Starting phenix.real_space_refine (version: 1.21rc1) on Sun Jul 16 11:52:23 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ed3_28027/07_2023/8ed3_28027.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ed3_28027/07_2023/8ed3_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_28027/07_2023/8ed3_28027.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ed3_28027/07_2023/8ed3_28027.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ed3_28027/07_2023/8ed3_28027.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ed3_28027/07_2023/8ed3_28027.pdb" } resolution = 3.5 write_initial_geo_file = False refinement { macro_cycles = 10 } 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 ------------------------------------------------------------------------------- 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-1.21rc1-5013/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: 31.98, per 1000 atoms: 0.35 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: 25.86 Conformation dependent library (CDL) restraints added in 9.9 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: 5.08 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: 50.81 Time building geometry restraints manager: 28.69 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: 3.780 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: 0.120 Extract box with map and model: 15.650 Check model and map are aligned: 1.010 Set scattering table: 0.610 Process input model: 187.310 Find NCS groups from input model: 5.240 Set up NCS constraints: 1.240 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.410 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 217.390 ------------------------------------------------------------------------------- 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 % 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 *********************** 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 : 7.856 Fit side-chains revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 2832 average time/residue: 0.7973 time to fit residues: 3919.2728 Evaluate side-chains 1637 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1637 time to evaluate : 7.925 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 10.6206 ------------------------------------------------------------------------------- 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: 0.7644 moved from start: 0.3144 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.041 92880 Z= 0.176 Angle : 0.526 7.625 125280 Z= 0.273 Chirality : 0.047 0.213 14700 Planarity : 0.005 0.042 15780 Dihedral : 4.317 24.194 12300 Min Nonbonded Distance : 2.331 Molprobity Statistics. All-atom Clashscore : 4.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.46 % Favored : 98.54 % Rotamer Outliers : 1.88 % 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: 1.37 (0.08), residues: 11940 helix: 1.73 (0.06), residues: 6120 sheet: 0.38 (0.11), residues: 2460 loop : -0.07 (0.11), residues: 3360 *********************** 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 1977 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 185 poor density : 1792 time to evaluate : 7.883 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 185 outliers final: 111 residues processed: 1917 average time/residue: 0.8673 time to fit residues: 2847.7809 Evaluate side-chains 1505 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 111 poor density : 1394 time to evaluate : 7.836 Switching outliers to nearest non-outliers outliers start: 111 outliers final: 0 residues processed: 111 average time/residue: 0.6454 time to fit residues: 147.3447 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 605 optimal weight: 6.9990 chunk 338 optimal weight: 1.9990 chunk 906 optimal weight: 2.9990 chunk 742 optimal weight: 1.9990 chunk 300 optimal weight: 7.9990 chunk 1091 optimal weight: 2.9990 chunk 1179 optimal weight: 0.9980 chunk 972 optimal weight: 4.9990 chunk 1082 optimal weight: 2.9990 chunk 372 optimal weight: 1.9990 chunk 875 optimal weight: 0.0770 overall best weight: 1.4144 ------------------------------------------------------------------------------- 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: 0.7736 moved from start: 0.4013 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.059 92880 Z= 0.252 Angle : 0.536 8.332 125280 Z= 0.278 Chirality : 0.048 0.253 14700 Planarity : 0.005 0.040 15780 Dihedral : 4.604 36.500 12300 Min Nonbonded Distance : 2.155 Molprobity Statistics. All-atom Clashscore : 6.