Starting phenix.real_space_refine on Tue Mar 19 05:33:29 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ed3_28027/03_2024/8ed3_28027.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ed3_28027/03_2024/8ed3_28027.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ed3_28027/03_2024/8ed3_28027.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ed3_28027/03_2024/8ed3_28027.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ed3_28027/03_2024/8ed3_28027.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ed3_28027/03_2024/8ed3_28027.pdb" } resolution = 3.5 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.003 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 600 5.16 5 C 59280 2.51 5 N 14880 2.21 5 O 16380 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 38": "OE1" <-> "OE2" Residue "A PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 91": "OD1" <-> "OD2" Residue "A PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 38": "OE1" <-> "OE2" Residue "B PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 91": "OD1" <-> "OD2" Residue "B PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 38": "OE1" <-> "OE2" Residue "C PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 91": "OD1" <-> "OD2" Residue "C PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 38": "OE1" <-> "OE2" Residue "D PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 91": "OD1" <-> "OD2" Residue "D PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 38": "OE1" <-> "OE2" Residue "E PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 91": "OD1" <-> "OD2" Residue "E PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 38": "OE1" <-> "OE2" Residue "F PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 91": "OD1" <-> "OD2" Residue "F PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 38": "OE1" <-> "OE2" Residue "G PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 91": "OD1" <-> "OD2" Residue "G PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 38": "OE1" <-> "OE2" Residue "H PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 91": "OD1" <-> "OD2" Residue "H PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 38": "OE1" <-> "OE2" Residue "I PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 91": "OD1" <-> "OD2" Residue "I PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 38": "OE1" <-> "OE2" Residue "J PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 91": "OD1" <-> "OD2" Residue "J PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 38": "OE1" <-> "OE2" Residue "K PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 91": "OD1" <-> "OD2" Residue "K PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 38": "OE1" <-> "OE2" Residue "L PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 91": "OD1" <-> "OD2" Residue "L PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 38": "OE1" <-> "OE2" Residue "M PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 91": "OD1" <-> "OD2" Residue "M PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 38": "OE1" <-> "OE2" Residue "N PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 91": "OD1" <-> "OD2" Residue "N PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 38": "OE1" <-> "OE2" Residue "O PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 91": "OD1" <-> "OD2" Residue "O PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 38": "OE1" <-> "OE2" Residue "P PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 91": "OD1" <-> "OD2" Residue "P PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 38": "OE1" <-> "OE2" Residue "Q PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 91": "OD1" <-> "OD2" Residue "Q PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 38": "OE1" <-> "OE2" Residue "R PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 91": "OD1" <-> "OD2" Residue "R PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 38": "OE1" <-> "OE2" Residue "S PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 91": "OD1" <-> "OD2" Residue "S PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 38": "OE1" <-> "OE2" Residue "T PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 91": "OD1" <-> "OD2" Residue "T PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 38": "OE1" <-> "OE2" Residue "U PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 91": "OD1" <-> "OD2" Residue "U PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 38": "OE1" <-> "OE2" Residue "V PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 91": "OD1" <-> "OD2" Residue "V PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 38": "OE1" <-> "OE2" Residue "W PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 91": "OD1" <-> "OD2" Residue "W PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 38": "OE1" <-> "OE2" Residue "X PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 91": "OD1" <-> "OD2" Residue "X PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 38": "OE1" <-> "OE2" Residue "Y PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 91": "OD1" <-> "OD2" Residue "Y PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 38": "OE1" <-> "OE2" Residue "Z PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 91": "OD1" <-> "OD2" Residue "Z PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 38": "OE1" <-> "OE2" Residue "0 PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ASP 91": "OD1" <-> "OD2" Residue "0 PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 38": "OE1" <-> "OE2" Residue "1 PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 91": "OD1" <-> "OD2" Residue "1 PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 38": "OE1" <-> "OE2" Residue "2 PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 91": "OD1" <-> "OD2" Residue "2 PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 38": "OE1" <-> "OE2" Residue "3 PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 91": "OD1" <-> "OD2" Residue "3 PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 38": "OE1" <-> "OE2" Residue "4 PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 91": "OD1" <-> "OD2" Residue "4 PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 38": "OE1" <-> "OE2" Residue "5 PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 91": "OD1" <-> "OD2" Residue "5 PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 38": "OE1" <-> "OE2" Residue "6 PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 91": "OD1" <-> "OD2" Residue "6 PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 38": "OE1" <-> "OE2" Residue "7 PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ASP 91": "OD1" <-> "OD2" Residue "7 PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 38": "OE1" <-> "OE2" Residue "8 PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 91": "OD1" <-> "OD2" Residue "8 PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 38": "OE1" <-> "OE2" Residue "9 PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ASP 91": "OD1" <-> "OD2" Residue "9 PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 38": "OE1" <-> "OE2" Residue "a PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 91": "OD1" <-> "OD2" Residue "a PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 38": "OE1" <-> "OE2" Residue "b PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 91": "OD1" <-> "OD2" Residue "b PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 38": "OE1" <-> "OE2" Residue "c PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 91": "OD1" <-> "OD2" Residue "c PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 38": "OE1" <-> "OE2" Residue "d PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 91": "OD1" <-> "OD2" Residue "d PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 38": "OE1" <-> "OE2" Residue "e PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 91": "OD1" <-> "OD2" Residue "e PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 38": "OE1" <-> "OE2" Residue "f PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 91": "OD1" <-> "OD2" Residue "f PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 38": "OE1" <-> "OE2" Residue "g PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 91": "OD1" <-> "OD2" Residue "g PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 38": "OE1" <-> "OE2" Residue "h PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 91": "OD1" <-> "OD2" Residue "h PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 38": "OE1" <-> "OE2" Residue "i PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 91": "OD1" <-> "OD2" Residue "i PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 38": "OE1" <-> "OE2" Residue "j PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 91": "OD1" <-> "OD2" Residue "j PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 38": "OE1" <-> "OE2" Residue "k PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 91": "OD1" <-> "OD2" Residue "k PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 38": "OE1" <-> "OE2" Residue "l PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 91": "OD1" <-> "OD2" Residue "l PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 38": "OE1" <-> "OE2" Residue "m PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 91": "OD1" <-> "OD2" Residue "m PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 38": "OE1" <-> "OE2" Residue "n PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 91": "OD1" <-> "OD2" Residue "n PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 38": "OE1" <-> "OE2" Residue "o PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 91": "OD1" <-> "OD2" Residue "o PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 38": "OE1" <-> "OE2" Residue "p PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 91": "OD1" <-> "OD2" Residue "p PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 38": "OE1" <-> "OE2" Residue "q PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 91": "OD1" <-> "OD2" Residue "q PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 38": "OE1" <-> "OE2" Residue "r PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 91": "OD1" <-> "OD2" Residue "r PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 38": "OE1" <-> "OE2" Residue "s PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 91": "OD1" <-> "OD2" Residue "s PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 38": "OE1" <-> "OE2" Residue "t PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 91": "OD1" <-> "OD2" Residue "t PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 38": "OE1" <-> "OE2" Residue "u PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 91": "OD1" <-> "OD2" Residue "u PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 38": "OE1" <-> "OE2" Residue "v PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 91": "OD1" <-> "OD2" Residue "v PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 38": "OE1" <-> "OE2" Residue "w PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 91": "OD1" <-> "OD2" Residue "w PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 38": "OE1" <-> "OE2" Residue "x PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 91": "OD1" <-> "OD2" Residue "x PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.25s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 91140 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "B" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "C" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "D" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "E" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "F" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "G" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "H" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "I" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "J" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "K" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "L" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "M" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "N" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "O" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "P" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "Q" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "R" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "S" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "T" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "U" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "V" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "W" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "X" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "Y" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "Z" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "0" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "1" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "2" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "3" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "4" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "5" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "6" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "7" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "8" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "9" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "a" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "b" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "c" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "d" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "e" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "f" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "g" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "h" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "i" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "j" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "k" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "l" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "m" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "n" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "o" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "p" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "q" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "r" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "s" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "t" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "u" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "v" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "w" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Chain: "x" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1519 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 190} Time building chain proxies: 35.87, per 1000 atoms: 0.39 Number of scatterers: 91140 At special positions: 0 Unit cell: (273.79, 271.17, 239.73, 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 600 16.00 O 16380 8.00 N 14880 7.00 C 59280 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=60, symmetry=0 Simple disulfide: pdb=" SG CYS A 163 " - pdb=" SG CYS A 201 " distance=2.12 Simple disulfide: pdb=" SG CYS B 163 " - pdb=" SG CYS B 201 " distance=2.12 Simple disulfide: pdb=" SG CYS C 163 " - pdb=" SG CYS C 201 " distance=2.12 Simple disulfide: pdb=" SG CYS D 163 " - pdb=" SG CYS D 201 " distance=2.12 Simple disulfide: pdb=" SG CYS E 163 " - pdb=" SG CYS E 201 " distance=2.12 Simple disulfide: pdb=" SG CYS F 163 " - pdb=" SG CYS F 201 " distance=2.12 Simple disulfide: pdb=" SG CYS G 163 " - pdb=" SG CYS G 201 " distance=2.12 Simple disulfide: pdb=" SG CYS H 163 " - pdb=" SG CYS H 201 " distance=2.12 Simple disulfide: pdb=" SG CYS I 163 " - pdb=" SG CYS I 201 " distance=2.12 Simple disulfide: pdb=" SG CYS J 163 " - pdb=" SG CYS J 201 " distance=2.12 Simple disulfide: pdb=" SG CYS K 163 " - pdb=" SG CYS K 201 " distance=2.12 Simple disulfide: pdb=" SG CYS L 163 " - pdb=" SG CYS L 201 " distance=2.12 Simple disulfide: pdb=" SG CYS M 163 " - pdb=" SG CYS M 201 " distance=2.12 Simple disulfide: pdb=" SG CYS N 163 " - pdb=" SG CYS N 201 " distance=2.12 Simple disulfide: pdb=" SG CYS O 163 " - pdb=" SG CYS O 201 " distance=2.12 Simple disulfide: pdb=" SG CYS P 163 " - pdb=" SG CYS P 201 " distance=2.12 Simple disulfide: pdb=" SG CYS Q 163 " - pdb=" SG CYS Q 201 " distance=2.12 Simple disulfide: pdb=" SG CYS R 163 " - pdb=" SG CYS R 201 " distance=2.12 Simple disulfide: pdb=" SG CYS S 163 " - pdb=" SG CYS S 201 " distance=2.12 Simple disulfide: pdb=" SG CYS T 163 " - pdb=" SG CYS T 201 " distance=2.12 Simple disulfide: pdb=" SG CYS U 163 " - pdb=" SG CYS U 201 " distance=2.12 Simple disulfide: pdb=" SG CYS V 163 " - pdb=" SG CYS V 201 " distance=2.12 Simple disulfide: pdb=" SG CYS W 163 " - pdb=" SG CYS W 201 " distance=2.12 Simple disulfide: pdb=" SG CYS X 163 " - pdb=" SG CYS X 201 " distance=2.12 Simple disulfide: pdb=" SG CYS Y 163 " - pdb=" SG CYS Y 201 " distance=2.12 Simple disulfide: pdb=" SG CYS Z 163 " - pdb=" SG CYS Z 201 " distance=2.12 Simple disulfide: pdb=" SG CYS 0 163 " - pdb=" SG CYS 0 201 " distance=2.12 Simple disulfide: pdb=" SG CYS 1 163 " - pdb=" SG CYS 1 201 " distance=2.12 Simple disulfide: pdb=" SG CYS 2 163 " - pdb=" SG CYS 2 201 " distance=2.12 Simple disulfide: pdb=" SG CYS 3 163 " - pdb=" SG CYS 3 201 " distance=2.12 Simple disulfide: pdb=" SG CYS 4 163 " - pdb=" SG CYS 4 201 " distance=2.12 Simple disulfide: pdb=" SG CYS 5 163 " - pdb=" SG CYS 5 201 " distance=2.12 Simple disulfide: pdb=" SG CYS 6 163 " - pdb=" SG CYS 6 201 " distance=2.12 Simple disulfide: pdb=" SG CYS 7 163 " - pdb=" SG CYS 7 201 " distance=2.12 Simple disulfide: pdb=" SG CYS 8 163 " - pdb=" SG CYS 8 201 " distance=2.12 Simple disulfide: pdb=" SG CYS 9 163 " - pdb=" SG CYS 9 201 " distance=2.12 Simple disulfide: pdb=" SG CYS a 163 " - pdb=" SG CYS a 201 " distance=2.12 Simple disulfide: pdb=" SG CYS b 163 " - pdb=" SG CYS b 201 " distance=2.12 Simple disulfide: pdb=" SG CYS c 163 " - pdb=" SG CYS c 201 " distance=2.12 Simple disulfide: pdb=" SG CYS d 163 " - pdb=" SG CYS d 201 " distance=2.12 Simple disulfide: pdb=" SG CYS e 163 " - pdb=" SG CYS e 201 " distance=2.12 Simple disulfide: pdb=" SG CYS f 163 " - pdb=" SG CYS f 201 " distance=2.12 Simple disulfide: pdb=" SG CYS g 163 " - pdb=" SG CYS g 201 " distance=2.12 Simple disulfide: pdb=" SG CYS h 163 " - pdb=" SG CYS h 201 " distance=2.12 Simple disulfide: pdb=" SG CYS i 163 " - pdb=" SG CYS i 201 " distance=2.12 Simple disulfide: pdb=" SG CYS j 163 " - pdb=" SG CYS j 201 " distance=2.12 Simple disulfide: pdb=" SG CYS k 163 " - pdb=" SG CYS k 201 " distance=2.12 Simple disulfide: pdb=" SG CYS l 163 " - pdb=" SG CYS l 201 " distance=2.12 Simple disulfide: pdb=" SG CYS m 163 " - pdb=" SG CYS m 201 " distance=2.12 Simple disulfide: pdb=" SG CYS n 163 " - pdb=" SG CYS n 201 " distance=2.12 Simple disulfide: pdb=" SG CYS o 163 " - pdb=" SG CYS o 201 " distance=2.12 Simple disulfide: pdb=" SG CYS p 163 " - pdb=" SG CYS p 201 " distance=2.12 Simple disulfide: pdb=" SG CYS q 163 " - pdb=" SG CYS q 201 " distance=2.12 Simple disulfide: pdb=" SG CYS r 163 " - pdb=" SG CYS r 201 " distance=2.12 Simple disulfide: pdb=" SG CYS s 163 " - pdb=" SG CYS s 201 " distance=2.12 Simple disulfide: pdb=" SG CYS t 163 " - pdb=" SG CYS t 201 " distance=2.12 Simple disulfide: pdb=" SG CYS u 163 " - pdb=" SG CYS u 201 " distance=2.12 Simple disulfide: pdb=" SG CYS v 163 " - pdb=" SG CYS v 201 " distance=2.12 Simple disulfide: pdb=" SG CYS w 163 " - pdb=" SG CYS w 201 " distance=2.12 Simple disulfide: pdb=" SG CYS x 163 " - pdb=" SG CYS x 201 " distance=2.12 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: 25.89 Conformation dependent library (CDL) restraints added in 12.5 seconds 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 21840 Finding SS restraints... Secondary structure from input PDB file: 720 helices and 180 sheets defined 59.7% alpha, 10.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 9.84 Creating SS restraints... Processing helix chain 'A' and resid 1 through 9 Processing helix chain 'A' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY A 32 " --> pdb=" O ALA A 28 " (cutoff:3.500A) Processing helix chain 'A' and resid 45 through 53 Processing helix chain 'A' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS A 57 " --> pdb=" O LEU A 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU A 58 " --> pdb=" O SER A 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 53 through 58' Processing helix chain 'A' and resid 70 through 80 Processing helix chain 'A' and resid 91 through 102 Processing helix chain 'A' and resid 111 through 120 Processing helix chain 'A' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL A 134 " --> pdb=" O PRO A 130 " (cutoff:3.500A) Processing helix chain 'A' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL A 139 " --> pdb=" O GLY A 135 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N GLY A 144 " --> pdb=" O LYS A 140 " (cutoff:3.500A) Processing helix chain 'A' and resid 161 through 169 Processing helix chain 'A' and resid 176 through 181 Processing helix chain 'A' and resid 183 through 200 Processing helix chain 'B' and resid 2 through 9 Processing helix chain 'B' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY B 32 " --> pdb=" O ALA B 28 " (cutoff:3.500A) Processing helix chain 'B' and resid 45 through 53 Processing helix chain 'B' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS B 57 " --> pdb=" O LEU B 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU B 58 " --> pdb=" O SER B 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 53 through 58' Processing helix chain 'B' and resid 70 through 80 Processing helix chain 'B' and resid 91 through 102 Processing helix chain 'B' and resid 111 through 120 Processing helix chain 'B' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL B 134 " --> pdb=" O PRO B 130 " (cutoff:3.500A) Processing helix chain 'B' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL B 139 " --> pdb=" O GLY B 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY B 144 " --> pdb=" O LYS B 140 " (cutoff:3.500A) Processing helix chain 'B' and resid 161 through 169 removed outlier: 3.500A pdb=" N PHE B 166 " --> pdb=" O VAL B 162 " (cutoff:3.500A) Processing helix chain 'B' and resid 176 through 181 Processing helix chain 'B' and resid 183 through 200 Processing helix chain 'C' and resid 2 through 9 Processing helix chain 'C' and resid 18 through 32 removed outlier: 3.747A pdb=" N GLY C 32 " --> pdb=" O ALA C 28 " (cutoff:3.500A) Processing helix chain 'C' and resid 45 through 53 Processing helix chain 'C' and resid 53 through 58 removed outlier: 3.970A pdb=" N LYS C 57 " --> pdb=" O LEU C 53 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLU C 58 " --> pdb=" O SER C 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 53 through 58' Processing helix chain 'C' and resid 70 through 80 Processing helix chain 'C' and resid 91 through 102 Processing helix chain 'C' and resid 111 through 120 Processing helix chain 'C' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL C 134 " --> pdb=" O PRO C 130 " (cutoff:3.500A) Processing helix chain 'C' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL C 139 " --> pdb=" O GLY C 135 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N GLY C 144 " --> pdb=" O LYS C 140 " (cutoff:3.500A) Processing helix chain 'C' and resid 161 through 169 removed outlier: 3.500A pdb=" N PHE C 166 " --> pdb=" O VAL C 162 " (cutoff:3.500A) Processing helix chain 'C' and resid 176 through 181 Processing helix chain 'C' and resid 183 through 200 Processing helix chain 'D' and resid 2 through 9 Processing helix chain 'D' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY D 32 " --> pdb=" O ALA D 28 " (cutoff:3.500A) Processing helix chain 'D' and resid 45 through 53 Processing helix chain 'D' and resid 53 through 58 removed outlier: 3.970A pdb=" N LYS D 57 " --> pdb=" O LEU D 53 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLU D 58 " --> pdb=" O SER D 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 53 through 58' Processing helix chain 'D' and resid 70 through 80 Processing helix chain 'D' and resid 91 through 102 Processing helix chain 'D' and resid 111 through 120 Processing helix chain 'D' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL D 134 " --> pdb=" O PRO D 130 " (cutoff:3.500A) Processing helix chain 'D' and resid 135 through 144 removed outlier: 4.206A pdb=" N VAL D 139 " --> pdb=" O GLY D 135 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N GLY D 144 " --> pdb=" O LYS D 140 " (cutoff:3.500A) Processing helix chain 'D' and resid 161 through 169 Processing helix chain 'D' and resid 176 through 181 Processing helix chain 'D' and resid 183 through 200 Processing helix chain 'E' and resid 2 through 9 Processing helix chain 'E' and resid 18 through 32 removed outlier: 3.747A pdb=" N GLY E 32 " --> pdb=" O ALA E 28 " (cutoff:3.500A) Processing helix chain 'E' and resid 45 through 53 Processing helix chain 'E' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS E 57 " --> pdb=" O LEU E 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU E 58 " --> pdb=" O SER E 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 53 through 58' Processing helix chain 'E' and resid 70 through 80 Processing helix chain 'E' and resid 91 through 102 Processing helix chain 'E' and resid 111 through 120 Processing helix chain 'E' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL E 134 " --> pdb=" O PRO E 130 " (cutoff:3.500A) Processing helix chain 'E' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL E 139 " --> pdb=" O GLY E 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY E 144 " --> pdb=" O LYS E 140 " (cutoff:3.500A) Processing helix chain 'E' and resid 161 through 169 Processing helix chain 'E' and resid 176 through 181 Processing helix chain 'E' and resid 183 through 200 Processing helix chain 'F' and resid 2 through 9 Processing helix chain 'F' and resid 18 through 32 removed outlier: 3.747A pdb=" N GLY F 32 " --> pdb=" O ALA F 28 " (cutoff:3.500A) Processing helix chain 'F' and resid 45 through 53 Processing helix chain 'F' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS F 57 " --> pdb=" O LEU F 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU F 58 " --> pdb=" O SER F 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 53 through 58' Processing helix chain 'F' and resid 70 through 80 Processing helix chain 'F' and resid 91 through 102 Processing helix chain 'F' and resid 111 through 120 Processing helix chain 'F' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL F 134 " --> pdb=" O PRO F 130 " (cutoff:3.500A) Processing helix chain 'F' and resid 135 through 144 removed outlier: 4.206A pdb=" N VAL F 139 " --> pdb=" O GLY F 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY F 144 " --> pdb=" O LYS F 140 " (cutoff:3.500A) Processing helix chain 'F' and resid 161 through 169 Processing helix chain 'F' and resid 176 through 181 Processing helix chain 'F' and resid 183 through 200 Processing helix chain 'G' and resid 2 through 9 Processing helix chain 'G' and resid 18 through 32 removed outlier: 3.747A pdb=" N GLY G 32 " --> pdb=" O ALA G 28 " (cutoff:3.500A) Processing helix chain 'G' and resid 45 through 53 Processing helix chain 'G' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS G 57 " --> pdb=" O LEU G 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU G 58 " --> pdb=" O SER G 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 53 through 58' Processing helix chain 'G' and resid 70 through 80 Processing helix chain 'G' and resid 91 through 102 Processing helix chain 'G' and resid 111 through 120 Processing helix chain 'G' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL G 134 " --> pdb=" O PRO G 130 " (cutoff:3.500A) Processing helix chain 'G' and resid 135 through 144 removed outlier: 4.206A pdb=" N VAL G 139 " --> pdb=" O GLY G 135 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N GLY G 144 " --> pdb=" O LYS G 140 " (cutoff:3.500A) Processing helix chain 'G' and resid 161 through 169 removed outlier: 3.500A pdb=" N PHE G 166 " --> pdb=" O VAL G 162 " (cutoff:3.500A) Processing helix chain 'G' and resid 176 through 181 Processing helix chain 'G' and resid 183 through 200 Processing helix chain 'H' and resid 2 through 9 Processing helix chain 'H' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY H 32 " --> pdb=" O ALA H 28 " (cutoff:3.500A) Processing helix chain 'H' and resid 45 through 53 Processing helix chain 'H' and resid 53 through 58 removed outlier: 3.970A pdb=" N LYS H 57 " --> pdb=" O LEU H 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU H 58 " --> pdb=" O SER H 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 53 through 58' Processing helix chain 'H' and resid 70 through 80 Processing helix chain 'H' and resid 91 through 102 Processing helix chain 'H' and resid 111 through 120 Processing helix chain 'H' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL H 134 " --> pdb=" O PRO H 130 " (cutoff:3.500A) Processing helix chain 'H' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL H 139 " --> pdb=" O GLY H 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY H 144 " --> pdb=" O LYS H 140 " (cutoff:3.500A) Processing helix chain 'H' and resid 161 through 169 Processing helix chain 'H' and resid 176 through 181 Processing helix chain 'H' and resid 183 through 200 Processing helix chain 'I' and resid 2 through 9 Processing helix chain 'I' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY I 32 " --> pdb=" O ALA I 28 " (cutoff:3.500A) Processing helix chain 'I' and resid 45 through 53 Processing helix chain 'I' and resid 53 through 58 removed outlier: 3.972A pdb=" N LYS I 57 " --> pdb=" O LEU I 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU I 58 " --> pdb=" O SER I 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 53 through 58' Processing helix chain 'I' and resid 70 through 80 Processing helix chain 'I' and resid 91 through 102 Processing helix chain 'I' and resid 111 through 120 Processing helix chain 'I' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL I 134 " --> pdb=" O PRO I 130 " (cutoff:3.500A) Processing helix chain 'I' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL I 139 " --> pdb=" O GLY I 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY I 144 " --> pdb=" O LYS I 140 " (cutoff:3.500A) Processing helix chain 'I' and resid 161 through 169 Processing helix chain 'I' and resid 176 through 181 Processing helix chain 'I' and resid 183 through 200 Processing helix chain 'J' and resid 2 through 9 Processing helix chain 'J' and resid 18 through 32 removed outlier: 3.747A pdb=" N GLY J 32 " --> pdb=" O ALA J 28 " (cutoff:3.500A) Processing helix chain 'J' and resid 45 through 53 Processing helix chain 'J' and resid 53 through 58 removed outlier: 3.970A pdb=" N LYS J 57 " --> pdb=" O LEU J 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU J 58 " --> pdb=" O SER J 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 53 through 58' Processing helix chain 'J' and resid 70 through 80 Processing helix chain 'J' and resid 91 through 102 Processing helix chain 'J' and resid 111 through 120 Processing helix chain 'J' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL J 134 " --> pdb=" O PRO J 130 " (cutoff:3.500A) Processing helix chain 'J' and resid 135 through 144 removed outlier: 4.206A pdb=" N VAL J 139 " --> pdb=" O GLY J 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY J 144 " --> pdb=" O LYS J 140 " (cutoff:3.500A) Processing helix chain 'J' and resid 161 through 169 Processing helix chain 'J' and resid 176 through 181 Processing helix chain 'J' and resid 183 through 200 Processing helix chain 'K' and resid 2 through 9 Processing helix chain 'K' and resid 18 through 32 removed outlier: 3.747A pdb=" N GLY K 32 " --> pdb=" O ALA K 28 " (cutoff:3.500A) Processing helix chain 'K' and resid 45 through 53 Processing helix chain 'K' and resid 53 through 58 removed outlier: 3.970A pdb=" N LYS K 57 " --> pdb=" O LEU K 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU K 58 " --> pdb=" O SER K 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 53 through 58' Processing helix chain 'K' and resid 70 through 80 Processing helix chain 'K' and resid 91 through 102 Processing helix chain 'K' and resid 111 through 120 Processing helix chain 'K' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL K 134 " --> pdb=" O PRO K 130 " (cutoff:3.500A) Processing helix chain 'K' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL K 139 " --> pdb=" O GLY K 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY K 144 " --> pdb=" O LYS K 140 " (cutoff:3.500A) Processing helix chain 'K' and resid 161 through 169 Processing helix chain 'K' and resid 176 through 181 Processing helix chain 'K' and resid 183 through 200 Processing helix chain 'L' and resid 2 through 9 Processing helix chain 'L' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY L 32 " --> pdb=" O ALA L 28 " (cutoff:3.500A) Processing helix chain 'L' and resid 45 through 53 Processing helix chain 'L' and resid 53 through 58 removed outlier: 3.972A pdb=" N LYS L 57 " --> pdb=" O LEU L 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU L 58 " --> pdb=" O SER L 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 53 through 58' Processing helix chain 'L' and resid 70 through 80 Processing helix chain 'L' and resid 91 through 102 Processing helix chain 'L' and resid 111 through 120 Processing helix chain 'L' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL L 134 " --> pdb=" O PRO L 130 " (cutoff:3.500A) Processing helix chain 'L' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL L 139 " --> pdb=" O GLY L 135 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N GLY L 144 " --> pdb=" O LYS L 140 " (cutoff:3.500A) Processing helix chain 'L' and resid 161 through 169 Processing helix chain 'L' and resid 176 through 181 Processing helix chain 'L' and resid 183 through 200 Processing helix chain 'M' and resid 2 through 9 Processing helix chain 'M' and resid 18 through 32 removed outlier: 3.747A pdb=" N GLY M 32 " --> pdb=" O ALA M 28 " (cutoff:3.500A) Processing helix chain 'M' and resid 45 through 53 Processing helix chain 'M' and resid 53 through 58 removed outlier: 3.970A pdb=" N LYS M 57 " --> pdb=" O LEU M 53 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLU M 58 " --> pdb=" O SER M 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 53 through 58' Processing helix chain 'M' and resid 70 through 80 Processing helix chain 'M' and resid 91 through 102 Processing helix chain 'M' and resid 111 through 120 Processing helix chain 'M' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL M 134 " --> pdb=" O PRO M 130 " (cutoff:3.500A) Processing helix chain 'M' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL M 139 " --> pdb=" O GLY M 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY M 144 " --> pdb=" O LYS M 140 " (cutoff:3.500A) Processing helix chain 'M' and resid 161 through 169 Processing helix chain 'M' and resid 176 through 181 Processing helix chain 'M' and resid 183 through 200 Processing helix chain 'N' and resid 2 through 9 Processing helix chain 'N' and resid 18 through 32 removed outlier: 3.747A pdb=" N GLY N 32 " --> pdb=" O ALA N 28 " (cutoff:3.500A) Processing helix chain 'N' and resid 45 through 53 Processing helix chain 'N' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS N 57 " --> pdb=" O LEU N 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU N 58 " --> pdb=" O SER N 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 53 through 58' Processing helix chain 'N' and resid 70 through 80 Processing helix chain 'N' and resid 91 through 102 Processing helix chain 'N' and resid 111 through 120 Processing helix chain 'N' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL N 134 " --> pdb=" O PRO N 130 " (cutoff:3.500A) Processing helix chain 'N' and resid 135 through 144 removed outlier: 4.206A pdb=" N VAL N 139 " --> pdb=" O GLY N 135 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N GLY N 144 " --> pdb=" O LYS N 140 " (cutoff:3.500A) Processing helix chain 'N' and resid 161 through 169 Processing helix chain 'N' and resid 176 through 181 Processing helix chain 'N' and resid 183 through 200 Processing helix chain 'O' and resid 2 through 9 Processing helix chain 'O' and resid 18 through 32 removed outlier: 3.747A pdb=" N GLY O 32 " --> pdb=" O ALA O 28 " (cutoff:3.500A) Processing helix chain 'O' and resid 45 through 53 Processing helix chain 'O' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS O 57 " --> pdb=" O LEU O 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU O 58 " --> pdb=" O SER O 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 53 through 58' Processing helix chain 'O' and resid 70 through 80 Processing helix chain 'O' and resid 91 through 102 Processing helix chain 'O' and resid 111 through 120 Processing helix chain 'O' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL O 134 " --> pdb=" O PRO O 130 " (cutoff:3.500A) Processing helix chain 'O' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL O 139 " --> pdb=" O GLY O 135 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N GLY O 144 " --> pdb=" O LYS O 140 " (cutoff:3.500A) Processing helix chain 'O' and resid 161 through 169 Processing helix chain 'O' and resid 176 through 181 Processing helix chain 'O' and resid 183 through 200 Processing helix chain 'P' and resid 2 through 9 Processing helix chain 'P' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY P 32 " --> pdb=" O ALA P 28 " (cutoff:3.500A) Processing helix chain 'P' and resid 45 through 53 Processing helix chain 'P' and resid 53 through 58 removed outlier: 3.970A pdb=" N LYS P 57 " --> pdb=" O LEU P 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU P 58 " --> pdb=" O SER P 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 53 through 58' Processing helix chain 'P' and resid 70 through 80 Processing helix chain 'P' and resid 91 through 102 Processing helix chain 'P' and resid 111 through 120 Processing helix chain 'P' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL P 134 " --> pdb=" O PRO P 130 " (cutoff:3.500A) Processing helix chain 'P' and resid 135 through 144 removed outlier: 4.206A pdb=" N VAL P 139 " --> pdb=" O GLY P 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY P 144 " --> pdb=" O LYS P 140 " (cutoff:3.500A) Processing helix chain 'P' and resid 161 through 169 Processing helix chain 'P' and resid 176 through 181 Processing helix chain 'P' and resid 183 through 200 Processing helix chain 'Q' and resid 2 through 9 Processing helix chain 'Q' and resid 18 through 32 removed outlier: 3.747A pdb=" N GLY Q 32 " --> pdb=" O ALA Q 28 " (cutoff:3.500A) Processing helix chain 'Q' and resid 45 through 53 Processing helix chain 'Q' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS Q 57 " --> pdb=" O LEU Q 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU Q 58 " --> pdb=" O SER Q 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 53 through 58' Processing helix chain 'Q' and resid 70 through 80 Processing helix chain 'Q' and resid 91 through 102 Processing helix chain 'Q' and resid 111 through 120 Processing helix chain 'Q' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL Q 134 " --> pdb=" O PRO Q 130 " (cutoff:3.500A) Processing helix chain 'Q' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL Q 139 " --> pdb=" O GLY Q 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY Q 144 " --> pdb=" O LYS Q 140 " (cutoff:3.500A) Processing helix chain 'Q' and resid 161 through 169 removed outlier: 3.500A pdb=" N PHE Q 166 " --> pdb=" O VAL Q 162 " (cutoff:3.500A) Processing helix chain 'Q' and resid 176 through 181 Processing helix chain 'Q' and resid 183 through 200 Processing helix chain 'R' and resid 2 through 9 Processing helix chain 'R' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY R 32 " --> pdb=" O ALA R 28 " (cutoff:3.500A) Processing helix chain 'R' and resid 45 through 53 Processing helix chain 'R' and resid 53 through 58 removed outlier: 3.970A pdb=" N LYS R 57 " --> pdb=" O LEU R 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU R 58 " --> pdb=" O SER R 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 53 through 58' Processing helix chain 'R' and resid 70 through 80 Processing helix chain 'R' and resid 91 through 102 Processing helix chain 'R' and resid 111 through 120 Processing helix chain 'R' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL R 134 " --> pdb=" O PRO R 130 " (cutoff:3.500A) Processing helix chain 'R' and resid 135 through 144 removed outlier: 4.206A pdb=" N VAL R 139 " --> pdb=" O GLY R 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY R 144 " --> pdb=" O LYS R 140 " (cutoff:3.500A) Processing helix chain 'R' and resid 161 through 169 Processing helix chain 'R' and resid 176 through 181 Processing helix chain 'R' and resid 183 through 200 Processing helix chain 'S' and resid 2 through 9 Processing helix chain 'S' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY S 32 " --> pdb=" O ALA S 28 " (cutoff:3.500A) Processing helix chain 'S' and resid 45 through 53 Processing helix chain 'S' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS S 57 " --> pdb=" O LEU S 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU S 58 " --> pdb=" O SER S 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 53 through 58' Processing helix chain 'S' and resid 70 through 80 Processing helix chain 'S' and resid 91 through 102 Processing helix chain 'S' and resid 111 through 120 Processing helix chain 'S' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL S 134 " --> pdb=" O PRO S 130 " (cutoff:3.500A) Processing helix chain 'S' and resid 135 through 144 removed outlier: 4.206A pdb=" N VAL S 139 " --> pdb=" O GLY S 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY S 144 " --> pdb=" O LYS S 140 " (cutoff:3.500A) Processing helix chain 'S' and resid 161 through 169 Processing helix chain 'S' and resid 176 through 181 Processing helix chain 'S' and resid 183 through 200 Processing helix chain 'T' and resid 2 through 9 Processing helix chain 'T' and resid 18 through 32 removed outlier: 3.747A pdb=" N GLY T 32 " --> pdb=" O ALA T 28 " (cutoff:3.500A) Processing helix chain 'T' and resid 45 through 53 Processing helix chain 'T' and resid 53 through 58 removed outlier: 3.970A pdb=" N LYS T 57 " --> pdb=" O LEU T 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU T 58 " --> pdb=" O SER T 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 53 through 58' Processing helix chain 'T' and resid 70 through 80 Processing helix chain 'T' and resid 91 through 102 Processing helix chain 'T' and resid 111 through 120 Processing helix chain 'T' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL T 134 " --> pdb=" O PRO T 130 " (cutoff:3.500A) Processing helix chain 'T' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL T 139 " --> pdb=" O GLY T 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY T 144 " --> pdb=" O LYS T 140 " (cutoff:3.500A) Processing helix chain 'T' and resid 161 through 169 Processing helix chain 'T' and resid 176 through 181 Processing helix chain 'T' and resid 183 through 200 Processing helix chain 'U' and resid 2 through 9 Processing helix chain 'U' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY U 32 " --> pdb=" O ALA U 28 " (cutoff:3.500A) Processing helix chain 'U' and resid 45 through 53 Processing helix chain 'U' and resid 53 through 58 removed outlier: 3.970A pdb=" N LYS U 57 " --> pdb=" O LEU U 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU U 58 " --> pdb=" O SER U 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 53 through 58' Processing helix chain 'U' and resid 70 through 80 Processing helix chain 'U' and resid 91 through 102 Processing helix chain 'U' and resid 111 through 120 Processing helix chain 'U' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL U 134 " --> pdb=" O PRO U 130 " (cutoff:3.500A) Processing helix chain 'U' and resid 135 through 144 removed outlier: 4.206A pdb=" N VAL U 139 " --> pdb=" O GLY U 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY U 144 " --> pdb=" O LYS U 140 " (cutoff:3.500A) Processing helix chain 'U' and resid 161 through 169 Processing helix chain 'U' and resid 176 through 181 Processing helix chain 'U' and resid 183 through 200 Processing helix chain 'V' and resid 2 through 9 Processing helix chain 'V' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY V 32 " --> pdb=" O ALA V 28 " (cutoff:3.500A) Processing helix chain 'V' and resid 45 through 53 Processing helix chain 'V' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS V 57 " --> pdb=" O LEU V 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU V 58 " --> pdb=" O SER V 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 53 through 58' Processing helix chain 'V' and resid 70 through 80 Processing helix chain 'V' and resid 91 through 102 Processing helix chain 'V' and resid 111 through 120 Processing helix chain 'V' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL V 134 " --> pdb=" O PRO V 130 " (cutoff:3.500A) Processing helix chain 'V' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL V 139 " --> pdb=" O GLY V 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY V 144 " --> pdb=" O LYS V 140 " (cutoff:3.500A) Processing helix chain 'V' and resid 161 through 169 removed outlier: 3.500A pdb=" N PHE V 166 " --> pdb=" O VAL V 162 " (cutoff:3.500A) Processing helix chain 'V' and resid 176 through 181 Processing helix chain 'V' and resid 183 through 200 Processing helix chain 'W' and resid 2 through 9 Processing helix chain 'W' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY W 32 " --> pdb=" O ALA W 28 " (cutoff:3.500A) Processing helix chain 'W' and resid 45 through 53 Processing helix chain 'W' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS W 57 " --> pdb=" O LEU W 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU W 58 " --> pdb=" O SER W 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 53 through 58' Processing helix chain 'W' and resid 70 through 80 Processing helix chain 'W' and resid 91 through 102 Processing helix chain 'W' and resid 111 through 120 Processing helix chain 'W' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL W 134 " --> pdb=" O PRO W 130 " (cutoff:3.500A) Processing helix chain 'W' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL W 139 " --> pdb=" O GLY W 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY W 144 " --> pdb=" O LYS W 140 " (cutoff:3.500A) Processing helix chain 'W' and resid 161 through 169 Processing helix chain 'W' and resid 176 through 181 Processing helix chain 'W' and resid 183 through 200 Processing helix chain 'X' and resid 2 through 9 Processing helix chain 'X' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY X 32 " --> pdb=" O ALA X 28 " (cutoff:3.500A) Processing helix chain 'X' and resid 45 through 53 Processing helix chain 'X' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS X 57 " --> pdb=" O LEU X 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU X 58 " --> pdb=" O SER X 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 53 through 58' Processing helix chain 'X' and resid 70 through 80 Processing helix chain 'X' and resid 91 through 102 Processing helix chain 'X' and resid 111 through 120 Processing helix chain 'X' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL X 134 " --> pdb=" O PRO X 130 " (cutoff:3.500A) Processing helix chain 'X' and resid 135 through 144 removed outlier: 4.206A pdb=" N VAL X 139 " --> pdb=" O GLY X 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY X 144 " --> pdb=" O LYS X 140 " (cutoff:3.500A) Processing helix chain 'X' and resid 161 through 169 removed outlier: 3.500A pdb=" N PHE X 166 " --> pdb=" O VAL X 162 " (cutoff:3.500A) Processing helix chain 'X' and resid 176 through 181 Processing helix chain 'X' and resid 183 through 200 Processing helix chain 'Y' and resid 2 through 9 Processing helix chain 'Y' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY Y 32 " --> pdb=" O ALA Y 28 " (cutoff:3.500A) Processing helix chain 'Y' and resid 45 through 53 Processing helix chain 'Y' and resid 53 through 58 removed outlier: 3.970A pdb=" N LYS Y 57 " --> pdb=" O LEU Y 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU Y 58 " --> pdb=" O SER Y 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 53 through 58' Processing helix chain 'Y' and resid 70 through 80 Processing helix chain 'Y' and resid 91 through 102 Processing helix chain 'Y' and resid 111 through 120 Processing helix chain 'Y' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL Y 134 " --> pdb=" O PRO Y 130 " (cutoff:3.500A) Processing helix chain 'Y' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL Y 139 " --> pdb=" O GLY Y 135 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N GLY Y 144 " --> pdb=" O LYS Y 140 " (cutoff:3.500A) Processing helix chain 'Y' and resid 161 through 169 Processing helix chain 'Y' and resid 176 through 181 Processing helix chain 'Y' and resid 183 through 200 Processing helix chain 'Z' and resid 2 through 9 Processing helix chain 'Z' and resid 18 through 32 removed outlier: 3.747A pdb=" N GLY Z 32 " --> pdb=" O ALA Z 28 " (cutoff:3.500A) Processing helix chain 'Z' and resid 45 through 53 Processing helix chain 'Z' and resid 53 through 58 removed outlier: 3.970A pdb=" N LYS Z 57 " --> pdb=" O LEU Z 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU Z 58 " --> pdb=" O SER Z 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 53 through 58' Processing helix chain 'Z' and resid 70 through 80 Processing helix chain 'Z' and resid 91 through 102 Processing helix chain 'Z' and resid 111 through 120 Processing helix chain 'Z' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL Z 134 " --> pdb=" O PRO Z 130 " (cutoff:3.500A) Processing helix chain 'Z' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL Z 139 " --> pdb=" O GLY Z 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY Z 144 " --> pdb=" O LYS Z 140 " (cutoff:3.500A) Processing helix chain 'Z' and resid 161 through 169 Processing helix chain 'Z' and resid 176 through 181 Processing helix chain 'Z' and resid 183 through 200 Processing helix chain '0' and resid 2 through 9 Processing helix chain '0' and resid 18 through 32 removed outlier: 3.747A pdb=" N GLY 0 32 " --> pdb=" O ALA 0 28 " (cutoff:3.500A) Processing helix chain '0' and resid 45 through 53 Processing helix chain '0' and resid 53 through 58 removed outlier: 3.970A pdb=" N LYS 0 57 " --> pdb=" O LEU 0 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU 0 58 " --> pdb=" O SER 0 54 " (cutoff:3.500A) No H-bonds generated for 'chain '0' and resid 53 through 58' Processing helix chain '0' and resid 70 through 80 Processing helix chain '0' and resid 91 through 102 Processing helix chain '0' and resid 111 through 120 Processing helix chain '0' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL 0 134 " --> pdb=" O PRO 0 130 " (cutoff:3.500A) Processing helix chain '0' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL 0 139 " --> pdb=" O GLY 0 135 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N GLY 0 144 " --> pdb=" O LYS 0 140 " (cutoff:3.500A) Processing helix chain '0' and resid 161 through 169 removed outlier: 3.500A pdb=" N PHE 0 166 " --> pdb=" O VAL 0 162 " (cutoff:3.500A) Processing helix chain '0' and resid 176 through 181 Processing helix chain '0' and resid 183 through 200 Processing helix chain '1' and resid 2 through 9 Processing helix chain '1' and resid 18 through 32 removed outlier: 3.747A pdb=" N GLY 1 32 " --> pdb=" O ALA 1 28 " (cutoff:3.500A) Processing helix chain '1' and resid 45 through 53 Processing helix chain '1' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS 1 57 " --> pdb=" O LEU 1 53 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLU 1 58 " --> pdb=" O SER 1 54 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 53 through 58' Processing helix chain '1' and resid 70 through 80 Processing helix chain '1' and resid 91 through 102 Processing helix chain '1' and resid 111 through 120 Processing helix chain '1' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL 1 134 " --> pdb=" O PRO 1 130 " (cutoff:3.500A) Processing helix chain '1' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL 1 139 " --> pdb=" O GLY 1 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY 1 144 " --> pdb=" O LYS 1 140 " (cutoff:3.500A) Processing helix chain '1' and resid 161 through 169 removed outlier: 3.500A pdb=" N PHE 1 166 " --> pdb=" O VAL 1 162 " (cutoff:3.500A) Processing helix chain '1' and resid 176 through 181 Processing helix chain '1' and resid 183 through 200 Processing helix chain '2' and resid 2 through 9 Processing helix chain '2' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY 2 32 " --> pdb=" O ALA 2 28 " (cutoff:3.500A) Processing helix chain '2' and resid 45 through 53 Processing helix chain '2' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS 2 57 " --> pdb=" O LEU 2 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU 2 58 " --> pdb=" O SER 2 54 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 53 through 58' Processing helix chain '2' and resid 70 through 80 Processing helix chain '2' and resid 91 through 102 Processing helix chain '2' and resid 111 through 120 Processing helix chain '2' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL 2 134 " --> pdb=" O PRO 2 130 " (cutoff:3.500A) Processing helix chain '2' and resid 135 through 144 removed outlier: 4.206A pdb=" N VAL 2 139 " --> pdb=" O GLY 2 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY 2 144 " --> pdb=" O LYS 2 140 " (cutoff:3.500A) Processing helix chain '2' and resid 161 through 169 Processing helix chain '2' and resid 176 through 181 Processing helix chain '2' and resid 183 through 200 Processing helix chain '3' and resid 2 through 9 Processing helix chain '3' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY 3 32 " --> pdb=" O ALA 3 28 " (cutoff:3.500A) Processing helix chain '3' and resid 45 through 53 Processing helix chain '3' and resid 53 through 58 removed outlier: 3.970A pdb=" N LYS 3 57 " --> pdb=" O LEU 3 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU 3 58 " --> pdb=" O SER 3 54 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 53 through 58' Processing helix chain '3' and resid 70 through 80 Processing helix chain '3' and resid 91 through 102 Processing helix chain '3' and resid 111 through 120 Processing helix chain '3' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL 3 134 " --> pdb=" O PRO 3 130 " (cutoff:3.500A) Processing helix chain '3' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL 3 139 " --> pdb=" O GLY 3 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY 3 144 " --> pdb=" O LYS 3 140 " (cutoff:3.500A) Processing helix chain '3' and resid 161 through 169 removed outlier: 3.500A pdb=" N PHE 3 166 " --> pdb=" O VAL 3 162 " (cutoff:3.500A) Processing helix chain '3' and resid 176 through 181 Processing helix chain '3' and resid 183 through 200 Processing helix chain '4' and resid 2 through 9 Processing helix chain '4' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY 4 32 " --> pdb=" O ALA 4 28 " (cutoff:3.500A) Processing helix chain '4' and resid 45 through 53 Processing helix chain '4' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS 4 57 " --> pdb=" O LEU 4 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU 4 58 " --> pdb=" O SER 4 54 " (cutoff:3.500A) No H-bonds generated for 'chain '4' and resid 53 through 58' Processing helix chain '4' and resid 70 through 80 Processing helix chain '4' and resid 91 through 102 Processing helix chain '4' and resid 111 through 120 Processing helix chain '4' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL 4 134 " --> pdb=" O PRO 4 130 " (cutoff:3.500A) Processing helix chain '4' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL 4 139 " --> pdb=" O GLY 4 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY 4 144 " --> pdb=" O LYS 4 140 " (cutoff:3.500A) Processing helix chain '4' and resid 161 through 169 Processing helix chain '4' and resid 176 through 181 Processing helix chain '4' and resid 183 through 200 Processing helix chain '5' and resid 2 through 9 Processing helix chain '5' and resid 18 through 32 removed outlier: 3.747A pdb=" N GLY 5 32 " --> pdb=" O ALA 5 28 " (cutoff:3.500A) Processing helix chain '5' and resid 45 through 53 Processing helix chain '5' and resid 53 through 58 removed outlier: 3.970A pdb=" N LYS 5 57 " --> pdb=" O LEU 5 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU 5 58 " --> pdb=" O SER 5 54 " (cutoff:3.500A) No H-bonds generated for 'chain '5' and resid 53 through 58' Processing helix chain '5' and resid 70 through 80 Processing helix chain '5' and resid 91 through 102 Processing helix chain '5' and resid 111 through 120 Processing helix chain '5' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL 5 134 " --> pdb=" O PRO 5 130 " (cutoff:3.500A) Processing helix chain '5' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL 5 139 " --> pdb=" O GLY 5 135 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N GLY 5 144 " --> pdb=" O LYS 5 140 " (cutoff:3.500A) Processing helix chain '5' and resid 161 through 169 Processing helix chain '5' and resid 176 through 181 Processing helix chain '5' and resid 183 through 200 Processing helix chain '6' and resid 2 through 9 Processing helix chain '6' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY 6 32 " --> pdb=" O ALA 6 28 " (cutoff:3.500A) Processing helix chain '6' and resid 45 through 53 Processing helix chain '6' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS 6 57 " --> pdb=" O LEU 6 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU 6 58 " --> pdb=" O SER 6 54 " (cutoff:3.500A) No H-bonds generated for 'chain '6' and resid 53 through 58' Processing helix chain '6' and resid 70 through 80 Processing helix chain '6' and resid 91 through 102 Processing helix chain '6' and resid 111 through 120 Processing helix chain '6' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL 6 134 " --> pdb=" O PRO 6 130 " (cutoff:3.500A) Processing helix chain '6' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL 6 139 " --> pdb=" O GLY 6 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY 6 144 " --> pdb=" O LYS 6 140 " (cutoff:3.500A) Processing helix chain '6' and resid 161 through 169 Processing helix chain '6' and resid 176 through 181 Processing helix chain '6' and resid 183 through 200 Processing helix chain '7' and resid 2 through 9 Processing helix chain '7' and resid 18 through 32 removed outlier: 3.747A pdb=" N GLY 7 32 " --> pdb=" O ALA 7 28 " (cutoff:3.500A) Processing helix chain '7' and resid 45 through 53 Processing helix chain '7' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS 7 57 " --> pdb=" O LEU 7 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU 7 58 " --> pdb=" O SER 7 54 " (cutoff:3.500A) No H-bonds generated for 'chain '7' and resid 53 through 58' Processing helix chain '7' and resid 70 through 80 Processing helix chain '7' and resid 91 through 102 Processing helix chain '7' and resid 111 through 120 Processing helix chain '7' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL 7 134 " --> pdb=" O PRO 7 130 " (cutoff:3.500A) Processing helix chain '7' and resid 135 through 144 removed outlier: 4.206A pdb=" N VAL 7 139 " --> pdb=" O GLY 7 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY 7 144 " --> pdb=" O LYS 7 140 " (cutoff:3.500A) Processing helix chain '7' and resid 161 through 169 Processing helix chain '7' and resid 176 through 181 Processing helix chain '7' and resid 183 through 200 Processing helix chain '8' and resid 2 through 9 Processing helix chain '8' and resid 18 through 32 removed outlier: 3.747A pdb=" N GLY 8 32 " --> pdb=" O ALA 8 28 " (cutoff:3.500A) Processing helix chain '8' and resid 45 through 53 Processing helix chain '8' and resid 53 through 58 removed outlier: 3.970A pdb=" N LYS 8 57 " --> pdb=" O LEU 8 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU 8 58 " --> pdb=" O SER 8 54 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 53 through 58' Processing helix chain '8' and resid 70 through 80 Processing helix chain '8' and resid 91 through 102 Processing helix chain '8' and resid 111 through 120 Processing helix chain '8' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL 8 134 " --> pdb=" O PRO 8 130 " (cutoff:3.500A) Processing helix chain '8' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL 8 139 " --> pdb=" O GLY 8 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY 8 144 " --> pdb=" O LYS 8 140 " (cutoff:3.500A) Processing helix chain '8' and resid 161 through 169 Processing helix chain '8' and resid 176 through 181 Processing helix chain '8' and resid 183 through 200 Processing helix chain '9' and resid 2 through 9 Processing helix chain '9' and resid 18 through 32 removed outlier: 3.747A pdb=" N GLY 9 32 " --> pdb=" O ALA 9 28 " (cutoff:3.500A) Processing helix chain '9' and resid 45 through 53 Processing helix chain '9' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS 9 57 " --> pdb=" O LEU 9 53 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLU 9 58 " --> pdb=" O SER 9 54 " (cutoff:3.500A) No H-bonds generated for 'chain '9' and resid 53 through 58' Processing helix chain '9' and resid 70 through 80 Processing helix chain '9' and resid 91 through 102 Processing helix chain '9' and resid 111 through 120 Processing helix chain '9' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL 9 134 " --> pdb=" O PRO 9 130 " (cutoff:3.500A) Processing helix chain '9' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL 9 139 " --> pdb=" O GLY 9 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY 9 144 " --> pdb=" O LYS 9 140 " (cutoff:3.500A) Processing helix chain '9' and resid 161 through 169 removed outlier: 3.500A pdb=" N PHE 9 166 " --> pdb=" O VAL 9 162 " (cutoff:3.500A) Processing helix chain '9' and resid 176 through 181 Processing helix chain '9' and resid 183 through 200 Processing helix chain 'a' and resid 2 through 9 Processing helix chain 'a' and resid 18 through 32 removed outlier: 3.747A pdb=" N GLY a 32 " --> pdb=" O ALA a 28 " (cutoff:3.500A) Processing helix chain 'a' and resid 45 through 53 Processing helix chain 'a' and resid 53 through 58 removed outlier: 3.972A pdb=" N LYS a 57 " --> pdb=" O LEU a 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU a 58 " --> pdb=" O SER a 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 53 through 58' Processing helix chain 'a' and resid 70 through 80 Processing helix chain 'a' and resid 91 through 102 Processing helix chain 'a' and resid 111 through 120 Processing helix chain 'a' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL a 134 " --> pdb=" O PRO a 130 " (cutoff:3.500A) Processing helix chain 'a' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL a 139 " --> pdb=" O GLY a 135 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N GLY a 144 " --> pdb=" O LYS a 140 " (cutoff:3.500A) Processing helix chain 'a' and resid 161 through 169 Processing helix chain 'a' and resid 176 through 181 Processing helix chain 'a' and resid 183 through 200 Processing helix chain 'b' and resid 2 through 9 Processing helix chain 'b' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY b 32 " --> pdb=" O ALA b 28 " (cutoff:3.500A) Processing helix chain 'b' and resid 45 through 53 Processing helix chain 'b' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS b 57 " --> pdb=" O LEU b 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU b 58 " --> pdb=" O SER b 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 53 through 58' Processing helix chain 'b' and resid 70 through 80 Processing helix chain 'b' and resid 91 through 102 Processing helix chain 'b' and resid 111 through 120 Processing helix chain 'b' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL b 134 " --> pdb=" O PRO b 130 " (cutoff:3.500A) Processing helix chain 'b' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL b 139 " --> pdb=" O GLY b 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY b 144 " --> pdb=" O LYS b 140 " (cutoff:3.500A) Processing helix chain 'b' and resid 161 through 169 Processing helix chain 'b' and resid 176 through 181 Processing helix chain 'b' and resid 183 through 200 Processing helix chain 'c' and resid 2 through 9 Processing helix chain 'c' and resid 18 through 32 removed outlier: 3.747A pdb=" N GLY c 32 " --> pdb=" O ALA c 28 " (cutoff:3.500A) Processing helix chain 'c' and resid 45 through 53 Processing helix chain 'c' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS c 57 " --> pdb=" O LEU c 53 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLU c 58 " --> pdb=" O SER c 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 53 through 58' Processing helix chain 'c' and resid 70 through 80 Processing helix chain 'c' and resid 91 through 102 Processing helix chain 'c' and resid 111 through 120 Processing helix chain 'c' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL c 134 " --> pdb=" O PRO c 130 " (cutoff:3.500A) Processing helix chain 'c' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL c 139 " --> pdb=" O GLY c 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY c 144 " --> pdb=" O LYS c 140 " (cutoff:3.500A) Processing helix chain 'c' and resid 161 through 169 Processing helix chain 'c' and resid 176 through 181 Processing helix chain 'c' and resid 183 through 200 Processing helix chain 'd' and resid 2 through 9 Processing helix chain 'd' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY d 32 " --> pdb=" O ALA d 28 " (cutoff:3.500A) Processing helix chain 'd' and resid 45 through 53 Processing helix chain 'd' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS d 57 " --> pdb=" O LEU d 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU d 58 " --> pdb=" O SER d 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 53 through 58' Processing helix chain 'd' and resid 70 through 80 Processing helix chain 'd' and resid 91 through 102 Processing helix chain 'd' and resid 111 through 120 Processing helix chain 'd' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL d 134 " --> pdb=" O PRO d 130 " (cutoff:3.500A) Processing helix chain 'd' and resid 135 through 144 removed outlier: 4.208A pdb=" N VAL d 139 " --> pdb=" O GLY d 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY d 144 " --> pdb=" O LYS d 140 " (cutoff:3.500A) Processing helix chain 'd' and resid 161 through 169 Processing helix chain 'd' and resid 176 through 181 Processing helix chain 'd' and resid 183 through 200 Processing helix chain 'e' and resid 2 through 9 Processing helix chain 'e' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY e 32 " --> pdb=" O ALA e 28 " (cutoff:3.500A) Processing helix chain 'e' and resid 45 through 53 Processing helix chain 'e' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS e 57 " --> pdb=" O LEU e 53 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLU e 58 " --> pdb=" O SER e 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 53 through 58' Processing helix chain 'e' and resid 70 through 80 Processing helix chain 'e' and resid 91 through 102 Processing helix chain 'e' and resid 111 through 120 Processing helix chain 'e' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL e 134 " --> pdb=" O PRO e 130 " (cutoff:3.500A) Processing helix chain 'e' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL e 139 " --> pdb=" O GLY e 135 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N GLY e 144 " --> pdb=" O LYS e 140 " (cutoff:3.500A) Processing helix chain 'e' and resid 161 through 169 removed outlier: 3.500A pdb=" N PHE e 166 " --> pdb=" O VAL e 162 " (cutoff:3.500A) Processing helix chain 'e' and resid 176 through 181 Processing helix chain 'e' and resid 183 through 200 Processing helix chain 'f' and resid 2 through 9 Processing helix chain 'f' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY f 32 " --> pdb=" O ALA f 28 " (cutoff:3.500A) Processing helix chain 'f' and resid 45 through 53 Processing helix chain 'f' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS f 57 " --> pdb=" O LEU f 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU f 58 " --> pdb=" O SER f 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 53 through 58' Processing helix chain 'f' and resid 70 through 80 Processing helix chain 'f' and resid 91 through 102 Processing helix chain 'f' and resid 111 through 120 Processing helix chain 'f' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL f 134 " --> pdb=" O PRO f 130 " (cutoff:3.500A) Processing helix chain 'f' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL f 139 " --> pdb=" O GLY f 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY f 144 " --> pdb=" O LYS f 140 " (cutoff:3.500A) Processing helix chain 'f' and resid 161 through 169 Processing helix chain 'f' and resid 176 through 181 Processing helix chain 'f' and resid 183 through 200 Processing helix chain 'g' and resid 2 through 9 Processing helix chain 'g' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY g 32 " --> pdb=" O ALA g 28 " (cutoff:3.500A) Processing helix chain 'g' and resid 45 through 53 Processing helix chain 'g' and resid 53 through 58 removed outlier: 3.970A pdb=" N LYS g 57 " --> pdb=" O LEU g 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU g 58 " --> pdb=" O SER g 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 53 through 58' Processing helix chain 'g' and resid 70 through 80 Processing helix chain 'g' and resid 91 through 102 