Starting phenix.real_space_refine (version: dev) on Fri Dec 16 19:27:03 2022 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7b3y_11997/12_2022/7b3y_11997.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7b3y_11997/12_2022/7b3y_11997.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7b3y_11997/12_2022/7b3y_11997.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7b3y_11997/12_2022/7b3y_11997.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7b3y_11997/12_2022/7b3y_11997.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7b3y_11997/12_2022/7b3y_11997.pdb" } resolution = 3.7 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= 0.001 sd= 0.039 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 Convert atoms to be neutral Process input model Symmetric amino acids flipped Residue "B GLU 21": "OE1" <-> "OE2" Residue "B GLU 38": "OE1" <-> "OE2" Residue "B ASP 47": "OD1" <-> "OD2" Residue "B GLU 72": "OE1" <-> "OE2" Residue "B GLU 83": "OE1" <-> "OE2" Residue "B GLU 100": "OE1" <-> "OE2" Residue "A GLU 21": "OE1" <-> "OE2" Residue "A GLU 38": "OE1" <-> "OE2" Residue "A ASP 47": "OD1" <-> "OD2" Residue "A GLU 72": "OE1" <-> "OE2" Residue "A GLU 83": "OE1" <-> "OE2" Residue "A GLU 100": "OE1" <-> "OE2" Residue "C GLU 21": "OE1" <-> "OE2" Residue "C GLU 38": "OE1" <-> "OE2" Residue "C ASP 47": "OD1" <-> "OD2" Residue "C GLU 72": "OE1" <-> "OE2" Residue "C GLU 83": "OE1" <-> "OE2" Residue "C GLU 100": "OE1" <-> "OE2" Residue "D GLU 21": "OE1" <-> "OE2" Residue "D GLU 38": "OE1" <-> "OE2" Residue "D ASP 47": "OD1" <-> "OD2" Residue "D GLU 72": "OE1" <-> "OE2" Residue "D GLU 83": "OE1" <-> "OE2" Residue "D GLU 100": "OE1" <-> "OE2" Residue "E GLU 21": "OE1" <-> "OE2" Residue "E GLU 38": "OE1" <-> "OE2" Residue "E ASP 47": "OD1" <-> "OD2" Residue "E GLU 72": "OE1" <-> "OE2" Residue "E GLU 83": "OE1" <-> "OE2" Residue "E GLU 100": "OE1" <-> "OE2" Residue "F GLU 21": "OE1" <-> "OE2" Residue "F GLU 38": "OE1" <-> "OE2" Residue "F ASP 47": "OD1" <-> "OD2" Residue "F GLU 72": "OE1" <-> "OE2" Residue "F GLU 83": "OE1" <-> "OE2" Residue "F GLU 100": "OE1" <-> "OE2" Residue "G GLU 21": "OE1" <-> "OE2" Residue "G GLU 38": "OE1" <-> "OE2" Residue "G ASP 47": "OD1" <-> "OD2" Residue "G GLU 72": "OE1" <-> "OE2" Residue "G GLU 83": "OE1" <-> "OE2" Residue "G GLU 100": "OE1" <-> "OE2" Residue "H GLU 21": "OE1" <-> "OE2" Residue "H GLU 38": "OE1" <-> "OE2" Residue "H ASP 47": "OD1" <-> "OD2" Residue "H GLU 72": "OE1" <-> "OE2" Residue "H GLU 83": "OE1" <-> "OE2" Residue "H GLU 100": "OE1" <-> "OE2" Residue "I GLU 21": "OE1" <-> "OE2" Residue "I GLU 38": "OE1" <-> "OE2" Residue "I ASP 47": "OD1" <-> "OD2" Residue "I GLU 72": "OE1" <-> "OE2" Residue "I GLU 83": "OE1" <-> "OE2" Residue "I GLU 100": "OE1" <-> "OE2" Residue "J GLU 21": "OE1" <-> "OE2" Residue "J GLU 38": "OE1" <-> "OE2" Residue "J ASP 47": "OD1" <-> "OD2" Residue "J GLU 72": "OE1" <-> "OE2" Residue "J GLU 83": "OE1" <-> "OE2" Residue "J GLU 100": "OE1" <-> "OE2" Residue "K GLU 21": "OE1" <-> "OE2" Residue "K GLU 38": "OE1" <-> "OE2" Residue "K ASP 47": "OD1" <-> "OD2" Residue "K GLU 72": "OE1" <-> "OE2" Residue "K GLU 83": "OE1" <-> "OE2" Residue "K GLU 100": "OE1" <-> "OE2" Residue "L GLU 21": "OE1" <-> "OE2" Residue "L GLU 38": "OE1" <-> "OE2" Residue "L ASP 47": "OD1" <-> "OD2" Residue "L GLU 72": "OE1" <-> "OE2" Residue "L GLU 83": "OE1" <-> "OE2" Residue "L GLU 100": "OE1" <-> "OE2" Residue "M GLU 21": "OE1" <-> "OE2" Residue "M GLU 38": "OE1" <-> "OE2" Residue "M ASP 47": "OD1" <-> "OD2" Residue "M GLU 72": "OE1" <-> "OE2" Residue "M GLU 83": "OE1" <-> "OE2" Residue "M GLU 100": "OE1" <-> "OE2" Residue "N GLU 21": "OE1" <-> "OE2" Residue "N GLU 38": "OE1" <-> "OE2" Residue "N ASP 47": "OD1" <-> "OD2" Residue "N GLU 72": "OE1" <-> "OE2" Residue "N GLU 83": "OE1" <-> "OE2" Residue "N GLU 100": "OE1" <-> "OE2" Residue "O GLU 21": "OE1" <-> "OE2" Residue "O GLU 38": "OE1" <-> "OE2" Residue "O ASP 47": "OD1" <-> "OD2" Residue "O GLU 72": "OE1" <-> "OE2" Residue "O GLU 83": "OE1" <-> "OE2" Residue "O GLU 100": "OE1" <-> "OE2" Residue "P GLU 21": "OE1" <-> "OE2" Residue "P GLU 38": "OE1" <-> "OE2" Residue "P ASP 47": "OD1" <-> "OD2" Residue "P GLU 72": "OE1" <-> "OE2" Residue "P GLU 83": "OE1" <-> "OE2" Residue "P GLU 100": "OE1" <-> "OE2" Residue "Q GLU 21": "OE1" <-> "OE2" Residue "Q GLU 38": "OE1" <-> "OE2" Residue "Q ASP 47": "OD1" <-> "OD2" Residue "Q GLU 72": "OE1" <-> "OE2" Residue "Q GLU 83": "OE1" <-> "OE2" Residue "Q GLU 100": "OE1" <-> "OE2" Residue "R GLU 21": "OE1" <-> "OE2" Residue "R GLU 38": "OE1" <-> "OE2" Residue "R ASP 47": "OD1" <-> "OD2" Residue "R GLU 72": "OE1" <-> "OE2" Residue "R GLU 83": "OE1" <-> "OE2" Residue "R GLU 100": "OE1" <-> "OE2" Residue "S GLU 21": "OE1" <-> "OE2" Residue "S GLU 38": "OE1" <-> "OE2" Residue "S ASP 47": "OD1" <-> "OD2" Residue "S GLU 72": "OE1" <-> "OE2" Residue "S GLU 83": "OE1" <-> "OE2" Residue "S GLU 100": "OE1" <-> "OE2" Residue "T GLU 21": "OE1" <-> "OE2" Residue "T GLU 38": "OE1" <-> "OE2" Residue "T ASP 47": "OD1" <-> "OD2" Residue "T GLU 72": "OE1" <-> "OE2" Residue "T GLU 83": "OE1" <-> "OE2" Residue "T GLU 100": "OE1" <-> "OE2" Residue "U GLU 21": "OE1" <-> "OE2" Residue "U GLU 38": "OE1" <-> "OE2" Residue "U ASP 47": "OD1" <-> "OD2" Residue "U GLU 72": "OE1" <-> "OE2" Residue "U GLU 83": "OE1" <-> "OE2" Residue "U GLU 100": "OE1" <-> "OE2" Residue "V GLU 21": "OE1" <-> "OE2" Residue "V GLU 38": "OE1" <-> "OE2" Residue "V ASP 47": "OD1" <-> "OD2" Residue "V GLU 72": "OE1" <-> "OE2" Residue "V GLU 83": "OE1" <-> "OE2" Residue "V GLU 100": "OE1" <-> "OE2" Residue "W GLU 21": "OE1" <-> "OE2" Residue "W GLU 38": "OE1" <-> "OE2" Residue "W ASP 47": "OD1" <-> "OD2" Residue "W GLU 72": "OE1" <-> "OE2" Residue "W GLU 83": "OE1" <-> "OE2" Residue "W GLU 100": "OE1" <-> "OE2" Residue "X GLU 21": "OE1" <-> "OE2" Residue "X GLU 38": "OE1" <-> "OE2" Residue "X ASP 47": "OD1" <-> "OD2" Residue "X GLU 72": "OE1" <-> "OE2" Residue "X GLU 83": "OE1" <-> "OE2" Residue "X GLU 100": "OE1" <-> "OE2" Residue "Y GLU 21": "OE1" <-> "OE2" Residue "Y GLU 38": "OE1" <-> "OE2" Residue "Y ASP 47": "OD1" <-> "OD2" Residue "Y GLU 72": "OE1" <-> "OE2" Residue "Y GLU 83": "OE1" <-> "OE2" Residue "Y GLU 100": "OE1" <-> "OE2" Residue "Z GLU 21": "OE1" <-> "OE2" Residue "Z GLU 38": "OE1" <-> "OE2" Residue "Z ASP 47": "OD1" <-> "OD2" Residue "Z GLU 72": "OE1" <-> "OE2" Residue "Z GLU 83": "OE1" <-> "OE2" Residue "Z GLU 100": "OE1" <-> "OE2" Residue "0 GLU 21": "OE1" <-> "OE2" Residue "0 GLU 38": "OE1" <-> "OE2" Residue "0 ASP 47": "OD1" <-> "OD2" Residue "0 GLU 72": "OE1" <-> "OE2" Residue "0 GLU 83": "OE1" <-> "OE2" Residue "0 GLU 100": "OE1" <-> "OE2" Residue "1 GLU 21": "OE1" <-> "OE2" Residue "1 GLU 38": "OE1" <-> "OE2" Residue "1 ASP 47": "OD1" <-> "OD2" Residue "1 GLU 72": "OE1" <-> "OE2" Residue "1 GLU 83": "OE1" <-> "OE2" Residue "1 GLU 100": "OE1" <-> "OE2" Residue "2 GLU 21": "OE1" <-> "OE2" Residue "2 GLU 38": "OE1" <-> "OE2" Residue "2 ASP 47": "OD1" <-> "OD2" Residue "2 GLU 72": "OE1" <-> "OE2" Residue "2 GLU 83": "OE1" <-> "OE2" Residue "2 GLU 100": "OE1" <-> "OE2" Residue "3 GLU 21": "OE1" <-> "OE2" Residue "3 GLU 38": "OE1" <-> "OE2" Residue "3 ASP 47": "OD1" <-> "OD2" Residue "3 GLU 72": "OE1" <-> "OE2" Residue "3 GLU 83": "OE1" <-> "OE2" Residue "3 GLU 100": "OE1" <-> "OE2" Residue "4 GLU 21": "OE1" <-> "OE2" Residue "4 GLU 38": "OE1" <-> "OE2" Residue "4 ASP 47": "OD1" <-> "OD2" Residue "4 GLU 72": "OE1" <-> "OE2" Residue "4 GLU 83": "OE1" <-> "OE2" Residue "4 GLU 100": "OE1" <-> "OE2" Residue "5 GLU 21": "OE1" <-> "OE2" Residue "5 GLU 38": "OE1" <-> "OE2" Residue "5 ASP 47": "OD1" <-> "OD2" Residue "5 GLU 72": "OE1" <-> "OE2" Residue "5 GLU 83": "OE1" <-> "OE2" Residue "5 GLU 100": "OE1" <-> "OE2" Residue "6 GLU 21": "OE1" <-> "OE2" Residue "6 GLU 38": "OE1" <-> "OE2" Residue "6 ASP 47": "OD1" <-> "OD2" Residue "6 GLU 72": "OE1" <-> "OE2" Residue "6 GLU 83": "OE1" <-> "OE2" Residue "6 GLU 100": "OE1" <-> "OE2" Residue "7 GLU 21": "OE1" <-> "OE2" Residue "7 GLU 38": "OE1" <-> "OE2" Residue "7 ASP 47": "OD1" <-> "OD2" Residue "7 GLU 72": "OE1" <-> "OE2" Residue "7 GLU 83": "OE1" <-> "OE2" Residue "7 GLU 100": "OE1" <-> "OE2" Residue "8 GLU 21": "OE1" <-> "OE2" Residue "8 GLU 38": "OE1" <-> "OE2" Residue "8 ASP 47": "OD1" <-> "OD2" Residue "8 GLU 72": "OE1" <-> "OE2" Residue "8 GLU 83": "OE1" <-> "OE2" Residue "8 GLU 100": "OE1" <-> "OE2" Residue "9 GLU 21": "OE1" <-> "OE2" Residue "9 GLU 38": "OE1" <-> "OE2" Residue "9 ASP 47": "OD1" <-> "OD2" Residue "9 GLU 72": "OE1" <-> "OE2" Residue "9 GLU 83": "OE1" <-> "OE2" Residue "9 GLU 100": "OE1" <-> "OE2" Residue "a GLU 21": "OE1" <-> "OE2" Residue "a GLU 38": "OE1" <-> "OE2" Residue "a ASP 47": "OD1" <-> "OD2" Residue "a GLU 72": "OE1" <-> "OE2" Residue "a GLU 83": "OE1" <-> "OE2" Residue "a GLU 100": "OE1" <-> "OE2" Residue "b GLU 21": "OE1" <-> "OE2" Residue "b GLU 38": "OE1" <-> "OE2" Residue "b ASP 47": "OD1" <-> "OD2" Residue "b GLU 72": "OE1" <-> "OE2" Residue "b GLU 83": "OE1" <-> "OE2" Residue "b GLU 100": "OE1" <-> "OE2" Residue "c GLU 21": "OE1" <-> "OE2" Residue "c GLU 38": "OE1" <-> "OE2" Residue "c ASP 47": "OD1" <-> "OD2" Residue "c GLU 72": "OE1" <-> "OE2" Residue "c GLU 83": "OE1" <-> "OE2" Residue "c GLU 100": "OE1" <-> "OE2" Residue "d GLU 21": "OE1" <-> "OE2" Residue "d GLU 38": "OE1" <-> "OE2" Residue "d ASP 47": "OD1" <-> "OD2" Residue "d GLU 72": "OE1" <-> "OE2" Residue "d GLU 83": "OE1" <-> "OE2" Residue "d GLU 100": "OE1" <-> "OE2" Residue "e GLU 21": "OE1" <-> "OE2" Residue "e GLU 38": "OE1" <-> "OE2" Residue "e ASP 47": "OD1" <-> "OD2" Residue "e GLU 72": "OE1" <-> "OE2" Residue "e GLU 83": "OE1" <-> "OE2" Residue "e GLU 100": "OE1" <-> "OE2" Residue "f GLU 21": "OE1" <-> "OE2" Residue "f GLU 38": "OE1" <-> "OE2" Residue "f ASP 47": "OD1" <-> "OD2" Residue "f GLU 72": "OE1" <-> "OE2" Residue "f GLU 83": "OE1" <-> "OE2" Residue "f GLU 100": "OE1" <-> "OE2" Residue "g GLU 21": "OE1" <-> "OE2" Residue "g GLU 38": "OE1" <-> "OE2" Residue "g ASP 47": "OD1" <-> "OD2" Residue "g GLU 72": "OE1" <-> "OE2" Residue "g GLU 83": "OE1" <-> "OE2" Residue "g GLU 100": "OE1" <-> "OE2" Residue "h GLU 21": "OE1" <-> "OE2" Residue "h GLU 38": "OE1" <-> "OE2" Residue "h ASP 47": "OD1" <-> "OD2" Residue "h GLU 72": "OE1" <-> "OE2" Residue "h GLU 83": "OE1" <-> "OE2" Residue "h GLU 100": "OE1" <-> "OE2" Residue "i GLU 21": "OE1" <-> "OE2" Residue "i GLU 38": "OE1" <-> "OE2" Residue "i ASP 47": "OD1" <-> "OD2" Residue "i GLU 72": "OE1" <-> "OE2" Residue "i GLU 83": "OE1" <-> "OE2" Residue "i GLU 100": "OE1" <-> "OE2" Residue "j GLU 21": "OE1" <-> "OE2" Residue "j GLU 38": "OE1" <-> "OE2" Residue "j ASP 47": "OD1" <-> "OD2" Residue "j GLU 72": "OE1" <-> "OE2" Residue "j GLU 83": "OE1" <-> "OE2" Residue "j GLU 100": "OE1" <-> "OE2" Residue "k GLU 21": "OE1" <-> "OE2" Residue "k GLU 38": "OE1" <-> "OE2" Residue "k ASP 47": "OD1" <-> "OD2" Residue "k GLU 72": "OE1" <-> "OE2" Residue "k GLU 83": "OE1" <-> "OE2" Residue "k GLU 100": "OE1" <-> "OE2" Residue "l GLU 21": "OE1" <-> "OE2" Residue "l GLU 38": "OE1" <-> "OE2" Residue "l ASP 47": "OD1" <-> "OD2" Residue "l GLU 72": "OE1" <-> "OE2" Residue "l GLU 83": "OE1" <-> "OE2" Residue "l GLU 100": "OE1" <-> "OE2" Residue "m GLU 21": "OE1" <-> "OE2" Residue "m GLU 38": "OE1" <-> "OE2" Residue "m ASP 47": "OD1" <-> "OD2" Residue "m GLU 72": "OE1" <-> "OE2" Residue "m GLU 83": "OE1" <-> "OE2" Residue "m GLU 100": "OE1" <-> "OE2" Residue "n GLU 21": "OE1" <-> "OE2" Residue "n GLU 38": "OE1" <-> "OE2" Residue "n ASP 47": "OD1" <-> "OD2" Residue "n GLU 72": "OE1" <-> "OE2" Residue "n GLU 83": "OE1" <-> "OE2" Residue "n GLU 100": "OE1" <-> "OE2" Residue "o GLU 21": "OE1" <-> "OE2" Residue "o GLU 38": "OE1" <-> "OE2" Residue "o ASP 47": "OD1" <-> "OD2" Residue "o GLU 72": "OE1" <-> "OE2" Residue "o GLU 83": "OE1" <-> "OE2" Residue "o GLU 100": "OE1" <-> "OE2" Residue "p GLU 21": "OE1" <-> "OE2" Residue "p GLU 38": "OE1" <-> "OE2" Residue "p ASP 47": "OD1" <-> "OD2" Residue "p GLU 72": "OE1" <-> "OE2" Residue "p GLU 83": "OE1" <-> "OE2" Residue "p GLU 100": "OE1" <-> "OE2" Residue "q GLU 21": "OE1" <-> "OE2" Residue "q GLU 38": "OE1" <-> "OE2" Residue "q ASP 47": "OD1" <-> "OD2" Residue "q GLU 72": "OE1" <-> "OE2" Residue "q GLU 83": "OE1" <-> "OE2" Residue "q GLU 100": "OE1" <-> "OE2" Residue "r GLU 21": "OE1" <-> "OE2" Residue "r GLU 38": "OE1" <-> "OE2" Residue "r ASP 47": "OD1" <-> "OD2" Residue "r GLU 72": "OE1" <-> "OE2" Residue "r GLU 83": "OE1" <-> "OE2" Residue "r GLU 100": "OE1" <-> "OE2" Residue "s GLU 21": "OE1" <-> "OE2" Residue "s GLU 38": "OE1" <-> "OE2" Residue "s ASP 47": "OD1" <-> "OD2" Residue "s GLU 72": "OE1" <-> "OE2" Residue "s GLU 83": "OE1" <-> "OE2" Residue "s GLU 100": "OE1" <-> "OE2" Residue "t GLU 21": "OE1" <-> "OE2" Residue "t GLU 38": "OE1" <-> "OE2" Residue "t ASP 47": "OD1" <-> "OD2" Residue "t GLU 72": "OE1" <-> "OE2" Residue "t GLU 83": "OE1" <-> "OE2" Residue "t GLU 100": "OE1" <-> "OE2" Residue "u GLU 21": "OE1" <-> "OE2" Residue "u GLU 38": "OE1" <-> "OE2" Residue "u ASP 47": "OD1" <-> "OD2" Residue "u GLU 72": "OE1" <-> "OE2" Residue "u GLU 83": "OE1" <-> "OE2" Residue "u GLU 100": "OE1" <-> "OE2" Residue "v GLU 21": "OE1" <-> "OE2" Residue "v GLU 38": "OE1" <-> "OE2" Residue "v ASP 47": "OD1" <-> "OD2" Residue "v GLU 72": "OE1" <-> "OE2" Residue "v GLU 83": "OE1" <-> "OE2" Residue "v GLU 100": "OE1" <-> "OE2" Residue "w GLU 21": "OE1" <-> "OE2" Residue "w GLU 38": "OE1" <-> "OE2" Residue "w ASP 47": "OD1" <-> "OD2" Residue "w GLU 72": "OE1" <-> "OE2" Residue "w GLU 83": "OE1" <-> "OE2" Residue "w GLU 100": "OE1" <-> "OE2" Residue "x GLU 21": "OE1" <-> "OE2" Residue "x GLU 38": "OE1" <-> "OE2" Residue "x ASP 47": "OD1" <-> "OD2" Residue "x GLU 72": "OE1" <-> "OE2" Residue "x GLU 83": "OE1" <-> "OE2" Residue "x GLU 100": "OE1" <-> "OE2" Time to flip residues: 0.29s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-4807/modules/chem_data/mon_lib" Total number of atoms: 90960 Number of models: 1 Model: "" Number of chains: 60 Chain: "B" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "C" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "D" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "E" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "F" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "G" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "H" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "I" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "J" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "K" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "L" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "M" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "N" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "O" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "P" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "Q" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "R" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "S" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "T" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "U" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "V" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "W" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "X" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "Y" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "Z" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "0" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "1" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "2" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "3" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "4" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "5" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "6" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "7" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "8" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "9" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "a" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "b" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "c" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "d" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "e" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "f" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "g" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "h" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "i" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "j" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "k" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "l" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "m" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "n" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "o" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "p" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "q" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "r" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "s" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "t" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "u" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "v" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "w" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "x" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1516 