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.35 % Favored : 98.65 % Rotamer Outliers : 2.45 % 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: 1.47 (0.08), residues: 11940 helix: 1.85 (0.06), residues: 6240 sheet: 0.22 (0.10), residues: 2820 loop : -0.02 (0.12), residues: 2880 *********************** 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 1624 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 241 poor density : 1383 time to evaluate : 9.219 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 241 outliers final: 151 residues processed: 1505 average time/residue: 0.8216 time to fit residues: 2139.0709 Evaluate side-chains 1415 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 151 poor density : 1264 time to evaluate : 7.757 Switching outliers to nearest non-outliers outliers start: 151 outliers final: 0 residues processed: 151 average time/residue: 0.6528 time to fit residues: 197.7641 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 1078 optimal weight: 4.9990 chunk 820 optimal weight: 6.9990 chunk 566 optimal weight: 6.9990 chunk 120 optimal weight: 6.9990 chunk 521 optimal weight: 2.9990 chunk 733 optimal weight: 1.9990 chunk 1095 optimal weight: 3.9990 chunk 1159 optimal weight: 0.6980 chunk 572 optimal weight: 3.9990 chunk 1038 optimal weight: 0.9980 chunk 312 optimal weight: 1.9990 overall best weight: 1.7386 ------------------------------------------------------------------------------- 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: 0.7780 moved from start: 0.4465 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= 0.288 Angle : 0.538 9.516 125280 Z= 0.277 Chirality : 0.049 0.267 14700 Planarity : 0.005 0.042 15780 Dihedral : 4.778 44.849 12300 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 7.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.72 % Favored : 98.28 % Rotamer Outliers : 1.46 % 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: 0.90 (0.08), residues: 11940 helix: 1.75 (0.06), residues: 6240 sheet: -0.93 (0.12), residues: 1680 loop : -0.48 (0.09), residues: 4020 *********************** 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 1417 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 144 poor density : 1273 time to evaluate : 7.881 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 144 outliers final: 81 residues processed: 1353 average time/residue: 0.8386 time to fit residues: 1951.4838 Evaluate side-chains 1256 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 81 poor density : 1175 time to evaluate : 7.909 Switching outliers to nearest non-outliers outliers start: 81 outliers final: 0 residues processed: 81 average time/residue: 0.6475 time to fit residues: 111.2690 ------------------------------------------------------------------------------- Set rotamer restraints ********************** 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: 2.9990 chunk 16 optimal weight: 2.9990 chunk 863 optimal weight: 4.9990 chunk 478 optimal weight: 0.1980 chunk 989 optimal weight: 8.9990 chunk 801 optimal weight: 1.9990 chunk 1 optimal weight: 3.9990 chunk 592 optimal weight: 2.9990 chunk 1041 optimal weight: 1.9990 chunk 292 optimal weight: 0.7980 overall best weight: 1.5986 ------------------------------------------------------------------------------- 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: 0.4658 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= 0.267 Angle : 0.514 8.638 125280 Z= 0.264 Chirality : 0.048 0.291 14700 Planarity : 0.005 0.046 15780 Dihedral : 4.547 38.109 12300 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 7.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.86 % Favored : 98.14 % Rotamer Outliers : 1.10 % 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: 0.87 (0.08), residues: 11940 helix: 1.79 (0.06), residues: 6240 sheet: -0.91 (0.12), residues: 1680 loop : -0.63 (0.09), residues: 4020 *********************** 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 1336 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 108 poor density : 1228 time to evaluate : 7.810 Fit side-chains outliers start: 108 outliers final: 75 residues processed: 1279 average time/residue: 0.8463 time to fit residues: 1854.6842 Evaluate side-chains 1232 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 75 poor density : 1157 time to evaluate : 7.780 Switching outliers to nearest non-outliers outliers start: 75 outliers final: 0 residues processed: 75 average time/residue: 0.6913 time to fit residues: 108.8501 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 390 optimal weight: 2.9990 chunk 1044 optimal weight: 4.9990 chunk 229 optimal weight: 1.9990 chunk 681 optimal weight: 4.9990 chunk 286 optimal weight: 3.9990 chunk 1161 optimal weight: 1.9990 chunk 963 optimal weight: 4.9990 chunk 537 optimal weight: 0.9990 chunk 96 optimal weight: 2.9990 chunk 384 optimal weight: 0.6980 chunk 609 optimal weight: 8.9990 overall best weight: 1.7388 ------------------------------------------------------------------------------- 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: 0.7797 moved from start: 0.4802 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.033 92880 Z= 0.287 Angle : 0.519 8.521 125280 Z= 0.266 Chirality : 0.049 0.295 14700 Planarity : 0.005 0.050 15780 Dihedral : 4.536 43.707 12300 Min Nonbonded Distance : 2.089 Molprobity Statistics. All-atom Clashscore : 7.