Processing helix chain 'g' and resid 111 through 120 Processing helix chain 'g' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL g 134 " --> pdb=" O PRO g 130 " (cutoff:3.500A) Processing helix chain 'g' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL g 139 " --> pdb=" O GLY g 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY g 144 " --> pdb=" O LYS g 140 " (cutoff:3.500A) Processing helix chain 'g' and resid 161 through 169 Processing helix chain 'g' and resid 176 through 181 Processing helix chain 'g' and resid 183 through 200 Processing helix chain 'h' and resid 2 through 9 Processing helix chain 'h' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY h 32 " --> pdb=" O ALA h 28 " (cutoff:3.500A) Processing helix chain 'h' and resid 45 through 53 Processing helix chain 'h' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS h 57 " --> pdb=" O LEU h 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU h 58 " --> pdb=" O SER h 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 53 through 58' Processing helix chain 'h' and resid 70 through 80 Processing helix chain 'h' and resid 91 through 102 Processing helix chain 'h' and resid 111 through 120 Processing helix chain 'h' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL h 134 " --> pdb=" O PRO h 130 " (cutoff:3.500A) Processing helix chain 'h' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL h 139 " --> pdb=" O GLY h 135 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N GLY h 144 " --> pdb=" O LYS h 140 " (cutoff:3.500A) Processing helix chain 'h' and resid 161 through 169 Processing helix chain 'h' and resid 176 through 181 Processing helix chain 'h' and resid 183 through 200 Processing helix chain 'i' and resid 2 through 9 Processing helix chain 'i' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY i 32 " --> pdb=" O ALA i 28 " (cutoff:3.500A) Processing helix chain 'i' and resid 45 through 53 Processing helix chain 'i' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS i 57 " --> pdb=" O LEU i 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU i 58 " --> pdb=" O SER i 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 53 through 58' Processing helix chain 'i' and resid 70 through 80 Processing helix chain 'i' and resid 91 through 102 Processing helix chain 'i' and resid 111 through 120 Processing helix chain 'i' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL i 134 " --> pdb=" O PRO i 130 " (cutoff:3.500A) Processing helix chain 'i' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL i 139 " --> pdb=" O GLY i 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY i 144 " --> pdb=" O LYS i 140 " (cutoff:3.500A) Processing helix chain 'i' and resid 161 through 169 Processing helix chain 'i' and resid 176 through 181 Processing helix chain 'i' and resid 183 through 200 Processing helix chain 'j' and resid 2 through 9 Processing helix chain 'j' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY j 32 " --> pdb=" O ALA j 28 " (cutoff:3.500A) Processing helix chain 'j' and resid 45 through 53 Processing helix chain 'j' and resid 53 through 58 removed outlier: 3.970A pdb=" N LYS j 57 " --> pdb=" O LEU j 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU j 58 " --> pdb=" O SER j 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 53 through 58' Processing helix chain 'j' and resid 70 through 80 Processing helix chain 'j' and resid 91 through 102 Processing helix chain 'j' and resid 111 through 120 Processing helix chain 'j' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL j 134 " --> pdb=" O PRO j 130 " (cutoff:3.500A) Processing helix chain 'j' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL j 139 " --> pdb=" O GLY j 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY j 144 " --> pdb=" O LYS j 140 " (cutoff:3.500A) Processing helix chain 'j' and resid 161 through 169 removed outlier: 3.500A pdb=" N PHE j 166 " --> pdb=" O VAL j 162 " (cutoff:3.500A) Processing helix chain 'j' and resid 176 through 181 Processing helix chain 'j' and resid 183 through 200 Processing helix chain 'k' and resid 2 through 9 Processing helix chain 'k' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY k 32 " --> pdb=" O ALA k 28 " (cutoff:3.500A) Processing helix chain 'k' and resid 45 through 53 Processing helix chain 'k' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS k 57 " --> pdb=" O LEU k 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU k 58 " --> pdb=" O SER k 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 53 through 58' Processing helix chain 'k' and resid 70 through 80 Processing helix chain 'k' and resid 91 through 102 Processing helix chain 'k' and resid 111 through 120 Processing helix chain 'k' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL k 134 " --> pdb=" O PRO k 130 " (cutoff:3.500A) Processing helix chain 'k' and resid 135 through 144 removed outlier: 4.208A pdb=" N VAL k 139 " --> pdb=" O GLY k 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY k 144 " --> pdb=" O LYS k 140 " (cutoff:3.500A) Processing helix chain 'k' and resid 161 through 169 Processing helix chain 'k' and resid 176 through 181 Processing helix chain 'k' and resid 183 through 200 Processing helix chain 'l' and resid 2 through 9 Processing helix chain 'l' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY l 32 " --> pdb=" O ALA l 28 " (cutoff:3.500A) Processing helix chain 'l' and resid 45 through 53 Processing helix chain 'l' and resid 53 through 58 removed outlier: 3.970A pdb=" N LYS l 57 " --> pdb=" O LEU l 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU l 58 " --> pdb=" O SER l 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 53 through 58' Processing helix chain 'l' and resid 70 through 80 Processing helix chain 'l' and resid 91 through 102 Processing helix chain 'l' and resid 111 through 120 Processing helix chain 'l' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL l 134 " --> pdb=" O PRO l 130 " (cutoff:3.500A) Processing helix chain 'l' and resid 135 through 144 removed outlier: 4.206A pdb=" N VAL l 139 " --> pdb=" O GLY l 135 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N GLY l 144 " --> pdb=" O LYS l 140 " (cutoff:3.500A) Processing helix chain 'l' and resid 161 through 169 Processing helix chain 'l' and resid 176 through 181 Processing helix chain 'l' and resid 183 through 200 Processing helix chain 'm' and resid 2 through 9 Processing helix chain 'm' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY m 32 " --> pdb=" O ALA m 28 " (cutoff:3.500A) Processing helix chain 'm' and resid 45 through 53 Processing helix chain 'm' and resid 53 through 58 removed outlier: 3.970A pdb=" N LYS m 57 " --> pdb=" O LEU m 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU m 58 " --> pdb=" O SER m 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 53 through 58' Processing helix chain 'm' and resid 70 through 80 Processing helix chain 'm' and resid 91 through 102 Processing helix chain 'm' and resid 111 through 120 Processing helix chain 'm' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL m 134 " --> pdb=" O PRO m 130 " (cutoff:3.500A) Processing helix chain 'm' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL m 139 " --> pdb=" O GLY m 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY m 144 " --> pdb=" O LYS m 140 " (cutoff:3.500A) Processing helix chain 'm' and resid 161 through 169 Processing helix chain 'm' and resid 176 through 181 Processing helix chain 'm' and resid 183 through 200 Processing helix chain 'n' and resid 2 through 9 Processing helix chain 'n' and resid 18 through 32 removed outlier: 3.747A pdb=" N GLY n 32 " --> pdb=" O ALA n 28 " (cutoff:3.500A) Processing helix chain 'n' and resid 45 through 53 Processing helix chain 'n' and resid 53 through 58 removed outlier: 3.970A pdb=" N LYS n 57 " --> pdb=" O LEU n 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU n 58 " --> pdb=" O SER n 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 53 through 58' Processing helix chain 'n' and resid 70 through 80 Processing helix chain 'n' and resid 91 through 102 Processing helix chain 'n' and resid 111 through 120 Processing helix chain 'n' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL n 134 " --> pdb=" O PRO n 130 " (cutoff:3.500A) Processing helix chain 'n' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL n 139 " --> pdb=" O GLY n 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY n 144 " --> pdb=" O LYS n 140 " (cutoff:3.500A) Processing helix chain 'n' and resid 161 through 169 Processing helix chain 'n' and resid 176 through 181 Processing helix chain 'n' and resid 183 through 200 Processing helix chain 'o' and resid 2 through 9 Processing helix chain 'o' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY o 32 " --> pdb=" O ALA o 28 " (cutoff:3.500A) Processing helix chain 'o' and resid 45 through 53 Processing helix chain 'o' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS o 57 " --> pdb=" O LEU o 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU o 58 " --> pdb=" O SER o 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 53 through 58' Processing helix chain 'o' and resid 70 through 80 Processing helix chain 'o' and resid 91 through 102 Processing helix chain 'o' and resid 111 through 120 Processing helix chain 'o' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL o 134 " --> pdb=" O PRO o 130 " (cutoff:3.500A) Processing helix chain 'o' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL o 139 " --> pdb=" O GLY o 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY o 144 " --> pdb=" O LYS o 140 " (cutoff:3.500A) Processing helix chain 'o' and resid 161 through 169 Processing helix chain 'o' and resid 176 through 181 Processing helix chain 'o' and resid 183 through 200 Processing helix chain 'p' and resid 2 through 9 Processing helix chain 'p' and resid 18 through 32 removed outlier: 3.747A pdb=" N GLY p 32 " --> pdb=" O ALA p 28 " (cutoff:3.500A) Processing helix chain 'p' and resid 45 through 53 Processing helix chain 'p' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS p 57 " --> pdb=" O LEU p 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU p 58 " --> pdb=" O SER p 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 53 through 58' Processing helix chain 'p' and resid 70 through 80 Processing helix chain 'p' and resid 91 through 102 Processing helix chain 'p' and resid 111 through 120 Processing helix chain 'p' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL p 134 " --> pdb=" O PRO p 130 " (cutoff:3.500A) Processing helix chain 'p' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL p 139 " --> pdb=" O GLY p 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY p 144 " --> pdb=" O LYS p 140 " (cutoff:3.500A) Processing helix chain 'p' and resid 161 through 169 removed outlier: 3.501A pdb=" N PHE p 166 " --> pdb=" O VAL p 162 " (cutoff:3.500A) Processing helix chain 'p' and resid 176 through 181 Processing helix chain 'p' and resid 183 through 200 Processing helix chain 'q' and resid 2 through 9 Processing helix chain 'q' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY q 32 " --> pdb=" O ALA q 28 " (cutoff:3.500A) Processing helix chain 'q' and resid 45 through 53 Processing helix chain 'q' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS q 57 " --> pdb=" O LEU q 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU q 58 " --> pdb=" O SER q 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 53 through 58' Processing helix chain 'q' and resid 70 through 80 Processing helix chain 'q' and resid 91 through 102 Processing helix chain 'q' and resid 111 through 120 Processing helix chain 'q' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL q 134 " --> pdb=" O PRO q 130 " (cutoff:3.500A) Processing helix chain 'q' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL q 139 " --> pdb=" O GLY q 135 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N GLY q 144 " --> pdb=" O LYS q 140 " (cutoff:3.500A) Processing helix chain 'q' and resid 161 through 169 Processing helix chain 'q' and resid 176 through 181 Processing helix chain 'q' and resid 183 through 200 Processing helix chain 'r' and resid 2 through 9 Processing helix chain 'r' and resid 18 through 32 removed outlier: 3.747A pdb=" N GLY r 32 " --> pdb=" O ALA r 28 " (cutoff:3.500A) Processing helix chain 'r' and resid 45 through 53 Processing helix chain 'r' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS r 57 " --> pdb=" O LEU r 53 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N GLU r 58 " --> pdb=" O SER r 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 53 through 58' Processing helix chain 'r' and resid 70 through 80 Processing helix chain 'r' and resid 91 through 102 Processing helix chain 'r' and resid 111 through 120 Processing helix chain 'r' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL r 134 " --> pdb=" O PRO r 130 " (cutoff:3.500A) Processing helix chain 'r' and resid 135 through 144 removed outlier: 4.206A pdb=" N VAL r 139 " --> pdb=" O GLY r 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY r 144 " --> pdb=" O LYS r 140 " (cutoff:3.500A) Processing helix chain 'r' and resid 161 through 169 Processing helix chain 'r' and resid 176 through 181 Processing helix chain 'r' and resid 183 through 200 Processing helix chain 's' and resid 2 through 9 Processing helix chain 's' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY s 32 " --> pdb=" O ALA s 28 " (cutoff:3.500A) Processing helix chain 's' and resid 45 through 53 Processing helix chain 's' and resid 53 through 58 removed outlier: 3.970A pdb=" N LYS s 57 " --> pdb=" O LEU s 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU s 58 " --> pdb=" O SER s 54 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 53 through 58' Processing helix chain 's' and resid 70 through 80 Processing helix chain 's' and resid 91 through 102 Processing helix chain 's' and resid 111 through 120 Processing helix chain 's' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL s 134 " --> pdb=" O PRO s 130 " (cutoff:3.500A) Processing helix chain 's' and resid 135 through 144 removed outlier: 4.206A pdb=" N VAL s 139 " --> pdb=" O GLY s 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY s 144 " --> pdb=" O LYS s 140 " (cutoff:3.500A) Processing helix chain 's' and resid 161 through 169 Processing helix chain 's' and resid 176 through 181 Processing helix chain 's' and resid 183 through 200 Processing helix chain 't' and resid 2 through 9 Processing helix chain 't' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY t 32 " --> pdb=" O ALA t 28 " (cutoff:3.500A) Processing helix chain 't' and resid 45 through 53 Processing helix chain 't' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS t 57 " --> pdb=" O LEU t 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU t 58 " --> pdb=" O SER t 54 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 53 through 58' Processing helix chain 't' and resid 70 through 80 Processing helix chain 't' and resid 91 through 102 Processing helix chain 't' and resid 111 through 120 Processing helix chain 't' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL t 134 " --> pdb=" O PRO t 130 " (cutoff:3.500A) Processing helix chain 't' and resid 135 through 144 removed outlier: 4.206A pdb=" N VAL t 139 " --> pdb=" O GLY t 135 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N GLY t 144 " --> pdb=" O LYS t 140 " (cutoff:3.500A) Processing helix chain 't' and resid 161 through 169 Processing helix chain 't' and resid 176 through 181 Processing helix chain 't' and resid 183 through 200 Processing helix chain 'u' and resid 2 through 9 Processing helix chain 'u' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY u 32 " --> pdb=" O ALA u 28 " (cutoff:3.500A) Processing helix chain 'u' and resid 45 through 53 Processing helix chain 'u' and resid 53 through 58 removed outlier: 3.970A pdb=" N LYS u 57 " --> pdb=" O LEU u 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU u 58 " --> pdb=" O SER u 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 53 through 58' Processing helix chain 'u' and resid 70 through 80 Processing helix chain 'u' and resid 91 through 102 Processing helix chain 'u' and resid 111 through 120 Processing helix chain 'u' and resid 130 through 135 removed outlier: 3.580A pdb=" N VAL u 134 " --> pdb=" O PRO u 130 " (cutoff:3.500A) Processing helix chain 'u' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL u 139 " --> pdb=" O GLY u 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY u 144 " --> pdb=" O LYS u 140 " (cutoff:3.500A) Processing helix chain 'u' and resid 161 through 169 Processing helix chain 'u' and resid 176 through 181 Processing helix chain 'u' and resid 183 through 200 Processing helix chain 'v' and resid 2 through 9 Processing helix chain 'v' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY v 32 " --> pdb=" O ALA v 28 " (cutoff:3.500A) Processing helix chain 'v' and resid 45 through 53 Processing helix chain 'v' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS v 57 " --> pdb=" O LEU v 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU v 58 " --> pdb=" O SER v 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 53 through 58' Processing helix chain 'v' and resid 70 through 80 Processing helix chain 'v' and resid 91 through 102 Processing helix chain 'v' and resid 111 through 120 Processing helix chain 'v' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL v 134 " --> pdb=" O PRO v 130 " (cutoff:3.500A) Processing helix chain 'v' and resid 135 through 144 removed outlier: 4.206A pdb=" N VAL v 139 " --> pdb=" O GLY v 135 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N GLY v 144 " --> pdb=" O LYS v 140 " (cutoff:3.500A) Processing helix chain 'v' and resid 161 through 169 Processing helix chain 'v' and resid 176 through 181 Processing helix chain 'v' and resid 183 through 200 Processing helix chain 'w' and resid 2 through 9 Processing helix chain 'w' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY w 32 " --> pdb=" O ALA w 28 " (cutoff:3.500A) Processing helix chain 'w' and resid 45 through 53 Processing helix chain 'w' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS w 57 " --> pdb=" O LEU w 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU w 58 " --> pdb=" O SER w 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 53 through 58' Processing helix chain 'w' and resid 70 through 80 Processing helix chain 'w' and resid 91 through 102 Processing helix chain 'w' and resid 111 through 120 Processing helix chain 'w' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL w 134 " --> pdb=" O PRO w 130 " (cutoff:3.500A) Processing helix chain 'w' and resid 135 through 144 removed outlier: 4.206A pdb=" N VAL w 139 " --> pdb=" O GLY w 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY w 144 " --> pdb=" O LYS w 140 " (cutoff:3.500A) Processing helix chain 'w' and resid 161 through 169 Processing helix chain 'w' and resid 176 through 181 Processing helix chain 'w' and resid 183 through 200 Processing helix chain 'x' and resid 2 through 9 Processing helix chain 'x' and resid 18 through 32 removed outlier: 3.748A pdb=" N GLY x 32 " --> pdb=" O ALA x 28 " (cutoff:3.500A) Processing helix chain 'x' and resid 45 through 53 Processing helix chain 'x' and resid 53 through 58 removed outlier: 3.971A pdb=" N LYS x 57 " --> pdb=" O LEU x 53 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU x 58 " --> pdb=" O SER x 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 53 through 58' Processing helix chain 'x' and resid 70 through 80 Processing helix chain 'x' and resid 91 through 102 Processing helix chain 'x' and resid 111 through 120 Processing helix chain 'x' and resid 130 through 135 removed outlier: 3.581A pdb=" N VAL x 134 " --> pdb=" O PRO x 130 " (cutoff:3.500A) Processing helix chain 'x' and resid 135 through 144 removed outlier: 4.207A pdb=" N VAL x 139 " --> pdb=" O GLY x 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY x 144 " --> pdb=" O LYS x 140 " (cutoff:3.500A) Processing helix chain 'x' and resid 161 through 169 Processing helix chain 'x' and resid 176 through 181 Processing helix chain 'x' and resid 183 through 200 Processing sheet with id=AA1, first strand: chain 'A' and resid 62 through 66 removed outlier: 6.602A pdb=" N ALA A 12 " --> pdb=" O GLU A 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR A 40 " --> pdb=" O ALA A 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU A 14 " --> pdb=" O THR A 40 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE A 85 " --> pdb=" O MET A 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA2 Processing sheet with id=AA3, first strand: chain 'A' and resid 108 through 109 Processing sheet with id=AA4, first strand: chain 'B' and resid 62 through 66 removed outlier: 6.604A pdb=" N ALA B 12 " --> pdb=" O GLU B 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR B 40 " --> pdb=" O ALA B 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU B 14 " --> pdb=" O THR B 40 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 85 through 86 removed outlier: 6.903A pdb=" N ILE B 85 " --> pdb=" O MET B 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA5 Processing sheet with id=AA6, first strand: chain 'B' and resid 108 through 109 Processing sheet with id=AA7, first strand: chain 'C' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA C 12 " --> pdb=" O GLU C 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR C 40 " --> pdb=" O ALA C 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU C 14 " --> pdb=" O THR C 40 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE C 85 " --> pdb=" O MET C 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA8 Processing sheet with id=AA9, first strand: chain 'C' and resid 108 through 109 Processing sheet with id=AB1, first strand: chain 'D' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA D 12 " --> pdb=" O GLU D 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR D 40 " --> pdb=" O ALA D 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU D 14 " --> pdb=" O THR D 40 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'D' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE D 85 " --> pdb=" O MET D 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB2 Processing sheet with id=AB3, first strand: chain 'D' and resid 108 through 109 Processing sheet with id=AB4, first strand: chain 'E' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA E 12 " --> pdb=" O GLU E 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR E 40 " --> pdb=" O ALA E 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU E 14 " --> pdb=" O THR E 40 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE E 85 " --> pdb=" O MET E 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB5 Processing sheet with id=AB6, first strand: chain 'E' and resid 108 through 109 Processing sheet with id=AB7, first strand: chain 'F' and resid 62 through 66 removed outlier: 6.602A pdb=" N ALA F 12 " --> pdb=" O GLU F 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR F 40 " --> pdb=" O ALA F 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU F 14 " --> pdb=" O THR F 40 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'F' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE F 85 " --> pdb=" O MET F 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB8 Processing sheet with id=AB9, first strand: chain 'F' and resid 108 through 109 Processing sheet with id=AC1, first strand: chain 'G' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA G 12 " --> pdb=" O GLU G 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR G 40 " --> pdb=" O ALA G 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU G 14 " --> pdb=" O THR G 40 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'G' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE G 85 " --> pdb=" O MET G 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC2 Processing sheet with id=AC3, first strand: chain 'G' and resid 108 through 109 Processing sheet with id=AC4, first strand: chain 'H' and resid 62 through 66 removed outlier: 6.602A pdb=" N ALA H 12 " --> pdb=" O GLU H 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR H 40 " --> pdb=" O ALA H 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU H 14 " --> pdb=" O THR H 40 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'H' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE H 85 " --> pdb=" O MET H 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC5 Processing sheet with id=AC6, first strand: chain 'H' and resid 108 through 109 Processing sheet with id=AC7, first strand: chain 'I' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA I 12 " --> pdb=" O GLU I 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR I 40 " --> pdb=" O ALA I 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU I 14 " --> pdb=" O THR I 40 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'I' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE I 85 " --> pdb=" O MET I 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC8 Processing sheet with id=AC9, first strand: chain 'I' and resid 108 through 109 Processing sheet with id=AD1, first strand: chain 'J' and resid 62 through 66 removed outlier: 6.602A pdb=" N ALA J 12 " --> pdb=" O GLU J 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR J 40 " --> pdb=" O ALA J 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU J 14 " --> pdb=" O THR J 40 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'J' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE J 85 " --> pdb=" O MET J 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD2 Processing sheet with id=AD3, first strand: chain 'J' and resid 108 through 109 Processing sheet with id=AD4, first strand: chain 'K' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA K 12 " --> pdb=" O GLU K 38 " (cutoff:3.500A) removed outlier: 7.122A pdb=" N THR K 40 " --> pdb=" O ALA K 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU K 14 " --> pdb=" O THR K 40 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'K' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE K 85 " --> pdb=" O MET K 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD5 Processing sheet with id=AD6, first strand: chain 'K' and resid 108 through 109 Processing sheet with id=AD7, first strand: chain 'L' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA L 12 " --> pdb=" O GLU L 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR L 40 " --> pdb=" O ALA L 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU L 14 " --> pdb=" O THR L 40 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'L' and resid 85 through 86 removed outlier: 6.903A pdb=" N ILE L 85 " --> pdb=" O MET L 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD8 Processing sheet with id=AD9, first strand: chain 'L' and resid 108 through 109 Processing sheet with id=AE1, first strand: chain 'M' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA M 12 " --> pdb=" O GLU M 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR M 40 " --> pdb=" O ALA M 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU M 14 " --> pdb=" O THR M 40 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'M' and resid 85 through 86 removed outlier: 6.903A pdb=" N ILE M 85 " --> pdb=" O MET M 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE2 Processing sheet with id=AE3, first strand: chain 'M' and resid 108 through 109 Processing sheet with id=AE4, first strand: chain 'N' and resid 62 through 66 removed outlier: 6.602A pdb=" N ALA N 12 " --> pdb=" O GLU N 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR N 40 " --> pdb=" O ALA N 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU N 14 " --> pdb=" O THR N 40 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'N' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE N 85 " --> pdb=" O MET N 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE5 Processing sheet with id=AE6, first strand: chain 'N' and resid 108 through 109 Processing sheet with id=AE7, first strand: chain 'O' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA O 12 " --> pdb=" O GLU O 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR O 40 " --> pdb=" O ALA O 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU O 14 " --> pdb=" O THR O 40 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'O' and resid 85 through 86 removed outlier: 6.903A pdb=" N ILE O 85 " --> pdb=" O MET O 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE8 Processing sheet with id=AE9, first strand: chain 'O' and resid 108 through 109 Processing sheet with id=AF1, first strand: chain 'P' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA P 12 " --> pdb=" O GLU P 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR P 40 " --> pdb=" O ALA P 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU P 14 " --> pdb=" O THR P 40 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'P' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE P 85 " --> pdb=" O MET P 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF2 Processing sheet with id=AF3, first strand: chain 'P' and resid 108 through 109 Processing sheet with id=AF4, first strand: chain 'Q' and resid 62 through 66 removed outlier: 6.604A pdb=" N ALA Q 12 " --> pdb=" O GLU Q 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR Q 40 " --> pdb=" O ALA Q 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU Q 14 " --> pdb=" O THR Q 40 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'Q' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE Q 85 " --> pdb=" O MET Q 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF5 Processing sheet with id=AF6, first strand: chain 'Q' and resid 108 through 109 Processing sheet with id=AF7, first strand: chain 'R' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA R 12 " --> pdb=" O GLU R 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR R 40 " --> pdb=" O ALA R 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU R 14 " --> pdb=" O THR R 40 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'R' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE R 85 " --> pdb=" O MET R 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF8 Processing sheet with id=AF9, first strand: chain 'R' and resid 108 through 109 Processing sheet with id=AG1, first strand: chain 'S' and resid 62 through 66 removed outlier: 6.602A pdb=" N ALA S 12 " --> pdb=" O GLU S 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR S 40 " --> pdb=" O ALA S 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU S 14 " --> pdb=" O THR S 40 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'S' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE S 85 " --> pdb=" O MET S 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG2 Processing sheet with id=AG3, first strand: chain 'S' and resid 108 through 109 Processing sheet with id=AG4, first strand: chain 'T' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA T 12 " --> pdb=" O GLU T 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR T 40 " --> pdb=" O ALA T 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU T 14 " --> pdb=" O THR T 40 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'T' and resid 85 through 86 removed outlier: 6.903A pdb=" N ILE T 85 " --> pdb=" O MET T 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG5 Processing sheet with id=AG6, first strand: chain 'T' and resid 108 through 109 Processing sheet with id=AG7, first strand: chain 'U' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA U 12 " --> pdb=" O GLU U 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR U 40 " --> pdb=" O ALA U 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU U 14 " --> pdb=" O THR U 40 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'U' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE U 85 " --> pdb=" O MET U 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG8 Processing sheet with id=AG9, first strand: chain 'U' and resid 108 through 109 Processing sheet with id=AH1, first strand: chain 'V' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA V 12 " --> pdb=" O GLU V 38 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N THR V 40 " --> pdb=" O ALA V 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU V 14 " --> pdb=" O THR V 40 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'V' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE V 85 " --> pdb=" O MET V 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH2 Processing sheet with id=AH3, first strand: chain 'V' and resid 108 through 109 Processing sheet with id=AH4, first strand: chain 'W' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA W 12 " --> pdb=" O GLU W 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR W 40 " --> pdb=" O ALA W 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU W 14 " --> pdb=" O THR W 40 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'W' and resid 85 through 86 removed outlier: 6.903A pdb=" N ILE W 85 " --> pdb=" O MET W 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH5 Processing sheet with id=AH6, first strand: chain 'W' and resid 108 through 109 Processing sheet with id=AH7, first strand: chain 'X' and resid 62 through 66 removed outlier: 6.604A pdb=" N ALA X 12 " --> pdb=" O GLU X 38 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N THR X 40 " --> pdb=" O ALA X 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU X 14 " --> pdb=" O THR X 40 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'X' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE X 85 " --> pdb=" O MET X 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH8 Processing sheet with id=AH9, first strand: chain 'X' and resid 108 through 109 Processing sheet with id=AI1, first strand: chain 'Y' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA Y 12 " --> pdb=" O GLU Y 38 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N THR Y 40 " --> pdb=" O ALA Y 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU Y 14 " --> pdb=" O THR Y 40 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'Y' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE Y 85 " --> pdb=" O MET Y 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI2 Processing sheet with id=AI3, first strand: chain 'Y' and resid 108 through 109 Processing sheet with id=AI4, first strand: chain 'Z' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA Z 12 " --> pdb=" O GLU Z 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR Z 40 " --> pdb=" O ALA Z 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU Z 14 " --> pdb=" O THR Z 40 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'Z' and resid 85 through 86 removed outlier: 6.903A pdb=" N ILE Z 85 " --> pdb=" O MET Z 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI5 Processing sheet with id=AI6, first