Starting phenix.real_space_refine on Thu Dec 7 16:17:50 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ct0_7610/12_2023/6ct0_7610.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ct0_7610/12_2023/6ct0_7610.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ct0_7610/12_2023/6ct0_7610.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ct0_7610/12_2023/6ct0_7610.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ct0_7610/12_2023/6ct0_7610.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ct0_7610/12_2023/6ct0_7610.pdb" } resolution = 3.1 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 1.000 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 600 5.16 5 C 67320 2.51 5 N 18120 2.21 5 O 19560 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "0 GLU 456": "OE1" <-> "OE2" Residue "0 GLU 469": "OE1" <-> "OE2" Residue "0 GLU 493": "OE1" <-> "OE2" Residue "0 GLU 535": "OE1" <-> "OE2" Residue "0 GLU 557": "OE1" <-> "OE2" Residue "0 GLU 640": "OE1" <-> "OE2" Residue "A GLU 456": "OE1" <-> "OE2" Residue "A GLU 469": "OE1" <-> "OE2" Residue "A GLU 493": "OE1" <-> "OE2" Residue "A GLU 535": "OE1" <-> "OE2" Residue "A GLU 557": "OE1" <-> "OE2" Residue "A GLU 640": "OE1" <-> "OE2" Residue "B GLU 456": "OE1" <-> "OE2" Residue "B GLU 469": "OE1" <-> "OE2" Residue "B GLU 493": "OE1" <-> "OE2" Residue "B GLU 535": "OE1" <-> "OE2" Residue "B GLU 557": "OE1" <-> "OE2" Residue "B GLU 640": "OE1" <-> "OE2" Residue "C GLU 456": "OE1" <-> "OE2" Residue "C GLU 469": "OE1" <-> "OE2" Residue "C GLU 493": "OE1" <-> "OE2" Residue "C GLU 535": "OE1" <-> "OE2" Residue "C GLU 557": "OE1" <-> "OE2" Residue "C GLU 640": "OE1" <-> "OE2" Residue "D GLU 456": "OE1" <-> "OE2" Residue "D GLU 469": "OE1" <-> "OE2" Residue "D GLU 493": "OE1" <-> "OE2" Residue "D GLU 535": "OE1" <-> "OE2" Residue "D GLU 557": "OE1" <-> "OE2" Residue "D GLU 640": "OE1" <-> "OE2" Residue "E GLU 456": "OE1" <-> "OE2" Residue "E GLU 469": "OE1" <-> "OE2" Residue "E GLU 493": "OE1" <-> "OE2" Residue "E GLU 535": "OE1" <-> "OE2" Residue "E GLU 557": "OE1" <-> "OE2" Residue "E GLU 640": "OE1" <-> "OE2" Residue "F GLU 456": "OE1" <-> "OE2" Residue "F GLU 469": "OE1" <-> "OE2" Residue "F GLU 493": "OE1" <-> "OE2" Residue "F GLU 535": "OE1" <-> "OE2" Residue "F GLU 557": "OE1" <-> "OE2" Residue "F GLU 640": "OE1" <-> "OE2" Residue "G GLU 456": "OE1" <-> "OE2" Residue "G GLU 469": "OE1" <-> "OE2" Residue "G GLU 493": "OE1" <-> "OE2" Residue "G GLU 535": "OE1" <-> "OE2" Residue "G GLU 557": "OE1" <-> "OE2" Residue "G GLU 640": "OE1" <-> "OE2" Residue "H GLU 456": "OE1" <-> "OE2" Residue "H GLU 469": "OE1" <-> "OE2" Residue "H GLU 493": "OE1" <-> "OE2" Residue "H GLU 535": "OE1" <-> "OE2" Residue "H GLU 557": "OE1" <-> "OE2" Residue "H GLU 640": "OE1" <-> "OE2" Residue "I GLU 456": "OE1" <-> "OE2" Residue "I GLU 469": "OE1" <-> "OE2" Residue "I GLU 493": "OE1" <-> "OE2" Residue "I GLU 535": "OE1" <-> "OE2" Residue "I GLU 557": "OE1" <-> "OE2" Residue "I GLU 640": "OE1" <-> "OE2" Residue "J GLU 456": "OE1" <-> "OE2" Residue "J GLU 469": "OE1" <-> "OE2" Residue "J GLU 493": "OE1" <-> "OE2" Residue "J GLU 535": "OE1" <-> "OE2" Residue "J GLU 557": "OE1" <-> "OE2" Residue "J GLU 640": "OE1" <-> "OE2" Residue "K GLU 456": "OE1" <-> "OE2" Residue "K GLU 469": "OE1" <-> "OE2" Residue "K GLU 493": "OE1" <-> "OE2" Residue "K GLU 535": "OE1" <-> "OE2" Residue "K GLU 557": "OE1" <-> "OE2" Residue "K GLU 640": "OE1" <-> "OE2" Residue "L GLU 456": "OE1" <-> "OE2" Residue "L GLU 469": "OE1" <-> "OE2" Residue "L GLU 493": "OE1" <-> "OE2" Residue "L GLU 535": "OE1" <-> "OE2" Residue "L GLU 557": "OE1" <-> "OE2" Residue "L GLU 640": "OE1" <-> "OE2" Residue "M GLU 456": "OE1" <-> "OE2" Residue "M GLU 469": "OE1" <-> "OE2" Residue "M GLU 493": "OE1" <-> "OE2" Residue "M GLU 535": "OE1" <-> "OE2" Residue "M GLU 557": "OE1" <-> "OE2" Residue "M GLU 640": "OE1" <-> "OE2" Residue "N GLU 456": "OE1" <-> "OE2" Residue "N GLU 469": "OE1" <-> "OE2" Residue "N GLU 493": "OE1" <-> "OE2" Residue "N GLU 535": "OE1" <-> "OE2" Residue "N GLU 557": "OE1" <-> "OE2" Residue "N GLU 640": "OE1" <-> "OE2" Residue "O GLU 456": "OE1" <-> "OE2" Residue "O GLU 469": "OE1" <-> "OE2" Residue "O GLU 493": "OE1" <-> "OE2" Residue "O GLU 535": "OE1" <-> "OE2" Residue "O GLU 557": "OE1" <-> "OE2" Residue "O GLU 640": "OE1" <-> "OE2" Residue "P GLU 456": "OE1" <-> "OE2" Residue "P GLU 469": "OE1" <-> "OE2" Residue "P GLU 493": "OE1" <-> "OE2" Residue "P GLU 535": "OE1" <-> "OE2" Residue "P GLU 557": "OE1" <-> "OE2" Residue "P GLU 640": "OE1" <-> "OE2" Residue "Q GLU 456": "OE1" <-> "OE2" Residue "Q GLU 469": "OE1" <-> "OE2" Residue "Q GLU 493": "OE1" <-> "OE2" Residue "Q GLU 535": "OE1" <-> "OE2" Residue "Q GLU 557": "OE1" <-> "OE2" Residue "Q GLU 640": "OE1" <-> "OE2" Residue "R GLU 456": "OE1" <-> "OE2" Residue "R GLU 469": "OE1" <-> "OE2" Residue "R GLU 493": "OE1" <-> "OE2" Residue "R GLU 535": "OE1" <-> "OE2" Residue "R GLU 557": "OE1" <-> "OE2" Residue "R GLU 640": "OE1" <-> "OE2" Residue "S GLU 456": "OE1" <-> "OE2" Residue "S GLU 469": "OE1" <-> "OE2" Residue "S GLU 493": "OE1" <-> "OE2" Residue "S GLU 535": "OE1" <-> "OE2" Residue "S GLU 557": "OE1" <-> "OE2" Residue "S GLU 640": "OE1" <-> "OE2" Residue "T GLU 456": "OE1" <-> "OE2" Residue "T GLU 469": "OE1" <-> "OE2" Residue "T GLU 493": "OE1" <-> "OE2" Residue "T GLU 535": "OE1" <-> "OE2" Residue "T GLU 557": "OE1" <-> "OE2" Residue "T GLU 640": "OE1" <-> "OE2" Residue "U GLU 456": "OE1" <-> "OE2" Residue "U GLU 469": "OE1" <-> "OE2" Residue "U GLU 493": "OE1" <-> "OE2" Residue "U GLU 535": "OE1" <-> "OE2" Residue "U GLU 557": "OE1" <-> "OE2" Residue "U GLU 640": "OE1" <-> "OE2" Residue "V GLU 456": "OE1" <-> "OE2" Residue "V GLU 469": "OE1" <-> "OE2" Residue "V GLU 493": "OE1" <-> "OE2" Residue "V GLU 535": "OE1" <-> "OE2" Residue "V GLU 557": "OE1" <-> "OE2" Residue "V GLU 640": "OE1" <-> "OE2" Residue "W GLU 456": "OE1" <-> "OE2" Residue "W GLU 469": "OE1" <-> "OE2" Residue "W GLU 493": "OE1" <-> "OE2" Residue "W GLU 535": "OE1" <-> "OE2" Residue "W GLU 557": "OE1" <-> "OE2" Residue "W GLU 640": "OE1" <-> "OE2" Residue "X GLU 456": "OE1" <-> "OE2" Residue "X GLU 469": "OE1" <-> "OE2" Residue "X GLU 493": "OE1" <-> "OE2" Residue "X GLU 535": "OE1" <-> "OE2" Residue "X GLU 557": "OE1" <-> "OE2" Residue "X GLU 640": "OE1" <-> "OE2" Residue "Y GLU 456": "OE1" <-> "OE2" Residue "Y GLU 469": "OE1" <-> "OE2" Residue "Y GLU 493": "OE1" <-> "OE2" Residue "Y GLU 535": "OE1" <-> "OE2" Residue "Y GLU 557": "OE1" <-> "OE2" Residue "Y GLU 640": "OE1" <-> "OE2" Residue "Z GLU 456": "OE1" <-> "OE2" Residue "Z GLU 469": "OE1" <-> "OE2" Residue "Z GLU 493": "OE1" <-> "OE2" Residue "Z GLU 535": "OE1" <-> "OE2" Residue "Z GLU 557": "OE1" <-> "OE2" Residue "Z GLU 640": "OE1" <-> "OE2" Residue "1 GLU 456": "OE1" <-> "OE2" Residue "1 GLU 469": "OE1" <-> "OE2" Residue "1 GLU 493": "OE1" <-> "OE2" Residue "1 GLU 535": "OE1" <-> "OE2" Residue "1 GLU 557": "OE1" <-> "OE2" Residue "1 GLU 640": "OE1" <-> "OE2" Residue "2 GLU 456": "OE1" <-> "OE2" Residue "2 GLU 469": "OE1" <-> "OE2" Residue "2 GLU 493": "OE1" <-> "OE2" Residue "2 GLU 535": "OE1" <-> "OE2" Residue "2 GLU 557": "OE1" <-> "OE2" Residue "2 GLU 640": "OE1" <-> "OE2" Residue "3 GLU 456": "OE1" <-> "OE2" Residue "3 GLU 