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.23 % Favored : 97.77 % Rotamer Outliers : 0.74 % 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: 0.78 (0.08), residues: 11940 helix: 1.76 (0.06), residues: 6240 sheet: -0.94 (0.12), residues: 1680 loop : -0.75 (0.09), residues: 4020 *********************** 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 1280 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 73 poor density : 1207 time to evaluate : 7.885 Fit side-chains outliers start: 73 outliers final: 43 residues processed: 1248 average time/residue: 0.8632 time to fit residues: 1836.2363 Evaluate side-chains 1189 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 1146 time to evaluate : 7.784 Switching outliers to nearest non-outliers outliers start: 43 outliers final: 0 residues processed: 43 average time/residue: 0.6703 time to fit residues: 64.9415 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 1119 optimal weight: 1.9990 chunk 130 optimal weight: 4.9990 chunk 661 optimal weight: 3.9990 chunk 847 optimal weight: 0.9990 chunk 656 optimal weight: 3.9990 chunk 977 optimal weight: 0.0020 chunk 648 optimal weight: 0.9980 chunk 1156 optimal weight: 0.7980 chunk 723 optimal weight: 4.9990 chunk 705 optimal weight: 5.9990 chunk 533 optimal weight: 1.9990 overall best weight: 0.9592 ------------------------------------------------------------------------------- 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: 0.7753 moved from start: 0.4888 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.036 92880 Z= 0.188 Angle : 0.471 8.228 125280 Z= 0.241 Chirality : 0.046 0.211 14700 Planarity : 0.005 0.045 15780 Dihedral : 4.201 41.683 12300 Min Nonbonded Distance : 2.111 Molprobity Statistics. All-atom Clashscore : 7.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.61 % Favored : 98.39 % Rotamer Outliers : 0.55 % 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: 1.00 (0.08), residues: 11940 helix: 1.94 (0.06), residues: 6240 sheet: -0.80 (0.13), residues: 1680 loop : -0.67 (0.09), residues: 4020 *********************** 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 1299 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 1245 time to evaluate : 7.991 Fit side-chains outliers start: 54 outliers final: 33 residues processed: 1277 average time/residue: 0.8611 time to fit residues: 1883.2290 Evaluate side-chains 1229 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 1196 time to evaluate : 7.765 Switching outliers to nearest non-outliers outliers start: 33 outliers final: 0 residues processed: 33 average time/residue: 0.6484 time to fit residues: 51.6709 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 715 optimal weight: 0.9980 chunk 461 optimal weight: 1.9990 chunk 690 optimal weight: 4.9990 chunk 348 optimal weight: 5.9990 chunk 227 optimal weight: 9.9990 chunk 224 optimal weight: 4.9990 chunk 735 optimal weight: 0.0470 chunk 787 optimal weight: 4.9990 chunk 571 optimal weight: 0.9990 chunk 107 optimal weight: 3.9990 chunk 909 optimal weight: 1.9990 overall best weight: 1.2084 ------------------------------------------------------------------------------- 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: 0.7765 moved from start: 0.4952 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= 0.220 Angle : 0.486 8.462 125280 Z= 0.247 Chirality : 0.046 0.205 14700 Planarity : 0.005 0.048 15780 Dihedral : 4.212 44.253 12300 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 7.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.86 % Favored : 98.14 % Rotamer Outliers : 0.50 % 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: 0.98 (0.08), residues: 11940 helix: 1.91 (0.06), residues: 6240 sheet: -0.81 (0.13), residues: 1680 loop : -0.66 (0.09), residues: 4020 *********************** 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 1294 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 1245 time to evaluate : 7.893 Fit side-chains outliers start: 49 outliers final: 30 residues processed: 1268 average time/residue: 0.8779 time to fit residues: 1909.1154 Evaluate side-chains 1220 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 1190 time to evaluate : 8.837 Switching outliers to nearest non-outliers outliers start: 30 outliers final: 0 residues processed: 30 average time/residue: 0.6741 time to fit residues: 49.8513 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 1052 optimal weight: 0.9990 chunk 1108 optimal weight: 1.9990 chunk 1010 optimal weight: 0.0870 chunk 1077 optimal weight: 0.8980 chunk 1107 optimal weight: 1.9990 chunk 648 optimal weight: 4.9990 chunk 469 optimal weight: 3.9990 chunk 846 optimal weight: 2.9990 chunk 330 optimal weight: 4.9990 chunk 973 optimal weight: 2.9990 chunk 1019 optimal weight: 0.5980 overall best weight: 0.9162 ------------------------------------------------------------------------------- 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: 0.5012 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.054 92880 Z= 0.185 Angle : 0.472 8.842 125280 Z= 0.238 Chirality : 0.046 0.178 14700 Planarity : 0.005 0.045 15780 Dihedral : 4.083 43.453 12300 Min Nonbonded Distance : 2.075 Molprobity Statistics. All-atom Clashscore : 7.