strand: chain 'Z' and resid 108 through 109 Processing sheet with id=AI7, first strand: chain '0' and resid 62 through 66 removed outlier: 6.602A pdb=" N ALA 0 12 " --> pdb=" O GLU 0 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR 0 40 " --> pdb=" O ALA 0 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU 0 14 " --> pdb=" O THR 0 40 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain '0' and resid 85 through 86 removed outlier: 6.903A pdb=" N ILE 0 85 " --> pdb=" O MET 0 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI8 Processing sheet with id=AI9, first strand: chain '0' and resid 108 through 109 Processing sheet with id=AJ1, first strand: chain '1' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA 1 12 " --> pdb=" O GLU 1 38 " (cutoff:3.500A) removed outlier: 7.122A pdb=" N THR 1 40 " --> pdb=" O ALA 1 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU 1 14 " --> pdb=" O THR 1 40 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain '1' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE 1 85 " --> pdb=" O MET 1 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AJ2 Processing sheet with id=AJ3, first strand: chain '1' and resid 108 through 109 Processing sheet with id=AJ4, first strand: chain '2' and resid 62 through 66 removed outlier: 6.602A pdb=" N ALA 2 12 " --> pdb=" O GLU 2 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR 2 40 " --> pdb=" O ALA 2 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU 2 14 " --> pdb=" O THR 2 40 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain '2' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE 2 85 " --> pdb=" O MET 2 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AJ5 Processing sheet with id=AJ6, first strand: chain '2' and resid 108 through 109 Processing sheet with id=AJ7, first strand: chain '3' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA 3 12 " --> pdb=" O GLU 3 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR 3 40 " --> pdb=" O ALA 3 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU 3 14 " --> pdb=" O THR 3 40 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain '3' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE 3 85 " --> pdb=" O MET 3 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AJ8 Processing sheet with id=AJ9, first strand: chain '3' and resid 108 through 109 Processing sheet with id=AK1, first strand: chain '4' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA 4 12 " --> pdb=" O GLU 4 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR 4 40 " --> pdb=" O ALA 4 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU 4 14 " --> pdb=" O THR 4 40 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain '4' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE 4 85 " --> pdb=" O MET 4 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AK2 Processing sheet with id=AK3, first strand: chain '4' and resid 108 through 109 Processing sheet with id=AK4, first strand: chain '5' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA 5 12 " --> pdb=" O GLU 5 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR 5 40 " --> pdb=" O ALA 5 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU 5 14 " --> pdb=" O THR 5 40 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain '5' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE 5 85 " --> pdb=" O MET 5 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AK5 Processing sheet with id=AK6, first strand: chain '5' and resid 108 through 109 Processing sheet with id=AK7, first strand: chain '6' and resid 62 through 66 removed outlier: 6.602A pdb=" N ALA 6 12 " --> pdb=" O GLU 6 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR 6 40 " --> pdb=" O ALA 6 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU 6 14 " --> pdb=" O THR 6 40 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain '6' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE 6 85 " --> pdb=" O MET 6 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AK8 Processing sheet with id=AK9, first strand: chain '6' and resid 108 through 109 Processing sheet with id=AL1, first strand: chain '7' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA 7 12 " --> pdb=" O GLU 7 38 " (cutoff:3.500A) removed outlier: 7.122A pdb=" N THR 7 40 " --> pdb=" O ALA 7 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU 7 14 " --> pdb=" O THR 7 40 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain '7' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE 7 85 " --> pdb=" O MET 7 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AL2 Processing sheet with id=AL3, first strand: chain '7' and resid 108 through 109 Processing sheet with id=AL4, first strand: chain '8' and resid 62 through 66 removed outlier: 6.602A pdb=" N ALA 8 12 " --> pdb=" O GLU 8 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR 8 40 " --> pdb=" O ALA 8 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU 8 14 " --> pdb=" O THR 8 40 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain '8' and resid 85 through 86 removed outlier: 6.903A pdb=" N ILE 8 85 " --> pdb=" O MET 8 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AL5 Processing sheet with id=AL6, first strand: chain '8' and resid 108 through 109 Processing sheet with id=AL7, first strand: chain '9' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA 9 12 " --> pdb=" O GLU 9 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR 9 40 " --> pdb=" O ALA 9 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU 9 14 " --> pdb=" O THR 9 40 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain '9' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE 9 85 " --> pdb=" O MET 9 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AL8 Processing sheet with id=AL9, first strand: chain '9' and resid 108 through 109 Processing sheet with id=AM1, first strand: chain 'a' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA a 12 " --> pdb=" O GLU a 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR a 40 " --> pdb=" O ALA a 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU a 14 " --> pdb=" O THR a 40 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'a' and resid 85 through 86 removed outlier: 6.903A pdb=" N ILE a 85 " --> pdb=" O MET a 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AM2 Processing sheet with id=AM3, first strand: chain 'a' and resid 108 through 109 Processing sheet with id=AM4, first strand: chain 'b' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA b 12 " --> pdb=" O GLU b 38 " (cutoff:3.500A) removed outlier: 7.122A pdb=" N THR b 40 " --> pdb=" O ALA b 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU b 14 " --> pdb=" O THR b 40 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'b' and resid 85 through 86 removed outlier: 6.903A pdb=" N ILE b 85 " --> pdb=" O MET b 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AM5 Processing sheet with id=AM6, first strand: chain 'b' and resid 108 through 109 Processing sheet with id=AM7, first strand: chain 'c' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA c 12 " --> pdb=" O GLU c 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR c 40 " --> pdb=" O ALA c 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU c 14 " --> pdb=" O THR c 40 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'c' and resid 85 through 86 removed outlier: 6.903A pdb=" N ILE c 85 " --> pdb=" O MET c 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AM8 Processing sheet with id=AM9, first strand: chain 'c' and resid 108 through 109 Processing sheet with id=AN1, first strand: chain 'd' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA d 12 " --> pdb=" O GLU d 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR d 40 " --> pdb=" O ALA d 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU d 14 " --> pdb=" O THR d 40 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'd' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE d 85 " --> pdb=" O MET d 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AN2 Processing sheet with id=AN3, first strand: chain 'd' and resid 108 through 109 Processing sheet with id=AN4, first strand: chain 'e' and resid 62 through 66 removed outlier: 6.602A pdb=" N ALA e 12 " --> pdb=" O GLU e 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR e 40 " --> pdb=" O ALA e 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU e 14 " --> pdb=" O THR e 40 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'e' and resid 85 through 86 removed outlier: 6.903A pdb=" N ILE e 85 " --> pdb=" O MET e 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AN5 Processing sheet with id=AN6, first strand: chain 'e' and resid 108 through 109 Processing sheet with id=AN7, first strand: chain 'f' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA f 12 " --> pdb=" O GLU f 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR f 40 " --> pdb=" O ALA f 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU f 14 " --> pdb=" O THR f 40 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'f' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE f 85 " --> pdb=" O MET f 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AN8 Processing sheet with id=AN9, first strand: chain 'f' and resid 108 through 109 Processing sheet with id=AO1, first strand: chain 'g' and resid 62 through 66 removed outlier: 6.602A pdb=" N ALA g 12 " --> pdb=" O GLU g 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR g 40 " --> pdb=" O ALA g 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU g 14 " --> pdb=" O THR g 40 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'g' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE g 85 " --> pdb=" O MET g 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AO2 Processing sheet with id=AO3, first strand: chain 'g' and resid 108 through 109 Processing sheet with id=AO4, first strand: chain 'h' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA h 12 " --> pdb=" O GLU h 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR h 40 " --> pdb=" O ALA h 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU h 14 " --> pdb=" O THR h 40 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'h' and resid 85 through 86 removed outlier: 6.903A pdb=" N ILE h 85 " --> pdb=" O MET h 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AO5 Processing sheet with id=AO6, first strand: chain 'h' and resid 108 through 109 Processing sheet with id=AO7, first strand: chain 'i' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA i 12 " --> pdb=" O GLU i 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR i 40 " --> pdb=" O ALA i 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU i 14 " --> pdb=" O THR i 40 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'i' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE i 85 " --> pdb=" O MET i 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AO8 Processing sheet with id=AO9, first strand: chain 'i' and resid 108 through 109 Processing sheet with id=AP1, first strand: chain 'j' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA j 12 " --> pdb=" O GLU j 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR j 40 " --> pdb=" O ALA j 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU j 14 " --> pdb=" O THR j 40 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'j' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE j 85 " --> pdb=" O MET j 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AP2 Processing sheet with id=AP3, first strand: chain 'j' and resid 108 through 109 Processing sheet with id=AP4, first strand: chain 'k' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA k 12 " --> pdb=" O GLU k 38 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N THR k 40 " --> pdb=" O ALA k 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU k 14 " --> pdb=" O THR k 40 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'k' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE k 85 " --> pdb=" O MET k 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AP5 Processing sheet with id=AP6, first strand: chain 'k' and resid 108 through 109 Processing sheet with id=AP7, first strand: chain 'l' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA l 12 " --> pdb=" O GLU l 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR l 40 " --> pdb=" O ALA l 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU l 14 " --> pdb=" O THR l 40 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'l' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE l 85 " --> pdb=" O MET l 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AP8 Processing sheet with id=AP9, first strand: chain 'l' and resid 108 through 109 Processing sheet with id=AQ1, first strand: chain 'm' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA m 12 " --> pdb=" O GLU m 38 " (cutoff:3.500A) removed outlier: 7.122A pdb=" N THR m 40 " --> pdb=" O ALA m 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU m 14 " --> pdb=" O THR m 40 " (cutoff:3.500A) Processing sheet with id=AQ2, first strand: chain 'm' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE m 85 " --> pdb=" O MET m 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AQ2 Processing sheet with id=AQ3, first strand: chain 'm' and resid 108 through 109 Processing sheet with id=AQ4, first strand: chain 'n' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA n 12 " --> pdb=" O GLU n 38 " (cutoff:3.500A) removed outlier: 7.122A pdb=" N THR n 40 " --> pdb=" O ALA n 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU n 14 " --> pdb=" O THR n 40 " (cutoff:3.500A) Processing sheet with id=AQ5, first strand: chain 'n' and resid 85 through 86 removed outlier: 6.903A pdb=" N ILE n 85 " --> pdb=" O MET n 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AQ5 Processing sheet with id=AQ6, first strand: chain 'n' and resid 108 through 109 Processing sheet with id=AQ7, first strand: chain 'o' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA o 12 " --> pdb=" O GLU o 38 " (cutoff:3.500A) removed outlier: 7.122A pdb=" N THR o 40 " --> pdb=" O ALA o 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU o 14 " --> pdb=" O THR o 40 " (cutoff:3.500A) Processing sheet with id=AQ8, first strand: chain 'o' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE o 85 " --> pdb=" O MET o 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AQ8 Processing sheet with id=AQ9, first strand: chain 'o' and resid 108 through 109 Processing sheet with id=AR1, first strand: chain 'p' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA p 12 " --> pdb=" O GLU p 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR p 40 " --> pdb=" O ALA p 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU p 14 " --> pdb=" O THR p 40 " (cutoff:3.500A) Processing sheet with id=AR2, first strand: chain 'p' and resid 85 through 86 removed outlier: 6.903A pdb=" N ILE p 85 " --> pdb=" O MET p 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AR2 Processing sheet with id=AR3, first strand: chain 'p' and resid 108 through 109 Processing sheet with id=AR4, first strand: chain 'q' and resid 62 through 66 removed outlier: 6.604A pdb=" N ALA q 12 " --> pdb=" O GLU q 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR q 40 " --> pdb=" O ALA q 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU q 14 " --> pdb=" O THR q 40 " (cutoff:3.500A) Processing sheet with id=AR5, first strand: chain 'q' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE q 85 " --> pdb=" O MET q 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AR5 Processing sheet with id=AR6, first strand: chain 'q' and resid 108 through 109 Processing sheet with id=AR7, first strand: chain 'r' and resid 62 through 66 removed outlier: 6.602A pdb=" N ALA r 12 " --> pdb=" O GLU r 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR r 40 " --> pdb=" O ALA r 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU r 14 " --> pdb=" O THR r 40 " (cutoff:3.500A) Processing sheet with id=AR8, first strand: chain 'r' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE r 85 " --> pdb=" O MET r 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AR8 Processing sheet with id=AR9, first strand: chain 'r' and resid 108 through 109 Processing sheet with id=AS1, first strand: chain 's' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA s 12 " --> pdb=" O GLU s 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR s 40 " --> pdb=" O ALA s 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU s 14 " --> pdb=" O THR s 40 " (cutoff:3.500A) Processing sheet with id=AS2, first strand: chain 's' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE s 85 " --> pdb=" O MET s 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AS2 Processing sheet with id=AS3, first strand: chain 's' and resid 108 through 109 Processing sheet with id=AS4, first strand: chain 't' and resid 62 through 66 removed outlier: 6.602A pdb=" N ALA t 12 " --> pdb=" O GLU t 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR t 40 " --> pdb=" O ALA t 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU t 14 " --> pdb=" O THR t 40 " (cutoff:3.500A) Processing sheet with id=AS5, first strand: chain 't' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE t 85 " --> pdb=" O MET t 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AS5 Processing sheet with id=AS6, first strand: chain 't' and resid 108 through 109 Processing sheet with id=AS7, first strand: chain 'u' and resid 62 through 66 removed outlier: 6.602A pdb=" N ALA u 12 " --> pdb=" O GLU u 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR u 40 " --> pdb=" O ALA u 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU u 14 " --> pdb=" O THR u 40 " (cutoff:3.500A) Processing sheet with id=AS8, first strand: chain 'u' and resid 85 through 86 removed outlier: 6.903A pdb=" N ILE u 85 " --> pdb=" O MET u 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AS8 Processing sheet with id=AS9, first strand: chain 'u' and resid 108 through 109 Processing sheet with id=AT1, first strand: chain 'v' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA v 12 " --> pdb=" O GLU v 38 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR v 40 " --> pdb=" O ALA v 12 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N LEU v 14 " --> pdb=" O THR v 40 " (cutoff:3.500A) Processing sheet with id=AT2, first strand: chain 'v' and resid 85 through 86 removed outlier: 6.903A pdb=" N ILE v 85 " --> pdb=" O MET v 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AT2 Processing sheet with id=AT3, first strand: chain 'v' and resid 108 through 109 Processing sheet with id=AT4, first strand: chain 'w' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA w 12 " --> pdb=" O GLU w 38 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N THR w 40 " --> pdb=" O ALA w 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU w 14 " --> pdb=" O THR w 40 " (cutoff:3.500A) Processing sheet with id=AT5, first strand: chain 'w' and resid 85 through 86 removed outlier: 6.904A pdb=" N ILE w 85 " --> pdb=" O MET w 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AT5 Processing sheet with id=AT6, first strand: chain 'w' and resid 108 through 109 Processing sheet with id=AT7, first strand: chain 'x' and resid 62 through 66 removed outlier: 6.603A pdb=" N ALA x 12 " --> pdb=" O GLU x 38 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N THR x 40 " --> pdb=" O ALA x 12 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N LEU x 14 " --> pdb=" O THR x 40 " (cutoff:3.500A) Processing sheet with id=AT8, first strand: chain 'x' and resid 85 through 86 removed outlier: 6.903A pdb=" N ILE x 85 " --> pdb=" O MET x 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AT8 Processing sheet with id=AT9, first strand: chain 'x' and resid 108 through 109 4548 hydrogen bonds defined for protein. 13644 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: 53.11 Time building geometry restraints manager: 28.40 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.31: 15635 1.31 - 1.44: 20995 1.44 - 1.56: 54750 1.56 - 1.69: 540 1.69 - 1.81: 960 Bond restraints: 92880 Sorted by residual: bond pdb=" C ALA 6 46 " pdb=" O ALA 6 46 " ideal model delta sigma weight residual 1.237 1.191 0.045 1.17e-02 7.31e+03 1.51e+01 bond pdb=" N VAL 2 109 " pdb=" CA VAL 2 109 " ideal model delta sigma weight residual 1.456 1.413 0.043 1.11e-02 8.12e+03 1.51e+01 bond pdb=" C ALA Q 46 " pdb=" O ALA Q 46 " ideal model delta sigma weight residual 1.237 1.191 0.045 1.17e-02 7.31e+03 1.50e+01 bond pdb=" C ALA K 46 " pdb=" O ALA K 46 " ideal model delta sigma weight residual 1.237 1.191 0.045 1.17e-02 7.31e+03 1.49e+01 bond pdb=" C ALA G 46 " pdb=" O ALA G 46 " ideal model delta sigma weight residual 1.237 1.191 0.045 1.17e-02 7.31e+03 1.49e+01 ... (remaining 92875 not shown) Histogram of bond angle deviations from ideal: 100.26 - 107.03: 3627 107.03 - 113.81: 51596 113.81 - 120.58: 37684 120.58 - 127.35: 31648 127.35 - 134.13: 725 Bond angle restraints: 125280 Sorted by residual: angle pdb=" C ALA S 46 " pdb=" N ASP S 47 " pdb=" CA ASP S 47 " ideal model delta sigma weight residual 120.38 129.36 -8.98 1.37e+00 5.33e-01 4.30e+01 angle pdb=" C ALA l 46 " pdb=" N ASP l 47 " pdb=" CA ASP l 47 " ideal model delta sigma weight residual 120.38 129.36 -8.98 1.37e+00 5.33e-01 4.29e+01 angle pdb=" C ALA I 46 " pdb=" N ASP I 47 " pdb=" CA ASP I 47 " ideal model delta sigma weight residual 120.38 129.36 -8.98 1.37e+00 5.33e-01 4.29e+01 angle pdb=" C ALA v 46 " pdb=" N ASP v 47 " pdb=" CA ASP v 47 " ideal model delta sigma weight residual 120.38 129.35 -8.97 1.37e+00 5.33e-01 4.29e+01 angle pdb=" C ALA L 46 " pdb=" N ASP L 47 " pdb=" CA ASP L 47 " ideal model delta sigma weight residual 120.38 129.34 -8.96 1.37e+00 5.33e-01 4.28e+01 ... (remaining 125275 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 11.96: 52540 11.96 - 23.92: 2360 23.92 - 35.88: 720 35.88 - 47.84: 300 47.84 - 59.80: 420 Dihedral angle restraints: 56340 sinusoidal: 22440 harmonic: 33900 Sorted by residual: dihedral pdb=" CA LEU u 179 " pdb=" C LEU u 179 " pdb=" N VAL u 180 " pdb=" CA VAL u 180 " ideal model delta harmonic sigma weight residual 180.00 -161.91 -18.09 0 5.00e+00 4.00e-02 1.31e+01 dihedral pdb=" CA LEU J 179 " pdb=" C LEU J 179 " pdb=" N VAL J 180 " pdb=" CA VAL J 180 " ideal model delta harmonic sigma weight residual -180.00 -161.92 -18.08 0 5.00e+00 4.00e-02 1.31e+01 dihedral pdb=" CA LEU k 179 " pdb=" C LEU k 179 " pdb=" N VAL k 180 " pdb=" CA VAL k 180 " ideal model delta harmonic sigma weight residual -180.00 -161.92 -18.08 0 5.00e+00 4.00e-02 1.31e+01 ... (remaining 56337 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.057: 9171 0.057 - 0.115: 3013 0.115 - 0.172: 1741 0.172 - 0.229: 623 0.229 - 0.286: 152 Chirality restraints: 14700 Sorted by residual: chirality pdb=" CA PHE v 41 " pdb=" N PHE v 41 " pdb=" C PHE v 41 " pdb=" CB PHE v 41 " both_signs ideal model delta sigma weight residual False 2.51 2.22 0.29 2.00e-01 2.50e+01 2.05e+00 chirality pdb=" CA PHE C 41 " pdb=" N PHE C 41 " pdb=" C PHE C 41 " pdb=" CB PHE C 41 " both_signs ideal model delta sigma weight residual False 2.51 2.23 0.29 2.00e-01 2.50e+01 2.04e+00 chirality pdb=" CA PHE 9 41 " pdb=" N PHE 9 41 " pdb=" C PHE 9 41 " pdb=" CB PHE 9 41 " both_signs ideal model delta sigma weight residual False 2.51 2.23 0.29 2.00e-01 2.50e+01 2.03e+00 ... (remaining 14697 not shown) Planarity restraints: 15780 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHE I 41 " -0.021 2.00e-02 2.50e+03 1.39e-02 3.36e+00 pdb=" CG PHE I 41 " 0.024 2.00e-02 2.50e+03 pdb=" CD1 PHE I 41 " 0.012 2.00e-02 2.50e+03 pdb=" CD2 PHE I 41 " 0.004 2.00e-02 2.50e+03 pdb=" CE1 PHE I 41 " -0.011 2.00e-02 2.50e+03 pdb=" CE2 PHE I 41 " -0.003 2.00e-02 2.50e+03 pdb=" CZ PHE I 41 " -0.005 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE k 41 " 0.021 2.00e-02 2.50e+03 1.38e-02 3.35e+00 pdb=" CG PHE k 41 " -0.024 2.00e-02 2.50e+03 pdb=" CD1 PHE k 41 " -0.012 2.00e-02 2.50e+03 pdb=" CD2 PHE k 41 " -0.004 2.00e-02 2.50e+03 pdb=" CE1 PHE k 41 " 0.010 2.00e-02 2.50e+03 pdb=" CE2 PHE k 41 " 0.003 2.00e-02 2.50e+03 pdb=" CZ PHE k 41 " 0.006 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE 9 41 " -0.021 2.00e-02 2.50e+03 1.38e-02 3.32e+00 pdb=" CG PHE 9 41 " 0.024 2.00e-02 2.50e+03 pdb=" CD1 PHE 9 41 " 0.012 2.00e-02 2.50e+03 pdb=" CD2 PHE 9 41 " 0.004 2.00e-02 2.50e+03 pdb=" CE1 PHE 9 41 " -0.011 2.00e-02 2.50e+03 pdb=" CE2 PHE 9 41 " -0.003 2.00e-02 2.50e+03 pdb=" CZ PHE 9 41 " -0.005 2.00e-02 2.50e+03 ... (remaining 15777 not shown) Histogram of nonbonded interaction distances: 2.43 - 2.92: 36589 2.92 - 3.42: 84800 3.42 - 3.91: 151049 3.91 - 4.41: 163705 4.41 - 4.90: 281683 Nonbonded interactions: 717826 Sorted by model distance: nonbonded pdb=" NZ LYS g 192 " pdb=" OE2 GLU g 196 " model vdw 2.429 2.520 nonbonded pdb=" NZ LYS t 192 " pdb=" OE2 GLU t 196 " model vdw 2.429 2.520 nonbonded pdb=" NZ LYS k 192 " pdb=" OE2 GLU k 196 " model vdw 2.429 2.520 nonbonded pdb=" NZ LYS Y 192 " pdb=" OE2 GLU Y 196 " model vdw 2.429 2.520 nonbonded pdb=" NZ LYS i 192 " pdb=" OE2 GLU i 196 " model vdw 2.429 2.520 ... (remaining 717821 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 '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = 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' selection = chain 'Y' selection = chain 'Z' selection = 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: 3.350 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.060 Extract box with map and model: 12.890 Check model and map are aligned: 1.040 Set scattering table: 0.610 Process input model: 202.420 Find NCS groups from input model: 4.950 Set up NCS constraints: 1.230 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:2.660 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 229.220 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7495 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 : 0.013 0.073 92880 Z= 0.835 Angle : 1.181 9.036 125280 Z= 0.835 Chirality : 0.081 0.286 14700 Planarity : 0.006 0.043 15780 Dihedral : 10.348 59.801 34320 Min Nonbonded Distance : 2.429 Molprobity Statistics. All-atom Clashscore : 0.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.51 % Favored : 97.49 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % 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: -0.72 (0.07), residues: 11940 helix: -0.48 (0.06), residues: 5700 sheet: 0.08 (0.10), residues: 2520 loop : -0.52 (0.10), residues: 3720 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.008 TRP L 165 HIS 0.002 0.000 HIS T 123 PHE 0.024 0.003 PHE I 41 TYR 0.001 0.000 TYR 8 105 ARG 0.002 0.000 ARG F 15 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2832 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2832 time to evaluate : 8.471 Fit side-chains revert: symmetry clash REVERT: A 115 LEU cc_start: 0.8983 (tt) cc_final: 0.8672 (tt) REVERT: B 177 SER cc_start: 0.8573 (m) cc_final: 0.8325 (t) REVERT: C 110 MET cc_start: 0.7967 (ttt) cc_final: 0.7656 (ttt) REVERT: D 1 MET cc_start: 0.8203 (tpp) cc_final: 0.7602 (tpp) REVERT: D 177 SER cc_start: 0.8751 (m) cc_final: 0.8394 (t) REVERT: G 1 MET cc_start: 0.7821 (tpp) cc_final: 0.7591 (tpp) REVERT: G 94 ILE cc_start: 0.8225 (mt) cc_final: 0.7894 (mt) REVERT: G 148 ASN cc_start: 0.7594 (p0) cc_final: 0.7297 (p0) REVERT: I 1 MET cc_start: 0.8042 (tpp) cc_final: 0.7626 (tpp) REVERT: J 1 MET cc_start: 0.7851 (tpp) cc_final: 0.7571 (tpt) REVERT: J 94 ILE cc_start: 0.8222 (mt) cc_final: 0.7881 (mt) REVERT: J 148 ASN cc_start: 0.7603 (p0) cc_final: 0.7305 (p0) REVERT: K 1 MET cc_start: 0.7988 (tpp) cc_final: 0.7444 (tpp) REVERT: K 115 LEU cc_start: 0.9023 (tt) cc_final: 0.8778 (tt) REVERT: P 70 SER cc_start: 0.8740 (p) cc_final: 0.8447 (t) REVERT: R 177 SER cc_start: 0.8667 (m) cc_final: 0.8390 (t) REVERT: T 1 MET cc_start: 0.7813 (tpp) cc_final: 0.7247 (tpp) REVERT: T 48 THR cc_start: 0.8107 (m) cc_final: 0.7869 (p) REVERT: T 167 LYS cc_start: 0.8172 (mttt) cc_final: 0.7883 (ttpp) REVERT: W 177 SER cc_start: 0.8642 (m) cc_final: 0.8352 (t) REVERT: X 177 SER cc_start: 0.8587 (m) cc_final: 0.8339 (t) REVERT: Y 1 MET cc_start: 0.7959 (tpp) cc_final: 0.7706 (tpp) REVERT: 0 1 MET cc_start: 0.7821 (tpp) cc_final: 0.7290 (tpp) REVERT: 0 167 LYS cc_start: 0.8180 (mttt) cc_final: 0.7887 (ttpp) REVERT: 3 110 MET cc_start: 0.7932 (ttt) cc_final: 0.7608 (ttt) REVERT: 6 1 MET cc_start: 0.8131 (tpp) cc_final: 0.7564 (tpp) REVERT: 8 1 MET cc_start: 0.8045 (tpp) cc_final: 0.7789 (tpp) REVERT: 8 148 ASN cc_start: 0.7838 (p0) cc_final: 0.7624 (p0) REVERT: a 1 MET cc_start: 0.8032 (tpp) cc_final: 0.7593 (tpp) REVERT: g 48 THR cc_start: 0.7969 (m) cc_final: 0.7759 (p) REVERT: g 125 ILE cc_start: 0.7985 (mt) cc_final: 0.7782 (mt) REVERT: g 177 SER cc_start: 0.8543 (m) cc_final: 0.8284 (t) REVERT: i 1 MET cc_start: 0.7423 (tpp) cc_final: 0.7126 (tpp) REVERT: i 158 ASN cc_start: 0.8196 (p0) cc_final: 0.7988 (p0) REVERT: i 177 SER cc_start: 0.8572 (m) cc_final: 0.8365 (t) REVERT: j 1 MET cc_start: 0.8148 (tpp) cc_final: 0.7571 (tpp) REVERT: k 48 THR cc_start: 0.7976 (m) cc_final: 0.7756 (p) REVERT: k 125 ILE cc_start: 0.8003 (mt) cc_final: 0.7788 (mt) REVERT: k 177 SER cc_start: 0.8537 (m) cc_final: 0.8296 (t) REVERT: m 1 MET cc_start: 0.7997 (tpp) cc_final: 0.7465 (tpp) REVERT: m 115 LEU cc_start: 0.9006 (tt) cc_final: 0.8748 (tt) REVERT: n 1 MET cc_start: 0.8005 (tpp) cc_final: 0.7764 (tpp) REVERT: n 148 ASN cc_start: 0.7834 (p0) cc_final: 0.7608 (p0) REVERT: p 1 MET cc_start: 0.7438 (tpp) cc_final: 0.6995 (mmm) REVERT: p 158 ASN cc_start: 0.8200 (p0) cc_final: 0.7988 (p0) REVERT: p 167 LYS cc_start: 0.7980 (mttt) cc_final: 0.7701 (mttp) REVERT: p 177 SER cc_start: 0.8586 (m) cc_final: 0.8371 (t) REVERT: u 115 LEU cc_start: 0.8965 (tt) cc_final: 0.8634 (tt) REVERT: v 1 MET cc_start: 0.8217 (tpp) cc_final: 0.7744 (tpp) REVERT: v 177 SER cc_start: 0.8747 (m) cc_final: 0.8408 (t) outliers start: 0 outliers final: 0 residues processed: 2832 average time/residue: 0.7892 time to fit residues: 3867.3977 Evaluate side-chains 1647 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1647 time to evaluate : 8.102 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 1013 optimal weight: 3.9990 chunk 909 optimal weight: 2.9990 chunk 504 optimal weight: 0.0470 chunk 310 optimal weight: 0.9980 chunk 613 optimal weight: 0.9990 chunk 485 optimal weight: 0.8980 chunk 940 optimal weight: 5.9990 chunk 363 optimal weight: 1.9990 chunk 571 optimal weight: 0.8980 chunk 700 optimal weight: 4.9990 chunk 1089 optimal weight: 0.8980 overall best weight: 0.7478 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: f 158 ASN w 158 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7645 moved from start: 0.3115 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 92880 Z= 0.173 Angle : 0.525 6.175 125280 Z= 0.273 Chirality : 0.047 0.234 14700 Planarity : 0.005 0.042 15780 Dihedral : 4.325 25.068 12300 Min Nonbonded Distance : 2.324 Molprobity Statistics. All-atom Clashscore : 4.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.40 % Favored : 98.60 % Rotamer: Outliers : 1.84 % Allowed : 10.41 % Favored : 87.