469": "OE1" <-> "OE2" Residue "3 GLU 493": "OE1" <-> "OE2" Residue "3 GLU 535": "OE1" <-> "OE2" Residue "3 GLU 557": "OE1" <-> "OE2" Residue "3 GLU 640": "OE1" <-> "OE2" Residue "4 GLU 456": "OE1" <-> "OE2" Residue "4 GLU 469": "OE1" <-> "OE2" Residue "4 GLU 493": "OE1" <-> "OE2" Residue "4 GLU 535": "OE1" <-> "OE2" Residue "4 GLU 557": "OE1" <-> "OE2" Residue "4 GLU 640": "OE1" <-> "OE2" Residue "5 GLU 456": "OE1" <-> "OE2" Residue "5 GLU 469": "OE1" <-> "OE2" Residue "5 GLU 493": "OE1" <-> "OE2" Residue "5 GLU 535": "OE1" <-> "OE2" Residue "5 GLU 557": "OE1" <-> "OE2" Residue "5 GLU 640": "OE1" <-> "OE2" Residue "6 GLU 456": "OE1" <-> "OE2" Residue "6 GLU 469": "OE1" <-> "OE2" Residue "6 GLU 493": "OE1" <-> "OE2" Residue "6 GLU 535": "OE1" <-> "OE2" Residue "6 GLU 557": "OE1" <-> "OE2" Residue "6 GLU 640": "OE1" <-> "OE2" Residue "7 GLU 456": "OE1" <-> "OE2" Residue "7 GLU 469": "OE1" <-> "OE2" Residue "7 GLU 493": "OE1" <-> "OE2" Residue "7 GLU 535": "OE1" <-> "OE2" Residue "7 GLU 557": "OE1" <-> "OE2" Residue "7 GLU 640": "OE1" <-> "OE2" Residue "8 GLU 456": "OE1" <-> "OE2" Residue "8 GLU 469": "OE1" <-> "OE2" Residue "8 GLU 493": "OE1" <-> "OE2" Residue "8 GLU 535": "OE1" <-> "OE2" Residue "8 GLU 557": "OE1" <-> "OE2" Residue "8 GLU 640": "OE1" <-> "OE2" Residue "9 GLU 456": "OE1" <-> "OE2" Residue "9 GLU 469": "OE1" <-> "OE2" Residue "9 GLU 493": "OE1" <-> "OE2" Residue "9 GLU 535": "OE1" <-> "OE2" Residue "9 GLU 557": "OE1" <-> "OE2" Residue "9 GLU 640": "OE1" <-> "OE2" Residue "a GLU 456": "OE1" <-> "OE2" Residue "a GLU 469": "OE1" <-> "OE2" Residue "a GLU 493": "OE1" <-> "OE2" Residue "a GLU 535": "OE1" <-> "OE2" Residue "a GLU 557": "OE1" <-> "OE2" Residue "a GLU 640": "OE1" <-> "OE2" Residue "b GLU 456": "OE1" <-> "OE2" Residue "b GLU 469": "OE1" <-> "OE2" Residue "b GLU 493": "OE1" <-> "OE2" Residue "b GLU 535": "OE1" <-> "OE2" Residue "b GLU 557": "OE1" <-> "OE2" Residue "b GLU 640": "OE1" <-> "OE2" Residue "c GLU 456": "OE1" <-> "OE2" Residue "c GLU 469": "OE1" <-> "OE2" Residue "c GLU 493": "OE1" <-> "OE2" Residue "c GLU 535": "OE1" <-> "OE2" Residue "c GLU 557": "OE1" <-> "OE2" Residue "c GLU 640": "OE1" <-> "OE2" Residue "d GLU 456": "OE1" <-> "OE2" Residue "d GLU 469": "OE1" <-> "OE2" Residue "d GLU 493": "OE1" <-> "OE2" Residue "d GLU 535": "OE1" <-> "OE2" Residue "d GLU 557": "OE1" <-> "OE2" Residue "d GLU 640": "OE1" <-> "OE2" Residue "e GLU 456": "OE1" <-> "OE2" Residue "e GLU 469": "OE1" <-> "OE2" Residue "e GLU 493": "OE1" <-> "OE2" Residue "e GLU 535": "OE1" <-> "OE2" Residue "e GLU 557": "OE1" <-> "OE2" Residue "e GLU 640": "OE1" <-> "OE2" Residue "f GLU 456": "OE1" <-> "OE2" Residue "f GLU 469": "OE1" <-> "OE2" Residue "f GLU 493": "OE1" <-> "OE2" Residue "f GLU 535": "OE1" <-> "OE2" Residue "f GLU 557": "OE1" <-> "OE2" Residue "f GLU 640": "OE1" <-> "OE2" Residue "g GLU 456": "OE1" <-> "OE2" Residue "g GLU 469": "OE1" <-> "OE2" Residue "g GLU 493": "OE1" <-> "OE2" Residue "g GLU 535": "OE1" <-> "OE2" Residue "g GLU 557": "OE1" <-> "OE2" Residue "g GLU 640": "OE1" <-> "OE2" Residue "h GLU 456": "OE1" <-> "OE2" Residue "h GLU 469": "OE1" <-> "OE2" Residue "h GLU 493": "OE1" <-> "OE2" Residue "h GLU 535": "OE1" <-> "OE2" Residue "h GLU 557": "OE1" <-> "OE2" Residue "h GLU 640": "OE1" <-> "OE2" Residue "i GLU 456": "OE1" <-> "OE2" Residue "i GLU 469": "OE1" <-> "OE2" Residue "i GLU 493": "OE1" <-> "OE2" Residue "i GLU 535": "OE1" <-> "OE2" Residue "i GLU 557": "OE1" <-> "OE2" Residue "i GLU 640": "OE1" <-> "OE2" Residue "j GLU 456": "OE1" <-> "OE2" Residue "j GLU 469": "OE1" <-> "OE2" Residue "j GLU 493": "OE1" <-> "OE2" Residue "j GLU 535": "OE1" <-> "OE2" Residue "j GLU 557": "OE1" <-> "OE2" Residue "j GLU 640": "OE1" <-> "OE2" Residue "k GLU 456": "OE1" <-> "OE2" Residue "k GLU 469": "OE1" <-> "OE2" Residue "k GLU 493": "OE1" <-> "OE2" Residue "k GLU 535": "OE1" <-> "OE2" Residue "k GLU 557": "OE1" <-> "OE2" Residue "k GLU 640": "OE1" <-> "OE2" Residue "l GLU 456": "OE1" <-> "OE2" Residue "l GLU 469": "OE1" <-> "OE2" Residue "l GLU 493": "OE1" <-> "OE2" Residue "l GLU 535": "OE1" <-> "OE2" Residue "l GLU 557": "OE1" <-> "OE2" Residue "l GLU 640": "OE1" <-> "OE2" Residue "m GLU 456": "OE1" <-> "OE2" Residue "m GLU 469": "OE1" <-> "OE2" Residue "m GLU 493": "OE1" <-> "OE2" Residue "m GLU 535": "OE1" <-> "OE2" Residue "m GLU 557": "OE1" <-> "OE2" Residue "m GLU 640": "OE1" <-> "OE2" Residue "n GLU 456": "OE1" <-> "OE2" Residue "n GLU 469": "OE1" <-> "OE2" Residue "n GLU 493": "OE1" <-> "OE2" Residue "n GLU 535": "OE1" <-> "OE2" Residue "n GLU 557": "OE1" <-> "OE2" Residue "n GLU 640": "OE1" <-> "OE2" Residue "o GLU 456": "OE1" <-> "OE2" Residue "o GLU 469": "OE1" <-> "OE2" Residue "o GLU 493": "OE1" <-> "OE2" Residue "o GLU 535": "OE1" <-> "OE2" Residue "o GLU 557": "OE1" <-> "OE2" Residue "o GLU 640": "OE1" <-> "OE2" Residue "p GLU 456": "OE1" <-> "OE2" Residue "p GLU 469": "OE1" <-> "OE2" Residue "p GLU 493": "OE1" <-> "OE2" Residue "p GLU 535": "OE1" <-> "OE2" Residue "p GLU 557": "OE1" <-> "OE2" Residue "p GLU 640": "OE1" <-> "OE2" Residue "q GLU 456": "OE1" <-> "OE2" Residue "q GLU 469": "OE1" <-> "OE2" Residue "q GLU 493": "OE1" <-> "OE2" Residue "q GLU 535": "OE1" <-> "OE2" Residue "q GLU 557": "OE1" <-> "OE2" Residue "q GLU 640": "OE1" <-> "OE2" Residue "r GLU 456": "OE1" <-> "OE2" Residue "r GLU 469": "OE1" <-> "OE2" Residue "r GLU 493": "OE1" <-> "OE2" Residue "r GLU 535": "OE1" <-> "OE2" Residue "r GLU 557": "OE1" <-> "OE2" Residue "r GLU 640": "OE1" <-> "OE2" Residue "s GLU 456": "OE1" <-> "OE2" Residue "s GLU 469": "OE1" <-> "OE2" Residue "s GLU 493": "OE1" <-> "OE2" Residue "s GLU 535": "OE1" <-> "OE2" Residue "s GLU 557": "OE1" <-> "OE2" Residue "s GLU 640": "OE1" <-> "OE2" Residue "t GLU 456": "OE1" <-> "OE2" Residue "t GLU 469": "OE1" <-> "OE2" Residue "t GLU 493": "OE1" <-> "OE2" Residue "t GLU 535": "OE1" <-> "OE2" Residue "t GLU 557": "OE1" <-> "OE2" Residue "t GLU 640": "OE1" <-> "OE2" Residue "u GLU 456": "OE1" <-> "OE2" Residue "u GLU 469": "OE1" <-> "OE2" Residue "u GLU 493": "OE1" <-> "OE2" Residue "u GLU 535": "OE1" <-> "OE2" Residue "u GLU 557": "OE1" <-> "OE2" Residue "u GLU 640": "OE1" <-> "OE2" Residue "v GLU 456": "OE1" <-> "OE2" Residue "v GLU 469": "OE1" <-> "OE2" Residue "v GLU 493": "OE1" <-> "OE2" Residue "v GLU 535": "OE1" <-> "OE2" Residue "v GLU 557": "OE1" <-> "OE2" Residue "v GLU 640": "OE1" <-> "OE2" Residue "w GLU 456": "OE1" <-> "OE2" Residue "w GLU 469": "OE1" <-> "OE2" Residue "w GLU 493": "OE1" <-> "OE2" Residue "w GLU 535": "OE1" <-> "OE2" Residue "w GLU 557": "OE1" <-> "OE2" Residue "w GLU 640": "OE1" <-> "OE2" Residue "x GLU 456": "OE1" <-> "OE2" Residue "x GLU 469": "OE1" <-> "OE2" Residue "x GLU 493": "OE1" <-> "OE2" Residue "x GLU 535": "OE1" <-> "OE2" Residue "x GLU 557": "OE1" <-> "OE2" Residue "x GLU 640": "OE1" <-> "OE2" Time to flip residues: 0.24s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/chem_data/mon_lib" Total number of atoms: 105600 Number of models: 1 Model: "" Number of chains: 60 Chain: "0" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "A" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "B" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "C" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "D" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "E" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "F" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "G" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "H" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "I" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "J" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "K" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "L" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "M" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "N" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "O" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "P" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "Q" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "R" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "S" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "T" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "U" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "V" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "W" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "X" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "Y" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "Z" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "1" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "2" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "3" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "4" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "5" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "6" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "7" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "8" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "9" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "a" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "b" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "c" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "d" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "e" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "f" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "g" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "h" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "i" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "j" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "k" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "l" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "m" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "n" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "o" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "p" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "q" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "r" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "s" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "t" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "u" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "v" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "w" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "x" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1760 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Time building chain proxies: 39.30, per 1000 atoms: 0.37 Number of scatterers: 105600 At special positions: 0 Unit cell: (249.9, 249.9, 249.9, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 600 16.00 O 19560 8.00 N 18120 7.00 C 67320 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 27.46 Conformation dependent library (CDL) restraints added in 13.7 seconds 27000 Ramachandran restraints generated. 13500 Oldfield, 0 Emsley, 13500 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 25920 Finding SS restraints... Secondary structure from input PDB file: 480 helices and 120 sheets defined 43.2% alpha, 18.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 7.82 Creating SS restraints... Processing helix chain '0' and resid 426 through 441 Processing helix chain '0' and resid 454 through 468 Processing helix chain '0' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE 0 479 " --> pdb=" O SER 0 475 " (cutoff:3.500A) Processing helix chain '0' and resid 492 through 494 No H-bonds generated for 'chain '0' and resid 492 through 494' Processing helix chain '0' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU 0 550 " --> pdb=" O THR 0 546 " (cutoff:3.500A) Processing helix chain '0' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN 0 559 " --> pdb=" O HIS 0 556 " (cutoff:3.500A) Processing helix chain '0' and resid 624 through 641 Processing helix chain '0' and resid 642 through 647 Processing helix chain 'A' and resid 426 through 441 Processing helix chain 'A' and resid 454 through 468 Processing helix chain 'A' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE A 479 " --> pdb=" O SER A 475 " (cutoff:3.500A) Processing helix chain 'A' and resid 492 through 494 No H-bonds generated for 'chain 'A' and resid 492 through 494' Processing helix chain 'A' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU A 550 " --> pdb=" O THR A 546 " (cutoff:3.500A) Processing helix chain 'A' and resid 554 through 559 removed outlier: 4.030A pdb=" N GLN A 559 " --> pdb=" O HIS A 556 " (cutoff:3.500A) Processing helix chain 'A' and resid 624 through 641 Processing helix chain 'A' and resid 642 through 647 Processing helix chain 'B' and resid 426 through 441 Processing helix chain 'B' and resid 454 through 468 Processing helix chain 'B' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE B 479 " --> pdb=" O SER B 475 " (cutoff:3.500A) Processing helix chain 'B' and resid 492 through 494 No H-bonds generated for 'chain 'B' and resid 492 through 494' Processing helix chain 'B' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU B 550 " --> pdb=" O THR B 546 " (cutoff:3.500A) Processing helix chain 'B' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN B 559 " --> pdb=" O HIS B 556 " (cutoff:3.500A) Processing helix chain 'B' and resid 624 through 641 Processing helix chain 'B' and resid 642 through 647 Processing helix chain 'C' and resid 426 through 441 Processing helix chain 'C' and resid 454 through 468 Processing helix chain 'C' and resid 475 through 491 removed outlier: 4.203A pdb=" N PHE C 479 " --> pdb=" O SER C 475 " (cutoff:3.500A) Processing helix chain 'C' and resid 492 through 494 No H-bonds generated for 'chain 'C' and resid 492 through 494' Processing helix chain 'C' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU C 550 " --> pdb=" O THR C 546 " (cutoff:3.500A) Processing helix chain 'C' and resid 554 through 559 removed outlier: 4.030A pdb=" N GLN C 559 " --> pdb=" O HIS C 556 " (cutoff:3.500A) Processing helix chain 'C' and resid 624 through 641 Processing helix chain 'C' and resid 642 through 647 Processing helix chain 'D' and resid 426 through 441 Processing helix chain 'D' and resid 454 through 468 Processing helix chain 'D' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE D 479 " --> pdb=" O SER D 475 " (cutoff:3.500A) Processing helix chain 'D' and resid 492 through 494 No H-bonds generated for 'chain 'D' and resid 492 through 494' Processing helix chain 'D' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU D 550 " --> pdb=" O THR D 546 " (cutoff:3.500A) Processing helix chain 