Classifications: {'peptide': 202} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 191} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Time building chain proxies: 36.49, per 1000 atoms: 0.40 Number of scatterers: 90960 At special positions: 0 Unit cell: (272.21, 272.21, 272.21, 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 420 16.00 O 16380 8.00 N 14940 7.00 C 59220 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=60, symmetry=0 Simple disulfide: pdb=" SG CYS B 163 " - pdb=" SG CYS B 201 " distance=2.06 Simple disulfide: pdb=" SG CYS A 163 " - pdb=" SG CYS A 201 " distance=2.06 Simple disulfide: pdb=" SG CYS C 163 " - pdb=" SG CYS C 201 " distance=2.06 Simple disulfide: pdb=" SG CYS D 163 " - pdb=" SG CYS D 201 " distance=2.06 Simple disulfide: pdb=" SG CYS E 163 " - pdb=" SG CYS E 201 " distance=2.06 Simple disulfide: pdb=" SG CYS F 163 " - pdb=" SG CYS F 201 " distance=2.06 Simple disulfide: pdb=" SG CYS G 163 " - pdb=" SG CYS G 201 " distance=2.06 Simple disulfide: pdb=" SG CYS H 163 " - pdb=" SG CYS H 201 " distance=2.06 Simple disulfide: pdb=" SG CYS I 163 " - pdb=" SG CYS I 201 " distance=2.06 Simple disulfide: pdb=" SG CYS J 163 " - pdb=" SG CYS J 201 " distance=2.06 Simple disulfide: pdb=" SG CYS K 163 " - pdb=" SG CYS K 201 " distance=2.06 Simple disulfide: pdb=" SG CYS L 163 " - pdb=" SG CYS L 201 " distance=2.06 Simple disulfide: pdb=" SG CYS M 163 " - pdb=" SG CYS M 201 " distance=2.06 Simple disulfide: pdb=" SG CYS N 163 " - pdb=" SG CYS N 201 " distance=2.06 Simple disulfide: pdb=" SG CYS O 163 " - pdb=" SG CYS O 201 " distance=2.06 Simple disulfide: pdb=" SG CYS P 163 " - pdb=" SG CYS P 201 " distance=2.06 Simple disulfide: pdb=" SG CYS Q 163 " - pdb=" SG CYS Q 201 " distance=2.06 Simple disulfide: pdb=" SG CYS R 163 " - pdb=" SG CYS R 201 " distance=2.06 Simple disulfide: pdb=" SG CYS S 163 " - pdb=" SG CYS S 201 " distance=2.06 Simple disulfide: pdb=" SG CYS T 163 " - pdb=" SG CYS T 201 " distance=2.06 Simple disulfide: pdb=" SG CYS U 163 " - pdb=" SG CYS U 201 " distance=2.06 Simple disulfide: pdb=" SG CYS V 163 " - pdb=" SG CYS V 201 " distance=2.06 Simple disulfide: pdb=" SG CYS W 163 " - pdb=" SG CYS W 201 " distance=2.06 Simple disulfide: pdb=" SG CYS X 163 " - pdb=" SG CYS X 201 " distance=2.06 Simple disulfide: pdb=" SG CYS Y 163 " - pdb=" SG CYS Y 201 " distance=2.06 Simple disulfide: pdb=" SG CYS Z 163 " - pdb=" SG CYS Z 201 " distance=2.06 Simple disulfide: pdb=" SG CYS 0 163 " - pdb=" SG CYS 0 201 " distance=2.06 Simple disulfide: pdb=" SG CYS 1 163 " - pdb=" SG CYS 1 201 " distance=2.06 Simple disulfide: pdb=" SG CYS 2 163 " - pdb=" SG CYS 2 201 " distance=2.06 Simple disulfide: pdb=" SG CYS 3 163 " - pdb=" SG CYS 3 201 " distance=2.06 Simple disulfide: pdb=" SG CYS 4 163 " - pdb=" SG CYS 4 201 " distance=2.06 Simple disulfide: pdb=" SG CYS 5 163 " - pdb=" SG CYS 5 201 " distance=2.06 Simple disulfide: pdb=" SG CYS 6 163 " - pdb=" SG CYS 6 201 " distance=2.06 Simple disulfide: pdb=" SG CYS 7 163 " - pdb=" SG CYS 7 201 " distance=2.06 Simple disulfide: pdb=" SG CYS 8 163 " - pdb=" SG CYS 8 201 " distance=2.06 Simple disulfide: pdb=" SG CYS 9 163 " - pdb=" SG CYS 9 201 " distance=2.06 Simple disulfide: pdb=" SG CYS a 163 " - pdb=" SG CYS a 201 " distance=2.06 Simple disulfide: pdb=" SG CYS b 163 " - pdb=" SG CYS b 201 " distance=2.06 Simple disulfide: pdb=" SG CYS c 163 " - pdb=" SG CYS c 201 " distance=2.06 Simple disulfide: pdb=" SG CYS d 163 " - pdb=" SG CYS d 201 " distance=2.06 Simple disulfide: pdb=" SG CYS e 163 " - pdb=" SG CYS e 201 " distance=2.06 Simple disulfide: pdb=" SG CYS f 163 " - pdb=" SG CYS f 201 " distance=2.06 Simple disulfide: pdb=" SG CYS g 163 " - pdb=" SG CYS g 201 " distance=2.06 Simple disulfide: pdb=" SG CYS h 163 " - pdb=" SG CYS h 201 " distance=2.06 Simple disulfide: pdb=" SG CYS i 163 " - pdb=" SG CYS i 201 " distance=2.06 Simple disulfide: pdb=" SG CYS j 163 " - pdb=" SG CYS j 201 " distance=2.06 Simple disulfide: pdb=" SG CYS k 163 " - pdb=" SG CYS k 201 " distance=2.06 Simple disulfide: pdb=" SG CYS l 163 " - pdb=" SG CYS l 201 " distance=2.06 Simple disulfide: pdb=" SG CYS m 163 " - pdb=" SG CYS m 201 " distance=2.06 Simple disulfide: pdb=" SG CYS n 163 " - pdb=" SG CYS n 201 " distance=2.06 Simple disulfide: pdb=" SG CYS o 163 " - pdb=" SG CYS o 201 " distance=2.06 Simple disulfide: pdb=" SG CYS p 163 " - pdb=" SG CYS p 201 " distance=2.06 Simple disulfide: pdb=" SG CYS q 163 " - pdb=" SG CYS q 201 " distance=2.06 Simple disulfide: pdb=" SG CYS r 163 " - pdb=" SG CYS r 201 " distance=2.06 Simple disulfide: pdb=" SG CYS s 163 " - pdb=" SG CYS s 201 " distance=2.06 Simple disulfide: pdb=" SG CYS t 163 " - pdb=" SG CYS t 201 " distance=2.06 Simple disulfide: pdb=" SG CYS u 163 " - pdb=" SG CYS u 201 " distance=2.06 Simple disulfide: pdb=" SG CYS v 163 " - pdb=" SG CYS v 201 " distance=2.06 Simple disulfide: pdb=" SG CYS w 163 " - pdb=" SG CYS w 201 " distance=2.06 Simple disulfide: pdb=" SG CYS x 163 " - pdb=" SG CYS x 201 " distance=2.06 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: 28.66 Conformation dependent library (CDL) restraints added in 10.3 seconds 24000 Ramachandran restraints generated. 12000 Oldfield, 0 Emsley, 12000 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 21720 Finding SS restraints... Secondary structure from input PDB file: 720 helices and 180 sheets defined 61.4% alpha, 12.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 6.29 Creating SS restraints... Processing helix chain 'B' and resid 0 through 9 Processing helix chain 'B' and resid 18 through 32 Processing helix chain 'B' and resid 45 through 54 Processing helix chain 'B' and resid 55 through 60 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 121 Processing helix chain 'B' and resid 130 through 135 Processing helix chain 'B' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL B 139 " --> pdb=" O GLY B 135 " (cutoff:3.500A) removed outlier: 4.100A 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 'A' and resid 0 through 9 Processing helix chain 'A' and resid 18 through 32 Processing helix chain 'A' and resid 45 through 54 Processing helix chain 'A' and resid 55 through 60 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 121 Processing helix chain 'A' and resid 130 through 135 Processing helix chain 'A' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL A 139 " --> pdb=" O GLY A 135 " (cutoff:3.500A) removed outlier: 4.100A 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 'C' and resid 0 through 9 Processing helix chain 'C' and resid 18 through 32 Processing helix chain 'C' and resid 45 through 54 Processing helix chain 'C' and resid 55 through 60 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 121 Processing helix chain 'C' and resid 130 through 135 Processing helix chain 'C' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL C 139 " --> pdb=" O GLY C 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'D' and resid 18 through 32 Processing helix chain 'D' and resid 45 through 54 Processing helix chain 'D' and resid 55 through 60 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 121 Processing helix chain 'D' and resid 130 through 135 Processing helix chain 'D' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL D 139 " --> pdb=" O GLY D 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'E' and resid 18 through 32 Processing helix chain 'E' and resid 45 through 54 Processing helix chain 'E' and resid 55 through 60 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 121 Processing helix chain 'E' and resid 130 through 135 Processing helix chain 'E' and resid 135 through 144 removed outlier: 3.621A pdb=" N VAL E 139 " --> pdb=" O GLY E 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'F' and resid 18 through 32 Processing helix chain 'F' and resid 45 through 54 Processing helix chain 'F' and resid 55 through 60 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 121 Processing helix chain 'F' and resid 130 through 135 Processing helix chain 'F' and resid 135 through 144 removed outlier: 3.621A pdb=" N VAL F 139 " --> pdb=" O GLY F 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'G' and resid 18 through 32 Processing helix chain 'G' and resid 45 through 54 Processing helix chain 'G' and resid 55 through 60 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 121 Processing helix chain 'G' and resid 130 through 135 Processing helix chain 'G' and resid 135 through 144 removed outlier: 3.621A pdb=" N VAL G 139 " --> pdb=" O GLY G 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'H' and resid 18 through 32 Processing helix chain 'H' and resid 45 through 54 Processing helix chain 'H' and resid 55 through 60 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 121 Processing helix chain 'H' and resid 130 through 135 Processing helix chain 'H' and resid 135 through 144 removed outlier: 3.621A pdb=" N VAL H 139 " --> pdb=" O GLY H 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'I' and resid 18 through 32 Processing helix chain 'I' and resid 45 through 54 Processing helix chain 'I' and resid 55 through 60 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 121 Processing helix chain 'I' and resid 130 through 135 Processing helix chain 'I' and resid 135 through 144 removed outlier: 3.621A pdb=" N VAL I 139 " --> pdb=" O GLY I 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'J' and resid 18 through 32 Processing helix chain 'J' and resid 45 through 54 Processing helix chain 'J' and resid 55 through 60 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 121 Processing helix chain 'J' and resid 130 through 135 Processing helix chain 'J' and resid 135 through 144 removed outlier: 3.621A pdb=" N VAL J 139 " --> pdb=" O GLY J 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'K' and resid 18 through 32 Processing helix chain 'K' and resid 45 through 54 Processing helix chain 'K' and resid 55 through 60 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 121 Processing helix chain 'K' and resid 130 through 135 Processing helix chain 'K' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL K 139 " --> pdb=" O GLY K 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'L' and resid 18 through 32 Processing helix chain 'L' and resid 45 through 54 Processing helix chain 'L' and resid 55 through 60 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 121 Processing helix chain 'L' and resid 130 through 135 Processing helix chain 'L' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL L 139 " --> pdb=" O GLY L 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'M' and resid 18 through 32 Processing helix chain 'M' and resid 45 through 54 Processing helix chain 'M' and resid 55 through 60 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 121 Processing helix chain 'M' and resid 130 through 135 Processing helix chain 'M' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL M 139 " --> pdb=" O GLY M 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'N' and resid 18 through 32 Processing helix chain 'N' and resid 45 through 54 Processing helix chain 'N' and resid 55 through 60 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 121 Processing helix chain 'N' and resid 130 through 135 Processing helix chain 'N' and resid 135 through 144 removed outlier: 3.621A pdb=" N VAL N 139 " --> pdb=" O GLY N 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'O' and resid 18 through 32 Processing helix chain 'O' and resid 45 through 54 Processing helix chain 'O' and resid 55 through 60 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 121 Processing helix chain 'O' and resid 130 through 135 Processing helix chain 'O' and resid 135 through 144 removed outlier: 3.621A pdb=" N VAL O 139 " --> pdb=" O GLY O 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'P' and resid 18 through 32 Processing helix chain 'P' and resid 45 through 54 Processing helix chain 'P' and resid 55 through 60 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 121 Processing helix chain 'P' and resid 130 through 135 Processing helix chain 'P' and resid 135 through 144 removed outlier: 3.621A pdb=" N VAL P 139 " --> pdb=" O GLY P 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'Q' and resid 18 through 32 Processing helix chain 'Q' and resid 45 through 54 Processing helix chain 'Q' and resid 55 through 60 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 121 Processing helix chain 'Q' and resid 130 through 135 Processing helix chain 'Q' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL Q 139 " --> pdb=" O GLY Q 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'R' and resid 18 through 32 Processing helix chain 'R' and resid 45 through 54 Processing helix chain 'R' and resid 55 through 60 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 121 Processing helix chain 'R' and resid 130 through 135 Processing helix chain 'R' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL R 139 " --> pdb=" O GLY R 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'S' and resid 18 through 32 Processing helix chain 'S' and resid 45 through 54 Processing helix chain 'S' and resid 55 through 60 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 121 Processing helix chain 'S' and resid 130 through 135 Processing helix chain 'S' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL S 139 " --> pdb=" O GLY S 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'T' and resid 18 through 32 Processing helix chain 'T' and resid 45 through 54 Processing helix chain 'T' and resid 55 through 60 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 121 Processing helix chain 'T' and resid 130 through 135 Processing helix chain 'T' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL T 139 " --> pdb=" O GLY T 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'U' and resid 18 through 32 Processing helix chain 'U' and resid 45 through 54 Processing helix chain 'U' and resid 55 through 60 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 121 Processing helix chain 'U' and resid 130 through 135 Processing helix chain 'U' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL U 139 " --> pdb=" O GLY U 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'V' and resid 18 through 32 Processing helix chain 'V' and resid 45 through 54 Processing helix chain 'V' and resid 55 through 60 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 121 Processing helix chain 'V' and resid 130 through 135 Processing helix