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % 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: 1.38 (0.08), residues: 11940 helix: 1.74 (0.06), residues: 6120 sheet: 0.38 (0.11), residues: 2460 loop : -0.09 (0.11), residues: 3360 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP H 165 HIS 0.002 0.001 HIS U 123 PHE 0.029 0.002 PHE s 30 TYR 0.017 0.002 TYR X 105 ARG 0.003 0.000 ARG a 75 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1983 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 181 poor density : 1802 time to evaluate : 8.069 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 90 LEU cc_start: 0.7723 (OUTLIER) cc_final: 0.7206 (mt) REVERT: C 110 MET cc_start: 0.8007 (ttt) cc_final: 0.7659 (ttt) REVERT: C 142 MET cc_start: 0.7921 (mmm) cc_final: 0.7696 (mmm) REVERT: D 1 MET cc_start: 0.7994 (tpp) cc_final: 0.7358 (tpp) REVERT: H 142 MET cc_start: 0.7763 (mmm) cc_final: 0.7380 (mmm) REVERT: I 1 MET cc_start: 0.7994 (tpp) cc_final: 0.7328 (tpp) REVERT: I 90 LEU cc_start: 0.7738 (tt) cc_final: 0.7417 (mt) REVERT: L 20 GLU cc_start: 0.6918 (tp30) cc_final: 0.6539 (tp30) REVERT: L 94 ILE cc_start: 0.8377 (mt) cc_final: 0.8149 (mm) REVERT: N 20 GLU cc_start: 0.7426 (tp30) cc_final: 0.7015 (tp30) REVERT: N 119 MET cc_start: 0.7579 (mtm) cc_final: 0.7325 (mtp) REVERT: P 142 MET cc_start: 0.7918 (mmp) cc_final: 0.7645 (tpp) REVERT: S 201 CYS cc_start: 0.5000 (p) cc_final: 0.4647 (p) REVERT: T 1 MET cc_start: 0.7741 (tpp) cc_final: 0.7529 (tpp) REVERT: U 142 MET cc_start: 0.7579 (mmm) cc_final: 0.7340 (mmm) REVERT: Y 1 MET cc_start: 0.8166 (tpp) cc_final: 0.7899 (tpp) REVERT: Y 142 MET cc_start: 0.7579 (mmm) cc_final: 0.7365 (mmm) REVERT: Z 47 ASP cc_start: 0.6882 (p0) cc_final: 0.6616 (p0) REVERT: Z 142 MET cc_start: 0.7539 (mmm) cc_final: 0.7131 (mmm) REVERT: 0 1 MET cc_start: 0.7759 (tpp) cc_final: 0.7221 (tpp) REVERT: 2 142 MET cc_start: 0.7787 (mmp) cc_final: 0.7567 (mmp) REVERT: 3 110 MET cc_start: 0.7989 (ttt) cc_final: 0.7778 (ttt) REVERT: 3 142 MET cc_start: 0.7915 (mmm) cc_final: 0.7701 (mmm) REVERT: 4 142 MET cc_start: 0.7787 (mmm) cc_final: 0.7432 (mmm) REVERT: 6 1 MET cc_start: 0.7873 (tpp) cc_final: 0.7582 (tpt) REVERT: 7 3 GLU cc_start: 0.6113 (pm20) cc_final: 0.5815 (pm20) REVERT: 8 90 LEU cc_start: 0.7797 (tt) cc_final: 0.7372 (mt) REVERT: a 1 MET cc_start: 0.7955 (tpp) cc_final: 0.7261 (tpp) REVERT: a 90 LEU cc_start: 0.7709 (tt) cc_final: 0.7390 (mt) REVERT: c 20 GLU cc_start: 0.7015 (tp30) cc_final: 0.6592 (tp30) REVERT: c 94 ILE cc_start: 0.8392 (mt) cc_final: 0.8143 (mm) REVERT: e 90 LEU cc_start: 0.7727 (tt) cc_final: 0.7294 (mt) REVERT: f 14 LEU cc_start: 0.8250 (OUTLIER) cc_final: 0.7561 (mp) REVERT: f 90 LEU cc_start: 0.7773 (OUTLIER) cc_final: 0.7445 (mt) REVERT: h 201 CYS cc_start: 0.4879 (p) cc_final: 0.4478 (p) REVERT: i 1 MET cc_start: 0.7636 (tpp) cc_final: 0.7392 (mmm) REVERT: i 14 LEU cc_start: 0.7993 (OUTLIER) cc_final: 0.7368 (mp) REVERT: i 163 CYS cc_start: 0.4750 (OUTLIER) cc_final: 0.4505 (m) REVERT: j 1 MET cc_start: 0.7865 (tpp) cc_final: 0.7575 (tpt) REVERT: j 167 LYS cc_start: 0.8288 (mttt) cc_final: 0.8062 (tmmt) REVERT: m 142 MET cc_start: 0.7812 (mmm) cc_final: 0.7607 (mmm) REVERT: o 3 GLU cc_start: 0.6106 (pm20) cc_final: 0.5795 (pm20) REVERT: o 181 LYS cc_start: 0.8209 (ttmm) cc_final: 0.7785 (mmtm) REVERT: p 1 MET cc_start: 0.7635 (tpp) cc_final: 0.7388 (mmm) REVERT: p 14 LEU cc_start: 0.7993 (OUTLIER) cc_final: 0.7399 (mp) REVERT: q 47 ASP cc_start: 0.7243 (p0) cc_final: 0.7042 (p0) REVERT: q 59 MET cc_start: 0.7303 (mtp) cc_final: 0.7077 (ttm) REVERT: q 90 LEU cc_start: 0.7821 (tt) cc_final: 0.7392 (mt) REVERT: s 47 ASP cc_start: 0.6887 (p0) cc_final: 0.6636 (p0) REVERT: s 142 MET cc_start: 0.7534 (mmm) cc_final: 0.7149 (mmm) REVERT: t 119 MET cc_start: 0.7576 (mtm) cc_final: 0.7324 (mtp) REVERT: u 90 LEU cc_start: 0.7724 (OUTLIER) cc_final: 0.7198 (mt) REVERT: v 1 MET cc_start: 0.8088 (tpp) cc_final: 0.7650 (tpp) REVERT: v 90 LEU cc_start: 0.7743 (tt) cc_final: 0.7532 (tt) REVERT: w 14 LEU cc_start: 0.8263 (OUTLIER) cc_final: 0.7602 (mp) REVERT: w 90 LEU cc_start: 0.7817 (OUTLIER) cc_final: 0.7455 (mt) REVERT: x 142 MET cc_start: 0.7905 (mmp) cc_final: 0.7655 (tpp) outliers start: 181 outliers final: 107 residues processed: 1917 average time/residue: 0.8925 time to fit residues: 2926.3788 Evaluate side-chains 1533 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 116 poor density : 1417 time to evaluate : 7.994 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 90 LEU Chi-restraints excluded: chain A residue 124 THR Chi-restraints excluded: chain A residue 175 VAL Chi-restraints excluded: chain B residue 18 SER Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain B residue 149 VAL Chi-restraints excluded: chain C residue 124 THR Chi-restraints excluded: chain D residue 137 GLN Chi-restraints excluded: chain E residue 18 SER Chi-restraints excluded: chain E residue 158 ASN Chi-restraints excluded: chain E residue 175 VAL Chi-restraints excluded: chain F residue 124 THR Chi-restraints excluded: chain F residue 137 GLN Chi-restraints excluded: chain F residue 149 VAL Chi-restraints excluded: chain F residue 159 LEU Chi-restraints excluded: chain F residue 175 VAL Chi-restraints excluded: chain G residue 90 LEU Chi-restraints excluded: chain H residue 18 SER Chi-restraints excluded: chain H residue 103 VAL Chi-restraints excluded: chain H residue 158 ASN Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain J residue 90 LEU Chi-restraints excluded: chain J residue 113 THR Chi-restraints excluded: chain J residue 175 VAL Chi-restraints excluded: chain K residue 90 LEU Chi-restraints excluded: chain K residue 175 VAL Chi-restraints excluded: chain L residue 124 THR Chi-restraints excluded: chain L residue 149 VAL Chi-restraints excluded: chain M residue 149 VAL Chi-restraints excluded: chain N residue 14 LEU Chi-restraints excluded: chain N residue 24 LYS Chi-restraints excluded: chain O residue 90 LEU Chi-restraints excluded: chain O residue 137 GLN Chi-restraints excluded: chain O residue 158 ASN Chi-restraints excluded: chain P residue 149 VAL Chi-restraints excluded: chain Q residue 18 SER Chi-restraints excluded: chain Q residue 47 ASP Chi-restraints excluded: chain Q residue 149 VAL Chi-restraints excluded: chain Q residue 175 VAL Chi-restraints excluded: chain Q residue 177 SER Chi-restraints excluded: chain R residue 124 THR Chi-restraints excluded: chain S residue 14 LEU Chi-restraints excluded: chain S residue 175 VAL Chi-restraints excluded: chain U residue 124 THR Chi-restraints excluded: chain U residue 149 VAL Chi-restraints excluded: chain V residue 18 SER Chi-restraints excluded: chain V residue 47 ASP Chi-restraints excluded: chain V residue 149 VAL Chi-restraints excluded: chain V residue 175 VAL Chi-restraints excluded: chain W residue 124 THR Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 90 LEU Chi-restraints excluded: chain X residue 149 VAL Chi-restraints excluded: chain Y residue 149 VAL Chi-restraints excluded: chain Z residue 103 VAL Chi-restraints excluded: chain 1 residue 149 VAL Chi-restraints excluded: chain 3 residue 124 THR Chi-restraints excluded: chain 4 residue 18 SER Chi-restraints excluded: chain 4 residue 103 VAL Chi-restraints excluded: chain 4 residue 158 ASN Chi-restraints excluded: chain 4 residue 175 VAL Chi-restraints excluded: chain 5 residue 137 GLN Chi-restraints excluded: chain 6 residue 103 VAL Chi-restraints excluded: chain 6 residue 124 THR Chi-restraints excluded: chain 7 residue 124 THR Chi-restraints excluded: chain 9 residue 90 LEU Chi-restraints excluded: chain 9 residue 137 GLN Chi-restraints excluded: chain 9 residue 158 ASN Chi-restraints excluded: chain b residue 124 THR Chi-restraints excluded: chain b residue 137 GLN Chi-restraints excluded: chain b residue 149 VAL Chi-restraints excluded: chain b residue 159 LEU Chi-restraints excluded: chain b residue 175 VAL Chi-restraints excluded: chain c residue 103 VAL Chi-restraints excluded: chain c residue 124 THR Chi-restraints excluded: chain c residue 149 VAL Chi-restraints excluded: chain d residue 158 ASN Chi-restraints excluded: chain d residue 175 VAL Chi-restraints excluded: chain e residue 18 SER Chi-restraints excluded: chain e residue 103 VAL Chi-restraints excluded: chain e residue 177 SER Chi-restraints excluded: chain f residue 14 LEU Chi-restraints excluded: chain f residue 90 LEU Chi-restraints excluded: chain g residue 90 LEU Chi-restraints excluded: chain g residue 124 THR Chi-restraints excluded: chain g residue 149 VAL Chi-restraints excluded: chain h residue 14 LEU Chi-restraints excluded: chain h residue 175 VAL Chi-restraints excluded: chain i residue 14 LEU Chi-restraints excluded: chain i residue 90 LEU Chi-restraints excluded: chain i residue 163 CYS Chi-restraints excluded: chain j residue 103 VAL Chi-restraints excluded: chain j residue 124 THR Chi-restraints excluded: chain k residue 90 LEU Chi-restraints excluded: chain k residue 124 THR Chi-restraints excluded: chain k residue 149 VAL Chi-restraints excluded: chain l residue 137 GLN Chi-restraints excluded: chain m residue 90 LEU Chi-restraints excluded: chain m residue 175 VAL Chi-restraints excluded: chain o residue 124 THR Chi-restraints excluded: chain p residue 14 LEU Chi-restraints excluded: chain p residue 90 LEU Chi-restraints excluded: chain q residue 18 SER Chi-restraints excluded: chain q residue 177 SER Chi-restraints excluded: chain s residue 103 VAL Chi-restraints excluded: chain t residue 14 LEU Chi-restraints excluded: chain t residue 24 LYS Chi-restraints excluded: chain u residue 90 LEU Chi-restraints excluded: chain u residue 124 THR Chi-restraints excluded: chain u residue 175 VAL Chi-restraints excluded: chain v residue 137 GLN Chi-restraints excluded: chain w residue 14 LEU Chi-restraints excluded: chain w residue 90 LEU Chi-restraints excluded: chain x residue 137 GLN Chi-restraints excluded: chain x residue 149 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 605 optimal weight: 5.9990 chunk 338 optimal weight: 2.9990 chunk 906 optimal weight: 8.9990 chunk 742 optimal weight: 1.9990 chunk 300 optimal weight: 7.9990 chunk 1091 optimal weight: 2.9990 chunk 1179 optimal weight: 0.8980 chunk 972 optimal weight: 1.9990 chunk 1082 optimal weight: 1.9990 chunk 372 optimal weight: 0.0770 chunk 875 optimal weight: 0.4980 overall best weight: 1.0942 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: m 35 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7710 moved from start: 0.4001 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 92880 Z= 0.205 Angle : 0.515 8.260 125280 Z= 0.266 Chirality : 0.047 0.239 14700 Planarity : 0.005 0.038 15780 Dihedral : 4.487 35.065 12300 Min Nonbonded Distance : 2.153 Molprobity Statistics. All-atom Clashscore : 6.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.26 % Favored : 98.74 % Rotamer: Outliers : 3.24 % Allowed : 12.00 % Favored : 84.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % 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: 1.58 (0.08), residues: 11940 helix: 1.94 (0.06), residues: 6240 sheet: 0.32 (0.11), residues: 2460 loop : -0.01 (0.11), residues: 3240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP w 165 HIS 0.004 0.001 HIS X 123 PHE 0.021 0.002 PHE e 30 TYR 0.011 0.002 TYR n 105 ARG 0.005 0.000 ARG W 75 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1767 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 319 poor density : 1448 time to evaluate : 8.147 Fit side-chains revert: symmetry clash REVERT: C 110 MET cc_start: 0.8216 (ttt) cc_final: 0.7858 (ttt) REVERT: D 1 MET cc_start: 0.8208 (tpp) cc_final: 0.7402 (tpp) REVERT: E 62 ILE cc_start: 0.8068 (mp) cc_final: 0.7719 (mt) REVERT: F 40 THR cc_start: 0.9208 (p) cc_final: 0.8983 (p) REVERT: G 142 MET cc_start: 0.7559 (mmm) cc_final: 0.7349 (mmm) REVERT: H 142 MET cc_start: 0.7738 (mmm) cc_final: 0.7307 (mmm) REVERT: K 199 ARG cc_start: 0.7284 (mtm110) cc_final: 0.6979 (mtm110) REVERT: L 14 LEU cc_start: 0.8343 (OUTLIER) cc_final: 0.7908 (mt) REVERT: L 20 GLU cc_start: 0.6620 (tp30) cc_final: 0.6277 (tp30) REVERT: N 14 LEU cc_start: 0.8222 (OUTLIER) cc_final: 0.7795 (mp) REVERT: O 142 MET cc_start: 0.7768 (mmm) cc_final: 0.7538 (mmm) REVERT: P 163 CYS cc_start: 0.4786 (OUTLIER) cc_final: 0.4258 (m) REVERT: T 1 MET cc_start: 0.7740 (tpp) cc_final: 0.7305 (tpp) REVERT: U 142 MET cc_start: 0.7928 (mmm) cc_final: 0.7370 (mmm) REVERT: W 14 LEU cc_start: 0.8314 (OUTLIER) cc_final: 0.7431 (mp) REVERT: X 14 LEU cc_start: 0.8302 (OUTLIER) cc_final: 0.7757 (mp) REVERT: Y 1 MET cc_start: 0.8131 (tpp) cc_final: 0.7605 (tpp) REVERT: Y 142 MET cc_start: 0.7926 (mmm) cc_final: 0.7383 (mmm) REVERT: Z 47 ASP cc_start: 0.7231 (p0) cc_final: 0.6858 (p0) REVERT: Z 142 MET cc_start: 0.7727 (mmm) cc_final: 0.7416 (mmm) REVERT: 0 1 MET cc_start: 0.7694 (tpp) cc_final: 0.7257 (tpp) REVERT: 3 56 LEU cc_start: 0.8051 (mt) cc_final: 0.7848 (mt) REVERT: 3 110 MET cc_start: 0.8199 (ttt) cc_final: 0.7853 (ttt) REVERT: 4 142 MET cc_start: 0.7742 (mmm) cc_final: 0.7366 (mmm) REVERT: 5 142 MET cc_start: 0.7936 (mmm) cc_final: 0.7736 (mmm) REVERT: 6 1 MET cc_start: 0.7850 (tpp) cc_final: 0.7606 (tpt) REVERT: 7 142 MET cc_start: 0.7897 (mmm) cc_final: 0.7692 (mmm) REVERT: 9 142 MET cc_start: 0.7749 (mmm) cc_final: 0.7524 (mmm) REVERT: e 30 PHE cc_start: 0.8029 (t80) cc_final: 0.7759 (t80) REVERT: e 90 LEU cc_start: 0.7770 (tt) cc_final: 0.7318 (mt) REVERT: e 181 LYS cc_start: 0.8463 (ttmm) cc_final: 0.8084 (mmtm) REVERT: f 14 LEU cc_start: 0.8343 (OUTLIER) cc_final: 0.7674 (mp) REVERT: i 14 LEU cc_start: 0.8116 (OUTLIER) cc_final: 0.7444 (mp) REVERT: j 1 MET cc_start: 0.7852 (tpp) cc_final: 0.7629 (tpt) REVERT: m 142 MET cc_start: 0.7817 (mmm) cc_final: 0.7602 (mmm) REVERT: m 199 ARG cc_start: 0.7246 (mtm110) cc_final: 0.6982 (mtm110) REVERT: o 142 MET cc_start: 0.7905 (mmm) cc_final: 0.7616 (mmm) REVERT: o 181 LYS cc_start: 0.8208 (ttmm) cc_final: 0.7823 (mmtm) REVERT: p 1 MET cc_start: 0.7960 (tpp) cc_final: 0.7681 (mmm) REVERT: p 14 LEU cc_start: 0.8160 (OUTLIER) cc_final: 0.7538 (mp) REVERT: q 90 LEU cc_start: 0.7768 (tt) cc_final: 0.7314 (mt) REVERT: q 181 LYS cc_start: 0.8465 (ttmm) cc_final: 0.8089 (mmtm) REVERT: s 47 ASP cc_start: 0.7246 (p0) cc_final: 0.6876 (p0) REVERT: s 142 MET cc_start: 0.7717 (mmm) cc_final: 0.7404 (mmm) REVERT: t 14 LEU cc_start: 0.8248 (OUTLIER) cc_final: 0.7839 (mp) REVERT: v 1 MET cc_start: 0.8098 (tpp) cc_final: 0.7651 (tpp) REVERT: v 142 MET cc_start: 0.8167 (mmm) cc_final: 0.7846 (mmm) REVERT: w 14 LEU cc_start: 0.8272 (OUTLIER) cc_final: 0.7554 (mp) outliers start: 319 outliers final: 221 residues processed: 1609 average time/residue: 0.8036 time to fit residues: 2236.0800 Evaluate side-chains 1527 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 231 poor density : 1296 time to evaluate : 7.920 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 47 ASP Chi-restraints excluded: chain A residue 90 LEU Chi-restraints excluded: chain A residue 124 THR Chi-restraints excluded: chain A residue 175 VAL Chi-restraints excluded: chain B residue 18 SER Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain C residue 124 THR Chi-restraints excluded: chain C residue 125 ILE Chi-restraints excluded: chain D residue 159 LEU Chi-restraints excluded: chain E residue 18 SER Chi-restraints excluded: chain E residue 158 ASN Chi-restraints excluded: chain E residue 175 VAL Chi-restraints excluded: chain F residue 13 VAL Chi-restraints excluded: chain F residue 14 LEU Chi-restraints excluded: chain F residue 47 ASP Chi-restraints excluded: chain F residue 103 VAL Chi-restraints excluded: chain F residue 137 GLN Chi-restraints excluded: chain F residue 149 VAL Chi-restraints excluded: chain F residue 175 VAL Chi-restraints excluded: chain G residue 78 VAL Chi-restraints excluded: chain G residue 90 LEU Chi-restraints excluded: chain G residue 125 ILE Chi-restraints excluded: chain G residue 149 VAL Chi-restraints excluded: chain H residue 18 SER Chi-restraints excluded: chain H residue 79 GLU Chi-restraints excluded: chain H residue 103 VAL Chi-restraints excluded: chain H residue 124 THR Chi-restraints excluded: chain H residue 163 CYS Chi-restraints excluded: chain H residue 167 LYS Chi-restraints excluded: chain H residue 196 GLU Chi-restraints excluded: chain I residue 13 VAL Chi-restraints excluded: chain I residue 47 ASP Chi-restraints excluded: chain I residue 124 THR Chi-restraints excluded: chain I residue 125 ILE Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain J residue 14 LEU Chi-restraints excluded: chain J residue 78 VAL Chi-restraints excluded: chain J residue 90 LEU Chi-restraints excluded: chain J residue 125 ILE Chi-restraints excluded: chain J residue 149 VAL Chi-restraints excluded: chain J residue 175 VAL Chi-restraints excluded: chain K residue 47 ASP Chi-restraints excluded: chain K residue 90 LEU Chi-restraints excluded: chain K residue 175 VAL Chi-restraints excluded: chain L residue 14 LEU Chi-restraints excluded: chain L residue 47 ASP Chi-restraints excluded: chain L residue 90 LEU Chi-restraints excluded: chain L residue 124 THR Chi-restraints excluded: chain L residue 125 ILE Chi-restraints excluded: chain L residue 149 VAL Chi-restraints excluded: chain M residue 47 ASP Chi-restraints excluded: chain M residue 125 ILE Chi-restraints excluded: chain M residue 149 VAL Chi-restraints excluded: chain N residue 14 LEU Chi-restraints excluded: chain N residue 125 ILE Chi-restraints excluded: chain N residue 137 GLN Chi-restraints excluded: chain N residue 149 VAL Chi-restraints excluded: chain N residue 163 CYS Chi-restraints excluded: chain O residue 137 GLN Chi-restraints excluded: chain O residue 149 VAL Chi-restraints excluded: chain P residue 47 ASP Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 125 ILE Chi-restraints excluded: chain P residue 149 VAL Chi-restraints excluded: chain P residue 163 CYS Chi-restraints excluded: chain Q residue 18 SER Chi-restraints excluded: chain Q residue 47 ASP Chi-restraints excluded: chain Q residue 90 LEU Chi-restraints excluded: chain Q residue 125 ILE Chi-restraints excluded: chain Q residue 137 GLN Chi-restraints excluded: chain Q residue 149 VAL Chi-restraints excluded: chain Q residue 175 VAL Chi-restraints excluded: chain Q residue 177 SER Chi-restraints excluded: chain R residue 47 ASP Chi-restraints excluded: chain R residue 124 THR Chi-restraints excluded: chain S residue 14 LEU Chi-restraints excluded: chain S residue 47 ASP Chi-restraints excluded: chain S residue 124 THR Chi-restraints excluded: chain S residue 175 VAL Chi-restraints excluded: chain T residue 47 ASP Chi-restraints excluded: chain T residue 90 LEU Chi-restraints excluded: chain T residue 160 ASP Chi-restraints excluded: chain U residue 14 LEU Chi-restraints excluded: chain U residue 149 VAL Chi-restraints excluded: chain V residue 18 SER Chi-restraints excluded: chain V residue 47 ASP Chi-restraints excluded: chain V residue 90 LEU Chi-restraints excluded: chain V residue 125 ILE Chi-restraints excluded: chain V residue 137 GLN Chi-restraints excluded: chain V residue 149 VAL Chi-restraints excluded: chain V residue 175 VAL Chi-restraints excluded: chain V residue 177 SER Chi-restraints excluded: chain W residue 14 LEU Chi-restraints excluded: chain W residue 47 ASP Chi-restraints excluded: chain W residue 149 VAL Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 90 LEU Chi-restraints excluded: chain Y residue 14 LEU Chi-restraints excluded: chain Y residue 149 VAL Chi-restraints excluded: chain Z residue 103 VAL Chi-restraints excluded: chain Z residue 124 THR Chi-restraints excluded: chain Z residue 163 CYS Chi-restraints excluded: chain 0 residue 47 ASP Chi-restraints excluded: chain 0 residue 90 LEU Chi-restraints excluded: chain 1 residue 47 ASP Chi-restraints excluded: chain 1 residue 149 VAL Chi-restraints excluded: chain 2 residue 47 ASP Chi-restraints excluded: chain 2 residue 124 THR Chi-restraints excluded: chain 2 residue 125 ILE Chi-restraints excluded: chain 3 residue 124 THR Chi-restraints excluded: chain 3 residue 125 ILE Chi-restraints excluded: chain 4 residue 18 SER Chi-restraints excluded: chain 4 residue 103 VAL Chi-restraints excluded: chain 4 residue 124 THR Chi-restraints excluded: chain 4 residue 163 CYS Chi-restraints excluded: chain 4 residue 167 LYS Chi-restraints excluded: chain 4 residue 175 VAL Chi-restraints excluded: chain 4 residue 196 GLU Chi-restraints excluded: chain 5 residue 47 ASP Chi-restraints excluded: chain 5 residue 90 LEU Chi-restraints excluded: chain 5 residue 124 THR Chi-restraints excluded: chain 5 residue 137 GLN Chi-restraints excluded: chain 6 residue 10 ILE Chi-restraints excluded: chain 6 residue 14 LEU Chi-restraints excluded: chain 6 residue 47 ASP Chi-restraints excluded: chain 6 residue 103 VAL Chi-restraints excluded: chain 6 residue 124 THR Chi-restraints excluded: chain 6 residue 125 ILE Chi-restraints excluded: chain 6 residue 137 GLN Chi-restraints excluded: chain 7 residue 78 VAL Chi-restraints excluded: chain 7 residue 90 LEU Chi-restraints excluded: chain 7 residue 124 THR Chi-restraints excluded: chain 8 residue 47 ASP Chi-restraints excluded: chain 8 residue 78 VAL Chi-restraints excluded: chain 8 residue 137 GLN Chi-restraints excluded: chain 8 residue 163 CYS Chi-restraints excluded: chain 9 residue 90 LEU Chi-restraints excluded: chain 9 residue 137 GLN Chi-restraints excluded: chain 9 residue 149 VAL Chi-restraints excluded: chain a residue 13 VAL Chi-restraints excluded: chain a residue 47 ASP Chi-restraints excluded: chain a residue 124 THR Chi-restraints excluded: chain a residue 125 ILE Chi-restraints excluded: chain a residue 149 VAL Chi-restraints excluded: chain b residue 13 VAL Chi-restraints excluded: chain b residue 14 LEU Chi-restraints excluded: chain b residue 47 ASP Chi-restraints excluded: chain b residue 103 VAL Chi-restraints excluded: chain b residue 124 THR Chi-restraints excluded: chain b residue 137 GLN Chi-restraints excluded: chain b residue 149 VAL Chi-restraints excluded: chain b residue 175 VAL Chi-restraints excluded: chain c residue 47 ASP Chi-restraints excluded: chain c residue 90 LEU Chi-restraints excluded: chain c residue 103 VAL Chi-restraints excluded: chain c residue 124 THR Chi-restraints excluded: chain c residue 125 ILE Chi-restraints excluded: chain c residue 149 VAL Chi-restraints excluded: chain d residue 18 SER Chi-restraints excluded: chain d residue 158 ASN Chi-restraints excluded: chain d residue 175 VAL Chi-restraints excluded: chain e residue 18 SER Chi-restraints excluded: chain e residue 103 VAL Chi-restraints excluded: chain e residue 177 SER Chi-restraints excluded: chain f residue 14 LEU Chi-restraints excluded: chain f residue 47 ASP Chi-restraints excluded: chain g residue 47 ASP Chi-restraints excluded: chain g residue 124 THR Chi-restraints excluded: chain g residue 149 VAL Chi-restraints excluded: chain g residue 163 CYS Chi-restraints excluded: chain h residue 14 LEU Chi-restraints excluded: chain h residue 47 ASP Chi-restraints excluded: chain h residue 124 THR Chi-restraints excluded: chain h residue 175 VAL Chi-restraints excluded: chain i residue 14 LEU Chi-restraints excluded: chain i residue 47 ASP Chi-restraints excluded: chain i residue 90 LEU Chi-restraints excluded: chain i residue 124 THR Chi-restraints excluded: chain i residue 163 CYS Chi-restraints excluded: chain j residue 10 ILE Chi-restraints excluded: chain j residue 47 ASP Chi-restraints excluded: chain j residue 103 VAL Chi-restraints excluded: chain j residue 124 THR Chi-restraints excluded: chain j residue 125 ILE Chi-restraints excluded: chain j residue 137 GLN Chi-restraints excluded: chain k residue 47 ASP Chi-restraints excluded: chain k residue 124 THR Chi-restraints excluded: chain k residue 149 VAL Chi-restraints excluded: chain k residue 163 CYS Chi-restraints excluded: chain l residue 47 ASP Chi-restraints excluded: chain l residue 90 LEU Chi-restraints excluded: chain l residue 124 THR Chi-restraints excluded: chain l residue 137 GLN Chi-restraints excluded: chain m residue 47 ASP Chi-restraints excluded: chain m residue 90 LEU Chi-restraints excluded: chain m residue 175 VAL Chi-restraints excluded: chain n residue 47 ASP Chi-restraints excluded: chain n residue 137 GLN Chi-restraints excluded: chain n residue 163 CYS Chi-restraints excluded: chain o residue 78 VAL Chi-restraints excluded: chain o residue 90 LEU Chi-restraints excluded: chain o residue 124 THR Chi-restraints excluded: chain p residue 14 LEU Chi-restraints excluded: chain p residue 47 ASP Chi-restraints excluded: chain p residue 90 LEU Chi-restraints excluded: chain q residue 18 SER Chi-restraints excluded: chain q residue 177 SER Chi-restraints excluded: chain r residue 47 ASP Chi-restraints excluded: chain r residue 124 THR Chi-restraints excluded: chain r residue 125 ILE Chi-restraints excluded: chain s residue 103 VAL Chi-restraints excluded: chain s residue 124 THR Chi-restraints excluded: chain s residue 163 CYS Chi-restraints excluded: chain t residue 14 LEU Chi-restraints excluded: chain t residue 125 ILE Chi-restraints excluded: chain t residue 137 GLN Chi-restraints excluded: chain t residue 149 VAL Chi-restraints excluded: chain t residue 163 CYS Chi-restraints excluded: chain u residue 18 SER Chi-restraints excluded: chain u residue 47 ASP Chi-restraints excluded: chain u residue 90 LEU Chi-restraints excluded: chain u residue 124 THR Chi-restraints excluded: chain u residue 175 VAL Chi-restraints excluded: chain v residue 159 LEU Chi-restraints excluded: chain w residue 14 LEU Chi-restraints excluded: chain x residue 10 ILE Chi-restraints excluded: chain x residue 47 ASP Chi-restraints excluded: chain x residue 124 THR Chi-restraints excluded: chain x residue 125 ILE Chi-restraints excluded: chain x residue 149 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 1078 optimal weight: 5.9990 chunk 820 optimal weight: 6.9990 chunk 566 optimal weight: 7.9990 chunk 120 optimal weight: 6.9990 chunk 521 optimal weight: 3.9990 chunk 733 optimal weight: 0.7980 chunk 1095 optimal weight: 2.9990 chunk 1159 optimal weight: 4.9990 chunk 572 optimal weight: 0.5980 chunk 1038 optimal weight: 2.9990 chunk 312 optimal weight: 0.9980 overall best weight: 1.6784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: f 35 HIS w 35 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7775 moved from start: 0.4440 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 92880 Z= 0.280 Angle : 0.536 8.392 125280 Z= 0.275 Chirality : 0.049 0.248 14700 Planarity : 0.005 0.040 15780 Dihedral : 4.652 45.417 12300 Min Nonbonded Distance : 2.105 Molprobity Statistics. All-atom Clashscore : 7.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.56 % Favored : 98.44 % Rotamer: Outliers : 3.25 % Allowed : 13.43 % Favored : 83.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % 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: 1.18 (0.08), residues: 11940 helix: 1.80 (0.06), residues: 6240 sheet: -0.22 (0.10), residues: 2760 loop : -0.25 (0.11), residues: 2940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP r 165 HIS 0.004 0.001 HIS R 123 PHE 0.021 0.002 PHE e 30 TYR 0.011 0.001 TYR 0 105 ARG 0.005 0.000 ARG 3 199 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1605 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 320 poor density : 1285 time to evaluate : 9.828 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: D 1 MET cc_start: 0.8299 (tpp) cc_final: 0.7433 (tpp) REVERT: D 3 GLU cc_start: 0.5652 (pm20) cc_final: 0.5340 (pm20) REVERT: D 142 MET cc_start: 0.7906 (mmm) cc_final: 0.7528 (mmm) REVERT: E 62 ILE cc_start: 0.8402 (mp) cc_final: 0.8086 (mt) REVERT: F 40 THR cc_start: 0.9263 (p) cc_final: 0.8933 (p) REVERT: F 119 MET cc_start: 0.7578 (mtm) cc_final: 0.7376 (mtm) REVERT: G 142 MET cc_start: 0.7682 (mmm) cc_final: 0.7464 (mmm) REVERT: I 1 MET cc_start: 0.8076 (tpp) cc_final: 0.7623 (tpp) REVERT: I 10 ILE cc_start: 0.8001 (tt) cc_final: 0.7776 (tt) REVERT: J 14 LEU cc_start: 0.8182 (OUTLIER) cc_final: 0.7971 (mt) REVERT: L 14 LEU cc_start: 0.8433 (OUTLIER) cc_final: 0.8125 (mt) REVERT: N 14 LEU cc_start: 0.8262 (OUTLIER) cc_final: 0.7784 (mp) REVERT: O 90 LEU cc_start: 0.7965 (OUTLIER) cc_final: 0.7704 (tt) REVERT: P 167 LYS cc_start: 0.8410 (tmmt) cc_final: 0.7735 (mtmm) REVERT: Q 13 VAL cc_start: 0.8509 (t) cc_final: 0.8274 (t) REVERT: R 14 LEU cc_start: 0.8333 (OUTLIER) cc_final: 0.7443 (mp) REVERT: R 171 LEU cc_start: 0.8179 (tp) cc_final: 0.7910 (tp) REVERT: T 1 MET cc_start: 0.7827 (tpp) cc_final: 0.7434 (tpp) REVERT: U 142 MET cc_start: 0.7634 (mmm) cc_final: 0.7286 (mmm) REVERT: V 13 VAL cc_start: 0.8537 (t) cc_final: 0.8272 (t) REVERT: W 14 LEU cc_start: 0.8332 (OUTLIER) cc_final: 0.7953 (mt) REVERT: X 14 LEU cc_start: 0.8315 (OUTLIER) cc_final: 0.7792 (mp) REVERT: Y 1 MET cc_start: 0.8197 (tpp) cc_final: 0.7640 (tpp) REVERT: Y 142 MET cc_start: 0.7634 (mmm) cc_final: 0.7285 (mmm) REVERT: Z 142 MET cc_start: 0.7655 (mmm) cc_final: 0.7377 (mmm) REVERT: 0 1 MET cc_start: 0.7781 (tpp) cc_final: 0.7383 (tpp) REVERT: 1 167 LYS cc_start: 0.8478 (tmmt) cc_final: 0.7918 (mttp) REVERT: 3 110 MET cc_start: 0.8294 (ttt) cc_final: 0.8084 (ttt) REVERT: 4 142 MET cc_start: 0.7826 (mmm) cc_final: 0.7578 (mmm) REVERT: 7 3 GLU cc_start: 0.6553 (pm20) cc_final: 0.6203 (pm20) REVERT: 9 90 LEU cc_start: 0.7876 (OUTLIER) cc_final: 0.7585 (tt) REVERT: a 10 ILE cc_start: 0.7966 (tt) cc_final: 0.7750 (tt) REVERT: d 62 ILE cc_start: 0.8378 (mp) cc_final: 0.8076 (mt) REVERT: f 14 LEU cc_start: 0.8296 (OUTLIER) cc_final: 0.7560 (mp) REVERT: f 142 MET cc_start: 0.7461 (mmm) cc_final: 0.7161 (mmm) REVERT: i 14 LEU cc_start: 0.8111 (OUTLIER) cc_final: 0.7631 (mp) REVERT: k 14 LEU cc_start: 0.8289 (OUTLIER) cc_final: 0.8040 (mt) REVERT: m 1 MET cc_start: 0.8079 (tpp) cc_final: 0.7644 (tpp) REVERT: m 142 MET cc_start: 0.7722 (mmm) cc_final: 0.7320 (mmp) REVERT: o 142 MET cc_start: 0.7758 (mmm) cc_final: 0.7477 (mmm) REVERT: o 181 LYS cc_start: 0.8226 (ttmm) cc_final: 0.7752 (mmtm) REVERT: p 14 LEU cc_start: 0.8127 (OUTLIER) cc_final: 0.7628 (mp) REVERT: s 119 MET cc_start: 0.7737 (OUTLIER) cc_final: 0.7376 (mtp) REVERT: s 142 MET cc_start: 0.7626 (mmm) cc_final: 0.7344 (mmm) REVERT: t 14 LEU cc_start: 0.8284 (OUTLIER) cc_final: 0.7857 (mp) REVERT: v 1 MET cc_start: 0.8223 (tpp) cc_final: 0.7910 (tpp) REVERT: v 142 MET cc_start: 0.8118 (mmm) cc_final: 0.7764 (mmm) REVERT: w 14 LEU cc_start: 0.8297 (OUTLIER) cc_final: 0.7571 (mp) REVERT: x 167 LYS cc_start: 0.8510 (tmmt) cc_final: 0.7769 (mtmm) outliers start: 320 outliers final: 225 residues processed: 1485 average time/residue: 0.8167 time to fit residues: 2093.1818 Evaluate side-chains 1439 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 240 poor density : 1199 time to evaluate : 7.918 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 SER Chi-restraints excluded: chain A residue 47 ASP Chi-restraints excluded: chain A residue 90 LEU Chi-restraints excluded: chain A residue 125 ILE Chi-restraints excluded: chain A residue 175 VAL Chi-restraints excluded: chain B residue 18 SER Chi-restraints excluded: chain B residue 59 MET Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain B residue 152 VAL Chi-restraints excluded: chain D residue 47 ASP Chi-restraints excluded: chain D residue 124 THR Chi-restraints excluded: chain D residue 137 GLN Chi-restraints excluded: chain D residue 159 LEU Chi-restraints excluded: chain E residue 18 SER Chi-restraints excluded: chain E residue 124 THR Chi-restraints excluded: chain E residue 158 ASN Chi-restraints excluded: chain E residue 175 VAL Chi-restraints excluded: chain F residue 13 VAL Chi-restraints excluded: chain F residue 14 LEU Chi-restraints excluded: chain F residue 142 MET Chi-restraints excluded: chain F residue 149 VAL Chi-restraints excluded: chain F residue 159 LEU Chi-restraints excluded: chain F residue 175 VAL Chi-restraints excluded: chain G residue 90 LEU Chi-restraints excluded: chain G residue 149 VAL Chi-restraints excluded: chain H residue 18 SER Chi-restraints excluded: chain H residue 59 MET Chi-restraints excluded: chain H residue 79 GLU Chi-restraints excluded: chain H residue 103 VAL Chi-restraints excluded: chain H residue 163 CYS Chi-restraints excluded: chain I residue 47 ASP Chi-restraints excluded: chain I residue 124 THR Chi-restraints excluded: chain I residue 125 ILE Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain J residue 14 LEU Chi-restraints excluded: chain J residue 90 LEU Chi-restraints excluded: chain J residue 149 VAL Chi-restraints excluded: chain J residue 175 VAL Chi-restraints excluded: chain K residue 47 ASP Chi-restraints excluded: chain K residue 90 LEU Chi-restraints excluded: chain K residue 124 THR Chi-restraints excluded: chain K residue 125 ILE Chi-restraints excluded: chain K residue 175 VAL Chi-restraints excluded: chain L residue 14 LEU Chi-restraints excluded: chain L residue 124 THR Chi-restraints excluded: chain L residue 149 VAL Chi-restraints excluded: chain M residue 47 ASP Chi-restraints excluded: chain M residue 149 VAL Chi-restraints excluded: chain N residue 14 LEU Chi-restraints excluded: chain N residue 137 GLN Chi-restraints excluded: chain N residue 149 VAL Chi-restraints excluded: chain N residue 163 CYS Chi-restraints excluded: chain O residue 80 SER Chi-restraints excluded: chain O residue 90 LEU Chi-restraints excluded: chain O residue 124 THR Chi-restraints excluded: chain O residue 137 GLN Chi-restraints excluded: chain O residue 149 VAL Chi-restraints excluded: chain O residue 158 ASN Chi-restraints excluded: chain P residue 103 VAL Chi-restraints excluded: chain P residue 149 VAL Chi-restraints excluded: chain P residue 163 CYS Chi-restraints excluded: chain Q residue 18 SER Chi-restraints excluded: chain Q residue 90 LEU Chi-restraints excluded: chain Q residue 124 THR Chi-restraints excluded: chain Q residue 149 VAL Chi-restraints excluded: chain Q residue 175 VAL Chi-restraints excluded: chain Q residue 177 SER Chi-restraints excluded: chain R residue 14 LEU Chi-restraints excluded: chain R residue 47 ASP Chi-restraints excluded: chain R residue 137 GLN Chi-restraints excluded: chain R residue 149 VAL Chi-restraints excluded: chain S residue 14 LEU Chi-restraints excluded: chain S residue 124 THR Chi-restraints excluded: chain S residue 175 VAL Chi-restraints excluded: chain T residue 90 LEU Chi-restraints excluded: chain U residue 149 VAL Chi-restraints excluded: chain V residue 18 SER Chi-restraints excluded: chain V residue 90 LEU Chi-restraints excluded: chain V residue 124 THR Chi-restraints excluded: chain V residue 149 VAL Chi-restraints excluded: chain V residue 175 VAL Chi-restraints excluded: chain V residue 177 SER Chi-restraints excluded: chain W residue 14 LEU Chi-restraints excluded: chain W residue 47 ASP Chi-restraints excluded: chain W residue 124 THR Chi-restraints excluded: chain W residue 137 GLN Chi-restraints excluded: chain W residue 149 VAL Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 59 MET Chi-restraints excluded: chain X residue 90 LEU Chi-restraints excluded: chain Y residue 14 LEU Chi-restraints excluded: chain Y residue 124 THR Chi-restraints excluded: chain Y residue 149 VAL Chi-restraints excluded: chain Z residue 80 SER Chi-restraints excluded: chain Z residue 103 VAL Chi-restraints excluded: chain Z residue 124 THR Chi-restraints excluded: chain Z residue 163 CYS Chi-restraints excluded: chain 0 residue 90 LEU Chi-restraints excluded: chain 1 residue 47 ASP Chi-restraints excluded: chain 1 residue 149 VAL Chi-restraints excluded: chain 2 residue 47 ASP Chi-restraints excluded: chain 2 residue 79 GLU Chi-restraints excluded: chain 2 residue 103 VAL Chi-restraints excluded: chain 2 residue 124 THR Chi-restraints excluded: chain 4 residue 18 SER Chi-restraints excluded: chain 4 residue 59 MET Chi-restraints excluded: chain 4 residue 103 VAL Chi-restraints excluded: chain 4 residue 124 THR Chi-restraints excluded: chain 4 residue 163 CYS Chi-restraints excluded: chain 4 residue 175 VAL Chi-restraints excluded: chain 5 residue 47 ASP Chi-restraints excluded: chain 5 residue 90 LEU Chi-restraints excluded: chain 5 residue 124 THR Chi-restraints excluded: chain 5 residue 137 GLN Chi-restraints excluded: chain 6 residue 10 ILE Chi-restraints excluded: chain 6 residue 14 LEU Chi-restraints excluded: chain 6 residue 69 THR Chi-restraints excluded: chain 6 residue 80 SER Chi-restraints excluded: chain 6 residue 103 VAL Chi-restraints excluded: chain 6 residue 124 THR Chi-restraints excluded: chain 6 residue 137 GLN Chi-restraints excluded: chain 6 residue 149 VAL Chi-restraints excluded: chain 6 residue 157 VAL Chi-restraints excluded: chain 6 residue 194 PHE Chi-restraints excluded: chain 7 residue 90 LEU Chi-restraints excluded: chain 7 residue 124 THR Chi-restraints excluded: chain 8 residue 47 ASP Chi-restraints excluded: chain 8 residue 78 VAL Chi-restraints excluded: chain 8 residue 137 GLN Chi-restraints excluded: chain 8 residue 163 CYS Chi-restraints excluded: chain 9 residue 80 SER Chi-restraints excluded: chain 9 residue 90 LEU Chi-restraints excluded: chain 9 residue 124 THR Chi-restraints excluded: chain 9 residue 137 GLN Chi-restraints excluded: chain 9 residue 149 VAL Chi-restraints excluded: chain 9 residue 158 ASN Chi-restraints excluded: chain a residue 47 ASP Chi-restraints excluded: chain a residue 124 THR Chi-restraints excluded: chain a residue 125 ILE Chi-restraints excluded: chain a residue 149 VAL Chi-restraints excluded: chain b residue 13 VAL Chi-restraints excluded: chain b residue 14 LEU Chi-restraints excluded: chain b residue 103 VAL Chi-restraints excluded: chain b residue 124 THR Chi-restraints excluded: chain b residue 142 MET Chi-restraints excluded: chain b residue 149 VAL Chi-restraints excluded: chain b residue 159 LEU Chi-restraints excluded: chain b residue 175 VAL Chi-restraints excluded: chain c residue 103 VAL Chi-restraints excluded: chain c residue 124 THR Chi-restraints excluded: chain c residue 149 VAL Chi-restraints excluded: chain d residue 18 SER Chi-restraints excluded: chain d residue 124 THR Chi-restraints excluded: chain d residue 158 ASN Chi-restraints excluded: chain d residue 175 VAL Chi-restraints excluded: chain e residue 18 SER Chi-restraints excluded: chain e residue 47 ASP Chi-restraints excluded: chain e residue 103 VAL Chi-restraints excluded: chain e residue 177 SER Chi-restraints excluded: chain f residue 14 LEU Chi-restraints excluded: chain f residue 18 SER Chi-restraints excluded: chain f residue 47 ASP Chi-restraints excluded: chain f residue 90 LEU Chi-restraints excluded: chain f residue 157 VAL Chi-restraints excluded: chain g residue 47 ASP Chi-restraints excluded: chain g residue 149 VAL Chi-restraints excluded: chain g residue 163 CYS Chi-restraints excluded: chain h residue 14 LEU Chi-restraints excluded: chain h residue 124 THR Chi-restraints excluded: chain h residue 175 VAL Chi-restraints excluded: chain i residue 14 LEU Chi-restraints excluded: chain i residue 47 ASP Chi-restraints excluded: chain i residue 90 LEU Chi-restraints excluded: chain i residue 124 THR Chi-restraints excluded: chain i residue 163 CYS Chi-restraints excluded: chain j residue 10 ILE Chi-restraints excluded: chain j residue 80 SER Chi-restraints excluded: chain j residue 92 GLU Chi-restraints excluded: chain j residue 103 VAL Chi-restraints excluded: chain j residue 124 THR Chi-restraints excluded: chain j residue 137 GLN Chi-restraints excluded: chain j residue 149 VAL Chi-restraints excluded: chain j residue 194 PHE Chi-restraints excluded: chain k residue 14 LEU Chi-restraints excluded: chain k residue 47 ASP Chi-restraints excluded: chain k residue 149 VAL Chi-restraints excluded: chain k residue 163 CYS Chi-restraints excluded: chain l residue 47 ASP Chi-restraints excluded: chain l residue 90 LEU Chi-restraints excluded: chain l residue 124 THR Chi-restraints excluded: chain l residue 125 ILE Chi-restraints excluded: chain l residue 137 GLN Chi-restraints excluded: chain m residue 47 ASP Chi-restraints excluded: chain m residue 90 LEU Chi-restraints excluded: chain m residue 124 THR Chi-restraints excluded: chain m residue 125 ILE Chi-restraints excluded: chain m residue 175 VAL Chi-restraints excluded: chain n residue 47 ASP Chi-restraints excluded: chain n residue 137 GLN Chi-restraints excluded: chain n residue 163 CYS Chi-restraints excluded: chain o residue 124 THR Chi-restraints excluded: chain p residue 14 LEU Chi-restraints excluded: chain p residue 47 ASP Chi-restraints excluded: chain p residue 90 LEU Chi-restraints excluded: chain p residue 125 ILE Chi-restraints excluded: chain q residue 18 SER Chi-restraints excluded: chain q residue 177 SER Chi-restraints excluded: chain r residue 47 ASP Chi-restraints excluded: chain r residue 79 GLU Chi-restraints excluded: chain r residue 103 VAL Chi-restraints excluded: chain r residue 124 THR Chi-restraints excluded: chain s residue 80 SER Chi-restraints excluded: chain s residue 103 VAL Chi-restraints excluded: chain s residue 119 MET Chi-restraints excluded: chain s residue 124 THR Chi-restraints excluded: chain s residue 159 LEU Chi-restraints excluded: chain s residue 163 CYS Chi-restraints excluded: chain t residue 14 LEU Chi-restraints excluded: chain t residue 137 GLN Chi-restraints excluded: chain t residue 149 VAL Chi-restraints excluded: chain t residue 163 CYS Chi-restraints excluded: chain u residue 14 LEU Chi-restraints excluded: chain u residue 18 SER Chi-restraints excluded: chain u residue 47 ASP Chi-restraints excluded: chain u residue 90 LEU Chi-restraints excluded: chain u residue 125 ILE Chi-restraints excluded: chain u residue 175 VAL Chi-restraints excluded: chain v residue 47 ASP Chi-restraints excluded: chain v residue 124 THR Chi-restraints excluded: chain v residue 137 GLN Chi-restraints excluded: chain v residue 159 LEU Chi-restraints excluded: chain w residue 14 LEU Chi-restraints excluded: chain w residue 18 SER Chi-restraints excluded: chain w residue 47 ASP Chi-restraints excluded: chain w residue 90 LEU Chi-restraints excluded: chain w residue 157 VAL Chi-restraints excluded: chain x residue 103 VAL Chi-restraints excluded: chain x residue 149 VAL Chi-restraints excluded: chain x residue 163 CYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 966 optimal weight: 7.9990 chunk 658 optimal weight: 0.9990 chunk 16 optimal weight: 0.6980 chunk 863 optimal weight: 4.9990 chunk 478 optimal weight: 0.0770 chunk 989 optimal weight: 6.9990 chunk 801 optimal weight: 1.9990 chunk 1 optimal weight: 3.9990 chunk 592 optimal weight: 3.9990 chunk 1041 optimal weight: 2.9990 chunk 292 optimal weight: 0.6980 overall best weight: 0.8942 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7730 moved from start: 0.4603 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 92880 Z= 0.176 Angle : 0.469 8.421 125280 Z= 0.239 Chirality : 0.046 0.199 14700 Planarity : 0.004 0.039 15780 Dihedral : 4.123 28.518 12300 Min Nonbonded Distance : 2.118 Molprobity Statistics. All-atom Clashscore : 7.