'D' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN D 559 " --> pdb=" O HIS D 556 " (cutoff:3.500A) Processing helix chain 'D' and resid 624 through 641 Processing helix chain 'D' and resid 642 through 647 Processing helix chain 'E' and resid 426 through 441 Processing helix chain 'E' and resid 454 through 468 Processing helix chain 'E' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE E 479 " --> pdb=" O SER E 475 " (cutoff:3.500A) Processing helix chain 'E' and resid 492 through 494 No H-bonds generated for 'chain 'E' and resid 492 through 494' Processing helix chain 'E' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU E 550 " --> pdb=" O THR E 546 " (cutoff:3.500A) Processing helix chain 'E' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN E 559 " --> pdb=" O HIS E 556 " (cutoff:3.500A) Processing helix chain 'E' and resid 624 through 641 Processing helix chain 'E' and resid 642 through 647 Processing helix chain 'F' and resid 426 through 441 Processing helix chain 'F' and resid 454 through 468 Processing helix chain 'F' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE F 479 " --> pdb=" O SER F 475 " (cutoff:3.500A) Processing helix chain 'F' and resid 492 through 494 No H-bonds generated for 'chain 'F' and resid 492 through 494' Processing helix chain 'F' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU F 550 " --> pdb=" O THR F 546 " (cutoff:3.500A) Processing helix chain 'F' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN F 559 " --> pdb=" O HIS F 556 " (cutoff:3.500A) Processing helix chain 'F' and resid 624 through 641 Processing helix chain 'F' and resid 642 through 647 Processing helix chain 'G' and resid 426 through 441 Processing helix chain 'G' and resid 454 through 468 Processing helix chain 'G' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE G 479 " --> pdb=" O SER G 475 " (cutoff:3.500A) Processing helix chain 'G' and resid 492 through 494 No H-bonds generated for 'chain 'G' and resid 492 through 494' Processing helix chain 'G' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU G 550 " --> pdb=" O THR G 546 " (cutoff:3.500A) Processing helix chain 'G' and resid 554 through 559 removed outlier: 4.030A pdb=" N GLN G 559 " --> pdb=" O HIS G 556 " (cutoff:3.500A) Processing helix chain 'G' and resid 624 through 641 Processing helix chain 'G' and resid 642 through 647 Processing helix chain 'H' and resid 426 through 441 Processing helix chain 'H' and resid 454 through 468 Processing helix chain 'H' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE H 479 " --> pdb=" O SER H 475 " (cutoff:3.500A) Processing helix chain 'H' and resid 492 through 494 No H-bonds generated for 'chain 'H' and resid 492 through 494' Processing helix chain 'H' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU H 550 " --> pdb=" O THR H 546 " (cutoff:3.500A) Processing helix chain 'H' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN H 559 " --> pdb=" O HIS H 556 " (cutoff:3.500A) Processing helix chain 'H' and resid 624 through 641 Processing helix chain 'H' and resid 642 through 647 Processing helix chain 'I' and resid 426 through 441 Processing helix chain 'I' and resid 454 through 468 Processing helix chain 'I' and resid 475 through 491 removed outlier: 4.203A pdb=" N PHE I 479 " --> pdb=" O SER I 475 " (cutoff:3.500A) Processing helix chain 'I' and resid 492 through 494 No H-bonds generated for 'chain 'I' and resid 492 through 494' Processing helix chain 'I' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU I 550 " --> pdb=" O THR I 546 " (cutoff:3.500A) Processing helix chain 'I' and resid 554 through 559 removed outlier: 4.030A pdb=" N GLN I 559 " --> pdb=" O HIS I 556 " (cutoff:3.500A) Processing helix chain 'I' and resid 624 through 641 Processing helix chain 'I' and resid 642 through 647 Processing helix chain 'J' and resid 426 through 441 Processing helix chain 'J' and resid 454 through 468 Processing helix chain 'J' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE J 479 " --> pdb=" O SER J 475 " (cutoff:3.500A) Processing helix chain 'J' and resid 492 through 494 No H-bonds generated for 'chain 'J' and resid 492 through 494' Processing helix chain 'J' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU J 550 " --> pdb=" O THR J 546 " (cutoff:3.500A) Processing helix chain 'J' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN J 559 " --> pdb=" O HIS J 556 " (cutoff:3.500A) Processing helix chain 'J' and resid 624 through 641 Processing helix chain 'J' and resid 642 through 647 Processing helix chain 'K' and resid 426 through 441 Processing helix chain 'K' and resid 454 through 468 Processing helix chain 'K' and resid 475 through 491 removed outlier: 4.203A pdb=" N PHE K 479 " --> pdb=" O SER K 475 " (cutoff:3.500A) Processing helix chain 'K' and resid 492 through 494 No H-bonds generated for 'chain 'K' and resid 492 through 494' Processing helix chain 'K' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU K 550 " --> pdb=" O THR K 546 " (cutoff:3.500A) Processing helix chain 'K' and resid 554 through 559 removed outlier: 4.030A pdb=" N GLN K 559 " --> pdb=" O HIS K 556 " (cutoff:3.500A) Processing helix chain 'K' and resid 624 through 641 Processing helix chain 'K' and resid 642 through 647 Processing helix chain 'L' and resid 426 through 441 Processing helix chain 'L' and resid 454 through 468 Processing helix chain 'L' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE L 479 " --> pdb=" O SER L 475 " (cutoff:3.500A) Processing helix chain 'L' and resid 492 through 494 No H-bonds generated for 'chain 'L' and resid 492 through 494' Processing helix chain 'L' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU L 550 " --> pdb=" O THR L 546 " (cutoff:3.500A) Processing helix chain 'L' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN L 559 " --> pdb=" O HIS L 556 " (cutoff:3.500A) Processing helix chain 'L' and resid 624 through 641 Processing helix chain 'L' and resid 642 through 647 Processing helix chain 'M' and resid 426 through 441 Processing helix chain 'M' and resid 454 through 468 Processing helix chain 'M' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE M 479 " --> pdb=" O SER M 475 " (cutoff:3.500A) Processing helix chain 'M' and resid 492 through 494 No H-bonds generated for 'chain 'M' and resid 492 through 494' Processing helix chain 'M' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU M 550 " --> pdb=" O THR M 546 " (cutoff:3.500A) Processing helix chain 'M' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN M 559 " --> pdb=" O HIS M 556 " (cutoff:3.500A) Processing helix chain 'M' and resid 624 through 641 Processing helix chain 'M' and resid 642 through 647 Processing helix chain 'N' and resid 426 through 441 Processing helix chain 'N' and resid 454 through 468 Processing helix chain 'N' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE N 479 " --> pdb=" O SER N 475 " (cutoff:3.500A) Processing helix chain 'N' and resid 492 through 494 No H-bonds generated for 'chain 'N' and resid 492 through 494' Processing helix chain 'N' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU N 550 " --> pdb=" O THR N 546 " (cutoff:3.500A) Processing helix chain 'N' and resid 554 through 559 removed outlier: 4.030A pdb=" N GLN N 559 " --> pdb=" O HIS N 556 " (cutoff:3.500A) Processing helix chain 'N' and resid 624 through 641 Processing helix chain 'N' and resid 642 through 647 Processing helix chain 'O' and resid 426 through 441 Processing helix chain 'O' and resid 454 through 468 Processing helix chain 'O' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE O 479 " --> pdb=" O SER O 475 " (cutoff:3.500A) Processing helix chain 'O' and resid 492 through 494 No H-bonds generated for 'chain 'O' and resid 492 through 494' Processing helix chain 'O' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU O 550 " --> pdb=" O THR O 546 " (cutoff:3.500A) Processing helix chain 'O' and resid 554 through 559 removed outlier: 4.030A pdb=" N GLN O 559 " --> pdb=" O HIS O 556 " (cutoff:3.500A) Processing helix chain 'O' and resid 624 through 641 Processing helix chain 'O' and resid 642 through 647 Processing helix chain 'P' and resid 426 through 441 Processing helix chain 'P' and resid 454 through 468 Processing helix chain 'P' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE P 479 " --> pdb=" O SER P 475 " (cutoff:3.500A) Processing helix chain 'P' and resid 492 through 494 No H-bonds generated for 'chain 'P' and resid 492 through 494' Processing helix chain 'P' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU P 550 " --> pdb=" O THR P 546 " (cutoff:3.500A) Processing helix chain 'P' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN P 559 " --> pdb=" O HIS P 556 " (cutoff:3.500A) Processing helix chain 'P' and resid 624 through 641 Processing helix chain 'P' and resid 642 through 647 Processing helix chain 'Q' and resid 426 through 441 Processing helix chain 'Q' and resid 454 through 468 Processing helix chain 'Q' and resid 475 through 491 removed outlier: 4.203A pdb=" N PHE Q 479 " --> pdb=" O SER Q 475 " (cutoff:3.500A) Processing helix chain 'Q' and resid 492 through 494 No H-bonds generated for 'chain 'Q' and resid 492 through 494' Processing helix chain 'Q' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU Q 550 " --> pdb=" O THR Q 546 " (cutoff:3.500A) Processing helix chain 'Q' and resid 554 through 559 removed outlier: 4.030A pdb=" N GLN Q 559 " --> pdb=" O HIS Q 556 " (cutoff:3.500A) Processing helix chain 'Q' and resid 624 through 641 Processing helix chain 'Q' and resid 642 through 647 Processing helix chain 'R' and resid 426 through 441 Processing helix chain 'R' and resid 454 through 468 Processing helix chain 'R' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE R 479 " --> pdb=" O SER R 475 " (cutoff:3.500A) Processing helix chain 'R' and resid 492 through 494 No H-bonds generated for 'chain 'R' and resid 492 through 494' Processing helix chain 'R' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU R 550 " --> pdb=" O THR R 546 " (cutoff:3.500A) Processing helix chain 'R' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN R 559 " --> pdb=" O HIS R 556 " (cutoff:3.500A) Processing helix chain 'R' and resid 624 through 641 Processing helix chain 'R' and resid 642 through 647 Processing helix chain 'S' and resid 426 through 441 Processing helix chain 'S' and resid 454 through 468 Processing helix chain 'S' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE S 479 " --> pdb=" O SER S 475 " (cutoff:3.500A) Processing helix chain 'S' and resid 492 through 494 No H-bonds generated for 'chain 'S' and resid 492 through 494' Processing helix chain 'S' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU S 550 " --> pdb=" O THR S 546 " (cutoff:3.500A) Processing helix chain 'S' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN S 559 " --> pdb=" O HIS S 556 " (cutoff:3.500A) Processing helix chain 'S' and resid 624 through 641 Processing helix chain 'S' and resid 642 through 647 Processing helix chain 'T' and resid 426 through 441 Processing helix chain 'T' and resid 454 through 468 Processing helix chain 'T' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE T 479 " --> pdb=" O SER T 475 " (cutoff:3.500A) Processing helix chain 'T' and resid 492 through 494 No H-bonds generated for 'chain 'T' and resid 492 through 494' Processing helix chain 'T' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU T 550 " --> pdb=" O THR T 546 " (cutoff:3.500A) Processing helix chain 'T' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN T 559 " --> pdb=" O HIS T 556 " (cutoff:3.500A) Processing helix chain 'T' and resid 624 through 641 Processing helix chain 'T' and resid 642 through 647 Processing helix chain 'U' and resid 426 through 441 Processing helix chain 'U' and resid 454 through 468 Processing helix chain 'U' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE U 479 " --> pdb=" O SER U 475 " (cutoff:3.500A) Processing helix chain 'U' and resid 492 through 494 No H-bonds generated for 'chain 'U' and resid 492 through 494' Processing helix chain 'U' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU U 550 " --> pdb=" O THR U 546 " (cutoff:3.500A) Processing helix chain 'U' and resid 554 through 559 removed outlier: 4.030A pdb=" N GLN U 559 " --> pdb=" O HIS U 556 " (cutoff:3.500A) Processing helix chain 'U' and resid 624 through 641 Processing helix chain 'U' and resid 642 through 647 Processing helix chain 'V' and resid 426 through 441 Processing helix chain 'V' and resid 454 through 468 Processing helix chain 'V' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE V 479 " --> pdb=" O SER V 475 " (cutoff:3.500A) Processing helix chain 'V' and resid 492 through 494 No H-bonds generated for 'chain 'V' and resid 492 through 494' Processing helix chain 'V' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU V 550 " --> pdb=" O THR V 546 " (cutoff:3.500A) Processing helix chain 'V' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN V 559 " --> pdb=" O HIS V 556 " (cutoff:3.500A) Processing helix chain 'V' and resid 624 through 641 Processing helix chain 'V' and resid 642 through 647 Processing helix chain 'W' and resid 426 through 441 Processing helix chain 'W' and resid 454 through 468 Processing helix chain 'W' and resid 475 through 491 removed outlier: 4.203A pdb=" N PHE W 479 " --> pdb=" O SER W 475 " (cutoff:3.500A) Processing helix chain 'W' and resid 492 through 494 No H-bonds generated for 'chain 'W' and resid 492 through 494' Processing helix chain 'W' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU W 550 " --> pdb=" O THR W 546 " (cutoff:3.500A) Processing helix chain 'W' and resid 554 through 559 removed outlier: 4.030A pdb=" N GLN W 559 " --> pdb=" O HIS W 556 " (cutoff:3.500A) Processing helix chain 'W' and resid 624 through 641 Processing helix chain 'W' and resid 642 through 647 Processing helix chain 'X' and resid 426 through 441 Processing helix chain 'X' and resid 454 through 468 Processing helix chain 'X' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE X 479 " --> pdb=" O SER X 475 " (cutoff:3.500A) Processing helix chain 'X' and resid 492 through 494 No H-bonds generated for 'chain 'X' and resid 492 through 494' Processing helix chain 'X' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU X 550 " --> pdb=" O THR X 546 " (cutoff:3.500A) Processing helix chain 'X' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN X 559 " --> pdb=" O HIS X 556 " (cutoff:3.500A) Processing helix chain 