chain 'V' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL V 139 " --> pdb=" O GLY V 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'W' and resid 18 through 32 Processing helix chain 'W' and resid 45 through 54 Processing helix chain 'W' and resid 55 through 60 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 121 Processing helix chain 'W' and resid 130 through 135 Processing helix chain 'W' and resid 135 through 144 removed outlier: 3.621A pdb=" N VAL W 139 " --> pdb=" O GLY W 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'X' and resid 18 through 32 Processing helix chain 'X' and resid 45 through 54 Processing helix chain 'X' and resid 55 through 60 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 121 Processing helix chain 'X' and resid 130 through 135 Processing helix chain 'X' and resid 135 through 144 removed outlier: 3.621A pdb=" N VAL X 139 " --> pdb=" O GLY X 135 " (cutoff:3.500A) removed outlier: 4.100A 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 helix chain 'Y' and resid 0 through 9 Processing helix chain 'Y' and resid 18 through 32 Processing helix chain 'Y' and resid 45 through 54 Processing helix chain 'Y' and resid 55 through 60 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 121 Processing helix chain 'Y' and resid 130 through 135 Processing helix chain 'Y' and resid 135 through 144 removed outlier: 3.621A pdb=" N VAL Y 139 " --> pdb=" O GLY Y 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'Z' and resid 18 through 32 Processing helix chain 'Z' and resid 45 through 54 Processing helix chain 'Z' and resid 55 through 60 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 121 Processing helix chain 'Z' and resid 130 through 135 Processing helix chain 'Z' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL Z 139 " --> pdb=" O GLY Z 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain '0' and resid 18 through 32 Processing helix chain '0' and resid 45 through 54 Processing helix chain '0' and resid 55 through 60 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 121 Processing helix chain '0' and resid 130 through 135 Processing helix chain '0' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL 0 139 " --> pdb=" O GLY 0 135 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N GLY 0 144 " --> pdb=" O LYS 0 140 " (cutoff:3.500A) Processing helix chain '0' and resid 161 through 169 Processing helix chain '0' and resid 176 through 181 Processing helix chain '0' and resid 183 through 200 Processing helix chain '1' and resid 0 through 9 Processing helix chain '1' and resid 18 through 32 Processing helix chain '1' and resid 45 through 54 Processing helix chain '1' and resid 55 through 60 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 121 Processing helix chain '1' and resid 130 through 135 Processing helix chain '1' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL 1 139 " --> pdb=" O GLY 1 135 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N GLY 1 144 " --> pdb=" O LYS 1 140 " (cutoff:3.500A) Processing helix chain '1' and resid 161 through 169 Processing helix chain '1' and resid 176 through 181 Processing helix chain '1' and resid 183 through 200 Processing helix chain '2' and resid 0 through 9 Processing helix chain '2' and resid 18 through 32 Processing helix chain '2' and resid 45 through 54 Processing helix chain '2' and resid 55 through 60 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 121 Processing helix chain '2' and resid 130 through 135 Processing helix chain '2' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL 2 139 " --> pdb=" O GLY 2 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain '3' and resid 18 through 32 Processing helix chain '3' and resid 45 through 54 Processing helix chain '3' and resid 55 through 60 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 121 Processing helix chain '3' and resid 130 through 135 Processing helix chain '3' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL 3 139 " --> pdb=" O GLY 3 135 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N GLY 3 144 " --> pdb=" O LYS 3 140 " (cutoff:3.500A) Processing helix chain '3' and resid 161 through 169 Processing helix chain '3' and resid 176 through 181 Processing helix chain '3' and resid 183 through 200 Processing helix chain '4' and resid 0 through 9 Processing helix chain '4' and resid 18 through 32 Processing helix chain '4' and resid 45 through 54 Processing helix chain '4' and resid 55 through 60 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 121 Processing helix chain '4' and resid 130 through 135 Processing helix chain '4' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL 4 139 " --> pdb=" O GLY 4 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain '5' and resid 18 through 32 Processing helix chain '5' and resid 45 through 54 Processing helix chain '5' and resid 55 through 60 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 121 Processing helix chain '5' and resid 130 through 135 Processing helix chain '5' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL 5 139 " --> pdb=" O GLY 5 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain '6' and resid 18 through 32 Processing helix chain '6' and resid 45 through 54 Processing helix chain '6' and resid 55 through 60 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 121 Processing helix chain '6' and resid 130 through 135 Processing helix chain '6' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL 6 139 " --> pdb=" O GLY 6 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain '7' and resid 18 through 32 Processing helix chain '7' and resid 45 through 54 Processing helix chain '7' and resid 55 through 60 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 121 Processing helix chain '7' and resid 130 through 135 Processing helix chain '7' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL 7 139 " --> pdb=" O GLY 7 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain '8' and resid 18 through 32 Processing helix chain '8' and resid 45 through 54 Processing helix chain '8' and resid 55 through 60 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 121 Processing helix chain '8' and resid 130 through 135 Processing helix chain '8' and resid 135 through 144 removed outlier: 3.621A pdb=" N VAL 8 139 " --> pdb=" O GLY 8 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain '9' and resid 18 through 32 Processing helix chain '9' and resid 45 through 54 Processing helix chain '9' and resid 55 through 60 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 121 Processing helix chain '9' and resid 130 through 135 Processing helix chain '9' and resid 135 through 144 removed outlier: 3.621A pdb=" N VAL 9 139 " --> pdb=" O GLY 9 135 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N GLY 9 144 " --> pdb=" O LYS 9 140 " (cutoff:3.500A) Processing helix chain '9' and resid 161 through 169 Processing helix chain '9' and resid 176 through 181 Processing helix chain '9' and resid 183 through 200 Processing helix chain 'a' and resid 0 through 9 Processing helix chain 'a' and resid 18 through 32 Processing helix chain 'a' and resid 45 through 54 Processing helix chain 'a' and resid 55 through 60 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 121 Processing helix chain 'a' and resid 130 through 135 Processing helix chain 'a' and resid 135 through 144 removed outlier: 3.621A pdb=" N VAL a 139 " --> pdb=" O GLY a 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'b' and resid 18 through 32 Processing helix chain 'b' and resid 45 through 54 Processing helix chain 'b' and resid 55 through 60 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 121 Processing helix chain 'b' and resid 130 through 135 Processing helix chain 'b' and resid 135 through 144 removed outlier: 3.621A pdb=" N VAL b 139 " --> pdb=" O GLY b 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'c' and resid 18 through 32 Processing helix chain 'c' and resid 45 through 54 Processing helix chain 'c' and resid 55 through 60 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 121 Processing helix chain 'c' and resid 130 through 135 Processing helix chain 'c' and resid 135 through 144 removed outlier: 3.621A pdb=" N VAL c 139 " --> pdb=" O GLY c 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'd' and resid 18 through 32 Processing helix chain 'd' and resid 45 through 54 Processing helix chain 'd' and resid 55 through 60 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 121 Processing helix chain 'd' and resid 130 through 135 Processing helix chain 'd' and resid 135 through 144 removed outlier: 3.621A pdb=" N VAL d 139 " --> pdb=" O GLY d 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'e' and resid 18 through 32 Processing helix chain 'e' and resid 45 through 54 Processing helix chain 'e' and resid 55 through 60 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 121 Processing helix chain 'e' and resid 130 through 135 Processing helix chain 'e' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL e 139 " --> pdb=" O GLY e 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'f' and resid 18 through 32 Processing helix chain 'f' and resid 45 through 54 Processing helix chain 'f' and resid 55 through 60 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 121 Processing helix chain 'f' and resid 130 through 135 Processing helix chain 'f' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL f 139 " --> pdb=" O GLY f 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'g' and resid 18 through 32 Processing helix chain 'g' and resid 45 through 54 Processing helix chain 'g' and resid 55 through 60 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 121 Processing helix chain 'g' and resid 130 through 135 Processing helix chain 'g' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL g 139 " --> pdb=" O GLY g 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'h' and resid 18 through 32 Processing helix chain 'h' and resid 45 through 54 Processing helix chain 'h' and resid 55 through 60 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 121 Processing helix chain 'h' and resid 130 through 135 Processing helix chain 'h' and resid 135 through 144 removed outlier: 3.621A pdb=" N VAL h 139 " --> pdb=" O GLY h 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'i' and resid 18 through 32 Processing helix chain 'i' and resid 45 through 54 Processing helix chain 'i' and resid 55 through 60 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 121 Processing helix chain 'i' and resid 130 through 135 Processing helix chain 'i' and resid 135 through 144 removed outlier: 3.621A pdb=" N VAL i 139 " --> pdb=" O GLY i 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'j' and resid 18 through 32 Processing helix chain 'j' and resid 45 through 54 Processing helix chain 'j' and resid 55 through 60 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 121 Processing helix chain 'j' and resid 130 through 135 Processing helix chain 'j' and resid 135 through 144 removed outlier: 3.621A pdb=" N VAL j 139 " --> pdb=" O GLY j 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'k' and resid 18 through 32 Processing helix chain 'k' and resid 45 through 54 Processing helix chain 'k' and resid 55 through 60 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 121 Processing helix chain 'k' and resid 130 through 135 Processing helix chain 'k' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL k 139 " --> pdb=" O GLY k 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'l' and resid 18 through 32 Processing helix chain 'l' and resid 45 through 54 Processing helix chain 'l' and resid 55 through 60 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 121 Processing helix chain 'l' and resid 130 through 135 Processing helix chain 'l' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL l 139 " --> pdb=" O GLY l 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'm' and resid 18 through 32 Processing helix chain 'm' and resid 45 through 54 Processing helix chain 'm' and resid 55 through 60 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 121 Processing helix chain 'm' and resid 130 through 135 Processing helix chain 'm' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL m 139 " --> pdb=" O GLY m 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'n' and resid 18 through 32 Processing helix chain 'n' and resid 45 through 54 Processing helix chain 'n' and resid 55 through 60 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 121 Processing helix chain 'n' and resid 130 through 135 Processing helix chain 'n' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL n 139 " --> pdb=" O GLY n 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'o' and resid 18 through 32 Processing helix chain 'o' and resid 45 through 54 Processing helix chain 'o' and resid 55 through 60 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 121 Processing helix chain 'o' and resid 130 through 135 Processing helix chain 'o' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL o 139 " --> pdb=" O GLY o 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'p' and resid 18 through 32 Processing helix chain 'p' and resid 45 through 54 Processing helix chain 'p' and resid 55 through 60 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 121 Processing helix chain 'p' and resid 130 through 135 Processing helix chain 'p' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL p 139 " --> pdb=" O GLY p 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'q' and resid 18 through 32 Processing helix chain 'q' and resid 45 through 54 Processing helix chain 'q' and resid 55 through 60 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 121 Processing helix chain 'q' and resid 130 through 135 Processing helix chain 'q' and resid 135 through 144 removed outlier: 3.621A pdb=" N VAL q 139 " --> pdb=" O GLY q 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'r' and resid 18 through 32 Processing helix chain 'r' and resid 45 through 54 Processing helix chain 'r' and resid 55 through 60 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 121 Processing helix chain 'r' and resid 130 through 135 Processing helix chain 'r' and resid 135 through 144 removed outlier: 3.621A pdb=" N VAL r 139 " --> pdb=" O GLY r 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 's' and resid 18 through 32 Processing helix chain 's' and resid 45 through 54 Processing helix chain 's' and resid 55 through 60 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 121 Processing helix chain 's' and resid 130 through 135 Processing helix chain 's' and resid 135 through 144 removed outlier: 3.621A pdb=" N VAL s 139 " --> pdb=" O GLY s 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 't' and resid 18 through 32 Processing helix chain 't' and resid 45 through 54 Processing helix chain 't' and resid 55 through 60 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 121 Processing helix chain 't' and resid 130 through 135 Processing helix chain 't' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL t 139 " --> pdb=" O GLY t 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'u' and resid 18 through 32 Processing helix chain 'u' and resid 45 through 54 Processing helix chain 'u' and resid 55 through 60 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 121 Processing helix chain 'u' and resid 130 through 135 Processing helix chain 'u' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL u 139 " --> pdb=" O GLY u 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'v' and resid 18 through 32 Processing helix chain 'v' and resid 45 through 54 Processing helix chain 'v' and resid 55 through 60 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 121 Processing helix chain 'v' and resid 130 through 135 Processing helix chain 'v' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL v 139 " --> pdb=" O GLY v 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'w' and resid 18 through 32 Processing helix chain 'w' and resid 45 through 54 Processing helix chain 'w' and resid 55 through 60 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 121 Processing helix chain 'w' and resid 130 through 135 Processing helix chain 'w' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL w 139 " --> pdb=" O GLY w 135 " (cutoff:3.500A) removed outlier: 4.100A 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 0 through 9 Processing helix chain 'x' and resid 18 through 32 Processing helix chain 'x' and resid 45 through 54 Processing helix chain 'x' and resid 55 through 60 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 121 Processing helix chain 'x' and resid 130 through 135 Processing helix chain 'x' and resid 135 through 144 removed outlier: 3.620A pdb=" N VAL x 139 " --> pdb=" O GLY x 135 " (cutoff:3.500A) removed outlier: 4.100A 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= 1, first strand: chain 'B' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE B 10 " --> pdb=" O LEU B 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU B 38 " --> pdb=" O ILE B 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA B 12 " --> pdb=" O GLU B 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR B 40 " --> pdb=" O ALA B 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU B 14 " --> pdb=" O THR B 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL B 11 " --> pdb=" O VAL B 175 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'B' and resid 84 through 86 removed outlier: 6.791A pdb=" N ILE B 85 " --> pdb=" O MET B 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 2 Processing sheet with id= 3, first strand: chain 'B' and resid 108 through 109 Processing sheet with id= 4, first strand: chain 'A' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE A 10 " --> pdb=" O LEU A 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU A 38 " --> pdb=" O ILE A 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA A 12 " --> pdb=" O GLU A 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR A 40 " --> pdb=" O ALA A 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU A 14 " --> pdb=" O THR A 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL A 11 " --> pdb=" O VAL A 175 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'A' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE A 85 " --> pdb=" O MET A 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 5 Processing sheet with id= 6, first strand: chain 'A' and resid 108 through 109 Processing sheet with id= 7, first strand: chain 'C' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE C 10 " --> pdb=" O LEU C 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU C 38 " --> pdb=" O ILE C 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA C 12 " --> pdb=" O GLU C 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR C 40 " --> pdb=" O ALA C 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU C 14 " --> pdb=" O THR C 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL C 11 " --> pdb=" O VAL C 175 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'C' and resid 84 through 86 removed outlier: 6.791A pdb=" N ILE C 85 " --> pdb=" O MET C 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 8 Processing sheet with id= 9, first strand: chain 'C' and resid 108 through 109 Processing sheet with id= 10, first strand: chain 'D' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE D 10 " --> pdb=" O LEU D 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU D 38 " --> pdb=" O ILE D 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA D 12 " --> pdb=" O GLU D 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR D 40 " --> pdb=" O ALA D 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU D 14 " --> pdb=" O THR D 40 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N VAL D 11 " --> pdb=" O VAL D 175 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'D' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE D 85 " --> pdb=" O MET D 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 11 Processing sheet with id= 12, first strand: chain 'D' and resid 108 through 109 Processing sheet with id= 13, first strand: chain 'E' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE E 10 " --> pdb=" O LEU E 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU E 38 " --> pdb=" O ILE E 10 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ALA E 12 " --> pdb=" O GLU E 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N THR E 40 " --> pdb=" O ALA E 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU E 14 " --> pdb=" O THR E 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL E 11 " --> pdb=" O VAL E 175 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'E' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE E 85 " --> pdb=" O MET E 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 14 Processing sheet with id= 15, first strand: chain 'E' and resid 108 through 109 Processing sheet with id= 16, first strand: chain 'F' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE F 10 " --> pdb=" O LEU F 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU F 38 " --> pdb=" O ILE F 10 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ALA F 12 " --> pdb=" O GLU F 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N THR F 40 " --> pdb=" O ALA F 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU F 14 " --> pdb=" O THR F 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL F 11 " --> pdb=" O VAL F 175 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'F' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE F 85 " --> pdb=" O MET F 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 17 Processing sheet with id= 18, first strand: chain 'F' and resid 108 through 109 Processing sheet with id= 19, first strand: chain 'G' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE G 10 " --> pdb=" O LEU G 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU G 38 " --> pdb=" O ILE G 10 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ALA G 12 " --> pdb=" O GLU G 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N THR G 40 " --> pdb=" O ALA G 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU G 14 " --> pdb=" O THR G 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL G 11 " --> pdb=" O VAL G 175 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'G' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE G 85 " --> pdb=" O MET G 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 20 Processing sheet with id= 21, first strand: chain 'G' and resid 108 through 109 Processing sheet with id= 22, first strand: chain 'H' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE H 10 " --> pdb=" O LEU H 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU H 38 " --> pdb=" O ILE H 10 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ALA H 12 " --> pdb=" O GLU H 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR H 40 " --> pdb=" O ALA H 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU H 14 " --> pdb=" O THR H 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL H 11 " --> pdb=" O VAL H 175 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'H' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE H 85 " --> pdb=" O MET H 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 23 Processing sheet with id= 24, first strand: chain 'H' and resid 108 through 109 Processing sheet with id= 25, first strand: chain 'I' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE I 10 " --> pdb=" O LEU I 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU I 38 " --> pdb=" O ILE I 10 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ALA I 12 " --> pdb=" O GLU I 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR I 40 " --> pdb=" O ALA I 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU I 14 " --> pdb=" O THR I 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL I 11 " --> pdb=" O VAL I 175 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'I' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE I 85 " --> pdb=" O MET I 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 26 Processing sheet with id= 27, first strand: chain 'I' and resid 108 through 109 Processing sheet with id= 28, first strand: chain 'J' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE J 10 " --> pdb=" O LEU J 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU J 38 " --> pdb=" O ILE J 10 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ALA J 12 " --> pdb=" O GLU J 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR J 40 " --> pdb=" O ALA J 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU J 14 " --> pdb=" O THR J 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL J 11 " --> pdb=" O VAL J 175 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'J' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE J 85 " --> pdb=" O MET J 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 29 Processing sheet with id= 30, first strand: chain 'J' and resid 108 through 109 Processing sheet with id= 31, first strand: chain 'K' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE K 10 " --> pdb=" O LEU K 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU K 38 " --> pdb=" O ILE K 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA K 12 " --> pdb=" O GLU K 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR K 40 " --> pdb=" O ALA K 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU K 14 " --> pdb=" O THR K 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL K 11 " --> pdb=" O VAL K 175 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'K' and resid 84 through 86 removed outlier: 6.791A pdb=" N ILE K 85 " --> pdb=" O MET K 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 32 Processing sheet with id= 33, first strand: chain 'K' and resid 108 through 109 Processing sheet with id= 34, first strand: chain 'L' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE L 10 " --> pdb=" O LEU L 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU L 38 " --> pdb=" O ILE L 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA L 12 " --> pdb=" O GLU L 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR L 40 " --> pdb=" O ALA L 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU L 14 " --> pdb=" O THR L 40 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N VAL L 11 " --> pdb=" O VAL L 175 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'L' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE L 85 " --> pdb=" O MET L 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 35 Processing sheet with id= 36, first strand: chain 'L' and resid 108 through 109 Processing sheet with id= 37, first strand: chain 'M' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE M 10 " --> pdb=" O LEU M 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU M 38 " --> pdb=" O ILE M 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA M 12 " --> pdb=" O GLU M 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR M 40 " --> pdb=" O ALA M 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU M 14 " --> pdb=" O THR M 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL M 11 " --> pdb=" O VAL M 175 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'M' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE M 85 " --> pdb=" O MET M 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 38 Processing sheet with id= 39, first strand: chain 'M' and resid 108 through 109 Processing sheet with id= 40, first strand: chain 'N' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE N 10 " --> pdb=" O LEU N 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU N 38 " --> pdb=" O ILE N 10 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ALA N 12 " --> pdb=" O GLU N 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N THR N 40 " --> pdb=" O ALA N 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU N 14 " --> pdb=" O THR N 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL N 11 " --> pdb=" O VAL N 175 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'N' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE N 85 " --> pdb=" O MET N 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 41 Processing sheet with id= 42, first strand: chain 'N' and resid 108 through 109 Processing sheet with id= 43, first strand: chain 'O' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE O 10 " --> pdb=" O LEU O 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU O 38 " --> pdb=" O ILE O 10 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ALA O 12 " --> pdb=" O GLU O 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N THR O 40 " --> pdb=" O ALA O 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU O 14 " --> pdb=" O THR O 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL O 11 " --> pdb=" O VAL O 175 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'O' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE O 85 " --> pdb=" O MET O 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 44 Processing sheet with id= 45, first strand: chain 'O' and resid 108 through 109 Processing sheet with id= 46, first strand: chain 'P' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE P 10 " --> pdb=" O LEU P 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU P 38 " --> pdb=" O ILE P 10 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ALA P 12 " --> pdb=" O GLU P 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N THR P 40 " --> pdb=" O ALA P 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU P 14 " --> pdb=" O THR P 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL P 11 " --> pdb=" O VAL P 175 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'P' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE P 85 " --> pdb=" O MET P 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 47 Processing sheet with id= 48, first strand: chain 'P' and resid 108 through 109 Processing sheet with id= 49, first strand: chain 'Q' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE Q 10 " --> pdb=" O LEU Q 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU Q 38 " --> pdb=" O ILE Q 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA Q 12 " --> pdb=" O GLU Q 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR Q 40 " --> pdb=" O ALA Q 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU Q 14 " --> pdb=" O THR Q 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL Q 11 " --> pdb=" O VAL Q 175 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'Q' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE Q 85 " --> pdb=" O MET Q 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 50 Processing sheet with id= 51, first strand: chain 'Q' and resid 108 through 109 Processing sheet with id= 52, first strand: chain 'R' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE R 10 " --> pdb=" O LEU R 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU R 38 " --> pdb=" O ILE R 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA R 12 " --> pdb=" O GLU R 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR R 40 " --> pdb=" O ALA R 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU R 14 " --> pdb=" O THR R 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL R 11 " --> pdb=" O VAL R 175 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'R' and resid 84 through 86 removed outlier: 6.791A pdb=" N ILE R 85 " --> pdb=" O MET R 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 53 Processing sheet with id= 54, first strand: chain 'R' and resid 108 through 109 Processing sheet with id= 55, first strand: chain 'S' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE S 10 " --> pdb=" O LEU S 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU S 38 " --> pdb=" O ILE S 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA S 12 " --> pdb=" O GLU S 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR S 40 " --> pdb=" O ALA S 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU S 14 " --> pdb=" O THR S 40 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N VAL S 11 " --> pdb=" O VAL S 175 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'S' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE S 85 " --> pdb=" O MET S 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 56 Processing sheet with id= 57, first strand: chain 'S' and resid 108 through 109 Processing sheet with id= 58, first strand: chain 'T' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE T 10 " --> pdb=" O LEU T 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU T 38 " --> pdb=" O ILE T 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA T 12 " --> pdb=" O GLU T 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR T 40 " --> pdb=" O ALA T 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU T 14 " --> pdb=" O THR T 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL T 11 " --> pdb=" O VAL T 175 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'T' and resid 84 through 86 removed outlier: 6.791A pdb=" N ILE T 85 " --> pdb=" O MET T 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 59 Processing sheet with id= 60, first strand: chain 'T' and resid 108 through 109 Processing sheet with id= 61, first strand: chain 'U' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE U 10 " --> pdb=" O LEU U 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU U 38 " --> pdb=" O ILE U 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA U 12 " --> pdb=" O GLU U 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR U 40 " --> pdb=" O ALA U 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU U 14 " --> pdb=" O THR U 40 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N VAL U 11 " --> pdb=" O VAL U 175 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'U' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE U 85 " --> pdb=" O MET U 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 62 Processing sheet with id= 63, first strand: chain 'U' and resid 108 through 109 Processing sheet with id= 64, first strand: chain 'V' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE V 10 " --> pdb=" O LEU V 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU V 38 " --> pdb=" O ILE V 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA V 12 " --> pdb=" O GLU V 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR V 40 " --> pdb=" O ALA V 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU V 14 " --> pdb=" O THR V 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL V 11 " --> pdb=" O VAL V 175 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'V' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE V 85 " --> pdb=" O MET V 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 65 Processing sheet with id= 66, first strand: chain 'V' and resid 108 through 109 Processing sheet with id= 67, first strand: chain 'W' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE W 10 " --> pdb=" O LEU W 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU W 38 " --> pdb=" O ILE W 10 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ALA W 12 " --> pdb=" O GLU W 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR W 40 " --> pdb=" O ALA W 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU W 14 " --> pdb=" O THR W 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL W 11 " --> pdb=" O VAL W 175 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'W' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE W 85 " --> pdb=" O MET W 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 68 Processing sheet with id= 69, first strand: chain 'W' and resid 108 through 109 Processing sheet with id= 70, first strand: chain 'X' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE X 10 " --> pdb=" O LEU X 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU X 38 " --> pdb=" O ILE X 10 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ALA X 12 " --> pdb=" O GLU X 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR X 40 " --> pdb=" O ALA X 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU X 14 " --> pdb=" O THR X 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL X 11 " --> pdb=" O VAL X 175 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'X' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE X 85 " --> pdb=" O MET X 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 71 Processing sheet with id= 72, first strand: chain 'X' and resid 108 through 109 Processing sheet with id= 73, first strand: chain 'Y' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE Y 10 " --> pdb=" O LEU Y 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU Y 38 " --> pdb=" O ILE Y 10 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ALA Y 12 " --> pdb=" O GLU Y 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR Y 40 " --> pdb=" O ALA Y 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU Y 14 " --> pdb=" O THR Y 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL Y 11 " --> pdb=" O VAL Y 175 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'Y' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE Y 85 " --> pdb=" O MET Y 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 74 Processing sheet with id= 75, first strand: chain 'Y' and resid 108 through 109 Processing sheet with id= 76, first strand: chain 'Z' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE Z 10 " --> pdb=" O LEU Z 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU Z 38 " --> pdb=" O ILE Z 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA Z 12 " --> pdb=" O GLU Z 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR Z 40 " --> pdb=" O ALA Z 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU Z 14 " --> pdb=" O THR Z 40 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N VAL Z 11 " --> pdb=" O VAL Z 175 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'Z' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE Z 85 " --> pdb=" O MET Z 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 77 Processing sheet with id= 78, first strand: chain 'Z' and resid 108 through 109 Processing sheet with id= 79, first strand: chain '0' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE 0 10 " --> pdb=" O LEU 0 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU 0 38 " --> pdb=" O ILE 0 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA 0 12 " --> pdb=" O GLU 0 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR 0 40 " --> pdb=" O ALA 0 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU 0 14 " --> pdb=" O THR 0 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL 0 11 " --> pdb=" O VAL 0 175 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain '0' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE 0 85 " --> pdb=" O MET 0 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 80 Processing sheet with id= 81, first strand: chain '0' and resid 108 through 109 Processing sheet with id= 82, first strand: chain '1' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE 1 10 " --> pdb=" O LEU 1 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU 1 38 " --> pdb=" O ILE 1 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA 1 12 " --> pdb=" O GLU 1 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR 1 40 " --> pdb=" O ALA 1 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU 1 14 " --> pdb=" O THR 1 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL 1 11 " --> pdb=" O VAL 1 175 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain '1' and resid 84 through 86 removed outlier: 6.791A pdb=" N ILE 1 85 " --> pdb=" O MET 1 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 83 Processing sheet with id= 84, first strand: chain '1' and resid 108 through 109 Processing sheet with id= 85, first strand: chain '2' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE 2 10 " --> pdb=" O LEU 2 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU 2 38 " --> pdb=" O ILE 2 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA 2 12 " --> pdb=" O GLU 2 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR 2 40 " --> pdb=" O ALA 2 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU 2 14 " --> pdb=" O THR 2 40 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N VAL 2 11 " --> pdb=" O VAL 2 175 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain '2' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE 2 85 " --> pdb=" O MET 2 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 86 Processing sheet with id= 87, first strand: chain '2' and resid 108 through 109 Processing sheet with id= 88, first strand: chain '3' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE 3 10 " --> pdb=" O LEU 3 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU 3 38 " --> pdb=" O ILE 3 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA 3 12 " --> pdb=" O GLU 3 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR 3 40 " --> pdb=" O ALA 3 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU 3 14 " --> pdb=" O THR 3 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL 3 11 " --> pdb=" O VAL 3 175 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain '3' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE 3 85 " --> pdb=" O MET 3 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 89 Processing sheet with id= 90, first strand: chain '3' and resid 108 through 109 Processing sheet with id= 91, first strand: chain '4' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE 4 10 " --> pdb=" O LEU 4 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU 4 38 " --> pdb=" O ILE 4 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA 4 12 " --> pdb=" O GLU 4 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR 4 40 " --> pdb=" O ALA 4 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU 4 14 " --> pdb=" O THR 4 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL 4 11 " --> pdb=" O VAL 4 175 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain '4' and resid 84 through 86 removed outlier: 6.791A pdb=" N ILE 4 85 " --> pdb=" O MET 4 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 92 Processing sheet with id= 93, first strand: chain '4' and resid 108 through 109 Processing sheet with id= 94, first strand: chain '5' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE 5 10 " --> pdb=" O LEU 5 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU 5 38 " --> pdb=" O ILE 5 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA 5 12 " --> pdb=" O GLU 5 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR 5 40 " --> pdb=" O ALA 5 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU 5 14 " --> pdb=" O THR 5 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL 5 11 " --> pdb=" O VAL 5 175 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain '5' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE 5 85 " --> pdb=" O MET 5 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 95 Processing sheet with id= 96, first strand: chain '5' and resid 108 through 109 Processing sheet with id= 97, first strand: chain '6' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE 6 10 " --> pdb=" O LEU 6 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU 6 38 " --> pdb=" O ILE 6 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA 6 12 " --> pdb=" O GLU 6 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR 6 40 " --> pdb=" O ALA 6 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU 6 14 " --> pdb=" O THR 6 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL 6 11 " --> pdb=" O VAL 6 175 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain '6' and resid 84 through 86 removed outlier: 6.791A pdb=" N ILE 6 85 " --> pdb=" O MET 6 106 " (cutoff:3.500A) No H-bonds generated for sheet with id= 98 Processing sheet with id= 99, first strand: chain '6' and resid 108 through 109 Processing sheet with id=100, first strand: chain '7' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE 7 10 " --> pdb=" O LEU 7 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU 7 38 " --> pdb=" O ILE 7 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA 7 12 " --> pdb=" O GLU 7 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR 7 40 " --> pdb=" O ALA 7 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU 7 14 " --> pdb=" O THR 7 40 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N VAL 7 11 " --> pdb=" O VAL 7 175 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain '7' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE 7 85 " --> pdb=" O MET 7 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=101 Processing sheet with id=102, first strand: chain '7' and resid 108 through 109 Processing sheet with id=103, first strand: chain '8' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE 8 10 " --> pdb=" O LEU 8 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU 8 38 " --> pdb=" O ILE 8 10 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ALA 8 12 " --> pdb=" O GLU 8 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N THR 8 40 " --> pdb=" O ALA 8 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU 8 14 " --> pdb=" O THR 8 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL 8 11 " --> pdb=" O VAL 8 175 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain '8' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE 8 85 " --> pdb=" O MET 8 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=104 Processing sheet with id=105, first strand: chain '8' and resid 108 through 109 Processing sheet with id=106, first strand: chain '9' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE 9 10 " --> pdb=" O LEU 9 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU 9 38 " --> pdb=" O ILE 9 10 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ALA 9 12 " --> pdb=" O GLU 9 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N THR 9 40 " --> pdb=" O ALA 9 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU 9 14 " --> pdb=" O THR 9 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL 9 11 " --> pdb=" O VAL 9 175 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain '9' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE 9 85 " --> pdb=" O MET 9 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=107 Processing sheet with id=108, first strand: chain '9' and resid 108 through 109 Processing sheet with id=109, first strand: chain 'a' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE a 10 " --> pdb=" O LEU a 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU a 38 " --> pdb=" O ILE a 10 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ALA a 12 " --> pdb=" O GLU a 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N THR a 40 " --> pdb=" O ALA a 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU a 14 " --> pdb=" O THR a 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL a 11 " --> pdb=" O VAL a 175 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain 'a' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE a 85 " --> pdb=" O MET a 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=110 Processing sheet with id=111, first strand: chain 'a' and resid 108 through 109 Processing sheet with id=112, first strand: chain 'b' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE b 10 " --> pdb=" O LEU b 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU b 38 " --> pdb=" O ILE b 10 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ALA b 12 " --> pdb=" O GLU b 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR b 40 " --> pdb=" O ALA b 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU b 14 " --> pdb=" O THR b 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL b 11 " --> pdb=" O VAL b 175 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain 'b' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE b 85 " --> pdb=" O MET b 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=113 Processing sheet with id=114, first strand: chain 'b' and resid 108 through 109 Processing sheet with id=115, first strand: chain 'c' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE c 10 " --> pdb=" O LEU c 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU c 38 " --> pdb=" O ILE c 10 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ALA c 12 " --> pdb=" O GLU c 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR c 40 " --> pdb=" O ALA c 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU c 14 " --> pdb=" O THR c 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL c 11 " --> pdb=" O VAL c 175 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain 'c' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE c 85 " --> pdb=" O MET c 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=116 Processing sheet with id=117, first strand: chain 'c' and resid 108 through 109 Processing sheet with id=118, first strand: chain 'd' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE d 10 " --> pdb=" O LEU d 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU d 38 " --> pdb=" O ILE d 10 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ALA d 12 " --> pdb=" O GLU d 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR d 40 " --> pdb=" O ALA d 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU d 14 " --> pdb=" O THR d 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL d 11 " --> pdb=" O VAL d 175 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain 'd' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE d 85 " --> pdb=" O MET d 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=119 Processing sheet with id=120, first strand: chain 'd' and resid 108 through 109 Processing sheet with id=121, first strand: chain 'e' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE e 10 " --> pdb=" O LEU e 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU e 38 " --> pdb=" O ILE e 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA e 12 " --> pdb=" O GLU e 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR e 40 " --> pdb=" O ALA e 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU e 14 " --> pdb=" O THR e 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL e 11 " --> pdb=" O VAL e 175 " (cutoff:3.500A) Processing sheet with id=122, first strand: chain 'e' and resid 84 through 86 removed outlier: 6.791A pdb=" N ILE e 85 " --> pdb=" O MET e 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=122 Processing sheet with id=123, first strand: chain 'e' and resid 108 through 109 Processing sheet with id=124, first strand: chain 'f' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE f 10 " --> pdb=" O LEU f 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU f 38 " --> pdb=" O ILE f 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA f 12 " --> pdb=" O GLU f 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR f 40 " --> pdb=" O ALA f 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU f 14 " --> pdb=" O THR f 40 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N VAL f 11 " --> pdb=" O VAL f 175 " (cutoff:3.500A) Processing sheet with id=125, first strand: chain 'f' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE f 85 " --> pdb=" O MET f 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=125 Processing sheet with id=126, first strand: chain 'f' and resid 108 through 109 Processing sheet with id=127, first strand: chain 'g' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE g 10 " --> pdb=" O LEU g 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU g 38 " --> pdb=" O ILE g 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA g 12 " --> pdb=" O GLU g 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR g 40 " --> pdb=" O ALA g 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU g 14 " --> pdb=" O THR g 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL g 11 " --> pdb=" O VAL g 175 " (cutoff:3.500A) Processing sheet with id=128, first strand: chain 'g' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE g 85 " --> pdb=" O MET g 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=128 Processing sheet with id=129, first strand: chain 'g' and resid 108 through 109 Processing sheet with id=130, first strand: chain 'h' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE h 10 " --> pdb=" O LEU h 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU h 38 " --> pdb=" O ILE h 10 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ALA h 12 " --> pdb=" O GLU h 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N THR h 40 " --> pdb=" O ALA h 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU h 14 " --> pdb=" O THR h 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL h 11 " --> pdb=" O VAL h 175 " (cutoff:3.500A) Processing sheet with id=131, first strand: chain 'h' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE h 85 " --> pdb=" O MET h 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=131 Processing sheet with id=132, first strand: chain 'h' and resid 108 through 109 Processing sheet with id=133, first strand: chain 'i' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE i 10 " --> pdb=" O LEU i 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU i 38 " --> pdb=" O ILE i 10 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ALA i 12 " --> pdb=" O GLU i 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N THR i 40 " --> pdb=" O ALA i 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU i 14 " --> pdb=" O THR i 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL i 11 " --> pdb=" O VAL i 175 " (cutoff:3.500A) Processing sheet with id=134, first strand: chain 'i' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE i 85 " --> pdb=" O MET i 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=134 Processing sheet with id=135, first strand: chain 'i' and resid 108 through 109 Processing sheet with id=136, first strand: chain 'j' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE j 10 " --> pdb=" O LEU j 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU j 38 " --> pdb=" O ILE j 10 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ALA j 12 " --> pdb=" O GLU j 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N THR j 40 " --> pdb=" O ALA j 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU j 14 " --> pdb=" O THR j 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL j 11 " --> pdb=" O VAL j 175 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain 'j' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE j 85 " --> pdb=" O MET j 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=137 Processing sheet with id=138, first strand: chain 'j' and resid 108 through 109 Processing sheet with id=139, first strand: chain 'k' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE k 10 " --> pdb=" O LEU k 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU k 38 " --> pdb=" O ILE k 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA k 12 " --> pdb=" O GLU k 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR k 40 " --> pdb=" O ALA k 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU k 14 " --> pdb=" O THR k 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL k 11 " --> pdb=" O VAL k 175 " (cutoff:3.500A) Processing sheet with id=140, first strand: chain 'k' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE k 85 " --> pdb=" O MET k 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=140 Processing sheet with id=141, first strand: chain 'k' and resid 108 through 109 Processing sheet with id=142, first strand: chain 'l' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE l 10 " --> pdb=" O LEU l 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU l 38 " --> pdb=" O ILE l 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA l 12 " --> pdb=" O GLU l 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR l 40 " --> pdb=" O ALA l 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU l 14 " --> pdb=" O THR l 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL l 11 " --> pdb=" O VAL l 175 " (cutoff:3.500A) Processing sheet with id=143, first strand: chain 'l' and resid 84 through 86 removed outlier: 6.791A pdb=" N ILE l 85 " --> pdb=" O MET l 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=143 Processing sheet with id=144, first strand: chain 'l' and resid 108 through 109 Processing sheet with id=145, first strand: chain 'm' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE m 10 " --> pdb=" O LEU m 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU m 38 " --> pdb=" O ILE m 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA m 12 " --> pdb=" O GLU m 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR m 40 " --> pdb=" O ALA m 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU m 14 " --> pdb=" O THR m 40 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N VAL m 11 " --> pdb=" O VAL m 175 " (cutoff:3.500A) Processing sheet with id=146, first strand: chain 'm' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE m 85 " --> pdb=" O MET m 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=146 Processing sheet with id=147, first strand: chain 'm' and resid 108 through 109 Processing sheet with id=148, first strand: chain 'n' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE n 10 " --> pdb=" O LEU n 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU n 38 " --> pdb=" O ILE n 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA n 12 " --> pdb=" O GLU n 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR n 40 " --> pdb=" O ALA n 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU n 14 " --> pdb=" O THR n 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL n 11 " --> pdb=" O VAL n 175 " (cutoff:3.500A) Processing sheet with id=149, first strand: chain 'n' and resid 84 through 86 removed outlier: 6.791A pdb=" N ILE n 85 " --> pdb=" O MET n 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=149 Processing sheet with id=150, first strand: chain 'n' and resid 108 through 109 Processing sheet with id=151, first strand: chain 'o' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE o 10 " --> pdb=" O LEU o 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU o 38 " --> pdb=" O ILE o 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA o 12 " --> pdb=" O GLU o 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR o 40 " --> pdb=" O ALA o 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU o 14 " --> pdb=" O THR o 40 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N VAL o 11 " --> pdb=" O VAL o 175 " (cutoff:3.500A) Processing sheet with id=152, first strand: chain 'o' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE o 85 " --> pdb=" O MET o 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=152 Processing sheet with id=153, first strand: chain 'o' and resid 108 through 109 Processing sheet with id=154, first strand: chain 'p' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE p 10 " --> pdb=" O LEU p 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU p 38 " --> pdb=" O ILE p 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA p 12 " --> pdb=" O GLU p 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR p 40 " --> pdb=" O ALA p 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU p 14 " --> pdb=" O THR p 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL p 11 " --> pdb=" O VAL p 175 " (cutoff:3.500A) Processing sheet with id=155, first strand: chain 'p' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE p 85 " --> pdb=" O MET p 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=155 Processing sheet with id=156, first strand: chain 'p' and resid 108 through 109 Processing sheet with id=157, first strand: chain 'q' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE q 10 " --> pdb=" O LEU q 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU q 38 " --> pdb=" O ILE q 10 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ALA q 12 " --> pdb=" O GLU q 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR q 40 " --> pdb=" O ALA q 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU q 14 " --> pdb=" O THR q 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL q 11 " --> pdb=" O VAL q 175 " (cutoff:3.500A) Processing sheet with id=158, first strand: chain 'q' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE q 85 " --> pdb=" O MET q 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=158 Processing sheet with id=159, first strand: chain 'q' and resid 108 through 109 Processing sheet with id=160, first strand: chain 'r' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE r 10 " --> pdb=" O LEU r 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU r 38 " --> pdb=" O ILE r 10 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ALA r 12 " --> pdb=" O GLU r 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR r 40 " --> pdb=" O ALA r 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU r 14 " --> pdb=" O THR r 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL r 11 " --> pdb=" O VAL r 175 " (cutoff:3.500A) Processing sheet with id=161, first strand: chain 'r' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE r 85 " --> pdb=" O MET r 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=161 Processing sheet with id=162, first strand: chain 'r' and resid 108 through 109 Processing sheet with id=163, first strand: chain 's' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE s 10 " --> pdb=" O LEU s 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU s 38 " --> pdb=" O ILE s 10 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ALA s 12 " --> pdb=" O GLU s 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR s 40 " --> pdb=" O ALA s 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU s 14 " --> pdb=" O THR s 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL s 11 " --> pdb=" O VAL s 175 " (cutoff:3.500A) Processing sheet with id=164, first strand: chain 's' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE s 85 " --> pdb=" O MET s 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=164 Processing sheet with id=165, first strand: chain 's' and resid 108 through 109 Processing sheet with id=166, first strand: chain 't' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE t 10 " --> pdb=" O LEU t 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU t 38 " --> pdb=" O ILE t 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA t 12 " --> pdb=" O GLU t 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR t 40 " --> pdb=" O ALA t 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU t 14 " --> pdb=" O THR t 40 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N VAL t 11 " --> pdb=" O VAL t 175 " (cutoff:3.500A) Processing sheet with id=167, first strand: chain 't' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE t 85 " --> pdb=" O MET t 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=167 Processing sheet with id=168, first strand: chain 't' and resid 108 through 109 Processing sheet with id=169, first strand: chain 'u' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE u 10 " --> pdb=" O LEU u 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU u 38 " --> pdb=" O ILE u 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA u 12 " --> pdb=" O GLU u 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR u 40 " --> pdb=" O ALA u 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU u 14 " --> pdb=" O THR u 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL u 11 " --> pdb=" O VAL u 175 " (cutoff:3.500A) Processing sheet with id=170, first strand: chain 'u' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE u 85 " --> pdb=" O MET u 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=170 Processing sheet with