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.51 % Favored : 98.49 % Rotamer: Outliers : 2.39 % Allowed : 15.30 % Favored : 82.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % 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: 1.34 (0.08), residues: 11940 helix: 2.00 (0.06), residues: 6240 sheet: -0.17 (0.10), residues: 2700 loop : -0.37 (0.11), residues: 3000 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP c 165 HIS 0.002 0.000 HIS B 123 PHE 0.029 0.002 PHE I 30 TYR 0.008 0.001 TYR P 105 ARG 0.006 0.000 ARG 3 199 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1563 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 235 poor density : 1328 time to evaluate : 8.144 Fit side-chains REVERT: D 1 MET cc_start: 0.8146 (tpp) cc_final: 0.7330 (tpp) REVERT: D 142 MET cc_start: 0.7863 (mmm) cc_final: 0.7532 (mmm) REVERT: E 62 ILE cc_start: 0.8331 (mp) cc_final: 0.8005 (mt) REVERT: E 142 MET cc_start: 0.7731 (mmm) cc_final: 0.7267 (mmm) REVERT: F 40 THR cc_start: 0.9221 (p) cc_final: 0.8873 (p) REVERT: H 142 MET cc_start: 0.7812 (mmm) cc_final: 0.7536 (mmm) REVERT: K 142 MET cc_start: 0.7809 (mmt) cc_final: 0.7559 (mmp) REVERT: L 14 LEU cc_start: 0.8419 (OUTLIER) cc_final: 0.8018 (mt) REVERT: L 167 LYS cc_start: 0.8337 (tmmt) cc_final: 0.7938 (mtmm) REVERT: N 14 LEU cc_start: 0.8254 (OUTLIER) cc_final: 0.7714 (mp) REVERT: N 91 ASP cc_start: 0.7337 (t0) cc_final: 0.6972 (t0) REVERT: O 1 MET cc_start: 0.8190 (tpp) cc_final: 0.7962 (tpt) REVERT: O 90 LEU cc_start: 0.7991 (OUTLIER) cc_final: 0.7630 (tt) REVERT: P 167 LYS cc_start: 0.8397 (tmmt) cc_final: 0.7745 (mtmm) REVERT: R 14 LEU cc_start: 0.8310 (OUTLIER) cc_final: 0.7392 (mp) REVERT: T 1 MET cc_start: 0.7732 (tpp) cc_final: 0.7466 (tpp) REVERT: U 14 LEU cc_start: 0.7987 (OUTLIER) cc_final: 0.7765 (mt) REVERT: U 142 MET cc_start: 0.7622 (mmm) cc_final: 0.7268 (mmm) REVERT: W 14 LEU cc_start: 0.8308 (OUTLIER) cc_final: 0.7878 (mt) REVERT: X 14 LEU cc_start: 0.8285 (OUTLIER) cc_final: 0.7704 (mp) REVERT: Y 1 MET cc_start: 0.8105 (tpp) cc_final: 0.7570 (tpp) REVERT: Y 14 LEU cc_start: 0.8032 (OUTLIER) cc_final: 0.7768 (mt) REVERT: Y 142 MET cc_start: 0.7627 (mmm) cc_final: 0.7274 (mmm) REVERT: Z 3 GLU cc_start: 0.5960 (pm20) cc_final: 0.5682 (pm20) REVERT: Z 142 MET cc_start: 0.7612 (mmm) cc_final: 0.7355 (mmm) REVERT: 0 1 MET cc_start: 0.7592 (tpp) cc_final: 0.7218 (tpp) REVERT: 1 167 LYS cc_start: 0.8401 (tmmt) cc_final: 0.7847 (mttp) REVERT: 4 142 MET cc_start: 0.7997 (mmm) cc_final: 0.7597 (mmm) REVERT: 9 1 MET cc_start: 0.8197 (tpp) cc_final: 0.7975 (tpt) REVERT: 9 90 LEU cc_start: 0.7880 (OUTLIER) cc_final: 0.7598 (tt) REVERT: c 167 LYS cc_start: 0.8412 (tmmt) cc_final: 0.7956 (mtmm) REVERT: d 62 ILE cc_start: 0.8322 (mp) cc_final: 0.8016 (mt) REVERT: e 90 LEU cc_start: 0.7704 (OUTLIER) cc_final: 0.7261 (mt) REVERT: e 181 LYS cc_start: 0.8531 (ttmm) cc_final: 0.8122 (mmtm) REVERT: f 14 LEU cc_start: 0.8312 (OUTLIER) cc_final: 0.7561 (mp) REVERT: h 14 LEU cc_start: 0.8494 (OUTLIER) cc_final: 0.8272 (mp) REVERT: i 14 LEU cc_start: 0.8062 (OUTLIER) cc_final: 0.7498 (mp) REVERT: k 14 LEU cc_start: 0.8316 (OUTLIER) cc_final: 0.8027 (mt) REVERT: m 1 MET cc_start: 0.8166 (tpp) cc_final: 0.7720 (tpp) REVERT: m 142 MET cc_start: 0.7670 (mmm) cc_final: 0.7285 (mmp) REVERT: m 199 ARG cc_start: 0.7353 (mtm110) cc_final: 0.7095 (mtm110) REVERT: o 142 MET cc_start: 0.7859 (mmm) cc_final: 0.7577 (mmm) REVERT: o 181 LYS cc_start: 0.8216 (ttmm) cc_final: 0.7774 (mmtm) REVERT: p 14 LEU cc_start: 0.8165 (OUTLIER) cc_final: 0.7600 (mp) REVERT: q 90 LEU cc_start: 0.7754 (OUTLIER) cc_final: 0.7262 (mt) REVERT: q 181 LYS cc_start: 0.8497 (ttmm) cc_final: 0.8126 (mmtm) REVERT: s 3 GLU cc_start: 0.5650 (pm20) cc_final: 0.5373 (pm20) REVERT: s 142 MET cc_start: 0.7542 (mmm) cc_final: 0.7322 (mmm) REVERT: t 14 LEU cc_start: 0.8251 (OUTLIER) cc_final: 0.7721 (mp) REVERT: t 91 ASP cc_start: 0.7319 (t0) cc_final: 0.6959 (t0) REVERT: v 1 MET cc_start: 0.8099 (tpp) cc_final: 0.7710 (tpp) REVERT: v 142 MET cc_start: 0.8115 (mmm) cc_final: 0.7745 (mmm) REVERT: w 14 LEU cc_start: 0.8317 (OUTLIER) cc_final: 0.7570 (mp) REVERT: x 167 LYS cc_start: 0.8486 (tmmt) cc_final: 0.7749 (mtmm) outliers start: 235 outliers final: 187 residues processed: 1469 average time/residue: 0.8031 time to fit residues: 2036.8511 Evaluate side-chains 1450 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 205 poor density : 1245 time to evaluate : 8.112 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 SER Chi-restraints excluded: chain A residue 90 LEU Chi-restraints excluded: chain A residue 125 ILE Chi-restraints excluded: chain A residue 175 VAL Chi-restraints excluded: chain B residue 18 SER Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain C residue 119 MET Chi-restraints excluded: chain D residue 47 ASP Chi-restraints excluded: chain D residue 125 ILE Chi-restraints excluded: chain D residue 159 LEU Chi-restraints excluded: chain E residue 18 SER Chi-restraints excluded: chain E residue 124 THR Chi-restraints excluded: chain E residue 158 ASN Chi-restraints excluded: chain E residue 175 VAL Chi-restraints excluded: chain F residue 90 LEU Chi-restraints excluded: chain F residue 103 VAL Chi-restraints excluded: chain F residue 124 THR Chi-restraints excluded: chain F residue 142 MET Chi-restraints excluded: chain F residue 175 VAL Chi-restraints excluded: chain G residue 90 LEU Chi-restraints excluded: chain H residue 18 SER Chi-restraints excluded: chain H residue 90 LEU Chi-restraints excluded: chain H residue 103 VAL Chi-restraints excluded: chain H residue 111 THR Chi-restraints excluded: chain H residue 124 THR Chi-restraints excluded: chain H residue 163 CYS Chi-restraints excluded: chain I residue 13 VAL Chi-restraints excluded: chain I residue 124 THR Chi-restraints excluded: chain I residue 125 ILE Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain J residue 90 LEU Chi-restraints excluded: chain J residue 175 VAL Chi-restraints excluded: chain K residue 90 LEU Chi-restraints excluded: chain K residue 124 THR Chi-restraints excluded: chain K residue 175 VAL Chi-restraints excluded: chain L residue 14 LEU Chi-restraints excluded: chain L residue 90 LEU Chi-restraints excluded: chain M residue 47 ASP Chi-restraints excluded: chain M residue 149 VAL Chi-restraints excluded: chain N residue 14 LEU Chi-restraints excluded: chain N residue 137 GLN Chi-restraints excluded: chain N residue 163 CYS Chi-restraints excluded: chain O residue 90 LEU Chi-restraints excluded: chain O residue 124 THR Chi-restraints excluded: chain O residue 137 GLN Chi-restraints excluded: chain P residue 163 CYS Chi-restraints excluded: chain Q residue 18 SER Chi-restraints excluded: chain Q residue 80 SER Chi-restraints excluded: chain Q residue 90 LEU Chi-restraints excluded: chain Q residue 124 THR Chi-restraints excluded: chain Q residue 137 GLN Chi-restraints excluded: chain Q residue 149 VAL Chi-restraints excluded: chain Q residue 175 VAL Chi-restraints excluded: chain R residue 14 LEU Chi-restraints excluded: chain R residue 47 ASP Chi-restraints excluded: chain R residue 124 THR Chi-restraints excluded: chain R residue 137 GLN Chi-restraints excluded: chain S residue 175 VAL Chi-restraints excluded: chain T residue 14 LEU Chi-restraints excluded: chain T residue 71 VAL Chi-restraints excluded: chain T residue 90 LEU Chi-restraints excluded: chain U residue 14 LEU Chi-restraints excluded: chain V residue 18 SER Chi-restraints excluded: chain V residue 59 MET Chi-restraints excluded: chain V residue 80 SER Chi-restraints excluded: chain V residue 90 LEU Chi-restraints excluded: chain V residue 124 THR Chi-restraints excluded: chain V residue 137 GLN Chi-restraints excluded: chain V residue 142 MET Chi-restraints excluded: chain V residue 149 VAL Chi-restraints excluded: chain V residue 175 VAL Chi-restraints excluded: chain V residue 177 SER Chi-restraints excluded: chain W residue 14 LEU Chi-restraints excluded: chain W residue 47 ASP Chi-restraints excluded: chain W residue 124 THR Chi-restraints excluded: chain W residue 137 GLN Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 90 LEU Chi-restraints excluded: chain Y residue 14 LEU Chi-restraints excluded: chain Z residue 103 VAL Chi-restraints excluded: chain Z residue 124 THR Chi-restraints excluded: chain Z residue 159 LEU Chi-restraints excluded: chain Z residue 163 CYS Chi-restraints excluded: chain 0 residue 14 LEU Chi-restraints excluded: chain 0 residue 71 VAL Chi-restraints excluded: chain 0 residue 90 LEU Chi-restraints excluded: chain 0 residue 160 ASP Chi-restraints excluded: chain 1 residue 47 ASP Chi-restraints excluded: chain 1 residue 149 VAL Chi-restraints excluded: chain 1 residue 163 CYS Chi-restraints excluded: chain 2 residue 79 GLU Chi-restraints excluded: chain 2 residue 103 VAL Chi-restraints excluded: chain 2 residue 124 THR Chi-restraints excluded: chain 4 residue 18 SER Chi-restraints excluded: chain 4 residue 59 MET Chi-restraints excluded: chain 4 residue 90 LEU Chi-restraints excluded: chain 4 residue 103 VAL Chi-restraints excluded: chain 4 residue 124 THR Chi-restraints excluded: chain 4 residue 163 CYS Chi-restraints excluded: chain 4 residue 175 VAL Chi-restraints excluded: chain 5 residue 90 LEU Chi-restraints excluded: chain 5 residue 124 THR Chi-restraints excluded: chain 5 residue 125 ILE Chi-restraints excluded: chain 5 residue 160 ASP Chi-restraints excluded: chain 6 residue 10 ILE Chi-restraints excluded: chain 6 residue 14 LEU Chi-restraints excluded: chain 6 residue 103 VAL Chi-restraints excluded: chain 6 residue 137 GLN Chi-restraints excluded: chain 6 residue 149 VAL Chi-restraints excluded: chain 7 residue 90 LEU Chi-restraints excluded: chain 7 residue 124 THR Chi-restraints excluded: chain 8 residue 78 VAL Chi-restraints excluded: chain 8 residue 137 GLN Chi-restraints excluded: chain 8 residue 163 CYS Chi-restraints excluded: chain 9 residue 90 LEU Chi-restraints excluded: chain 9 residue 124 THR Chi-restraints excluded: chain 9 residue 137 GLN Chi-restraints excluded: chain 9 residue 158 ASN Chi-restraints excluded: chain a residue 13 VAL Chi-restraints excluded: chain a residue 124 THR Chi-restraints excluded: chain a residue 125 ILE Chi-restraints excluded: chain a residue 149 VAL Chi-restraints excluded: chain b residue 14 LEU Chi-restraints excluded: chain b residue 90 LEU Chi-restraints excluded: chain b residue 103 VAL Chi-restraints excluded: chain b residue 124 THR Chi-restraints excluded: chain b residue 142 MET Chi-restraints excluded: chain b residue 160 ASP Chi-restraints excluded: chain b residue 175 VAL Chi-restraints excluded: chain c residue 90 LEU Chi-restraints excluded: chain d residue 18 SER Chi-restraints excluded: chain d residue 124 THR Chi-restraints excluded: chain d residue 158 ASN Chi-restraints excluded: chain d residue 175 VAL Chi-restraints excluded: chain e residue 18 SER Chi-restraints excluded: chain e residue 47 ASP Chi-restraints excluded: chain e residue 90 LEU Chi-restraints excluded: chain e residue 103 VAL Chi-restraints excluded: chain e residue 177 SER Chi-restraints excluded: chain f residue 14 LEU Chi-restraints excluded: chain f residue 18 SER Chi-restraints excluded: chain f residue 90 LEU Chi-restraints excluded: chain g residue 47 ASP Chi-restraints excluded: chain g residue 124 THR Chi-restraints excluded: chain g residue 149 VAL Chi-restraints excluded: chain g residue 163 CYS Chi-restraints excluded: chain h residue 14 LEU Chi-restraints excluded: chain h residue 124 THR Chi-restraints excluded: chain h residue 175 VAL Chi-restraints excluded: chain i residue 14 LEU Chi-restraints excluded: chain i residue 47 ASP Chi-restraints excluded: chain i residue 62 ILE Chi-restraints excluded: chain i residue 90 LEU Chi-restraints excluded: chain j residue 10 ILE Chi-restraints excluded: chain j residue 103 VAL Chi-restraints excluded: chain j residue 137 GLN Chi-restraints excluded: chain j residue 149 VAL Chi-restraints excluded: chain k residue 14 LEU Chi-restraints excluded: chain k residue 47 ASP Chi-restraints excluded: chain k residue 124 THR Chi-restraints excluded: chain k residue 149 VAL Chi-restraints excluded: chain k residue 163 CYS Chi-restraints excluded: chain l residue 47 ASP Chi-restraints excluded: chain l residue 90 LEU Chi-restraints excluded: chain l residue 124 THR Chi-restraints excluded: chain l residue 137 GLN Chi-restraints excluded: chain l residue 160 ASP Chi-restraints excluded: chain m residue 90 LEU Chi-restraints excluded: chain m residue 175 VAL Chi-restraints excluded: chain n residue 47 ASP Chi-restraints excluded: chain n residue 137 GLN Chi-restraints excluded: chain n residue 163 CYS Chi-restraints excluded: chain o residue 90 LEU Chi-restraints excluded: chain o residue 124 THR Chi-restraints excluded: chain p residue 14 LEU Chi-restraints excluded: chain p residue 47 ASP Chi-restraints excluded: chain p residue 90 LEU Chi-restraints excluded: chain q residue 18 SER Chi-restraints excluded: chain q residue 90 LEU Chi-restraints excluded: chain q residue 177 SER Chi-restraints excluded: chain r residue 47 ASP Chi-restraints excluded: chain r residue 79 GLU Chi-restraints excluded: chain r residue 103 VAL Chi-restraints excluded: chain r residue 124 THR Chi-restraints excluded: chain s residue 103 VAL Chi-restraints excluded: chain s residue 124 THR Chi-restraints excluded: chain s residue 163 CYS Chi-restraints excluded: chain t residue 14 LEU Chi-restraints excluded: chain t residue 137 GLN Chi-restraints excluded: chain t residue 163 CYS Chi-restraints excluded: chain u residue 18 SER Chi-restraints excluded: chain u residue 90 LEU Chi-restraints excluded: chain u residue 125 ILE Chi-restraints excluded: chain u residue 175 VAL Chi-restraints excluded: chain v residue 47 ASP Chi-restraints excluded: chain v residue 124 THR Chi-restraints excluded: chain v residue 125 ILE Chi-restraints excluded: chain v residue 137 GLN Chi-restraints excluded: chain v residue 159 LEU Chi-restraints excluded: chain w residue 14 LEU Chi-restraints excluded: chain w residue 18 SER Chi-restraints excluded: chain w residue 90 LEU Chi-restraints excluded: chain x residue 80 SER Chi-restraints excluded: chain x residue 163 CYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 390 optimal weight: 3.9990 chunk 1044 optimal weight: 0.7980 chunk 229 optimal weight: 2.9990 chunk 681 optimal weight: 4.9990 chunk 286 optimal weight: 6.9990 chunk 1161 optimal weight: 1.9990 chunk 963 optimal weight: 6.9990 chunk 537 optimal weight: 1.9990 chunk 96 optimal weight: 3.9990 chunk 384 optimal weight: 0.3980 chunk 609 optimal weight: 9.9990 overall best weight: 1.6386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7782 moved from start: 0.4767 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 92880 Z= 0.273 Angle : 0.512 8.687 125280 Z= 0.262 Chirality : 0.048 0.226 14700 Planarity : 0.005 0.049 15780 Dihedral : 4.319 29.380 12300 Min Nonbonded Distance : 2.085 Molprobity Statistics. All-atom Clashscore : 7.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.91 % Favored : 98.09 % Rotamer: Outliers : 3.06 % Allowed : 15.48 % Favored : 81.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % 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: 0.95 (0.08), residues: 11940 helix: 1.86 (0.06), residues: 6240 sheet: -0.84 (0.12), residues: 1680 loop : -0.61 (0.09), residues: 4020 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP 7 165 HIS 0.003 0.001 HIS M 123 PHE 0.021 0.002 PHE r 30 TYR 0.008 0.001 TYR T 105 ARG 0.006 0.001 ARG C 199 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1530 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 301 poor density : 1229 time to evaluate : 10.467 Fit side-chains REVERT: D 1 MET cc_start: 0.8204 (tpp) cc_final: 0.7432 (tpp) REVERT: D 3 GLU cc_start: 0.5889 (pm20) cc_final: 0.5530 (pm20) REVERT: D 142 MET cc_start: 0.7867 (mmm) cc_final: 0.7495 (mmm) REVERT: E 62 ILE cc_start: 0.8362 (mp) cc_final: 0.8057 (mt) REVERT: F 40 THR cc_start: 0.9182 (p) cc_final: 0.8843 (p) REVERT: H 142 MET cc_start: 0.7922 (mmm) cc_final: 0.7546 (mmm) REVERT: I 1 MET cc_start: 0.7939 (tpp) cc_final: 0.7700 (tpp) REVERT: I 10 ILE cc_start: 0.7976 (tt) cc_final: 0.7747 (tt) REVERT: L 14 LEU cc_start: 0.8445 (OUTLIER) cc_final: 0.8108 (mt) REVERT: N 14 LEU cc_start: 0.8235 (OUTLIER) cc_final: 0.7805 (mp) REVERT: O 1 MET cc_start: 0.8150 (tpp) cc_final: 0.7933 (tpt) REVERT: O 90 LEU cc_start: 0.8028 (OUTLIER) cc_final: 0.7754 (tt) REVERT: R 14 LEU cc_start: 0.8330 (OUTLIER) cc_final: 0.7934 (mt) REVERT: T 1 MET cc_start: 0.7873 (tpp) cc_final: 0.7558 (tpp) REVERT: U 142 MET cc_start: 0.7576 (mmm) cc_final: 0.7227 (mmm) REVERT: W 14 LEU cc_start: 0.8351 (OUTLIER) cc_final: 0.7923 (mt) REVERT: X 14 LEU cc_start: 0.8315 (OUTLIER) cc_final: 0.7768 (mp) REVERT: Y 142 MET cc_start: 0.7576 (mmm) cc_final: 0.7235 (mmm) REVERT: 0 1 MET cc_start: 0.7694 (tpp) cc_final: 0.7374 (tpp) REVERT: 1 167 LYS cc_start: 0.8498 (tmmt) cc_final: 0.7890 (mttp) REVERT: 4 142 MET cc_start: 0.7882 (mmm) cc_final: 0.7528 (mmm) REVERT: 7 106 MET cc_start: 0.7412 (ttt) cc_final: 0.7177 (ttt) REVERT: 7 142 MET cc_start: 0.7722 (mmm) cc_final: 0.7323 (mmm) REVERT: 9 1 MET cc_start: 0.8171 (tpp) cc_final: 0.7953 (tpt) REVERT: 9 90 LEU cc_start: 0.7975 (OUTLIER) cc_final: 0.7694 (tt) REVERT: a 1 MET cc_start: 0.7950 (tpp) cc_final: 0.7700 (tpp) REVERT: a 10 ILE cc_start: 0.7994 (tt) cc_final: 0.7754 (tt) REVERT: d 62 ILE cc_start: 0.8344 (mp) cc_final: 0.8043 (mt) REVERT: f 14 LEU cc_start: 0.8272 (OUTLIER) cc_final: 0.7445 (mp) REVERT: i 1 MET cc_start: 0.8237 (tpt) cc_final: 0.8028 (mmm) REVERT: i 14 LEU cc_start: 0.8112 (OUTLIER) cc_final: 0.7644 (mp) REVERT: k 14 LEU cc_start: 0.8395 (OUTLIER) cc_final: 0.8062 (mt) REVERT: o 142 MET cc_start: 0.7825 (mmm) cc_final: 0.7540 (mmm) REVERT: o 181 LYS cc_start: 0.8213 (ttmm) cc_final: 0.7788 (mmtm) REVERT: p 10 ILE cc_start: 0.8047 (tt) cc_final: 0.7842 (tt) REVERT: p 14 LEU cc_start: 0.8120 (OUTLIER) cc_final: 0.7657 (mp) REVERT: q 181 LYS cc_start: 0.8537 (ttmm) cc_final: 0.8189 (mmtm) REVERT: t 14 LEU cc_start: 0.8251 (OUTLIER) cc_final: 0.7842 (mp) REVERT: v 1 MET cc_start: 0.8128 (tpp) cc_final: 0.7713 (tpp) REVERT: v 142 MET cc_start: 0.8079 (mmm) cc_final: 0.7682 (mmm) REVERT: w 14 LEU cc_start: 0.8316 (OUTLIER) cc_final: 0.7547 (mp) outliers start: 301 outliers final: 241 residues processed: 1431 average time/residue: 0.8191 time to fit residues: 2011.6329 Evaluate side-chains 1425 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 254 poor density : 1171 time to evaluate : 8.025 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 LEU Chi-restraints excluded: chain A residue 18 SER Chi-restraints excluded: chain A residue 47 ASP Chi-restraints excluded: chain A residue 90 LEU Chi-restraints excluded: chain A residue 103 VAL Chi-restraints excluded: chain A residue 124 THR Chi-restraints excluded: chain A residue 125 ILE Chi-restraints excluded: chain A residue 175 VAL Chi-restraints excluded: chain B residue 18 SER Chi-restraints excluded: chain B residue 59 MET Chi-restraints excluded: chain B residue 80 SER Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain B residue 124 THR Chi-restraints excluded: chain C residue 14 LEU Chi-restraints excluded: chain D residue 47 ASP Chi-restraints excluded: chain D residue 125 ILE Chi-restraints excluded: chain D residue 137 GLN Chi-restraints excluded: chain D residue 159 LEU Chi-restraints excluded: chain E residue 18 SER Chi-restraints excluded: chain E residue 124 THR Chi-restraints excluded: chain E residue 175 VAL Chi-restraints excluded: chain F residue 13 VAL Chi-restraints excluded: chain F residue 14 LEU Chi-restraints excluded: chain F residue 103 VAL Chi-restraints excluded: chain F residue 124 THR Chi-restraints excluded: chain F residue 142 MET Chi-restraints excluded: chain F residue 149 VAL Chi-restraints excluded: chain F residue 159 LEU Chi-restraints excluded: chain F residue 160 ASP Chi-restraints excluded: chain F residue 175 VAL Chi-restraints excluded: chain G residue 90 LEU Chi-restraints excluded: chain G residue 125 ILE Chi-restraints excluded: chain H residue 18 SER Chi-restraints excluded: chain H residue 59 MET Chi-restraints excluded: chain H residue 90 LEU Chi-restraints excluded: chain H residue 103 VAL Chi-restraints excluded: chain H residue 124 THR Chi-restraints excluded: chain H residue 163 CYS Chi-restraints excluded: chain I residue 47 ASP Chi-restraints excluded: chain I residue 103 VAL Chi-restraints excluded: chain I residue 124 THR Chi-restraints excluded: chain I residue 125 ILE Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain I residue 163 CYS Chi-restraints excluded: chain J residue 90 LEU Chi-restraints excluded: chain J residue 175 VAL Chi-restraints excluded: chain K residue 47 ASP Chi-restraints excluded: chain K residue 90 LEU Chi-restraints excluded: chain K residue 124 THR Chi-restraints excluded: chain K residue 175 VAL Chi-restraints excluded: chain L residue 14 LEU Chi-restraints excluded: chain L residue 80 SER Chi-restraints excluded: chain L residue 125 ILE Chi-restraints excluded: chain L residue 149 VAL Chi-restraints excluded: chain L residue 163 CYS Chi-restraints excluded: chain M residue 47 ASP Chi-restraints excluded: chain M residue 149 VAL Chi-restraints excluded: chain N residue 14 LEU Chi-restraints excluded: chain N residue 137 GLN Chi-restraints excluded: chain N residue 163 CYS Chi-restraints excluded: chain O residue 90 LEU Chi-restraints excluded: chain O residue 137 GLN Chi-restraints excluded: chain O residue 149 VAL Chi-restraints excluded: chain P residue 80 SER Chi-restraints excluded: chain P residue 103 VAL Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 137 GLN Chi-restraints excluded: chain P residue 149 VAL Chi-restraints excluded: chain P residue 157 VAL Chi-restraints excluded: chain P residue 163 CYS Chi-restraints excluded: chain Q residue 18 SER Chi-restraints excluded: chain Q residue 59 MET Chi-restraints excluded: chain Q residue 80 SER Chi-restraints excluded: chain Q residue 124 THR Chi-restraints excluded: chain Q residue 137 GLN Chi-restraints excluded: chain Q residue 142 MET Chi-restraints excluded: chain Q residue 149 VAL Chi-restraints excluded: chain Q residue 175 VAL Chi-restraints excluded: chain Q residue 177 SER Chi-restraints excluded: chain R residue 14 LEU Chi-restraints excluded: chain R residue 47 ASP Chi-restraints excluded: chain R residue 124 THR Chi-restraints excluded: chain R residue 137 GLN Chi-restraints excluded: chain S residue 80 SER Chi-restraints excluded: chain S residue 124 THR Chi-restraints excluded: chain S residue 175 VAL Chi-restraints excluded: chain T residue 14 LEU Chi-restraints excluded: chain T residue 71 VAL Chi-restraints excluded: chain T residue 90 LEU Chi-restraints excluded: chain U residue 14 LEU Chi-restraints excluded: chain U residue 149 VAL Chi-restraints excluded: chain V residue 18 SER Chi-restraints excluded: chain V residue 59 MET Chi-restraints excluded: chain V residue 80 SER Chi-restraints excluded: chain V residue 124 THR Chi-restraints excluded: chain V residue 149 VAL Chi-restraints excluded: chain V residue 175 VAL Chi-restraints excluded: chain V residue 177 SER Chi-restraints excluded: chain W residue 14 LEU Chi-restraints excluded: chain W residue 47 ASP Chi-restraints excluded: chain W residue 124 THR Chi-restraints excluded: chain W residue 137 GLN Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 59 MET Chi-restraints excluded: chain X residue 80 SER Chi-restraints excluded: chain X residue 90 LEU Chi-restraints excluded: chain Y residue 14 LEU Chi-restraints excluded: chain Y residue 149 VAL Chi-restraints excluded: chain Z residue 80 SER Chi-restraints excluded: chain Z residue 103 VAL Chi-restraints excluded: chain Z residue 124 THR Chi-restraints excluded: chain Z residue 159 LEU Chi-restraints excluded: chain 0 residue 14 LEU Chi-restraints excluded: chain 0 residue 71 VAL Chi-restraints excluded: chain 0 residue 90 LEU Chi-restraints excluded: chain 0 residue 160 ASP Chi-restraints excluded: chain 1 residue 47 ASP Chi-restraints excluded: chain 1 residue 149 VAL Chi-restraints excluded: chain 1 residue 163 CYS Chi-restraints excluded: chain 2 residue 47 ASP Chi-restraints excluded: chain 2 residue 69 THR Chi-restraints excluded: chain 2 residue 79 GLU Chi-restraints excluded: chain 2 residue 103 VAL Chi-restraints excluded: chain 2 residue 124 THR Chi-restraints excluded: chain 2 residue 171 LEU Chi-restraints excluded: chain 4 residue 18 SER Chi-restraints excluded: chain 4 residue 59 MET Chi-restraints excluded: chain 4 residue 90 LEU Chi-restraints excluded: chain 4 residue 103 VAL Chi-restraints excluded: chain 4 residue 163 CYS Chi-restraints excluded: chain 4 residue 175 VAL Chi-restraints excluded: chain 5 residue 47 ASP Chi-restraints excluded: chain 5 residue 90 LEU Chi-restraints excluded: chain 5 residue 124 THR Chi-restraints excluded: chain 5 residue 125 ILE Chi-restraints excluded: chain 5 residue 137 GLN Chi-restraints excluded: chain 5 residue 160 ASP Chi-restraints excluded: chain 6 residue 10 ILE Chi-restraints excluded: chain 6 residue 14 LEU Chi-restraints excluded: chain 6 residue 103 VAL Chi-restraints excluded: chain 6 residue 137 GLN Chi-restraints excluded: chain 6 residue 149 VAL Chi-restraints excluded: chain 7 residue 124 THR Chi-restraints excluded: chain 8 residue 47 ASP Chi-restraints excluded: chain 8 residue 69 THR Chi-restraints excluded: chain 8 residue 78 VAL Chi-restraints excluded: chain 8 residue 137 GLN Chi-restraints excluded: chain 8 residue 163 CYS Chi-restraints excluded: chain 9 residue 90 LEU Chi-restraints excluded: chain 9 residue 124 THR Chi-restraints excluded: chain 9 residue 149 VAL Chi-restraints excluded: chain 9 residue 158 ASN Chi-restraints excluded: chain a residue 47 ASP Chi-restraints excluded: chain a residue 115 LEU Chi-restraints excluded: chain a residue 124 THR Chi-restraints excluded: chain a residue 125 ILE Chi-restraints excluded: chain a residue 149 VAL Chi-restraints excluded: chain a residue 163 CYS Chi-restraints excluded: chain b residue 13 VAL Chi-restraints excluded: chain b residue 14 LEU Chi-restraints excluded: chain b residue 103 VAL Chi-restraints excluded: chain b residue 142 MET Chi-restraints excluded: chain b residue 149 VAL Chi-restraints excluded: chain b residue 175 VAL Chi-restraints excluded: chain c residue 103 VAL Chi-restraints excluded: chain c residue 149 VAL Chi-restraints excluded: chain d residue 18 SER Chi-restraints excluded: chain d residue 175 VAL Chi-restraints excluded: chain e residue 18 SER Chi-restraints excluded: chain e residue 47 ASP Chi-restraints excluded: chain e residue 103 VAL Chi-restraints excluded: chain e residue 177 SER Chi-restraints excluded: chain f residue 14 LEU Chi-restraints excluded: chain f residue 18 SER Chi-restraints excluded: chain g residue 47 ASP Chi-restraints excluded: chain g residue 124 THR Chi-restraints excluded: chain g residue 149 VAL Chi-restraints excluded: chain g residue 163 CYS Chi-restraints excluded: chain h residue 14 LEU Chi-restraints excluded: chain h residue 124 THR Chi-restraints excluded: chain h residue 175 VAL Chi-restraints excluded: chain i residue 14 LEU Chi-restraints excluded: chain i residue 57 LYS Chi-restraints excluded: chain i residue 62 ILE Chi-restraints excluded: chain i residue 90 LEU Chi-restraints excluded: chain i residue 124 THR Chi-restraints excluded: chain j residue 10 ILE Chi-restraints excluded: chain j residue 103 VAL Chi-restraints excluded: chain j residue 137 GLN Chi-restraints excluded: chain j residue 149 VAL Chi-restraints excluded: chain k residue 14 LEU Chi-restraints excluded: chain k residue 47 ASP Chi-restraints excluded: chain k residue 124 THR Chi-restraints excluded: chain k residue 149 VAL Chi-restraints excluded: chain k residue 163 CYS Chi-restraints excluded: chain l residue 47 ASP Chi-restraints excluded: chain l residue 90 LEU Chi-restraints excluded: chain l residue 124 THR Chi-restraints excluded: chain l residue 125 ILE Chi-restraints excluded: chain l residue 137 GLN Chi-restraints excluded: chain l residue 160 ASP Chi-restraints excluded: chain m residue 47 ASP Chi-restraints excluded: chain m residue 90 LEU Chi-restraints excluded: chain m residue 124 THR Chi-restraints excluded: chain m residue 175 VAL Chi-restraints excluded: chain n residue 47 ASP Chi-restraints excluded: chain n residue 137 GLN Chi-restraints excluded: chain n residue 163 CYS Chi-restraints excluded: chain o residue 124 THR Chi-restraints excluded: chain p residue 14 LEU Chi-restraints excluded: chain p residue 57 LYS Chi-restraints excluded: chain p residue 90 LEU Chi-restraints excluded: chain p residue 171 LEU Chi-restraints excluded: chain q residue 18 SER Chi-restraints excluded: chain q residue 90 LEU Chi-restraints excluded: chain q residue 103 VAL Chi-restraints excluded: chain q residue 163 CYS Chi-restraints excluded: chain q residue 177 SER Chi-restraints excluded: chain r residue 47 ASP Chi-restraints excluded: chain r residue 79 GLU Chi-restraints excluded: chain r residue 103 VAL Chi-restraints excluded: chain r residue 124 THR Chi-restraints excluded: chain r residue 171 LEU Chi-restraints excluded: chain s residue 80 SER Chi-restraints excluded: chain s residue 103 VAL Chi-restraints excluded: chain s residue 124 THR Chi-restraints excluded: chain s residue 159 LEU Chi-restraints excluded: chain t residue 14 LEU Chi-restraints excluded: chain t residue 137 GLN Chi-restraints excluded: chain t residue 163 CYS Chi-restraints excluded: chain u residue 18 SER Chi-restraints excluded: chain u residue 47 ASP Chi-restraints excluded: chain u residue 90 LEU Chi-restraints excluded: chain u residue 103 VAL Chi-restraints excluded: chain u residue 124 THR Chi-restraints excluded: chain u residue 125 ILE Chi-restraints excluded: chain u residue 175 VAL Chi-restraints excluded: chain v residue 47 ASP Chi-restraints excluded: chain v residue 125 ILE Chi-restraints excluded: chain v residue 137 GLN Chi-restraints excluded: chain v residue 159 LEU Chi-restraints excluded: chain w residue 14 LEU Chi-restraints excluded: chain w residue 18 SER Chi-restraints excluded: chain w residue 47 ASP Chi-restraints excluded: chain w residue 79 GLU Chi-restraints excluded: chain w residue 90 LEU Chi-restraints excluded: chain x residue 69 THR Chi-restraints excluded: chain x residue 80 SER Chi-restraints excluded: chain x residue 103 VAL Chi-restraints excluded: chain x residue 124 THR Chi-restraints excluded: chain x residue 137 GLN Chi-restraints excluded: chain x residue 149 VAL Chi-restraints excluded: chain x residue 163 CYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 1119 optimal weight: 0.9990 chunk 130 optimal weight: 2.9990 chunk 661 optimal weight: 3.9990 chunk 847 optimal weight: 0.9990 chunk 656 optimal weight: 1.9990 chunk 977 optimal weight: 0.2980 chunk 648 optimal weight: 5.9990 chunk 1156 optimal weight: 4.9990 chunk 723 optimal weight: 3.9990 chunk 705 optimal weight: 4.9990 chunk 533 optimal weight: 0.3980 overall best weight: 0.9386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7743 moved from start: 0.4856 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 92880 Z= 0.185 Angle : 0.470 9.062 125280 Z= 0.239 Chirality : 0.046 0.225 14700 Planarity : 0.005 0.044 15780 Dihedral : 4.063 27.980 12300 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 7.