'X' and resid 624 through 641 Processing helix chain 'X' and resid 642 through 647 Processing helix chain 'Y' and resid 426 through 441 Processing helix chain 'Y' and resid 454 through 468 Processing helix chain 'Y' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE Y 479 " --> pdb=" O SER Y 475 " (cutoff:3.500A) Processing helix chain 'Y' and resid 492 through 494 No H-bonds generated for 'chain 'Y' and resid 492 through 494' Processing helix chain 'Y' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU Y 550 " --> pdb=" O THR Y 546 " (cutoff:3.500A) Processing helix chain 'Y' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN Y 559 " --> pdb=" O HIS Y 556 " (cutoff:3.500A) Processing helix chain 'Y' and resid 624 through 641 Processing helix chain 'Y' and resid 642 through 647 Processing helix chain 'Z' and resid 426 through 441 Processing helix chain 'Z' and resid 454 through 468 Processing helix chain 'Z' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE Z 479 " --> pdb=" O SER Z 475 " (cutoff:3.500A) Processing helix chain 'Z' and resid 492 through 494 No H-bonds generated for 'chain 'Z' and resid 492 through 494' Processing helix chain 'Z' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU Z 550 " --> pdb=" O THR Z 546 " (cutoff:3.500A) Processing helix chain 'Z' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN Z 559 " --> pdb=" O HIS Z 556 " (cutoff:3.500A) Processing helix chain 'Z' and resid 624 through 641 Processing helix chain 'Z' and resid 642 through 647 Processing helix chain '1' and resid 426 through 441 Processing helix chain '1' and resid 454 through 468 Processing helix chain '1' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE 1 479 " --> pdb=" O SER 1 475 " (cutoff:3.500A) Processing helix chain '1' and resid 492 through 494 No H-bonds generated for 'chain '1' and resid 492 through 494' Processing helix chain '1' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU 1 550 " --> pdb=" O THR 1 546 " (cutoff:3.500A) Processing helix chain '1' and resid 554 through 559 removed outlier: 4.030A pdb=" N GLN 1 559 " --> pdb=" O HIS 1 556 " (cutoff:3.500A) Processing helix chain '1' and resid 624 through 641 Processing helix chain '1' and resid 642 through 647 Processing helix chain '2' and resid 426 through 441 Processing helix chain '2' and resid 454 through 468 Processing helix chain '2' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE 2 479 " --> pdb=" O SER 2 475 " (cutoff:3.500A) Processing helix chain '2' and resid 492 through 494 No H-bonds generated for 'chain '2' and resid 492 through 494' Processing helix chain '2' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU 2 550 " --> pdb=" O THR 2 546 " (cutoff:3.500A) Processing helix chain '2' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN 2 559 " --> pdb=" O HIS 2 556 " (cutoff:3.500A) Processing helix chain '2' and resid 624 through 641 Processing helix chain '2' and resid 642 through 647 Processing helix chain '3' and resid 426 through 441 Processing helix chain '3' and resid 454 through 468 Processing helix chain '3' and resid 475 through 491 removed outlier: 4.203A pdb=" N PHE 3 479 " --> pdb=" O SER 3 475 " (cutoff:3.500A) Processing helix chain '3' and resid 492 through 494 No H-bonds generated for 'chain '3' and resid 492 through 494' Processing helix chain '3' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU 3 550 " --> pdb=" O THR 3 546 " (cutoff:3.500A) Processing helix chain '3' and resid 554 through 559 removed outlier: 4.030A pdb=" N GLN 3 559 " --> pdb=" O HIS 3 556 " (cutoff:3.500A) Processing helix chain '3' and resid 624 through 641 Processing helix chain '3' and resid 642 through 647 Processing helix chain '4' and resid 426 through 441 Processing helix chain '4' and resid 454 through 468 Processing helix chain '4' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE 4 479 " --> pdb=" O SER 4 475 " (cutoff:3.500A) Processing helix chain '4' and resid 492 through 494 No H-bonds generated for 'chain '4' and resid 492 through 494' Processing helix chain '4' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU 4 550 " --> pdb=" O THR 4 546 " (cutoff:3.500A) Processing helix chain '4' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN 4 559 " --> pdb=" O HIS 4 556 " (cutoff:3.500A) Processing helix chain '4' and resid 624 through 641 Processing helix chain '4' and resid 642 through 647 Processing helix chain '5' and resid 426 through 441 Processing helix chain '5' and resid 454 through 468 Processing helix chain '5' and resid 475 through 491 removed outlier: 4.203A pdb=" N PHE 5 479 " --> pdb=" O SER 5 475 " (cutoff:3.500A) Processing helix chain '5' and resid 492 through 494 No H-bonds generated for 'chain '5' and resid 492 through 494' Processing helix chain '5' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU 5 550 " --> pdb=" O THR 5 546 " (cutoff:3.500A) Processing helix chain '5' and resid 554 through 559 removed outlier: 4.030A pdb=" N GLN 5 559 " --> pdb=" O HIS 5 556 " (cutoff:3.500A) Processing helix chain '5' and resid 624 through 641 Processing helix chain '5' and resid 642 through 647 Processing helix chain '6' and resid 426 through 441 Processing helix chain '6' and resid 454 through 468 Processing helix chain '6' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE 6 479 " --> pdb=" O SER 6 475 " (cutoff:3.500A) Processing helix chain '6' and resid 492 through 494 No H-bonds generated for 'chain '6' and resid 492 through 494' Processing helix chain '6' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU 6 550 " --> pdb=" O THR 6 546 " (cutoff:3.500A) Processing helix chain '6' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN 6 559 " --> pdb=" O HIS 6 556 " (cutoff:3.500A) Processing helix chain '6' and resid 624 through 641 Processing helix chain '6' and resid 642 through 647 Processing helix chain '7' and resid 426 through 441 Processing helix chain '7' and resid 454 through 468 Processing helix chain '7' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE 7 479 " --> pdb=" O SER 7 475 " (cutoff:3.500A) Processing helix chain '7' and resid 492 through 494 No H-bonds generated for 'chain '7' and resid 492 through 494' Processing helix chain '7' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU 7 550 " --> pdb=" O THR 7 546 " (cutoff:3.500A) Processing helix chain '7' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN 7 559 " --> pdb=" O HIS 7 556 " (cutoff:3.500A) Processing helix chain '7' and resid 624 through 641 Processing helix chain '7' and resid 642 through 647 Processing helix chain '8' and resid 426 through 441 Processing helix chain '8' and resid 454 through 468 Processing helix chain '8' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE 8 479 " --> pdb=" O SER 8 475 " (cutoff:3.500A) Processing helix chain '8' and resid 492 through 494 No H-bonds generated for 'chain '8' and resid 492 through 494' Processing helix chain '8' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU 8 550 " --> pdb=" O THR 8 546 " (cutoff:3.500A) Processing helix chain '8' and resid 554 through 559 removed outlier: 4.030A pdb=" N GLN 8 559 " --> pdb=" O HIS 8 556 " (cutoff:3.500A) Processing helix chain '8' and resid 624 through 641 Processing helix chain '8' and