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.49 % Favored : 98.51 % Rotamer Outliers : 0.30 % 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: 1.07 (0.08), residues: 11940 helix: 1.98 (0.06), residues: 6240 sheet: -0.76 (0.13), residues: 1680 loop : -0.60 (0.09), residues: 4020 *********************** 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 1303 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 1273 time to evaluate : 7.982 Fit side-chains outliers start: 30 outliers final: 18 residues processed: 1285 average time/residue: 0.8459 time to fit residues: 1856.5072 Evaluate side-chains 1240 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 1222 time to evaluate : 7.771 Switching outliers to nearest non-outliers outliers start: 18 outliers final: 0 residues processed: 18 average time/residue: 0.6665 time to fit residues: 33.2119 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 1074 optimal weight: 0.5980 chunk 707 optimal weight: 0.9990 chunk 1139 optimal weight: 0.0980 chunk 695 optimal weight: 0.9990 chunk 540 optimal weight: 7.9990 chunk 792 optimal weight: 3.9990 chunk 1195 optimal weight: 0.2980 chunk 1100 optimal weight: 5.9990 chunk 951 optimal weight: 4.9990 chunk 98 optimal weight: 1.9990 chunk 735 optimal weight: 3.9990 overall best weight: 0.5984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: e 35 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7713 moved from start: 0.5072 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.026 92880 Z= 0.151 Angle : 0.459 9.211 125280 Z= 0.230 Chirality : 0.045 0.193 14700 Planarity : 0.004 0.044 15780 Dihedral : 3.894 41.120 12300 Min Nonbonded Distance : 2.094 Molprobity Statistics. All-atom Clashscore : 7.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.32 % Favored : 98.68 % Rotamer Outliers : 0.11 % 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: 1.26 (0.08), residues: 11940 helix: 2.04 (0.07), residues: 6240 sheet: -0.38 (0.10), residues: 2700 loop : -0.47 (0.10), residues: 3000 ********************** 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 1330 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 1319 time to evaluate : 8.139 Fit side-chains outliers start: 11 outliers final: 7 residues processed: 1325 average time/residue: 0.8503 time to fit residues: 1920.4493 Evaluate side-chains 1252 residues out of total 9840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 1245 time to evaluate : 7.772 Switching outliers to nearest non-outliers outliers start: 7 outliers final: 0 residues processed: 7 average time/residue: 0.6580 time to fit residues: 19.5145 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 583 optimal weight: 4.9990 chunk 756 optimal weight: 0.5980 chunk 1014 optimal weight: 0.7980 chunk 291 optimal weight: 0.7980 chunk 877 optimal weight: 3.9990 chunk 140 optimal weight: 6.9990 chunk 264 optimal weight: 4.9990 chunk 953 optimal weight: 4.9990 chunk 399 optimal weight: 3.9990 chunk 979 optimal weight: 4.9990 chunk 120 optimal weight: 7.9990 overall best weight: 2.0384 ------------------------------------------------------------------------------- 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 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3499 r_free = 0.3499 target = 0.127915 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3309 r_free = 0.3309 target = 0.113493 restraints weight = 136645.956| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3344 r_free = 0.3344 target = 0.116099 restraints weight = 87902.950| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3369 r_free = 0.3369 target = 0.117944 restraints weight = 63057.924| |-----------------------------------------------------------------------------| r_work (final): 0.3377 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7784 moved from start: 0.5100 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.037 92880 Z= 0.325 Angle : 0.541 8.898 125280 Z= 0.277 Chirality : 0.049 0.238 14700 Planarity : 0.005 0.052 15780 Dihedral : 4.500 51.108 12300 Min Nonbonded Distance : 2.062 Molprobity Statistics. All-atom Clashscore : 8.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Rotamer Outliers : 0.30 % 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: 0.79 (0.08), residues: 11940 helix: 1.75 (0.06), residues: 6240 sheet: -0.85 (0.12), residues: 1740 loop : -0.74 (0.09), residues: 3960 =============================================================================== Job complete usr+sys time: 28552.32 seconds wall clock time: 498 minutes 24.20 seconds (29904.20 seconds total)