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.48 % Favored : 98.52 % Rotamer: Outliers : 2.62 % Allowed : 16.47 % Favored : 80.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % 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: 1.21 (0.08), residues: 11940 helix: 1.99 (0.06), residues: 6240 sheet: -0.36 (0.10), residues: 2700 loop : -0.50 (0.10), residues: 3000 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP F 165 HIS 0.002 0.000 HIS M 123 PHE 0.021 0.002 PHE u 30 TYR 0.007 0.001 TYR T 105 ARG 0.007 0.000 ARG C 199 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1527 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 258 poor density : 1269 time to evaluate : 8.019 Fit side-chains REVERT: D 1 MET cc_start: 0.8114 (tpp) cc_final: 0.7420 (tpp) REVERT: D 3 GLU cc_start: 0.5797 (pm20) cc_final: 0.5500 (pm20) REVERT: D 97 PHE cc_start: 0.7615 (t80) cc_final: 0.7190 (t80) REVERT: D 142 MET cc_start: 0.7840 (mmm) cc_final: 0.7474 (mmm) REVERT: E 62 ILE cc_start: 0.8230 (mp) cc_final: 0.8001 (mt) REVERT: F 40 THR cc_start: 0.9154 (p) cc_final: 0.8810 (p) REVERT: F 167 LYS cc_start: 0.8429 (tmmt) cc_final: 0.7652 (mtmm) REVERT: H 142 MET cc_start: 0.7877 (mmm) cc_final: 0.7525 (mmm) REVERT: I 1 MET cc_start: 0.7877 (tpp) cc_final: 0.7638 (tpp) REVERT: K 142 MET cc_start: 0.7948 (mmp) cc_final: 0.7556 (mmp) REVERT: L 14 LEU cc_start: 0.8401 (OUTLIER) cc_final: 0.8007 (mt) REVERT: N 14 LEU cc_start: 0.8194 (OUTLIER) cc_final: 0.7814 (mp) REVERT: N 91 ASP cc_start: 0.7333 (t0) cc_final: 0.6938 (t0) REVERT: O 90 LEU cc_start: 0.7977 (OUTLIER) cc_final: 0.7592 (tt) REVERT: P 90 LEU cc_start: 0.8072 (OUTLIER) cc_final: 0.7839 (tt) REVERT: R 14 LEU cc_start: 0.8282 (OUTLIER) cc_final: 0.7235 (mp) REVERT: T 1 MET cc_start: 0.7805 (tpp) cc_final: 0.7509 (tpp) REVERT: U 14 LEU cc_start: 0.8077 (OUTLIER) cc_final: 0.7825 (mt) REVERT: U 142 MET cc_start: 0.7591 (mmm) cc_final: 0.7254 (mmm) REVERT: W 14 LEU cc_start: 0.8279 (OUTLIER) cc_final: 0.7853 (mt) REVERT: X 14 LEU cc_start: 0.8241 (OUTLIER) cc_final: 0.7682 (mp) REVERT: Y 1 MET cc_start: 0.8301 (tpp) cc_final: 0.7897 (tpp) REVERT: Y 142 MET cc_start: 0.7600 (mmm) cc_final: 0.7273 (mmm) REVERT: Z 142 MET cc_start: 0.7293 (mmm) cc_final: 0.6899 (mmm) REVERT: 0 1 MET cc_start: 0.7627 (tpp) cc_final: 0.7317 (tpp) REVERT: 1 167 LYS cc_start: 0.8461 (tmmt) cc_final: 0.7871 (mttp) REVERT: 3 59 MET cc_start: 0.7330 (ttm) cc_final: 0.6933 (ttm) REVERT: 4 142 MET cc_start: 0.7862 (mmm) cc_final: 0.7518 (mmm) REVERT: 7 3 GLU cc_start: 0.6385 (pm20) cc_final: 0.6118 (pm20) REVERT: 7 106 MET cc_start: 0.7330 (ttt) cc_final: 0.7092 (ttt) REVERT: 7 142 MET cc_start: 0.7693 (mmm) cc_final: 0.7341 (mmm) REVERT: 9 90 LEU cc_start: 0.7664 (OUTLIER) cc_final: 0.7409 (tt) REVERT: a 1 MET cc_start: 0.7886 (tpp) cc_final: 0.7647 (tpp) REVERT: b 167 LYS cc_start: 0.8431 (tmmt) cc_final: 0.7662 (mtmm) REVERT: d 62 ILE cc_start: 0.8184 (mp) cc_final: 0.7957 (mt) REVERT: f 14 LEU cc_start: 0.8283 (OUTLIER) cc_final: 0.7516 (mp) REVERT: i 14 LEU cc_start: 0.8073 (OUTLIER) cc_final: 0.7547 (mp) REVERT: k 14 LEU cc_start: 0.8333 (OUTLIER) cc_final: 0.8039 (mt) REVERT: o 142 MET cc_start: 0.7840 (mmm) cc_final: 0.7561 (mmm) REVERT: o 181 LYS cc_start: 0.8230 (ttmm) cc_final: 0.7821 (mmtm) REVERT: p 10 ILE cc_start: 0.7992 (tt) cc_final: 0.7789 (tt) REVERT: p 14 LEU cc_start: 0.8078 (OUTLIER) cc_final: 0.7562 (mp) REVERT: q 181 LYS cc_start: 0.8519 (ttmm) cc_final: 0.8169 (mmtm) REVERT: t 14 LEU cc_start: 0.8212 (OUTLIER) cc_final: 0.7854 (mp) REVERT: t 91 ASP cc_start: 0.7325 (t0) cc_final: 0.6944 (t0) REVERT: v 1 MET cc_start: 0.8073 (tpp) cc_final: 0.7667 (tpp) REVERT: v 142 MET cc_start: 0.8094 (mmm) cc_final: 0.7679 (mmm) REVERT: w 14 LEU cc_start: 0.8295 (OUTLIER) cc_final: 0.7462 (mp) outliers start: 258 outliers final: 219 residues processed: 1435 average time/residue: 0.8243 time to fit residues: 2030.6035 Evaluate side-chains 1451 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 234 poor density : 1217 time to evaluate : 8.068 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 LEU Chi-restraints excluded: chain A residue 18 SER Chi-restraints excluded: chain A residue 47 ASP Chi-restraints excluded: chain A residue 90 LEU Chi-restraints excluded: chain A residue 124 THR Chi-restraints excluded: chain A residue 125 ILE Chi-restraints excluded: chain A residue 175 VAL Chi-restraints excluded: chain B residue 18 SER Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain B residue 160 ASP Chi-restraints excluded: chain C residue 14 LEU Chi-restraints excluded: chain D residue 47 ASP Chi-restraints excluded: chain D residue 125 ILE Chi-restraints excluded: chain D residue 137 GLN Chi-restraints excluded: chain D residue 159 LEU Chi-restraints excluded: chain E residue 18 SER Chi-restraints excluded: chain E residue 124 THR Chi-restraints excluded: chain E residue 160 ASP Chi-restraints excluded: chain E residue 175 VAL Chi-restraints excluded: chain F residue 13 VAL Chi-restraints excluded: chain F residue 14 LEU Chi-restraints excluded: chain F residue 90 LEU Chi-restraints excluded: chain F residue 103 VAL Chi-restraints excluded: chain F residue 124 THR Chi-restraints excluded: chain F residue 142 MET Chi-restraints excluded: chain F residue 175 VAL Chi-restraints excluded: chain G residue 78 VAL Chi-restraints excluded: chain G residue 160 ASP Chi-restraints excluded: chain H residue 18 SER Chi-restraints excluded: chain H residue 59 MET Chi-restraints excluded: chain H residue 90 LEU Chi-restraints excluded: chain H residue 103 VAL Chi-restraints excluded: chain H residue 124 THR Chi-restraints excluded: chain H residue 163 CYS Chi-restraints excluded: chain I residue 13 VAL Chi-restraints excluded: chain I residue 47 ASP Chi-restraints excluded: chain I residue 124 THR Chi-restraints excluded: chain I residue 125 ILE Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain I residue 163 CYS Chi-restraints excluded: chain J residue 78 VAL Chi-restraints excluded: chain J residue 175 VAL Chi-restraints excluded: chain K residue 90 LEU Chi-restraints excluded: chain K residue 124 THR Chi-restraints excluded: chain K residue 175 VAL Chi-restraints excluded: chain L residue 14 LEU Chi-restraints excluded: chain L residue 149 VAL Chi-restraints excluded: chain L residue 163 CYS Chi-restraints excluded: chain M residue 47 ASP Chi-restraints excluded: chain N residue 14 LEU Chi-restraints excluded: chain N residue 137 GLN Chi-restraints excluded: chain N residue 163 CYS Chi-restraints excluded: chain O residue 90 LEU Chi-restraints excluded: chain O residue 124 THR Chi-restraints excluded: chain O residue 137 GLN Chi-restraints excluded: chain O residue 149 VAL Chi-restraints excluded: chain P residue 90 LEU Chi-restraints excluded: chain P residue 103 VAL Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 163 CYS Chi-restraints excluded: chain Q residue 18 SER Chi-restraints excluded: chain Q residue 59 MET Chi-restraints excluded: chain Q residue 124 THR Chi-restraints excluded: chain Q residue 137 GLN Chi-restraints excluded: chain Q residue 149 VAL Chi-restraints excluded: chain Q residue 175 VAL Chi-restraints excluded: chain R residue 14 LEU Chi-restraints excluded: chain R residue 47 ASP Chi-restraints excluded: chain R residue 124 THR Chi-restraints excluded: chain R residue 137 GLN Chi-restraints excluded: chain S residue 175 VAL Chi-restraints excluded: chain T residue 14 LEU Chi-restraints excluded: chain T residue 71 VAL Chi-restraints excluded: chain T residue 90 LEU Chi-restraints excluded: chain U residue 14 LEU Chi-restraints excluded: chain V residue 18 SER Chi-restraints excluded: chain V residue 59 MET Chi-restraints excluded: chain V residue 90 LEU Chi-restraints excluded: chain V residue 124 THR Chi-restraints excluded: chain V residue 137 GLN Chi-restraints excluded: chain V residue 142 MET Chi-restraints excluded: chain V residue 149 VAL Chi-restraints excluded: chain V residue 175 VAL Chi-restraints excluded: chain V residue 177 SER Chi-restraints excluded: chain W residue 14 LEU Chi-restraints excluded: chain W residue 47 ASP Chi-restraints excluded: chain W residue 124 THR Chi-restraints excluded: chain W residue 137 GLN Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 90 LEU Chi-restraints excluded: chain Y residue 14 LEU Chi-restraints excluded: chain Z residue 80 SER Chi-restraints excluded: chain Z residue 103 VAL Chi-restraints excluded: chain Z residue 124 THR Chi-restraints excluded: chain Z residue 159 LEU Chi-restraints excluded: chain 0 residue 14 LEU Chi-restraints excluded: chain 0 residue 71 VAL Chi-restraints excluded: chain 0 residue 90 LEU Chi-restraints excluded: chain 0 residue 160 ASP Chi-restraints excluded: chain 1 residue 47 ASP Chi-restraints excluded: chain 1 residue 149 VAL Chi-restraints excluded: chain 1 residue 163 CYS Chi-restraints excluded: chain 2 residue 79 GLU Chi-restraints excluded: chain 2 residue 103 VAL Chi-restraints excluded: chain 2 residue 124 THR Chi-restraints excluded: chain 2 residue 171 LEU Chi-restraints excluded: chain 3 residue 14 LEU Chi-restraints excluded: chain 4 residue 18 SER Chi-restraints excluded: chain 4 residue 59 MET Chi-restraints excluded: chain 4 residue 90 LEU Chi-restraints excluded: chain 4 residue 103 VAL Chi-restraints excluded: chain 4 residue 163 CYS Chi-restraints excluded: chain 4 residue 175 VAL Chi-restraints excluded: chain 5 residue 47 ASP Chi-restraints excluded: chain 5 residue 90 LEU Chi-restraints excluded: chain 5 residue 124 THR Chi-restraints excluded: chain 5 residue 137 GLN Chi-restraints excluded: chain 5 residue 160 ASP Chi-restraints excluded: chain 6 residue 10 ILE Chi-restraints excluded: chain 6 residue 14 LEU Chi-restraints excluded: chain 6 residue 80 SER Chi-restraints excluded: chain 6 residue 103 VAL Chi-restraints excluded: chain 6 residue 137 GLN Chi-restraints excluded: chain 6 residue 149 VAL Chi-restraints excluded: chain 7 residue 90 LEU Chi-restraints excluded: chain 7 residue 124 THR Chi-restraints excluded: chain 8 residue 47 ASP Chi-restraints excluded: chain 8 residue 78 VAL Chi-restraints excluded: chain 8 residue 137 GLN Chi-restraints excluded: chain 8 residue 163 CYS Chi-restraints excluded: chain 9 residue 90 LEU Chi-restraints excluded: chain 9 residue 124 THR Chi-restraints excluded: chain 9 residue 137 GLN Chi-restraints excluded: chain 9 residue 158 ASN Chi-restraints excluded: chain a residue 13 VAL Chi-restraints excluded: chain a residue 47 ASP Chi-restraints excluded: chain a residue 115 LEU Chi-restraints excluded: chain a residue 124 THR Chi-restraints excluded: chain a residue 125 ILE Chi-restraints excluded: chain a residue 149 VAL Chi-restraints excluded: chain a residue 157 VAL Chi-restraints excluded: chain a residue 163 CYS Chi-restraints excluded: chain b residue 13 VAL Chi-restraints excluded: chain b residue 14 LEU Chi-restraints excluded: chain b residue 103 VAL Chi-restraints excluded: chain b residue 142 MET Chi-restraints excluded: chain b residue 149 VAL Chi-restraints excluded: chain b residue 175 VAL Chi-restraints excluded: chain c residue 90 LEU Chi-restraints excluded: chain c residue 103 VAL Chi-restraints excluded: chain c residue 149 VAL Chi-restraints excluded: chain c residue 163 CYS Chi-restraints excluded: chain d residue 18 SER Chi-restraints excluded: chain d residue 47 ASP Chi-restraints excluded: chain d residue 124 THR Chi-restraints excluded: chain d residue 160 ASP Chi-restraints excluded: chain d residue 175 VAL Chi-restraints excluded: chain e residue 18 SER Chi-restraints excluded: chain e residue 47 ASP Chi-restraints excluded: chain e residue 103 VAL Chi-restraints excluded: chain f residue 14 LEU Chi-restraints excluded: chain f residue 18 SER Chi-restraints excluded: chain f residue 90 LEU Chi-restraints excluded: chain g residue 47 ASP Chi-restraints excluded: chain g residue 124 THR Chi-restraints excluded: chain g residue 149 VAL Chi-restraints excluded: chain g residue 163 CYS Chi-restraints excluded: chain h residue 124 THR Chi-restraints excluded: chain h residue 175 VAL Chi-restraints excluded: chain i residue 14 LEU Chi-restraints excluded: chain i residue 47 ASP Chi-restraints excluded: chain i residue 62 ILE Chi-restraints excluded: chain i residue 90 LEU Chi-restraints excluded: chain i residue 124 THR Chi-restraints excluded: chain i residue 157 VAL Chi-restraints excluded: chain j residue 10 ILE Chi-restraints excluded: chain j residue 103 VAL Chi-restraints excluded: chain j residue 137 GLN Chi-restraints excluded: chain j residue 149 VAL Chi-restraints excluded: chain k residue 14 LEU Chi-restraints excluded: chain k residue 47 ASP Chi-restraints excluded: chain k residue 124 THR Chi-restraints excluded: chain k residue 149 VAL Chi-restraints excluded: chain k residue 163 CYS Chi-restraints excluded: chain l residue 47 ASP Chi-restraints excluded: chain l residue 90 LEU Chi-restraints excluded: chain l residue 124 THR Chi-restraints excluded: chain l residue 125 ILE Chi-restraints excluded: chain l residue 137 GLN Chi-restraints excluded: chain l residue 160 ASP Chi-restraints excluded: chain m residue 90 LEU Chi-restraints excluded: chain m residue 124 THR Chi-restraints excluded: chain m residue 175 VAL Chi-restraints excluded: chain n residue 47 ASP Chi-restraints excluded: chain n residue 137 GLN Chi-restraints excluded: chain n residue 163 CYS Chi-restraints excluded: chain o residue 124 THR Chi-restraints excluded: chain p residue 14 LEU Chi-restraints excluded: chain p residue 47 ASP Chi-restraints excluded: chain p residue 90 LEU Chi-restraints excluded: chain p residue 157 VAL Chi-restraints excluded: chain q residue 18 SER Chi-restraints excluded: chain q residue 90 LEU Chi-restraints excluded: chain q residue 163 CYS Chi-restraints excluded: chain r residue 47 ASP Chi-restraints excluded: chain r residue 103 VAL Chi-restraints excluded: chain r residue 124 THR Chi-restraints excluded: chain r residue 171 LEU Chi-restraints excluded: chain s residue 80 SER Chi-restraints excluded: chain s residue 103 VAL Chi-restraints excluded: chain s residue 124 THR Chi-restraints excluded: chain s residue 159 LEU Chi-restraints excluded: chain t residue 14 LEU Chi-restraints excluded: chain t residue 137 GLN Chi-restraints excluded: chain t residue 163 CYS Chi-restraints excluded: chain u residue 14 LEU Chi-restraints excluded: chain u residue 18 SER Chi-restraints excluded: chain u residue 47 ASP Chi-restraints excluded: chain u residue 90 LEU Chi-restraints excluded: chain u residue 103 VAL Chi-restraints excluded: chain u residue 124 THR Chi-restraints excluded: chain u residue 125 ILE Chi-restraints excluded: chain u residue 175 VAL Chi-restraints excluded: chain v residue 125 ILE Chi-restraints excluded: chain v residue 137 GLN Chi-restraints excluded: chain v residue 159 LEU Chi-restraints excluded: chain w residue 14 LEU Chi-restraints excluded: chain w residue 18 SER Chi-restraints excluded: chain w residue 90 LEU Chi-restraints excluded: chain x residue 103 VAL Chi-restraints excluded: chain x residue 124 THR Chi-restraints excluded: chain x residue 137 GLN Chi-restraints excluded: chain x residue 163 CYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 715 optimal weight: 3.9990 chunk 461 optimal weight: 0.9980 chunk 690 optimal weight: 4.9990 chunk 348 optimal weight: 4.9990 chunk 227 optimal weight: 0.9990 chunk 224 optimal weight: 5.9990 chunk 735 optimal weight: 0.9990 chunk 787 optimal weight: 0.8980 chunk 571 optimal weight: 0.7980 chunk 107 optimal weight: 5.9990 chunk 909 optimal weight: 6.9990 overall best weight: 0.9384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7740 moved from start: 0.4932 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 92880 Z= 0.185 Angle : 0.466 9.073 125280 Z= 0.236 Chirality : 0.046 0.201 14700 Planarity : 0.005 0.045 15780 Dihedral : 4.010 27.574 12300 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 7.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.62 % Favored : 98.38 % Rotamer: Outliers : 2.68 % Allowed : 16.69 % Favored : 80.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % 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: 1.23 (0.08), residues: 11940 helix: 2.02 (0.06), residues: 6240 sheet: -0.42 (0.10), residues: 2700 loop : -0.44 (0.11), residues: 3000 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP 7 165 HIS 0.002 0.000 HIS B 123 PHE 0.020 0.002 PHE S 30 TYR 0.008 0.001 TYR x 105 ARG 0.007 0.001 ARG 3 199 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1542 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 264 poor density : 1278 time to evaluate : 8.037 Fit side-chains REVERT: D 1 MET cc_start: 0.8112 (tpp) cc_final: 0.7425 (tpp) REVERT: D 3 GLU cc_start: 0.5777 (pm20) cc_final: 0.5543 (pm20) REVERT: D 97 PHE cc_start: 0.7551 (t80) cc_final: 0.7207 (t80) REVERT: D 142 MET cc_start: 0.7828 (mmm) cc_final: 0.7459 (mmm) REVERT: E 3 GLU cc_start: 0.6203 (pm20) cc_final: 0.5980 (pm20) REVERT: E 62 ILE cc_start: 0.8227 (mp) cc_final: 0.7975 (mt) REVERT: F 40 THR cc_start: 0.9136 (p) cc_final: 0.8802 (p) REVERT: H 142 MET cc_start: 0.7869 (mmm) cc_final: 0.7521 (mmm) REVERT: I 1 MET cc_start: 0.8016 (tpp) cc_final: 0.7665 (tpp) REVERT: L 14 LEU cc_start: 0.8403 (OUTLIER) cc_final: 0.8002 (mt) REVERT: M 14 LEU cc_start: 0.8211 (OUTLIER) cc_final: 0.7099 (mp) REVERT: N 14 LEU cc_start: 0.8221 (OUTLIER) cc_final: 0.7742 (mp) REVERT: N 91 ASP cc_start: 0.7307 (t0) cc_final: 0.6961 (t70) REVERT: N 142 MET cc_start: 0.7784 (mmm) cc_final: 0.7543 (mmm) REVERT: O 90 LEU cc_start: 0.7882 (OUTLIER) cc_final: 0.7527 (tt) REVERT: P 90 LEU cc_start: 0.8038 (OUTLIER) cc_final: 0.7796 (tt) REVERT: P 107 PRO cc_start: 0.8182 (Cg_exo) cc_final: 0.7968 (Cg_endo) REVERT: R 14 LEU cc_start: 0.8291 (OUTLIER) cc_final: 0.7217 (mp) REVERT: T 1 MET cc_start: 0.7795 (tpp) cc_final: 0.7500 (tpp) REVERT: U 14 LEU cc_start: 0.8073 (OUTLIER) cc_final: 0.7834 (mt) REVERT: U 142 MET cc_start: 0.7589 (mmm) cc_final: 0.7263 (mmm) REVERT: W 14 LEU cc_start: 0.8353 (OUTLIER) cc_final: 0.7333 (mp) REVERT: X 14 LEU cc_start: 0.8247 (OUTLIER) cc_final: 0.7683 (mp) REVERT: Y 142 MET cc_start: 0.7598 (mmm) cc_final: 0.7278 (mmm) REVERT: Z 142 MET cc_start: 0.7431 (mmm) cc_final: 0.7173 (mmm) REVERT: 0 1 MET cc_start: 0.7626 (tpp) cc_final: 0.7340 (tpp) REVERT: 1 14 LEU cc_start: 0.8156 (OUTLIER) cc_final: 0.7063 (mp) REVERT: 1 167 LYS cc_start: 0.8461 (tmmt) cc_final: 0.7869 (mttp) REVERT: 3 59 MET cc_start: 0.7353 (ttm) cc_final: 0.7053 (ttm) REVERT: 4 142 MET cc_start: 0.7850 (mmm) cc_final: 0.7494 (mmm) REVERT: 7 3 GLU cc_start: 0.6407 (pm20) cc_final: 0.6147 (pm20) REVERT: 7 106 MET cc_start: 0.7321 (ttt) cc_final: 0.6971 (ttt) REVERT: 9 90 LEU cc_start: 0.7736 (OUTLIER) cc_final: 0.7477 (tt) REVERT: a 1 MET cc_start: 0.8022 (tpp) cc_final: 0.7641 (tpp) REVERT: d 3 GLU cc_start: 0.6450 (pm20) cc_final: 0.6204 (pm20) REVERT: d 62 ILE cc_start: 0.8209 (mp) cc_final: 0.7974 (mt) REVERT: d 142 MET cc_start: 0.7869 (tpp) cc_final: 0.7560 (mmm) REVERT: e 181 LYS cc_start: 0.8531 (ttmm) cc_final: 0.8201 (mmtm) REVERT: f 14 LEU cc_start: 0.8250 (OUTLIER) cc_final: 0.7389 (mp) REVERT: i 14 LEU cc_start: 0.8065 (OUTLIER) cc_final: 0.7525 (mp) REVERT: k 14 LEU cc_start: 0.8359 (OUTLIER) cc_final: 0.8034 (mt) REVERT: o 181 LYS cc_start: 0.8195 (ttmm) cc_final: 0.7771 (mmtm) REVERT: p 14 LEU cc_start: 0.8076 (OUTLIER) cc_final: 0.7516 (mp) REVERT: q 181 LYS cc_start: 0.8514 (ttmm) cc_final: 0.8215 (mmtm) REVERT: t 14 LEU cc_start: 0.8250 (OUTLIER) cc_final: 0.7783 (mp) REVERT: t 91 ASP cc_start: 0.7296 (t0) cc_final: 0.6952 (t0) REVERT: t 142 MET cc_start: 0.7769 (mmm) cc_final: 0.7524 (mmm) REVERT: v 1 MET cc_start: 0.8044 (tpp) cc_final: 0.7662 (tpp) REVERT: v 142 MET cc_start: 0.8090 (mmm) cc_final: 0.7680 (mmm) REVERT: w 14 LEU cc_start: 0.8281 (OUTLIER) cc_final: 0.7479 (mp) outliers start: 264 outliers final: 233 residues processed: 1451 average time/residue: 0.8259 time to fit residues: 2073.9574 Evaluate side-chains 1486 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 250 poor density : 1236 time to evaluate : 7.884 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 LEU Chi-restraints excluded: chain A residue 18 SER Chi-restraints excluded: chain A residue 47 ASP Chi-restraints excluded: chain A residue 90 LEU Chi-restraints excluded: chain A residue 103 VAL Chi-restraints excluded: chain A residue 124 THR Chi-restraints excluded: chain A residue 125 ILE Chi-restraints excluded: chain A residue 175 VAL Chi-restraints excluded: chain B residue 18 SER Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain B residue 160 ASP Chi-restraints excluded: chain C residue 14 LEU Chi-restraints excluded: chain C residue 125 ILE Chi-restraints excluded: chain D residue 47 ASP Chi-restraints excluded: chain D residue 125 ILE Chi-restraints excluded: chain D residue 137 GLN Chi-restraints excluded: chain D residue 159 LEU Chi-restraints excluded: chain E residue 18 SER Chi-restraints excluded: chain E residue 160 ASP Chi-restraints excluded: chain E residue 175 VAL Chi-restraints excluded: chain F residue 13 VAL Chi-restraints excluded: chain F residue 14 LEU Chi-restraints excluded: chain F residue 90 LEU Chi-restraints excluded: chain F residue 103 VAL Chi-restraints excluded: chain F residue 142 MET Chi-restraints excluded: chain F residue 175 VAL Chi-restraints excluded: chain G residue 78 VAL Chi-restraints excluded: chain G residue 90 LEU Chi-restraints excluded: chain G residue 125 ILE Chi-restraints excluded: chain G residue 160 ASP Chi-restraints excluded: chain H residue 18 SER Chi-restraints excluded: chain H residue 59 MET Chi-restraints excluded: chain H residue 90 LEU Chi-restraints excluded: chain H residue 103 VAL Chi-restraints excluded: chain H residue 124 THR Chi-restraints excluded: chain H residue 163 CYS Chi-restraints excluded: chain I residue 13 VAL Chi-restraints excluded: chain I residue 14 LEU Chi-restraints excluded: chain I residue 47 ASP Chi-restraints excluded: chain I residue 124 THR Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain I residue 163 CYS Chi-restraints excluded: chain J residue 78 VAL Chi-restraints excluded: chain J residue 175 VAL Chi-restraints excluded: chain K residue 47 ASP Chi-restraints excluded: chain K residue 90 LEU Chi-restraints excluded: chain K residue 175 VAL Chi-restraints excluded: chain L residue 14 LEU Chi-restraints excluded: chain L residue 90 LEU Chi-restraints excluded: chain L residue 124 THR Chi-restraints excluded: chain L residue 125 ILE Chi-restraints excluded: chain L residue 149 VAL Chi-restraints excluded: chain L residue 163 CYS Chi-restraints excluded: chain M residue 14 LEU Chi-restraints excluded: chain M residue 47 ASP Chi-restraints excluded: chain N residue 14 LEU Chi-restraints excluded: chain N residue 18 SER Chi-restraints excluded: chain N residue 137 GLN Chi-restraints excluded: chain N residue 163 CYS Chi-restraints excluded: chain O residue 90 LEU Chi-restraints excluded: chain O residue 137 GLN Chi-restraints excluded: chain O residue 149 VAL Chi-restraints excluded: chain P residue 90 LEU Chi-restraints excluded: chain P residue 103 VAL Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 163 CYS Chi-restraints excluded: chain Q residue 18 SER Chi-restraints excluded: chain Q residue 59 MET Chi-restraints excluded: chain Q residue 124 THR Chi-restraints excluded: chain Q residue 142 MET Chi-restraints excluded: chain Q residue 149 VAL Chi-restraints excluded: chain Q residue 175 VAL Chi-restraints excluded: chain Q residue 177 SER Chi-restraints excluded: chain R residue 14 LEU Chi-restraints excluded: chain R residue 47 ASP Chi-restraints excluded: chain R residue 124 THR Chi-restraints excluded: chain R residue 137 GLN Chi-restraints excluded: chain R residue 175 VAL Chi-restraints excluded: chain S residue 175 VAL Chi-restraints excluded: chain T residue 14 LEU Chi-restraints excluded: chain T residue 71 VAL Chi-restraints excluded: chain T residue 90 LEU Chi-restraints excluded: chain U residue 14 LEU Chi-restraints excluded: chain V residue 18 SER Chi-restraints excluded: chain V residue 59 MET Chi-restraints excluded: chain V residue 90 LEU Chi-restraints excluded: chain V residue 124 THR Chi-restraints excluded: chain V residue 137 GLN Chi-restraints excluded: chain V residue 142 MET Chi-restraints excluded: chain V residue 149 VAL Chi-restraints excluded: chain V residue 175 VAL Chi-restraints excluded: chain V residue 177 SER Chi-restraints excluded: chain W residue 14 LEU Chi-restraints excluded: chain W residue 47 ASP Chi-restraints excluded: chain W residue 124 THR Chi-restraints excluded: chain W residue 137 GLN Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 90 LEU Chi-restraints excluded: chain Y residue 14 LEU Chi-restraints excluded: chain Z residue 80 SER Chi-restraints excluded: chain Z residue 103 VAL Chi-restraints excluded: chain Z residue 124 THR Chi-restraints excluded: chain Z residue 159 LEU Chi-restraints excluded: chain 0 residue 14 LEU Chi-restraints excluded: chain 0 residue 71 VAL Chi-restraints excluded: chain 0 residue 90 LEU Chi-restraints excluded: chain 0 residue 160 ASP Chi-restraints excluded: chain 1 residue 14 LEU Chi-restraints excluded: chain 1 residue 47 ASP Chi-restraints excluded: chain 1 residue 149 VAL Chi-restraints excluded: chain 1 residue 163 CYS Chi-restraints excluded: chain 2 residue 47 ASP Chi-restraints excluded: chain 2 residue 79 GLU Chi-restraints excluded: chain 2 residue 103 VAL Chi-restraints excluded: chain 2 residue 124 THR Chi-restraints excluded: chain 2 residue 171 LEU Chi-restraints excluded: chain 3 residue 14 LEU Chi-restraints excluded: chain 4 residue 18 SER Chi-restraints excluded: chain 4 residue 59 MET Chi-restraints excluded: chain 4 residue 90 LEU Chi-restraints excluded: chain 4 residue 103 VAL Chi-restraints excluded: chain 4 residue 163 CYS Chi-restraints excluded: chain 4 residue 175 VAL Chi-restraints excluded: chain 5 residue 47 ASP Chi-restraints excluded: chain 5 residue 90 LEU Chi-restraints excluded: chain 5 residue 124 THR Chi-restraints excluded: chain 5 residue 137 GLN Chi-restraints excluded: chain 5 residue 160 ASP Chi-restraints excluded: chain 6 residue 10 ILE Chi-restraints excluded: chain 6 residue 14 LEU Chi-restraints excluded: chain 6 residue 103 VAL Chi-restraints excluded: chain 6 residue 137 GLN Chi-restraints excluded: chain 6 residue 149 VAL Chi-restraints excluded: chain 7 residue 90 LEU Chi-restraints excluded: chain 7 residue 124 THR Chi-restraints excluded: chain 8 residue 47 ASP Chi-restraints excluded: chain 8 residue 78 VAL Chi-restraints excluded: chain 8 residue 137 GLN Chi-restraints excluded: chain 8 residue 163 CYS Chi-restraints excluded: chain 9 residue 90 LEU Chi-restraints excluded: chain 9 residue 137 GLN Chi-restraints excluded: chain 9 residue 149 VAL Chi-restraints excluded: chain 9 residue 158 ASN Chi-restraints excluded: chain a residue 13 VAL Chi-restraints excluded: chain a residue 14 LEU Chi-restraints excluded: chain a residue 47 ASP Chi-restraints excluded: chain a residue 115 LEU Chi-restraints excluded: chain a residue 124 THR Chi-restraints excluded: chain a residue 125 ILE Chi-restraints excluded: chain a residue 149 VAL Chi-restraints excluded: chain a residue 157 VAL Chi-restraints excluded: chain a residue 163 CYS Chi-restraints excluded: chain b residue 13 VAL Chi-restraints excluded: chain b residue 14 LEU Chi-restraints excluded: chain b residue 103 VAL Chi-restraints excluded: chain b residue 124 THR Chi-restraints excluded: chain b residue 142 MET Chi-restraints excluded: chain b residue 149 VAL Chi-restraints excluded: chain b residue 175 VAL Chi-restraints excluded: chain c residue 90 LEU Chi-restraints excluded: chain c residue 103 VAL Chi-restraints excluded: chain c residue 149 VAL Chi-restraints excluded: chain c residue 163 CYS Chi-restraints excluded: chain d residue 18 SER Chi-restraints excluded: chain d residue 47 ASP Chi-restraints excluded: chain d residue 124 THR Chi-restraints excluded: chain d residue 160 ASP Chi-restraints excluded: chain d residue 175 VAL Chi-restraints excluded: chain e residue 18 SER Chi-restraints excluded: chain e residue 47 ASP Chi-restraints excluded: chain e residue 103 VAL Chi-restraints excluded: chain e residue 177 SER Chi-restraints excluded: chain f residue 14 LEU Chi-restraints excluded: chain f residue 18 SER Chi-restraints excluded: chain f residue 90 LEU Chi-restraints excluded: chain g residue 47 ASP Chi-restraints excluded: chain g residue 124 THR Chi-restraints excluded: chain g residue 149 VAL Chi-restraints excluded: chain g residue 163 CYS Chi-restraints excluded: chain h residue 124 THR Chi-restraints excluded: chain h residue 175 VAL Chi-restraints excluded: chain i residue 14 LEU Chi-restraints excluded: chain i residue 62 ILE Chi-restraints excluded: chain i residue 90 LEU Chi-restraints excluded: chain i residue 124 THR Chi-restraints excluded: chain i residue 157 VAL Chi-restraints excluded: chain j residue 10 ILE Chi-restraints excluded: chain j residue 103 VAL Chi-restraints excluded: chain j residue 137 GLN Chi-restraints excluded: chain j residue 149 VAL Chi-restraints excluded: chain k residue 14 LEU Chi-restraints excluded: chain k residue 47 ASP Chi-restraints excluded: chain k residue 124 THR Chi-restraints excluded: chain k residue 149 VAL Chi-restraints excluded: chain k residue 163 CYS Chi-restraints excluded: chain k residue 175 VAL Chi-restraints excluded: chain l residue 47 ASP Chi-restraints excluded: chain l residue 90 LEU Chi-restraints excluded: chain l residue 124 THR Chi-restraints excluded: chain l residue 125 ILE Chi-restraints excluded: chain l residue 137 GLN Chi-restraints excluded: chain l residue 160 ASP Chi-restraints excluded: chain m residue 47 ASP Chi-restraints excluded: chain m residue 90 LEU Chi-restraints excluded: chain m residue 124 THR Chi-restraints excluded: chain m residue 175 VAL Chi-restraints excluded: chain n residue 47 ASP Chi-restraints excluded: chain n residue 137 GLN Chi-restraints excluded: chain n residue 163 CYS Chi-restraints excluded: chain o residue 47 ASP Chi-restraints excluded: chain o residue 90 LEU Chi-restraints excluded: chain o residue 124 THR Chi-restraints excluded: chain p residue 14 LEU Chi-restraints excluded: chain p residue 90 LEU Chi-restraints excluded: chain p residue 157 VAL Chi-restraints excluded: chain q residue 18 SER Chi-restraints excluded: chain q residue 90 LEU Chi-restraints excluded: chain q residue 163 CYS Chi-restraints excluded: chain q residue 177 SER Chi-restraints excluded: chain r residue 47 ASP Chi-restraints excluded: chain r residue 103 VAL Chi-restraints excluded: chain r residue 124 THR Chi-restraints excluded: chain s residue 80 SER Chi-restraints excluded: chain s residue 103 VAL Chi-restraints excluded: chain s residue 124 THR Chi-restraints excluded: chain s residue 159 LEU Chi-restraints excluded: chain t residue 14 LEU Chi-restraints excluded: chain t residue 18 SER Chi-restraints excluded: chain t residue 137 GLN Chi-restraints excluded: chain t residue 163 CYS Chi-restraints excluded: chain t residue 175 VAL Chi-restraints excluded: chain u residue 14 LEU Chi-restraints excluded: chain u residue 18 SER Chi-restraints excluded: chain u residue 47 ASP Chi-restraints excluded: chain u residue 90 LEU Chi-restraints excluded: chain u residue 103 VAL Chi-restraints excluded: chain u residue 124 THR Chi-restraints excluded: chain u residue 125 ILE Chi-restraints excluded: chain u residue 175 VAL Chi-restraints excluded: chain v residue 125 ILE Chi-restraints excluded: chain v residue 137 GLN Chi-restraints excluded: chain v residue 159 LEU Chi-restraints excluded: chain w residue 14 LEU Chi-restraints excluded: chain w residue 18 SER Chi-restraints excluded: chain w residue 90 LEU Chi-restraints excluded: chain x residue 103 VAL Chi-restraints excluded: chain x residue 124 THR Chi-restraints excluded: chain x residue 137 GLN Chi-restraints excluded: chain x residue 163 CYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 1052 optimal weight: 0.6980 chunk 1108 optimal weight: 4.9990 chunk 1010 optimal weight: 0.6980 chunk 1077 optimal weight: 0.0770 chunk 1107 optimal weight: 3.9990 chunk 648 optimal weight: 2.9990 chunk 469 optimal weight: 8.9990 chunk 846 optimal weight: 8.9990 chunk 330 optimal weight: 4.9990 chunk 973 optimal weight: 3.9990 chunk 1019 optimal weight: 2.9990 overall best weight: 1.4942 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 35 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7777 moved from start: 0.4990 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 92880 Z= 0.258 Angle : 0.504 9.299 125280 Z= 0.257 Chirality : 0.047 0.187 14700 Planarity : 0.005 0.049 15780 Dihedral : 4.308 29.017 12300 Min Nonbonded Distance : 2.078 Molprobity Statistics. All-atom Clashscore : 7.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.05 % Favored : 97.95 % Rotamer: Outliers : 2.87 % Allowed : 16.85 % Favored : 80.