resid 642 through 647 Processing helix chain '9' and resid 426 through 441 Processing helix chain '9' and resid 454 through 468 Processing helix chain '9' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE 9 479 " --> pdb=" O SER 9 475 " (cutoff:3.500A) Processing helix chain '9' and resid 492 through 494 No H-bonds generated for 'chain '9' and resid 492 through 494' Processing helix chain '9' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU 9 550 " --> pdb=" O THR 9 546 " (cutoff:3.500A) Processing helix chain '9' and resid 554 through 559 removed outlier: 4.030A pdb=" N GLN 9 559 " --> pdb=" O HIS 9 556 " (cutoff:3.500A) Processing helix chain '9' and resid 624 through 641 Processing helix chain '9' and resid 642 through 647 Processing helix chain 'a' and resid 426 through 441 Processing helix chain 'a' and resid 454 through 468 Processing helix chain 'a' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE a 479 " --> pdb=" O SER a 475 " (cutoff:3.500A) Processing helix chain 'a' and resid 492 through 494 No H-bonds generated for 'chain 'a' and resid 492 through 494' Processing helix chain 'a' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU a 550 " --> pdb=" O THR a 546 " (cutoff:3.500A) Processing helix chain 'a' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN a 559 " --> pdb=" O HIS a 556 " (cutoff:3.500A) Processing helix chain 'a' and resid 624 through 641 Processing helix chain 'a' and resid 642 through 647 Processing helix chain 'b' and resid 426 through 441 Processing helix chain 'b' and resid 454 through 468 Processing helix chain 'b' and resid 475 through 491 removed outlier: 4.203A pdb=" N PHE b 479 " --> pdb=" O SER b 475 " (cutoff:3.500A) Processing helix chain 'b' and resid 492 through 494 No H-bonds generated for 'chain 'b' and resid 492 through 494' Processing helix chain 'b' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU b 550 " --> pdb=" O THR b 546 " (cutoff:3.500A) Processing helix chain 'b' and resid 554 through 559 removed outlier: 4.030A pdb=" N GLN b 559 " --> pdb=" O HIS b 556 " (cutoff:3.500A) Processing helix chain 'b' and resid 624 through 641 Processing helix chain 'b' and resid 642 through 647 Processing helix chain 'c' and resid 426 through 441 Processing helix chain 'c' and resid 454 through 468 Processing helix chain 'c' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE c 479 " --> pdb=" O SER c 475 " (cutoff:3.500A) Processing helix chain 'c' and resid 492 through 494 No H-bonds generated for 'chain 'c' and resid 492 through 494' Processing helix chain 'c' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU c 550 " --> pdb=" O THR c 546 " (cutoff:3.500A) Processing helix chain 'c' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN c 559 " --> pdb=" O HIS c 556 " (cutoff:3.500A) Processing helix chain 'c' and resid 624 through 641 Processing helix chain 'c' and resid 642 through 647 Processing helix chain 'd' and resid 426 through 441 Processing helix chain 'd' and resid 454 through 468 Processing helix chain 'd' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE d 479 " --> pdb=" O SER d 475 " (cutoff:3.500A) Processing helix chain 'd' and resid 492 through 494 No H-bonds generated for 'chain 'd' and resid 492 through 494' Processing helix chain 'd' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU d 550 " --> pdb=" O THR d 546 " (cutoff:3.500A) Processing helix chain 'd' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN d 559 " --> pdb=" O HIS d 556 " (cutoff:3.500A) Processing helix chain 'd' and resid 624 through 641 Processing helix chain 'd' and resid 642 through 647 Processing helix chain 'e' and resid 426 through 441 Processing helix chain 'e' and resid 454 through 468 Processing helix chain 'e' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE e 479 " --> pdb=" O SER e 475 " (cutoff:3.500A) Processing helix chain 'e' and resid 492 through 494 No H-bonds generated for 'chain 'e' and resid 492 through 494' Processing helix chain 'e' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU e 550 " --> pdb=" O THR e 546 " (cutoff:3.500A) Processing helix chain 'e' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN e 559 " --> pdb=" O HIS e 556 " (cutoff:3.500A) Processing helix chain 'e' and resid 624 through 641 Processing helix chain 'e' and resid 642 through 647 Processing helix chain 'f' and resid 426 through 441 Processing helix chain 'f' and resid 454 through 468 Processing helix chain 'f' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE f 479 " --> pdb=" O SER f 475 " (cutoff:3.500A) Processing helix chain 'f' and resid 492 through 494 No H-bonds generated for 'chain 'f' and resid 492 through 494' Processing helix chain 'f' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU f 550 " --> pdb=" O THR f 546 " (cutoff:3.500A) Processing helix chain 'f' and resid 554 through 559 removed outlier: 4.030A pdb=" N GLN f 559 " --> pdb=" O HIS f 556 " (cutoff:3.500A) Processing helix chain 'f' and resid 624 through 641 Processing helix chain 'f' and resid 642 through 647 Processing helix chain 'g' and resid 426 through 441 Processing helix chain 'g' and resid 454 through 468 Processing helix chain 'g' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE g 479 " --> pdb=" O SER g 475 " (cutoff:3.500A) Processing helix chain 'g' and resid 492 through 494 No H-bonds generated for 'chain 'g' and resid 492 through 494' Processing helix chain 'g' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU g 550 " --> pdb=" O THR g 546 " (cutoff:3.500A) Processing helix chain 'g' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN g 559 " --> pdb=" O HIS g 556 " (cutoff:3.500A) Processing helix chain 'g' and resid 624 through 641 Processing helix chain 'g' and resid 642 through 647 Processing helix chain 'h' and resid 426 through 441 Processing helix chain 'h' and resid 454 through 468 Processing helix chain 'h' and resid 475 through 491 removed outlier: 4.203A pdb=" N PHE h 479 " --> pdb=" O SER h 475 " (cutoff:3.500A) Processing helix chain 'h' and resid 492 through 494 No H-bonds generated for 'chain 'h' and resid 492 through 494' Processing helix chain 'h' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU h 550 " --> pdb=" O THR h 546 " (cutoff:3.500A) Processing helix chain 'h' and resid 554 through 559 removed outlier: 4.030A pdb=" N GLN h 559 " --> pdb=" O HIS h 556 " (cutoff:3.500A) Processing helix chain 'h' and resid 624 through 641 Processing helix chain 'h' and resid 642 through 647 Processing helix chain 'i' and resid 426 through 441 Processing helix chain 'i' and resid 454 through 468 Processing helix chain 'i' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE i 479 " --> pdb=" O SER i 475 " (cutoff:3.500A) Processing helix chain 'i' and resid 492 through 494 No H-bonds generated for 'chain 'i' and resid 492 through 494' Processing helix chain 'i' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU i 550 " --> pdb=" O THR i 546 " (cutoff:3.500A) Processing helix chain 'i' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN i 559 " --> pdb=" O HIS i 556 " (cutoff:3.500A) Processing helix chain 'i' and resid 624 through 641 Processing helix chain 'i' and resid 642 through 647 Processing helix chain 'j' and resid 426 