id=171, first strand: chain 'u' and resid 108 through 109 Processing sheet with id=172, first strand: chain 'v' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE v 10 " --> pdb=" O LEU v 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU v 38 " --> pdb=" O ILE v 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA v 12 " --> pdb=" O GLU v 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR v 40 " --> pdb=" O ALA v 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU v 14 " --> pdb=" O THR v 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL v 11 " --> pdb=" O VAL v 175 " (cutoff:3.500A) Processing sheet with id=173, first strand: chain 'v' and resid 84 through 86 removed outlier: 6.791A pdb=" N ILE v 85 " --> pdb=" O MET v 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=173 Processing sheet with id=174, first strand: chain 'v' and resid 108 through 109 Processing sheet with id=175, first strand: chain 'w' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE w 10 " --> pdb=" O LEU w 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU w 38 " --> pdb=" O ILE w 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA w 12 " --> pdb=" O GLU w 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR w 40 " --> pdb=" O ALA w 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU w 14 " --> pdb=" O THR w 40 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N VAL w 11 " --> pdb=" O VAL w 175 " (cutoff:3.500A) Processing sheet with id=176, first strand: chain 'w' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE w 85 " --> pdb=" O MET w 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=176 Processing sheet with id=177, first strand: chain 'w' and resid 108 through 109 Processing sheet with id=178, first strand: chain 'x' and resid 62 through 66 removed outlier: 6.855A pdb=" N ILE x 10 " --> pdb=" O LEU x 36 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N GLU x 38 " --> pdb=" O ILE x 10 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA x 12 " --> pdb=" O GLU x 38 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR x 40 " --> pdb=" O ALA x 12 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU x 14 " --> pdb=" O THR x 40 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL x 11 " --> pdb=" O VAL x 175 " (cutoff:3.500A) Processing sheet with id=179, first strand: chain 'x' and resid 84 through 86 removed outlier: 6.790A pdb=" N ILE x 85 " --> pdb=" O MET x 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=179 Processing sheet with id=180, first strand: chain 'x' and resid 108 through 109 4980 hydrogen bonds defined for protein. 14400 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: 55.04 Time building geometry restraints manager: 31.49 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.32: 15648 1.32 - 1.45: 22032 1.45 - 1.58: 54180 1.58 - 1.71: 120 1.71 - 1.84: 720 Bond restraints: 92700 Sorted by residual: bond pdb=" CA GLU Z 2 " pdb=" C GLU Z 2 " ideal model delta sigma weight residual 1.523 1.455 0.068 1.30e-02 5.92e+03 2.77e+01 bond pdb=" CA GLU 7 2 " pdb=" C GLU 7 2 " ideal model delta sigma weight residual 1.523 1.455 0.068 1.30e-02 5.92e+03 2.77e+01 bond pdb=" CA GLU w 2 " pdb=" C GLU w 2 " ideal model delta sigma weight residual 1.523 1.455 0.068 1.30e-02 5.92e+03 2.77e+01 bond pdb=" CA GLU 2 2 " pdb=" C GLU 2 2 " ideal model delta sigma weight residual 1.523 1.455 0.068 1.30e-02 5.92e+03 2.77e+01 bond pdb=" CA GLU t 2 " pdb=" C GLU t 2 " ideal model delta sigma weight residual 1.523 1.455 0.068 1.30e-02 5.92e+03 2.77e+01 ... (remaining 92695 not shown) Histogram of bond angle deviations from ideal: 100.08 - 106.87: 3612 106.87 - 113.66: 50700 113.66 - 120.45: 36648 120.45 - 127.23: 33300 127.23 - 134.02: 780 Bond angle restraints: 125040 Sorted by residual: angle pdb=" N GLU p 2 " pdb=" CA GLU p 2 " pdb=" CB GLU p 2 " ideal model delta sigma weight residual 110.12 103.21 6.91 1.47e+00 4.63e-01 2.21e+01 angle pdb=" N GLU k 2 " pdb=" CA GLU k 2 " pdb=" CB GLU k 2 " ideal model delta sigma weight residual 110.12 103.21 6.91 1.47e+00 4.63e-01 2.21e+01 angle pdb=" N GLU A 2 " pdb=" CA GLU A 2 " pdb=" CB GLU A 2 " ideal model delta sigma weight residual 110.12 103.21 6.91 1.47e+00 4.63e-01 2.21e+01 angle pdb=" N GLU x 2 " pdb=" CA GLU x 2 " pdb=" CB GLU x 2 " ideal model delta sigma weight residual 110.12 103.21 6.91 1.47e+00 4.63e-01 2.21e+01 angle pdb=" N GLU 0 2 " pdb=" CA GLU 0 2 " pdb=" CB GLU 0 2 " ideal model delta sigma weight residual 110.12 103.21 6.91 1.47e+00 4.63e-01 2.21e+01 ... (remaining 125035 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.80: 50316 15.80 - 31.60: 3684 31.60 - 47.40: 1380 47.40 - 63.20: 360 63.20 - 79.00: 180 Dihedral angle restraints: 55920 sinusoidal: 22080 harmonic: 33840 Sorted by residual: dihedral pdb=" C VAL k 162 " pdb=" N VAL k 162 " pdb=" CA VAL k 162 " pdb=" CB VAL k 162 " ideal model delta harmonic sigma weight residual -122.00 -131.99 9.99 0 2.50e+00 1.60e-01 1.60e+01 dihedral pdb=" C VAL 5 162 " pdb=" N VAL 5 162 " pdb=" CA VAL 5 162 " pdb=" CB VAL 5 162 " ideal model delta harmonic sigma weight residual -122.00 -131.99 9.99 0 2.50e+00 1.60e-01 1.60e+01 dihedral pdb=" C VAL p 162 " pdb=" N VAL p 162 " pdb=" CA VAL p 162 " pdb=" CB VAL p 162 " ideal model delta harmonic sigma weight residual -122.00 -131.99 9.99 0 2.50e+00 1.60e-01 1.60e+01 ... (remaining 55917 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.066: 7476 0.066 - 0.132: 3876 0.132 - 0.198: 1932 0.198 - 0.264: 756 0.264 - 0.330: 600 Chirality restraints: 14640 Sorted by residual: chirality pdb=" CA ASN T 161 " pdb=" N ASN T 161 " pdb=" C ASN T 161 " pdb=" CB ASN T 161 " both_signs ideal model delta sigma weight residual False 2.51 2.18 0.33 2.00e-01 2.50e+01 2.72e+00 chirality pdb=" CA ASN C 161 " pdb=" N ASN C 161 " pdb=" C ASN C 161 " pdb=" CB ASN C 161 " both_signs ideal model delta sigma weight residual False 2.51 2.18 0.33 2.00e-01 2.50e+01 2.72e+00 chirality pdb=" CA ASN 4 161 " pdb=" N ASN 4 161 " pdb=" C ASN 4 161 " pdb=" CB ASN 4 161 " both_signs ideal model delta sigma weight residual False 2.51 2.18 0.33 2.00e-01 2.50e+01 2.72e+00 ... (remaining 14637 not shown) Planarity restraints: 15780 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR 9 105 " 0.019 2.00e-02 2.50e+03 1.60e-02 5.11e+00 pdb=" CG TYR 9 105 " -0.027 2.00e-02 2.50e+03 pdb=" CD1 TYR 9 105 " 0.009 2.00e-02 2.50e+03 pdb=" CD2 TYR 9 105 " -0.017 2.00e-02 2.50e+03 pdb=" CE1 TYR 9 105 " -0.010 2.00e-02 2.50e+03 pdb=" CE2 TYR 9 105 " 0.016 2.00e-02 2.50e+03 pdb=" CZ TYR 9 105 " 0.014 2.00e-02 2.50e+03 pdb=" OH TYR 9 105 " -0.004 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR j 105 " 0.019 2.00e-02 2.50e+03 1.60e-02 5.11e+00 pdb=" CG TYR j 105 " -0.027 2.00e-02 2.50e+03 pdb=" CD1 TYR j 105 " 0.009 2.00e-02 2.50e+03 pdb=" CD2 TYR j 105 " -0.017 2.00e-02 2.50e+03 pdb=" CE1 TYR j 105 " -0.010 2.00e-02 2.50e+03 pdb=" CE2 TYR j 105 " 0.016 2.00e-02 2.50e+03 pdb=" CZ TYR j 105 " 0.014 2.00e-02 2.50e+03 pdb=" OH TYR j 105 " -0.004 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR N 105 " 0.019 2.00e-02 2.50e+03 1.60e-02 5.11e+00 pdb=" CG TYR N 105 " -0.027 2.00e-02 2.50e+03 pdb=" CD1 TYR N 105 " 0.009 2.00e-02 2.50e+03 pdb=" CD2 TYR N 105 " -0.017 2.00e-02 2.50e+03 pdb=" CE1 TYR N 105 " -0.010 2.00e-02 2.50e+03 pdb=" CE2 TYR N 105 " 0.016 2.00e-02 2.50e+03 pdb=" CZ TYR N 105 " 0.014 2.00e-02 2.50e+03 pdb=" OH TYR N 105 " -0.004 2.00e-02 2.50e+03 ... (remaining 15777 not shown) Histogram of nonbonded interaction distances: 2.03 - 2.60: 270 2.60 - 3.18: 76410 3.18 - 3.75: 144462 3.75 - 4.33: 210270 4.33 - 4.90: 332514 Nonbonded interactions: 763926 Sorted by model distance: nonbonded pdb=" CD1 LEU D 31 " pdb=" CD1 LEU W 31 " model vdw 2.031 3.880 nonbonded pdb=" CD1 LEU L 31 " pdb=" CD1 LEU b 31 " model vdw 2.031 3.880 nonbonded pdb=" CD1 LEU Z 31 " pdb=" CD1 LEU r 31 " model vdw 2.031 3.880 nonbonded pdb=" CD1 LEU I 31 " pdb=" CD1 LEU o 31 " model vdw 2.031 3.880 nonbonded pdb=" CD1 LEU 7 31 " pdb=" CD1 LEU q 31 " model vdw 2.031 3.880 ... (remaining 763921 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 Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 420 5.16 5 C 59220 2.51 5 N 14940 2.21 5 O 16380 1.98 5 sf(0) = scattering factor at diffraction angle 0. 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: 2.140 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.060 Extract box with map and model: 10.890 Check model and map are aligned: 0.990 Convert atoms to be neutral: 0.590 Process input model: 201.300 Find NCS groups from input model: 5.030 Set up NCS constraints: 1.170 Set refine NCS operators: 0.000 Set scattering table: 0.030 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.560 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 224.770 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6678 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.014 0.073 92700 Z= 0.927 Angle : 1.433 9.161 125040 Z= 0.930 Chirality : 0.113 0.330 14640 Planarity : 0.006 0.031 15780 Dihedral : 14.409 78.996 34020 Min Nonbonded Distance : 2.031 Molprobity Statistics. All-atom Clashscore : 10.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.00 % Favored : 98.00 % Rotamer Outliers : 4.35 % Cbeta Deviations : 0.55 % Peptide Plane: Cis-proline : 10.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.02 (0.07), residues: 12000 helix: -1.05 (0.05), residues: 6720 sheet: -0.66 (0.10), residues: 2520 loop : 1.13 (0.14), residues: 2760 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24000 Ramachandran restraints generated. 12000 Oldfield, 0 Emsley, 12000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24000 Ramachandran restraints generated. 12000 Oldfield, 0 Emsley, 12000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2976 residues out of total 9780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 420 poor density : 2556 time to evaluate : 8.494 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 420 outliers final: 60 residues processed: 2892 average time/residue: 0.7862 time to fit residues: 3934.2122 Evaluate side-chains 1332 residues out of total 9780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 1272 time to evaluate : 8.246 Switching outliers to nearest non-outliers outliers start: 60 outliers final: 0 residues processed: 60 average time/residue: 0.9247 time to fit residues: 100.5256 ------------------------------------------------------------------------------- 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: 0.9990 chunk 909 optimal weight: 9.9990 chunk 504 optimal weight: 0.9980 chunk 310 optimal weight: 4.9990 chunk 613 optimal weight: 0.9990 chunk 485 optimal weight: 1.9990 chunk 940 optimal weight: 4.9990 chunk 363 optimal weight: 0.9980 chunk 571 optimal weight: 1.9990 chunk 700 optimal weight: 4.9990 chunk 1089 optimal weight: 0.9990 overall best weight: 0.9986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 96 GLN C 96 GLN K 96 GLN R 96 GLN T 96 GLN 1 96 GLN 4 96 GLN 6 96 GLN e 96 GLN l 96 GLN n 96 GLN v 96 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6878 moved from start: 0.3714 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.036 92700 Z= 0.206 Angle : 0.719 12.347 125040 Z= 0.349 Chirality : 0.049 0.187 14640 Planarity : 0.005 0.051 15780 Dihedral : 4.705 18.828 12300 Min Nonbonded Distance : 2.281 Molprobity Statistics. All-atom Clashscore : 11.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.30 % Favored : 99.70 % Rotamer Outliers : 1.86 % 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: 1.51 (0.08), residues: 12000 helix: 1.54 (0.06), residues: 6360 sheet: -0.05 (0.10), residues: 2460 loop : 1.09 (0.13), residues: 3180 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24000 Ramachandran restraints generated. 12000 Oldfield, 0 Emsley, 12000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24000 Ramachandran restraints generated. 12000 Oldfield, 0 Emsley, 12000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1620 residues out of total 9780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 180 poor density : 1440 time to evaluate : 8.289 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 180 outliers final: 84 residues processed: 1536 average time/residue: 0.8277 time to fit residues: 2226.3446 Evaluate side-chains 1080 residues out of total 9780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 84 poor density : 996 time to evaluate : 8.229 Switching outliers to nearest non-outliers outliers start: 84 outliers final: 0 residues processed: 84 average time/residue: 0.6453 time to fit residues: 114.6336 ------------------------------------------------------------------------------- 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: 0.9990 chunk 338 optimal weight: 6.9990 chunk 906 optimal weight: 9.9990 chunk 742 optimal weight: 6.9990 chunk 300 optimal weight: 10.0000 chunk 1091 optimal weight: 0.0170 chunk 1179 optimal weight: 1.9990 chunk 972 optimal weight: 8.9990 chunk 1082 optimal weight: 6.9990 chunk 372 optimal weight: 6.9990 chunk 875 optimal weight: 9.9990 overall best weight: 3.4026 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 96 GLN H 96 GLN I 96 GLN J 96 GLN M 96 GLN Q 96 GLN V 96 GLN W 96 GLN X 96 GLN Y 96 GLN 0 96 GLN 3 96 GLN 5 96 GLN b 96 GLN c 96 GLN d 96 GLN g 96 GLN k 96 GLN p 96 GLN q 96 GLN r 96 GLN s 96 GLN u 96 GLN x 96 GLN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7092 moved from start: 0.4559 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.048 92700 Z= 0.312 Angle : 0.672 9.257 125040 Z= 0.337 Chirality : 0.050 0.162 14640 Planarity : 0.005 0.045 15780 Dihedral : 4.719 19.591 12300 Min Nonbonded Distance : 2.226 Molprobity Statistics. All-atom Clashscore : 13.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.60 % Favored : 99.40 % Rotamer Outliers : 1.99 % 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: 1.49 (0.08), residues: 12000 helix: 1.42 (0.06), residues: 6720 sheet: -0.09 (0.11), residues: 2580 loop : 1.42 (0.13), residues: 2700 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24000 Ramachandran restraints generated. 12000 Oldfield, 0 Emsley, 12000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24000 Ramachandran restraints generated. 12000 Oldfield, 0 Emsley, 12000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1176 residues out of total 9780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 192 poor density : 984 time to evaluate : 8.383 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 192 outliers final: 132 residues processed: 1116 average time/residue: 0.7590 time to fit residues: 1498.2973 Evaluate side-chains 996 residues out of total 9780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 132 poor density : 864 time to evaluate : 8.225 Switching outliers to nearest non-outliers outliers start: 132 outliers final: 0 residues processed: 132 average time/residue: 0.6265 time to fit residues: 169.7626 ------------------------------------------------------------------------------- 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: 0.9980 chunk 820 optimal weight: 10.0000 chunk 566 optimal weight: 0.9980 chunk 120 optimal weight: 10.0000 chunk 521 optimal weight: 3.9990 chunk 733 optimal weight: 2.9990 chunk 1095 optimal weight: 1.9990 chunk 1159 optimal weight: 0.8980 chunk 572 optimal weight: 8.9990 chunk 1038 optimal weight: 9.9990 chunk 312 optimal weight: 9.9990 overall best weight: 1.5784 ------------------------------------------------------------------------------- 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: 0.7041 moved from start: 0.4943 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.038 92700 Z= 0.188 Angle : 0.599 9.874 125040 Z= 0.295 Chirality : 0.047 0.139 14640 Planarity : 0.004 0.043 15780 Dihedral : 4.444 17.128 12300 Min Nonbonded Distance : 2.241 Molprobity Statistics. All-atom Clashscore : 11.