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % 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: 0.95 (0.08), residues: 11940 helix: 1.89 (0.06), residues: 6240 sheet: -0.84 (0.12), residues: 1680 loop : -0.67 (0.09), residues: 4020 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP o 165 HIS 0.003 0.001 HIS M 123 PHE 0.024 0.002 PHE c 30 TYR 0.009 0.001 TYR T 105 ARG 0.008 0.001 ARG 3 199 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1515 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 282 poor density : 1233 time to evaluate : 8.882 Fit side-chains REVERT: D 1 MET cc_start: 0.8108 (tpp) cc_final: 0.7407 (tpp) REVERT: D 142 MET cc_start: 0.7863 (mmm) cc_final: 0.7454 (mmm) REVERT: F 40 THR cc_start: 0.9143 (p) cc_final: 0.8818 (p) REVERT: H 142 MET cc_start: 0.7902 (mmm) cc_final: 0.7503 (mmm) REVERT: I 1 MET cc_start: 0.7816 (tpp) cc_final: 0.7608 (tpp) REVERT: I 10 ILE cc_start: 0.7944 (tt) cc_final: 0.7686 (tt) REVERT: L 14 LEU cc_start: 0.8427 (OUTLIER) cc_final: 0.8099 (mt) REVERT: M 14 LEU cc_start: 0.8219 (OUTLIER) cc_final: 0.7115 (mp) REVERT: N 3 GLU cc_start: 0.5781 (pm20) cc_final: 0.5399 (pm20) REVERT: N 14 LEU cc_start: 0.8226 (OUTLIER) cc_final: 0.7796 (mp) REVERT: N 142 MET cc_start: 0.7765 (mmm) cc_final: 0.7540 (mmm) REVERT: O 90 LEU cc_start: 0.7787 (OUTLIER) cc_final: 0.7422 (tt) REVERT: P 14 LEU cc_start: 0.8419 (OUTLIER) cc_final: 0.7921 (mp) REVERT: P 90 LEU cc_start: 0.8127 (OUTLIER) cc_final: 0.7904 (tt) REVERT: P 107 PRO cc_start: 0.8199 (Cg_exo) cc_final: 0.7991 (Cg_endo) REVERT: Q 14 LEU cc_start: 0.8132 (OUTLIER) cc_final: 0.7653 (mp) REVERT: R 14 LEU cc_start: 0.8314 (OUTLIER) cc_final: 0.7334 (mp) REVERT: T 1 MET cc_start: 0.7824 (tpp) cc_final: 0.7537 (tpp) REVERT: U 142 MET cc_start: 0.7615 (mmm) cc_final: 0.7275 (mmm) REVERT: W 14 LEU cc_start: 0.8319 (OUTLIER) cc_final: 0.7328 (mp) REVERT: X 14 LEU cc_start: 0.8310 (OUTLIER) cc_final: 0.7775 (mp) REVERT: Y 142 MET cc_start: 0.7618 (mmm) cc_final: 0.7288 (mmm) REVERT: Z 142 MET cc_start: 0.7461 (mmm) cc_final: 0.7240 (mmm) REVERT: 0 1 MET cc_start: 0.7643 (tpp) cc_final: 0.7384 (tpp) REVERT: 1 167 LYS cc_start: 0.8519 (tmmt) cc_final: 0.7870 (mtmm) REVERT: 3 59 MET cc_start: 0.7363 (ttm) cc_final: 0.6972 (ttm) REVERT: 4 142 MET cc_start: 0.7886 (mmm) cc_final: 0.7473 (mmm) REVERT: 5 199 ARG cc_start: 0.7291 (mtm110) cc_final: 0.7047 (mtm110) REVERT: 7 106 MET cc_start: 0.7391 (ttt) cc_final: 0.6966 (ttt) REVERT: 8 171 LEU cc_start: 0.7803 (tp) cc_final: 0.7506 (tp) REVERT: 9 90 LEU cc_start: 0.7762 (OUTLIER) cc_final: 0.7522 (tt) REVERT: a 10 ILE cc_start: 0.8053 (tt) cc_final: 0.7810 (tt) REVERT: d 62 ILE cc_start: 0.8352 (mp) cc_final: 0.8056 (mt) REVERT: d 142 MET cc_start: 0.7830 (tpp) cc_final: 0.7615 (mmm) REVERT: f 14 LEU cc_start: 0.8238 (OUTLIER) cc_final: 0.7456 (mp) REVERT: i 10 ILE cc_start: 0.8060 (tt) cc_final: 0.7859 (tt) REVERT: i 14 LEU cc_start: 0.8101 (OUTLIER) cc_final: 0.7651 (mp) REVERT: k 14 LEU cc_start: 0.8379 (OUTLIER) cc_final: 0.8081 (mt) REVERT: l 199 ARG cc_start: 0.7295 (mtm110) cc_final: 0.7046 (mtm110) REVERT: n 171 LEU cc_start: 0.7795 (tp) cc_final: 0.7490 (tp) REVERT: p 10 ILE cc_start: 0.8046 (tt) cc_final: 0.7832 (tt) REVERT: p 14 LEU cc_start: 0.8109 (OUTLIER) cc_final: 0.7560 (mp) REVERT: t 14 LEU cc_start: 0.8246 (OUTLIER) cc_final: 0.7825 (mp) REVERT: v 1 MET cc_start: 0.8042 (tpp) cc_final: 0.7627 (tpp) REVERT: v 97 PHE cc_start: 0.7623 (t80) cc_final: 0.7294 (t80) REVERT: v 142 MET cc_start: 0.8054 (mmm) cc_final: 0.7620 (mmm) REVERT: w 14 LEU cc_start: 0.8252 (OUTLIER) cc_final: 0.7414 (mp) REVERT: x 14 LEU cc_start: 0.8407 (OUTLIER) cc_final: 0.7910 (mp) outliers start: 282 outliers final: 240 residues processed: 1428 average time/residue: 0.8311 time to fit residues: 2039.9485 Evaluate side-chains 1462 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 258 poor density : 1204 time to evaluate : 8.013 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 SER Chi-restraints excluded: chain A residue 47 ASP Chi-restraints excluded: chain A residue 90 LEU Chi-restraints excluded: chain A residue 103 VAL Chi-restraints excluded: chain A residue 124 THR Chi-restraints excluded: chain A residue 125 ILE Chi-restraints excluded: chain A residue 175 VAL Chi-restraints excluded: chain B residue 18 SER Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain B residue 124 THR Chi-restraints excluded: chain B residue 160 ASP Chi-restraints excluded: chain C residue 14 LEU Chi-restraints excluded: chain C residue 125 ILE Chi-restraints excluded: chain D residue 47 ASP Chi-restraints excluded: chain D residue 125 ILE Chi-restraints excluded: chain D residue 137 GLN Chi-restraints excluded: chain D residue 159 LEU Chi-restraints excluded: chain E residue 18 SER Chi-restraints excluded: chain E residue 124 THR Chi-restraints excluded: chain E residue 160 ASP Chi-restraints excluded: chain E residue 175 VAL Chi-restraints excluded: chain F residue 13 VAL Chi-restraints excluded: chain F residue 14 LEU Chi-restraints excluded: chain F residue 56 LEU Chi-restraints excluded: chain F residue 103 VAL Chi-restraints excluded: chain F residue 124 THR Chi-restraints excluded: chain F residue 142 MET Chi-restraints excluded: chain F residue 149 VAL Chi-restraints excluded: chain F residue 175 VAL Chi-restraints excluded: chain G residue 78 VAL Chi-restraints excluded: chain G residue 90 LEU Chi-restraints excluded: chain G residue 125 ILE Chi-restraints excluded: chain G residue 160 ASP Chi-restraints excluded: chain H residue 18 SER Chi-restraints excluded: chain H residue 59 MET Chi-restraints excluded: chain H residue 103 VAL Chi-restraints excluded: chain H residue 124 THR Chi-restraints excluded: chain H residue 163 CYS Chi-restraints excluded: chain I residue 14 LEU Chi-restraints excluded: chain I residue 47 ASP Chi-restraints excluded: chain I residue 124 THR Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain I residue 163 CYS Chi-restraints excluded: chain J residue 78 VAL Chi-restraints excluded: chain J residue 160 ASP Chi-restraints excluded: chain J residue 175 VAL Chi-restraints excluded: chain K residue 47 ASP Chi-restraints excluded: chain K residue 90 LEU Chi-restraints excluded: chain K residue 175 VAL Chi-restraints excluded: chain L residue 14 LEU Chi-restraints excluded: chain L residue 90 LEU Chi-restraints excluded: chain L residue 124 THR Chi-restraints excluded: chain L residue 125 ILE Chi-restraints excluded: chain L residue 149 VAL Chi-restraints excluded: chain L residue 163 CYS Chi-restraints excluded: chain M residue 14 LEU Chi-restraints excluded: chain M residue 47 ASP Chi-restraints excluded: chain M residue 149 VAL Chi-restraints excluded: chain N residue 14 LEU Chi-restraints excluded: chain N residue 18 SER Chi-restraints excluded: chain N residue 163 CYS Chi-restraints excluded: chain N residue 175 VAL Chi-restraints excluded: chain O residue 80 SER Chi-restraints excluded: chain O residue 90 LEU Chi-restraints excluded: chain O residue 149 VAL Chi-restraints excluded: chain P residue 14 LEU Chi-restraints excluded: chain P residue 80 SER Chi-restraints excluded: chain P residue 90 LEU Chi-restraints excluded: chain P residue 103 VAL Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 137 GLN Chi-restraints excluded: chain P residue 149 VAL Chi-restraints excluded: chain P residue 163 CYS Chi-restraints excluded: chain Q residue 14 LEU Chi-restraints excluded: chain Q residue 18 SER Chi-restraints excluded: chain Q residue 124 THR Chi-restraints excluded: chain Q residue 142 MET Chi-restraints excluded: chain Q residue 149 VAL Chi-restraints excluded: chain Q residue 175 VAL Chi-restraints excluded: chain Q residue 177 SER Chi-restraints excluded: chain R residue 14 LEU Chi-restraints excluded: chain R residue 47 ASP Chi-restraints excluded: chain R residue 124 THR Chi-restraints excluded: chain R residue 137 GLN Chi-restraints excluded: chain R residue 175 VAL Chi-restraints excluded: chain S residue 175 VAL Chi-restraints excluded: chain T residue 14 LEU Chi-restraints excluded: chain T residue 71 VAL Chi-restraints excluded: chain T residue 90 LEU Chi-restraints excluded: chain U residue 14 LEU Chi-restraints excluded: chain U residue 54 SER Chi-restraints excluded: chain U residue 175 VAL Chi-restraints excluded: chain V residue 18 SER Chi-restraints excluded: chain V residue 59 MET Chi-restraints excluded: chain V residue 90 LEU Chi-restraints excluded: chain V residue 124 THR Chi-restraints excluded: chain V residue 142 MET Chi-restraints excluded: chain V residue 149 VAL Chi-restraints excluded: chain V residue 175 VAL Chi-restraints excluded: chain V residue 177 SER Chi-restraints excluded: chain W residue 14 LEU Chi-restraints excluded: chain W residue 47 ASP Chi-restraints excluded: chain W residue 124 THR Chi-restraints excluded: chain W residue 137 GLN Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 90 LEU Chi-restraints excluded: chain Y residue 14 LEU Chi-restraints excluded: chain Y residue 54 SER Chi-restraints excluded: chain Z residue 80 SER Chi-restraints excluded: chain Z residue 103 VAL Chi-restraints excluded: chain Z residue 124 THR Chi-restraints excluded: chain Z residue 159 LEU Chi-restraints excluded: chain 0 residue 14 LEU Chi-restraints excluded: chain 0 residue 71 VAL Chi-restraints excluded: chain 0 residue 90 LEU Chi-restraints excluded: chain 1 residue 47 ASP Chi-restraints excluded: chain 1 residue 149 VAL Chi-restraints excluded: chain 1 residue 163 CYS Chi-restraints excluded: chain 1 residue 175 VAL Chi-restraints excluded: chain 2 residue 47 ASP Chi-restraints excluded: chain 2 residue 79 GLU Chi-restraints excluded: chain 2 residue 103 VAL Chi-restraints excluded: chain 2 residue 124 THR Chi-restraints excluded: chain 2 residue 171 LEU Chi-restraints excluded: chain 3 residue 14 LEU Chi-restraints excluded: chain 4 residue 18 SER Chi-restraints excluded: chain 4 residue 59 MET Chi-restraints excluded: chain 4 residue 90 LEU Chi-restraints excluded: chain 4 residue 103 VAL Chi-restraints excluded: chain 4 residue 124 THR Chi-restraints excluded: chain 4 residue 163 CYS Chi-restraints excluded: chain 4 residue 175 VAL Chi-restraints excluded: chain 5 residue 47 ASP Chi-restraints excluded: chain 5 residue 90 LEU Chi-restraints excluded: chain 5 residue 124 THR Chi-restraints excluded: chain 5 residue 137 GLN Chi-restraints excluded: chain 5 residue 160 ASP Chi-restraints excluded: chain 6 residue 10 ILE Chi-restraints excluded: chain 6 residue 14 LEU Chi-restraints excluded: chain 6 residue 80 SER Chi-restraints excluded: chain 6 residue 103 VAL Chi-restraints excluded: chain 6 residue 137 GLN Chi-restraints excluded: chain 7 residue 124 THR Chi-restraints excluded: chain 8 residue 47 ASP Chi-restraints excluded: chain 8 residue 78 VAL Chi-restraints excluded: chain 8 residue 137 GLN Chi-restraints excluded: chain 8 residue 163 CYS Chi-restraints excluded: chain 9 residue 80 SER Chi-restraints excluded: chain 9 residue 90 LEU Chi-restraints excluded: chain 9 residue 124 THR Chi-restraints excluded: chain 9 residue 137 GLN Chi-restraints excluded: chain 9 residue 149 VAL Chi-restraints excluded: chain 9 residue 158 ASN Chi-restraints excluded: chain a residue 13 VAL Chi-restraints excluded: chain a residue 14 LEU Chi-restraints excluded: chain a residue 47 ASP Chi-restraints excluded: chain a residue 115 LEU Chi-restraints excluded: chain a residue 124 THR Chi-restraints excluded: chain a residue 125 ILE Chi-restraints excluded: chain a residue 149 VAL Chi-restraints excluded: chain a residue 157 VAL Chi-restraints excluded: chain a residue 163 CYS Chi-restraints excluded: chain b residue 13 VAL Chi-restraints excluded: chain b residue 14 LEU Chi-restraints excluded: chain b residue 103 VAL Chi-restraints excluded: chain b residue 124 THR Chi-restraints excluded: chain b residue 142 MET Chi-restraints excluded: chain b residue 175 VAL Chi-restraints excluded: chain c residue 103 VAL Chi-restraints excluded: chain c residue 124 THR Chi-restraints excluded: chain c residue 149 VAL Chi-restraints excluded: chain c residue 163 CYS Chi-restraints excluded: chain d residue 18 SER Chi-restraints excluded: chain d residue 124 THR Chi-restraints excluded: chain d residue 160 ASP Chi-restraints excluded: chain d residue 175 VAL Chi-restraints excluded: chain e residue 18 SER Chi-restraints excluded: chain e residue 47 ASP Chi-restraints excluded: chain e residue 103 VAL Chi-restraints excluded: chain e residue 177 SER Chi-restraints excluded: chain f residue 14 LEU Chi-restraints excluded: chain f residue 18 SER Chi-restraints excluded: chain g residue 47 ASP Chi-restraints excluded: chain g residue 124 THR Chi-restraints excluded: chain g residue 149 VAL Chi-restraints excluded: chain g residue 163 CYS Chi-restraints excluded: chain h residue 124 THR Chi-restraints excluded: chain h residue 175 VAL Chi-restraints excluded: chain i residue 14 LEU Chi-restraints excluded: chain i residue 47 ASP Chi-restraints excluded: chain i residue 62 ILE Chi-restraints excluded: chain i residue 90 LEU Chi-restraints excluded: chain i residue 124 THR Chi-restraints excluded: chain i residue 157 VAL Chi-restraints excluded: chain i residue 163 CYS Chi-restraints excluded: chain j residue 10 ILE Chi-restraints excluded: chain j residue 103 VAL Chi-restraints excluded: chain j residue 137 GLN Chi-restraints excluded: chain j residue 149 VAL Chi-restraints excluded: chain k residue 14 LEU Chi-restraints excluded: chain k residue 47 ASP Chi-restraints excluded: chain k residue 124 THR Chi-restraints excluded: chain k residue 149 VAL Chi-restraints excluded: chain k residue 163 CYS Chi-restraints excluded: chain k residue 175 VAL Chi-restraints excluded: chain l residue 47 ASP Chi-restraints excluded: chain l residue 90 LEU Chi-restraints excluded: chain l residue 124 THR Chi-restraints excluded: chain l residue 125 ILE Chi-restraints excluded: chain l residue 137 GLN Chi-restraints excluded: chain l residue 160 ASP Chi-restraints excluded: chain m residue 47 ASP Chi-restraints excluded: chain m residue 90 LEU Chi-restraints excluded: chain m residue 124 THR Chi-restraints excluded: chain m residue 175 VAL Chi-restraints excluded: chain n residue 47 ASP Chi-restraints excluded: chain n residue 137 GLN Chi-restraints excluded: chain n residue 163 CYS Chi-restraints excluded: chain o residue 124 THR Chi-restraints excluded: chain p residue 14 LEU Chi-restraints excluded: chain p residue 47 ASP Chi-restraints excluded: chain p residue 90 LEU Chi-restraints excluded: chain p residue 157 VAL Chi-restraints excluded: chain q residue 18 SER Chi-restraints excluded: chain q residue 163 CYS Chi-restraints excluded: chain q residue 177 SER Chi-restraints excluded: chain r residue 103 VAL Chi-restraints excluded: chain r residue 124 THR Chi-restraints excluded: chain r residue 171 LEU Chi-restraints excluded: chain s residue 80 SER Chi-restraints excluded: chain s residue 103 VAL Chi-restraints excluded: chain s residue 124 THR Chi-restraints excluded: chain s residue 142 MET Chi-restraints excluded: chain s residue 159 LEU Chi-restraints excluded: chain t residue 14 LEU Chi-restraints excluded: chain t residue 18 SER Chi-restraints excluded: chain t residue 163 CYS Chi-restraints excluded: chain u residue 14 LEU Chi-restraints excluded: chain u residue 18 SER Chi-restraints excluded: chain u residue 47 ASP Chi-restraints excluded: chain u residue 90 LEU Chi-restraints excluded: chain u residue 103 VAL Chi-restraints excluded: chain u residue 124 THR Chi-restraints excluded: chain u residue 125 ILE Chi-restraints excluded: chain u residue 175 VAL Chi-restraints excluded: chain v residue 125 ILE Chi-restraints excluded: chain v residue 137 GLN Chi-restraints excluded: chain v residue 159 LEU Chi-restraints excluded: chain w residue 14 LEU Chi-restraints excluded: chain w residue 18 SER Chi-restraints excluded: chain w residue 47 ASP Chi-restraints excluded: chain x residue 14 LEU Chi-restraints excluded: chain x residue 103 VAL Chi-restraints excluded: chain x residue 124 THR Chi-restraints excluded: chain x residue 137 GLN Chi-restraints excluded: chain x residue 149 VAL Chi-restraints excluded: chain x residue 163 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 1074 optimal weight: 5.9990 chunk 707 optimal weight: 0.8980 chunk 1139 optimal weight: 0.9980 chunk 695 optimal weight: 2.9990 chunk 540 optimal weight: 6.9990 chunk 792 optimal weight: 2.9990 chunk 1195 optimal weight: 0.9990 chunk 1100 optimal weight: 5.9990 chunk 951 optimal weight: 0.8980 chunk 98 optimal weight: 0.9990 chunk 735 optimal weight: 1.9990 overall best weight: 0.9584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7744 moved from start: 0.5036 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 92880 Z= 0.191 Angle : 0.475 9.354 125280 Z= 0.240 Chirality : 0.046 0.164 14700 Planarity : 0.005 0.043 15780 Dihedral : 4.064 27.853 12300 Min Nonbonded Distance : 2.105 Molprobity Statistics. All-atom Clashscore : 7.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.53 % Favored : 98.47 % Rotamer: Outliers : 2.57 % Allowed : 17.34 % Favored : 80.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % 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: 1.14 (0.08), residues: 11940 helix: 1.99 (0.06), residues: 6240 sheet: -0.56 (0.10), residues: 2700 loop : -0.50 (0.10), residues: 3000 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP 7 165 HIS 0.002 0.000 HIS t 8 PHE 0.023 0.002 PHE c 30 TYR 0.011 0.001 TYR T 105 ARG 0.008 0.001 ARG a 199 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1510 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 253 poor density : 1257 time to evaluate : 8.136 Fit side-chains REVERT: D 1 MET cc_start: 0.8047 (tpp) cc_final: 0.7350 (tpp) REVERT: D 3 GLU cc_start: 0.5945 (pm20) cc_final: 0.5641 (pm20) REVERT: D 97 PHE cc_start: 0.7528 (t80) cc_final: 0.7012 (t80) REVERT: D 142 MET cc_start: 0.7832 (mmm) cc_final: 0.7441 (mmm) REVERT: E 62 ILE cc_start: 0.8329 (mp) cc_final: 0.8072 (mt) REVERT: E 149 VAL cc_start: 0.8296 (t) cc_final: 0.8020 (m) REVERT: F 40 THR cc_start: 0.9123 (p) cc_final: 0.8792 (p) REVERT: G 14 LEU cc_start: 0.8439 (OUTLIER) cc_final: 0.8041 (mp) REVERT: I 1 MET cc_start: 0.7776 (tpp) cc_final: 0.7468 (tpp) REVERT: L 14 LEU cc_start: 0.8387 (OUTLIER) cc_final: 0.7988 (mt) REVERT: M 14 LEU cc_start: 0.8254 (OUTLIER) cc_final: 0.7172 (mp) REVERT: N 14 LEU cc_start: 0.8200 (OUTLIER) cc_final: 0.7779 (mp) REVERT: N 91 ASP cc_start: 0.7315 (t0) cc_final: 0.6942 (t0) REVERT: O 90 LEU cc_start: 0.7760 (OUTLIER) cc_final: 0.7379 (tt) REVERT: P 14 LEU cc_start: 0.8401 (OUTLIER) cc_final: 0.7883 (mp) REVERT: Q 14 LEU cc_start: 0.8143 (OUTLIER) cc_final: 0.7689 (mp) REVERT: R 14 LEU cc_start: 0.8388 (OUTLIER) cc_final: 0.7432 (mp) REVERT: T 1 MET cc_start: 0.7779 (tpp) cc_final: 0.7514 (tpp) REVERT: U 14 LEU cc_start: 0.8079 (OUTLIER) cc_final: 0.7853 (mt) REVERT: U 110 MET cc_start: 0.8138 (ttt) cc_final: 0.7771 (ttt) REVERT: U 142 MET cc_start: 0.7608 (mmm) cc_final: 0.7260 (mmm) REVERT: W 4 LEU cc_start: 0.7146 (mt) cc_final: 0.6920 (mt) REVERT: W 14 LEU cc_start: 0.8408 (OUTLIER) cc_final: 0.7475 (mp) REVERT: X 14 LEU cc_start: 0.8243 (OUTLIER) cc_final: 0.7600 (mp) REVERT: Y 110 MET cc_start: 0.8140 (ttt) cc_final: 0.7849 (ttt) REVERT: Y 142 MET cc_start: 0.7609 (mmm) cc_final: 0.7278 (mmm) REVERT: Z 142 MET cc_start: 0.7387 (mmm) cc_final: 0.7143 (mmm) REVERT: 0 1 MET cc_start: 0.7612 (tpp) cc_final: 0.7342 (tpp) REVERT: 1 14 LEU cc_start: 0.8307 (OUTLIER) cc_final: 0.7177 (mp) REVERT: 1 167 LYS cc_start: 0.8497 (tmmt) cc_final: 0.7854 (mtmm) REVERT: 3 59 MET cc_start: 0.7398 (ttm) cc_final: 0.7111 (ttm) REVERT: 4 142 MET cc_start: 0.7850 (mmm) cc_final: 0.7473 (mmm) REVERT: 9 90 LEU cc_start: 0.7684 (OUTLIER) cc_final: 0.7435 (tt) REVERT: d 62 ILE cc_start: 0.8335 (mp) cc_final: 0.8065 (mt) REVERT: d 142 MET cc_start: 0.7843 (tpp) cc_final: 0.7610 (mmm) REVERT: f 14 LEU cc_start: 0.8250 (OUTLIER) cc_final: 0.7392 (mp) REVERT: i 10 ILE cc_start: 0.7973 (tt) cc_final: 0.7772 (tt) REVERT: i 14 LEU cc_start: 0.8052 (OUTLIER) cc_final: 0.7534 (mp) REVERT: k 14 LEU cc_start: 0.8333 (OUTLIER) cc_final: 0.8051 (mt) REVERT: o 38 GLU cc_start: 0.6470 (tt0) cc_final: 0.6129 (tt0) REVERT: o 142 MET cc_start: 0.7849 (mmm) cc_final: 0.7591 (mmm) REVERT: p 10 ILE cc_start: 0.7998 (tt) cc_final: 0.7795 (tt) REVERT: p 14 LEU cc_start: 0.8068 (OUTLIER) cc_final: 0.7552 (mp) REVERT: q 181 LYS cc_start: 0.8527 (ttmm) cc_final: 0.8214 (mmtm) REVERT: t 14 LEU cc_start: 0.8220 (OUTLIER) cc_final: 0.7813 (mp) REVERT: t 91 ASP cc_start: 0.7301 (t0) cc_final: 0.6936 (t0) REVERT: v 1 MET cc_start: 0.8016 (tpp) cc_final: 0.7606 (tpp) REVERT: v 142 MET cc_start: 0.8220 (mmm) cc_final: 0.7753 (mmm) REVERT: w 14 LEU cc_start: 0.8253 (OUTLIER) cc_final: 0.7420 (mp) outliers start: 253 outliers final: 229 residues processed: 1433 average time/residue: 0.8217 time to fit residues: 2027.4201 Evaluate side-chains 1477 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 248 poor density : 1229 time to evaluate : 8.011 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 LEU Chi-restraints excluded: chain A residue 18 SER Chi-restraints excluded: chain A residue 47 ASP Chi-restraints excluded: chain A residue 90 LEU Chi-restraints excluded: chain A residue 124 THR Chi-restraints excluded: chain A residue 125 ILE Chi-restraints excluded: chain A residue 175 VAL Chi-restraints excluded: chain B residue 18 SER Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain B residue 124 THR Chi-restraints excluded: chain B residue 160 ASP Chi-restraints excluded: chain C residue 14 LEU Chi-restraints excluded: chain D residue 125 ILE Chi-restraints excluded: chain D residue 137 GLN Chi-restraints excluded: chain D residue 159 LEU Chi-restraints excluded: chain E residue 18 SER Chi-restraints excluded: chain E residue 124 THR Chi-restraints excluded: chain E residue 160 ASP Chi-restraints excluded: chain F residue 13 VAL Chi-restraints excluded: chain F residue 14 LEU Chi-restraints excluded: chain F residue 103 VAL Chi-restraints excluded: chain F residue 124 THR Chi-restraints excluded: chain F residue 142 MET Chi-restraints excluded: chain F residue 149 VAL Chi-restraints excluded: chain F residue 175 VAL Chi-restraints excluded: chain G residue 14 LEU Chi-restraints excluded: chain G residue 78 VAL Chi-restraints excluded: chain G residue 160 ASP Chi-restraints excluded: chain H residue 18 SER Chi-restraints excluded: chain H residue 59 MET Chi-restraints excluded: chain H residue 103 VAL Chi-restraints excluded: chain H residue 124 THR Chi-restraints excluded: chain H residue 163 CYS Chi-restraints excluded: chain I residue 14 LEU Chi-restraints excluded: chain I residue 47 ASP Chi-restraints excluded: chain I residue 124 THR Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain I residue 163 CYS Chi-restraints excluded: chain J residue 78 VAL Chi-restraints excluded: chain J residue 160 ASP Chi-restraints excluded: chain J residue 175 VAL Chi-restraints excluded: chain K residue 47 ASP Chi-restraints excluded: chain K residue 90 LEU Chi-restraints excluded: chain K residue 175 VAL Chi-restraints excluded: chain L residue 14 LEU Chi-restraints excluded: chain L residue 90 LEU Chi-restraints excluded: chain L residue 124 THR Chi-restraints excluded: chain L residue 149 VAL Chi-restraints excluded: chain L residue 163 CYS Chi-restraints excluded: chain M residue 14 LEU Chi-restraints excluded: chain M residue 47 ASP Chi-restraints excluded: chain M residue 149 VAL Chi-restraints excluded: chain M residue 175 VAL Chi-restraints excluded: chain N residue 14 LEU Chi-restraints excluded: chain N residue 18 SER Chi-restraints excluded: chain N residue 163 CYS Chi-restraints excluded: chain N residue 175 VAL Chi-restraints excluded: chain O residue 90 LEU Chi-restraints excluded: chain O residue 149 VAL Chi-restraints excluded: chain P residue 14 LEU Chi-restraints excluded: chain P residue 103 VAL Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 149 VAL Chi-restraints excluded: chain P residue 163 CYS Chi-restraints excluded: chain Q residue 14 LEU Chi-restraints excluded: chain Q residue 18 SER Chi-restraints excluded: chain Q residue 124 THR Chi-restraints excluded: chain Q residue 142 MET Chi-restraints excluded: chain Q residue 149 VAL Chi-restraints excluded: chain Q residue 175 VAL Chi-restraints excluded: chain Q residue 177 SER Chi-restraints excluded: chain R residue 14 LEU Chi-restraints excluded: chain R residue 47 ASP Chi-restraints excluded: chain R residue 124 THR Chi-restraints excluded: chain R residue 137 GLN Chi-restraints excluded: chain R residue 175 VAL Chi-restraints excluded: chain S residue 175 VAL Chi-restraints excluded: chain T residue 14 LEU Chi-restraints excluded: chain T residue 71 VAL Chi-restraints excluded: chain T residue 90 LEU Chi-restraints excluded: chain U residue 14 LEU Chi-restraints excluded: chain U residue 175 VAL Chi-restraints excluded: chain V residue 18 SER Chi-restraints excluded: chain V residue 90 LEU Chi-restraints excluded: chain V residue 124 THR Chi-restraints excluded: chain V residue 142 MET Chi-restraints excluded: chain V residue 149 VAL Chi-restraints excluded: chain V residue 175 VAL Chi-restraints excluded: chain V residue 177 SER Chi-restraints excluded: chain W residue 14 LEU Chi-restraints excluded: chain W residue 47 ASP Chi-restraints excluded: chain W residue 124 THR Chi-restraints excluded: chain W residue 137 GLN Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 90 LEU Chi-restraints excluded: chain X residue 124 THR Chi-restraints excluded: chain Y residue 14 LEU Chi-restraints excluded: chain Y residue 175 VAL Chi-restraints excluded: chain Z residue 80 SER Chi-restraints excluded: chain Z residue 103 VAL Chi-restraints excluded: chain Z residue 124 THR Chi-restraints excluded: chain Z residue 159 LEU Chi-restraints excluded: chain 0 residue 14 LEU Chi-restraints excluded: chain 0 residue 71 VAL Chi-restraints excluded: chain 0 residue 90 LEU Chi-restraints excluded: chain 1 residue 14 LEU Chi-restraints excluded: chain 1 residue 47 ASP Chi-restraints excluded: chain 1 residue 149 VAL Chi-restraints excluded: chain 1 residue 163 CYS Chi-restraints excluded: chain 1 residue 175 VAL Chi-restraints excluded: chain 2 residue 79 GLU Chi-restraints excluded: chain 2 residue 103 VAL Chi-restraints excluded: chain 2 residue 124 THR Chi-restraints excluded: chain 2 residue 171 LEU Chi-restraints excluded: chain 3 residue 14 LEU Chi-restraints excluded: chain 3 residue 38 GLU Chi-restraints excluded: chain 4 residue 18 SER Chi-restraints excluded: chain 4 residue 59 MET Chi-restraints excluded: chain 4 residue 90 LEU Chi-restraints excluded: chain 4 residue 103 VAL Chi-restraints excluded: chain 4 residue 124 THR Chi-restraints excluded: chain 4 residue 163 CYS Chi-restraints excluded: chain 4 residue 175 VAL Chi-restraints excluded: chain 5 residue 47 ASP Chi-restraints excluded: chain 5 residue 90 LEU Chi-restraints excluded: chain 5 residue 124 THR Chi-restraints excluded: chain 5 residue 125 ILE Chi-restraints excluded: chain 5 residue 137 GLN Chi-restraints excluded: chain 5 residue 160 ASP Chi-restraints excluded: chain 6 residue 10 ILE Chi-restraints excluded: chain 6 residue 14 LEU Chi-restraints excluded: chain 6 residue 80 SER Chi-restraints excluded: chain 6 residue 103 VAL Chi-restraints excluded: chain 6 residue 137 GLN Chi-restraints excluded: chain 7 residue 124 THR Chi-restraints excluded: chain 8 residue 47 ASP Chi-restraints excluded: chain 8 residue 78 VAL Chi-restraints excluded: chain 8 residue 137 GLN Chi-restraints excluded: chain 8 residue 163 CYS Chi-restraints excluded: chain 9 residue 80 SER Chi-restraints excluded: chain 9 residue 90 LEU Chi-restraints excluded: chain 9 residue 103 VAL Chi-restraints excluded: chain 9 residue 124 THR Chi-restraints excluded: chain 9 residue 137 GLN Chi-restraints excluded: chain 9 residue 149 VAL Chi-restraints excluded: chain 9 residue 158 ASN Chi-restraints excluded: chain a residue 13 VAL Chi-restraints excluded: chain a residue 14 LEU Chi-restraints excluded: chain a residue 47 ASP Chi-restraints excluded: chain a residue 115 LEU Chi-restraints excluded: chain a residue 124 THR Chi-restraints excluded: chain a residue 149 VAL Chi-restraints excluded: chain a residue 157 VAL Chi-restraints excluded: chain a residue 163 CYS Chi-restraints excluded: chain a residue 175 VAL Chi-restraints excluded: chain b residue 13 VAL Chi-restraints excluded: chain b residue 14 LEU Chi-restraints excluded: chain b residue 103 VAL Chi-restraints excluded: chain b residue 124 THR Chi-restraints excluded: chain b residue 142 MET Chi-restraints excluded: chain b residue 175 VAL Chi-restraints excluded: chain c residue 103 VAL Chi-restraints excluded: chain c residue 124 THR Chi-restraints excluded: chain c residue 149 VAL Chi-restraints excluded: chain c residue 163 CYS Chi-restraints excluded: chain d residue 18 SER Chi-restraints excluded: chain d residue 124 THR Chi-restraints excluded: chain d residue 160 ASP Chi-restraints excluded: chain e residue 18 SER Chi-restraints excluded: chain e residue 47 ASP Chi-restraints excluded: chain e residue 103 VAL Chi-restraints excluded: chain e residue 177 SER Chi-restraints excluded: chain f residue 14 LEU Chi-restraints excluded: chain f residue 18 SER Chi-restraints excluded: chain g residue 47 ASP Chi-restraints excluded: chain g residue 124 THR Chi-restraints excluded: chain g residue 149 VAL Chi-restraints excluded: chain g residue 163 CYS Chi-restraints excluded: chain h residue 124 THR Chi-restraints excluded: chain h residue 175 VAL Chi-restraints excluded: chain i residue 14 LEU Chi-restraints excluded: chain i residue 47 ASP Chi-restraints excluded: chain i residue 62 ILE Chi-restraints excluded: chain i residue 90 LEU Chi-restraints excluded: chain i residue 124 THR Chi-restraints excluded: chain i residue 157 VAL Chi-restraints excluded: chain i residue 163 CYS Chi-restraints excluded: chain j residue 10 ILE Chi-restraints excluded: chain j residue 103 VAL Chi-restraints excluded: chain j residue 137 GLN Chi-restraints excluded: chain j residue 149 VAL Chi-restraints excluded: chain k residue 14 LEU Chi-restraints excluded: chain k residue 47 ASP Chi-restraints excluded: chain k residue 124 THR Chi-restraints excluded: chain k residue 149 VAL Chi-restraints excluded: chain k residue 163 CYS Chi-restraints excluded: chain k residue 175 VAL Chi-restraints excluded: chain l residue 47 ASP Chi-restraints excluded: chain l residue 90 LEU Chi-restraints excluded: chain l residue 124 THR Chi-restraints excluded: chain l residue 125 ILE Chi-restraints excluded: chain l residue 137 GLN Chi-restraints excluded: chain l residue 160 ASP Chi-restraints excluded: chain m residue 47 ASP Chi-restraints excluded: chain m residue 90 LEU Chi-restraints excluded: chain m residue 175 VAL Chi-restraints excluded: chain n residue 47 ASP Chi-restraints excluded: chain n residue 137 GLN Chi-restraints excluded: chain n residue 163 CYS Chi-restraints excluded: chain o residue 124 THR Chi-restraints excluded: chain p residue 14 LEU Chi-restraints excluded: chain p residue 47 ASP Chi-restraints excluded: chain p residue 90 LEU Chi-restraints excluded: chain p residue 157 VAL Chi-restraints excluded: chain q residue 18 SER Chi-restraints excluded: chain q residue 163 CYS Chi-restraints excluded: chain q residue 177 SER Chi-restraints excluded: chain r residue 103 VAL Chi-restraints excluded: chain r residue 124 THR Chi-restraints excluded: chain s residue 80 SER Chi-restraints excluded: chain s residue 103 VAL Chi-restraints excluded: chain s residue 124 THR Chi-restraints excluded: chain s residue 159 LEU Chi-restraints excluded: chain t residue 14 LEU Chi-restraints excluded: chain t residue 18 SER Chi-restraints excluded: chain t residue 163 CYS Chi-restraints excluded: chain t residue 175 VAL Chi-restraints excluded: chain u residue 14 LEU Chi-restraints excluded: chain u residue 18 SER Chi-restraints excluded: chain u residue 47 ASP Chi-restraints excluded: chain u residue 90 LEU Chi-restraints excluded: chain u residue 103 VAL Chi-restraints excluded: chain u residue 124 THR Chi-restraints excluded: chain u residue 125 ILE Chi-restraints excluded: chain u residue 175 VAL Chi-restraints excluded: chain v residue 125 ILE Chi-restraints excluded: chain v residue 137 GLN Chi-restraints excluded: chain v residue 159 LEU Chi-restraints excluded: chain w residue 14 LEU Chi-restraints excluded: chain w residue 18 SER Chi-restraints excluded: chain w residue 90 LEU Chi-restraints excluded: chain w residue 163 CYS Chi-restraints excluded: chain x residue 103 VAL Chi-restraints excluded: chain x residue 124 THR Chi-restraints excluded: chain x residue 137 GLN Chi-restraints excluded: chain x residue 149 VAL Chi-restraints excluded: chain x residue 163 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 583 optimal weight: 5.9990 chunk 756 optimal weight: 0.9990 chunk 1014 optimal weight: 0.7980 chunk 291 optimal weight: 0.8980 chunk 877 optimal weight: 1.9990 chunk 140 optimal weight: 6.9990 chunk 264 optimal weight: 4.9990 chunk 953 optimal weight: 4.9990 chunk 399 optimal weight: 0.9990 chunk 979 optimal weight: 4.9990 chunk 120 optimal weight: 6.9990 overall best weight: 1.1386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3541 r_free = 0.3541 target = 0.131163 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3363 r_free = 0.3363 target = 0.117465 restraints weight = 135960.432| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3396 r_free = 0.3396 target = 0.119991 restraints weight = 87608.564| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3420 r_free = 0.3420 target = 0.121802 restraints weight = 62689.944| |-----------------------------------------------------------------------------| r_work (final): 0.3476 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7789 moved from start: 0.5064 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 92880 Z= 0.213 Angle : 0.485 9.249 125280 Z= 0.246 Chirality : 0.046 0.180 14700 Planarity : 0.005 0.057 15780 Dihedral : 4.129 28.127 12300 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 8.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.79 % Favored : 98.21 % Rotamer: Outliers : 2.71 % Allowed : 17.28 % Favored : 80.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % 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: 1.02 (0.08), residues: 11940 helix: 1.95 (0.06), residues: 6240 sheet: -0.77 (0.13), residues: 1680 loop : -0.66 (0.09), residues: 4020 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP 7 165 HIS 0.003 0.000 HIS N 8 PHE 0.026 0.002 PHE T 97 TYR 0.011 0.001 TYR T 105 ARG 0.013 0.001 ARG a 199 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 29655.60 seconds wall clock time: 518 minutes 10.04 seconds (31090.04 seconds total)