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.70 % Favored : 99.30 % Rotamer Outliers : 1.37 % 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: 1.63 (0.08), residues: 12000 helix: 1.46 (0.06), residues: 6720 sheet: 0.31 (0.11), residues: 2460 loop : 1.24 (0.13), residues: 2820 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24000 Ramachandran restraints generated. 12000 Oldfield, 0 Emsley, 12000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24000 Ramachandran restraints generated. 12000 Oldfield, 0 Emsley, 12000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1200 residues out of total 9780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 132 poor density : 1068 time to evaluate : 10.784 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 132 outliers final: 36 residues processed: 1188 average time/residue: 0.8048 time to fit residues: 1707.4767 Evaluate side-chains 972 residues out of total 9780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 936 time to evaluate : 8.295 Switching outliers to nearest non-outliers outliers start: 36 outliers final: 0 residues processed: 36 average time/residue: 0.6382 time to fit residues: 55.3074 ------------------------------------------------------------------------------- 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: 9.9990 chunk 658 optimal weight: 1.9990 chunk 16 optimal weight: 0.9990 chunk 863 optimal weight: 0.7980 chunk 478 optimal weight: 5.9990 chunk 989 optimal weight: 10.0000 chunk 801 optimal weight: 10.0000 chunk 1 optimal weight: 10.0000 chunk 592 optimal weight: 4.9990 chunk 1041 optimal weight: 9.9990 chunk 292 optimal weight: 7.9990 overall best weight: 2.9588 ------------------------------------------------------------------------------- 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: 0.7114 moved from start: 0.5281 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.050 92700 Z= 0.273 Angle : 0.613 8.616 125040 Z= 0.307 Chirality : 0.048 0.140 14640 Planarity : 0.005 0.045 15780 Dihedral : 4.518 16.707 12300 Min Nonbonded Distance : 2.228 Molprobity Statistics. All-atom Clashscore : 12.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.70 % Favored : 99.30 % Rotamer Outliers : 1.74 % 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: 1.62 (0.08), residues: 12000 helix: 1.44 (0.06), residues: 6720 sheet: 0.26 (0.11), residues: 2460 loop : 1.31 (0.13), residues: 2820 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24000 Ramachandran restraints generated. 12000 Oldfield, 0 Emsley, 12000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24000 Ramachandran restraints generated. 12000 Oldfield, 0 Emsley, 12000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1176 residues out of total 9780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 168 poor density : 1008 time to evaluate : 8.241 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 168 outliers final: 60 residues processed: 1104 average time/residue: 0.7797 time to fit residues: 1532.6151 Evaluate side-chains 960 residues out of total 9780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 900 time to evaluate : 8.286 Switching outliers to nearest non-outliers outliers start: 60 outliers final: 0 residues processed: 60 average time/residue: 0.6351 time to fit residues: 84.9907 ------------------------------------------------------------------------------- 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: 0.8980 chunk 1044 optimal weight: 1.9990 chunk 229 optimal weight: 9.9990 chunk 681 optimal weight: 10.0000 chunk 286 optimal weight: 10.0000 chunk 1161 optimal weight: 7.9990 chunk 963 optimal weight: 4.9990 chunk 537 optimal weight: 0.9980 chunk 96 optimal weight: 0.0060 chunk 384 optimal weight: 0.1980 chunk 609 optimal weight: 7.9990 overall best weight: 0.8198 ------------------------------------------------------------------------------- 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: 0.7019 moved from start: 0.5485 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.026 92700 Z= 0.157 Angle : 0.583 10.457 125040 Z= 0.289 Chirality : 0.047 0.145 14640 Planarity : 0.005 0.046 15780 Dihedral : 4.293 17.905 12300 Min Nonbonded Distance : 2.241 Molprobity Statistics. All-atom Clashscore : 10.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.40 % Favored : 99.60 % Rotamer Outliers : 1.37 % 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: 1.73 (0.08), residues: 12000 helix: 1.55 (0.06), residues: 6720 sheet: 0.70 (0.14), residues: 1680 loop : 0.83 (0.11), residues: 3600 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24000 Ramachandran restraints generated. 12000 Oldfield, 0 Emsley, 12000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24000 Ramachandran restraints generated. 12000 Oldfield, 0 Emsley, 12000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1248 residues out of total 9780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 132 poor density : 1116 time to evaluate : 8.285 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 132 outliers final: 48 residues processed: 1224 average time/residue: 0.7548 time to fit residues: 1646.0403 Evaluate side-chains 1008 residues out of total 9780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 960 time to evaluate : 8.309 Switching outliers to nearest non-outliers outliers start: 48 outliers final: 0 residues processed: 48 average time/residue: 0.6173 time to fit residues: 68.3421 ------------------------------------------------------------------------------- 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: 0.6980 chunk 130 optimal weight: 0.9990 chunk 661 optimal weight: 9.9990 chunk 847 optimal weight: 8.9990 chunk 656 optimal weight: 0.8980 chunk 977 optimal weight: 10.0000 chunk 648 optimal weight: 0.8980 chunk 1156 optimal weight: 0.7980 chunk 723 optimal weight: 0.7980 chunk 705 optimal weight: 1.9990 chunk 533 optimal weight: 5.9990 overall best weight: 0.8180 ------------------------------------------------------------------------------- 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: 0.7006 moved from start: 0.5631 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.047 92700 Z= 0.163 Angle : 0.581 9.397 125040 Z= 0.292 Chirality : 0.047 0.152 14640 Planarity : 0.005 0.048 15780 Dihedral : 4.212 19.002 12300 Min Nonbonded Distance : 2.248 Molprobity Statistics. All-atom Clashscore : 10.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.90 % Favored : 99.10 % Rotamer Outliers : 0.37 % 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: 1.81 (0.08), residues: 12000 helix: 1.51 (0.06), residues: 6720 sheet: 0.81 (0.12), residues: 2340 loop : 1.10 (0.12), residues: 2940 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24000 Ramachandran restraints generated. 12000 Oldfield, 0 Emsley, 12000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24000 Ramachandran restraints generated. 12000 Oldfield, 0 Emsley, 12000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1152 residues out of total 9780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 1116 time to evaluate : 8.661 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 36 outliers final: 12 residues processed: 1140 average time/residue: 0.7519 time to fit residues: 1559.7019 Evaluate side-chains 1020 residues out of total 9780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 1008 time to evaluate : 8.217 Switching outliers to nearest non-outliers outliers start: 12 outliers final: 0 residues processed: 12 average time/residue: 0.6316 time to fit residues: 25.7283 ------------------------------------------------------------------------------- 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: 8.9990 chunk 461 optimal weight: 9.9990 chunk 690 optimal weight: 10.0000 chunk 348 optimal weight: 0.9980 chunk 227 optimal weight: 0.9990 chunk 224 optimal weight: 1.9990 chunk 735 optimal weight: 10.0000 chunk 787 optimal weight: 4.9990 chunk 571 optimal weight: 10.0000 chunk 107 optimal weight: 9.9990 chunk 909 optimal weight: 9.9990 overall best weight: 3.5988 ------------------------------------------------------------------------------- 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: 0.7150 moved from start: 0.5808 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.061 92700 Z= 0.318 Angle : 0.661 8.253 125040 Z= 0.337 Chirality : 0.049 0.223 14640 Planarity : 0.005 0.048 15780 Dihedral : 4.547 17.558 12300 Min Nonbonded Distance : 2.226 Molprobity Statistics. All-atom Clashscore : 13.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.10 % Favored : 98.90 % Rotamer Outliers : 1.37 % 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: 1.52 (0.08), residues: 12000 helix: 1.35 (0.06), residues: 6720 sheet: 0.38 (0.12), residues: 2460 loop : 1.13 (0.12), residues: 2820 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24000 Ramachandran restraints generated. 12000 Oldfield, 0 Emsley, 12000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24000 Ramachandran restraints generated. 12000 Oldfield, 0 Emsley, 12000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1167 residues out of total 9780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 132 poor density : 1035 time to evaluate : 8.308 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 132 outliers final: 84 residues processed: 1095 average time/residue: 0.7443 time to fit residues: 1476.6044 Evaluate side-chains 1095 residues out of total 9780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 84 poor density : 1011 time to evaluate : 8.292 Switching outliers to nearest non-outliers outliers start: 84 outliers final: 0 residues processed: 84 average time/residue: 0.6324 time to fit residues: 113.9216 ------------------------------------------------------------------------------- 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: 0.9980 chunk 1108 optimal weight: 8.9990 chunk 1010 optimal weight: 9.9990 chunk 1077 optimal weight: 7.9990 chunk 1107 optimal weight: 5.9990 chunk 648 optimal weight: 7.9990 chunk 469 optimal weight: 9.9990 chunk 846 optimal weight: 5.9990 chunk 330 optimal weight: 4.9990 chunk 973 optimal weight: 6.9990 chunk 1019 optimal weight: 0.6980 overall best weight: 3.7386 ------------------------------------------------------------------------------- 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: 0.7176 moved from start: 0.5991 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.051 92700 Z= 0.328 Angle : 0.680 8.869 125040 Z= 0.347 Chirality : 0.049 0.207 14640 Planarity : 0.005 0.048 15780 Dihedral : 4.700 17.600 12300 Min Nonbonded Distance : 2.209 Molprobity Statistics. All-atom Clashscore : 14.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.10 % Favored : 98.90 % Rotamer Outliers : 0.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.27 (0.08), residues: 12000 helix: 1.22 (0.06), residues: 6720 sheet: 0.26 (0.12), residues: 2460 loop : 0.86 (0.12), residues: 2820 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24000 Ramachandran restraints generated. 12000 Oldfield, 0 Emsley, 12000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24000 Ramachandran restraints generated. 12000 Oldfield, 0 Emsley, 12000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1011 residues out of total 9780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 984 time to evaluate : 8.701 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 27 outliers final: 15 residues processed: 996 average time/residue: 0.7546 time to fit residues: 1359.4518 Evaluate side-chains 960 residues out of total 9780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 945 time to evaluate : 8.289 Switching outliers to nearest non-outliers outliers start: 15 outliers final: 0 residues processed: 15 average time/residue: 0.6258 time to fit residues: 29.0373 ------------------------------------------------------------------------------- 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: 5.9990 chunk 707 optimal weight: 10.0000 chunk 1139 optimal weight: 3.9990 chunk 695 optimal weight: 10.0000 chunk 540 optimal weight: 10.0000 chunk 792 optimal weight: 1.9990 chunk 1195 optimal weight: 5.9990 chunk 1100 optimal weight: 10.0000 chunk 951 optimal weight: 6.9990 chunk 98 optimal weight: 8.9990 chunk 735 optimal weight: 9.9990 overall best weight: 4.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 35 HIS I 35 HIS J 35 HIS W 35 HIS X 35 HIS Y 35 HIS b 35 HIS q 35 HIS s 35 HIS Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7243 moved from start: 0.6147 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.059 92700 Z= 0.423 Angle : 0.760 9.191 125040 Z= 0.387 Chirality : 0.051 0.199 14640 Planarity : 0.005 0.051 15780 Dihedral : 4.982 16.728 12300 Min Nonbonded Distance : 2.206 Molprobity Statistics. All-atom Clashscore : 17.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.83 % Favored : 98.17 % Rotamer Outliers : 0.12 % 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: 1.11 (0.08), residues: 12000 helix: 1.04 (0.06), residues: 6720 sheet: 0.75 (0.11), residues: 2400 loop : 0.31 (0.12), residues: 2880 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24000 Ramachandran restraints generated. 12000 Oldfield, 0 Emsley, 12000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24000 Ramachandran restraints generated. 12000 Oldfield, 0 Emsley, 12000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 995 residues out of total 9780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 983 time to evaluate : 8.599 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 12 outliers final: 12 residues processed: 983 average time/residue: 0.7260 time to fit residues: 1300.7498 Evaluate side-chains 924 residues out of total 9780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 912 time to evaluate : 8.283 Switching outliers to nearest non-outliers outliers start: 12 outliers final: 0 residues processed: 12 average time/residue: 0.6184 time to fit residues: 25.3146 ------------------------------------------------------------------------------- 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: 6.9990 chunk 756 optimal weight: 1.9990 chunk 1014 optimal weight: 0.9980 chunk 291 optimal weight: 0.9980 chunk 877 optimal weight: 0.4980 chunk 140 optimal weight: 10.0000 chunk 264 optimal weight: 0.0010 chunk 953 optimal weight: 0.9980 chunk 399 optimal weight: 2.9990 chunk 979 optimal weight: 0.9980 chunk 120 optimal weight: 10.0000 overall best weight: 0.6986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3347 r_free = 0.3347 target = 0.056723 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3180 r_free = 0.3180 target = 0.050821 restraints weight = 471468.126| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 25)----------------| | r_work = 0.3222 r_free = 0.3222 target = 0.052245 restraints weight = 251491.599| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3250 r_free = 0.3250 target = 0.053231 restraints weight = 157141.101| |-----------------------------------------------------------------------------| r_work (final): 0.3249 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8391 moved from start: 0.6178 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.037 92700 Z= 0.178 Angle : 0.629 10.017 125040 Z= 0.316 Chirality : 0.047 0.154 14640 Planarity : 0.005 0.046 15780 Dihedral : 4.467 17.035 12300 Min Nonbonded Distance : 2.189 Molprobity Statistics. All-atom Clashscore : 12.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.43 % Favored : 98.58 % 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: 1.32 (0.08), residues: 12000 helix: 1.28 (0.06), residues: 6720 sheet: 0.56 (0.12), residues: 2340 loop : 0.47 (0.12), residues: 2940 =============================================================================== Job complete usr+sys time: 24338.98 seconds wall clock time: 427 minutes 32.61 seconds (25652.61 seconds total)