through 441 Processing helix chain 'j' and resid 454 through 468 Processing helix chain 'j' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE j 479 " --> pdb=" O SER j 475 " (cutoff:3.500A) Processing helix chain 'j' and resid 492 through 494 No H-bonds generated for 'chain 'j' and resid 492 through 494' Processing helix chain 'j' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU j 550 " --> pdb=" O THR j 546 " (cutoff:3.500A) Processing helix chain 'j' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN j 559 " --> pdb=" O HIS j 556 " (cutoff:3.500A) Processing helix chain 'j' and resid 624 through 641 Processing helix chain 'j' and resid 642 through 647 Processing helix chain 'k' and resid 426 through 441 Processing helix chain 'k' and resid 454 through 468 Processing helix chain 'k' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE k 479 " --> pdb=" O SER k 475 " (cutoff:3.500A) Processing helix chain 'k' and resid 492 through 494 No H-bonds generated for 'chain 'k' and resid 492 through 494' Processing helix chain 'k' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU k 550 " --> pdb=" O THR k 546 " (cutoff:3.500A) Processing helix chain 'k' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN k 559 " --> pdb=" O HIS k 556 " (cutoff:3.500A) Processing helix chain 'k' and resid 624 through 641 Processing helix chain 'k' and resid 642 through 647 Processing helix chain 'l' and resid 426 through 441 Processing helix chain 'l' and resid 454 through 468 Processing helix chain 'l' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE l 479 " --> pdb=" O SER l 475 " (cutoff:3.500A) Processing helix chain 'l' and resid 492 through 494 No H-bonds generated for 'chain 'l' and resid 492 through 494' Processing helix chain 'l' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU l 550 " --> pdb=" O THR l 546 " (cutoff:3.500A) Processing helix chain 'l' and resid 554 through 559 removed outlier: 4.030A pdb=" N GLN l 559 " --> pdb=" O HIS l 556 " (cutoff:3.500A) Processing helix chain 'l' and resid 624 through 641 Processing helix chain 'l' and resid 642 through 647 Processing helix chain 'm' and resid 426 through 441 Processing helix chain 'm' and resid 454 through 468 Processing helix chain 'm' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE m 479 " --> pdb=" O SER m 475 " (cutoff:3.500A) Processing helix chain 'm' and resid 492 through 494 No H-bonds generated for 'chain 'm' and resid 492 through 494' Processing helix chain 'm' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU m 550 " --> pdb=" O THR m 546 " (cutoff:3.500A) Processing helix chain 'm' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN m 559 " --> pdb=" O HIS m 556 " (cutoff:3.500A) Processing helix chain 'm' and resid 624 through 641 Processing helix chain 'm' and resid 642 through 647 Processing helix chain 'n' and resid 426 through 441 Processing helix chain 'n' and resid 454 through 468 Processing helix chain 'n' and resid 475 through 491 removed outlier: 4.203A pdb=" N PHE n 479 " --> pdb=" O SER n 475 " (cutoff:3.500A) Processing helix chain 'n' and resid 492 through 494 No H-bonds generated for 'chain 'n' and resid 492 through 494' Processing helix chain 'n' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU n 550 " --> pdb=" O THR n 546 " (cutoff:3.500A) Processing helix chain 'n' and resid 554 through 559 removed outlier: 4.030A pdb=" N GLN n 559 " --> pdb=" O HIS n 556 " (cutoff:3.500A) Processing helix chain 'n' and resid 624 through 641 Processing helix chain 'n' and resid 642 through 647 Processing helix chain 'o' and resid 426 through 441 Processing helix chain 'o' and resid 454 through 468 Processing helix chain 'o' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE o 479 " --> pdb=" O SER o 475 " (cutoff:3.500A) Processing helix chain 'o' and resid 492 through 494 No H-bonds generated for 'chain 'o' and resid 492 through 494' Processing helix chain 'o' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU o 550 " --> pdb=" O THR o 546 " (cutoff:3.500A) Processing helix chain 'o' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN o 559 " --> pdb=" O HIS o 556 " (cutoff:3.500A) Processing helix chain 'o' and resid 624 through 641 Processing helix chain 'o' and resid 642 through 647 Processing helix chain 'p' and resid 426 through 441 Processing helix chain 'p' and resid 454 through 468 Processing helix chain 'p' and resid 475 through 491 removed outlier: 4.203A pdb=" N PHE p 479 " --> pdb=" O SER p 475 " (cutoff:3.500A) Processing helix chain 'p' and resid 492 through 494 No H-bonds generated for 'chain 'p' and resid 492 through 494' Processing helix chain 'p' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU p 550 " --> pdb=" O THR p 546 " (cutoff:3.500A) Processing helix chain 'p' and resid 554 through 559 removed outlier: 4.030A pdb=" N GLN p 559 " --> pdb=" O HIS p 556 " (cutoff:3.500A) Processing helix chain 'p' and resid 624 through 641 Processing helix chain 'p' and resid 642 through 647 Processing helix chain 'q' and resid 426 through 441 Processing helix chain 'q' and resid 454 through 468 Processing helix chain 'q' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE q 479 " --> pdb=" O SER q 475 " (cutoff:3.500A) Processing helix chain 'q' and resid 492 through 494 No H-bonds generated for 'chain 'q' and resid 492 through 494' Processing helix chain 'q' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU q 550 " --> pdb=" O THR q 546 " (cutoff:3.500A) Processing helix chain 'q' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN q 559 " --> pdb=" O HIS q 556 " (cutoff:3.500A) Processing helix chain 'q' and resid 624 through 641 Processing helix chain 'q' and resid 642 through 647 Processing helix chain 'r' and resid 426 through 441 Processing helix chain 'r' and resid 454 through 468 Processing helix chain 'r' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE r 479 " --> pdb=" O SER r 475 " (cutoff:3.500A) Processing helix chain 'r' and resid 492 through 494 No H-bonds generated for 'chain 'r' and resid 492 through 494' Processing helix chain 'r' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU r 550 " --> pdb=" O THR r 546 " (cutoff:3.500A) Processing helix chain 'r' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN r 559 " --> pdb=" O HIS r 556 " (cutoff:3.500A) Processing helix chain 'r' and resid 624 through 641 Processing helix chain 'r' and resid 642 through 647 Processing helix chain 's' and resid 426 through 441 Processing helix chain 's' and resid 454 through 468 Processing helix chain 's' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE s 479 " --> pdb=" O SER s 475 " (cutoff:3.500A) Processing helix chain 's' and resid 492 through 494 No H-bonds generated for 'chain 's' and resid 492 through 494' Processing helix chain 's' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU s 550 " --> pdb=" O THR s 546 " (cutoff:3.500A) Processing helix chain 's' and resid 554 through 559 removed outlier: 4.030A pdb=" N GLN s 559 " --> pdb=" O HIS s 556 " (cutoff:3.500A) Processing helix chain 's' and resid 624 through 641 Processing helix chain 's' and resid 642 through 647 Processing helix chain 't' and resid 426 through 441 Processing helix chain 't' and resid 454 through 468 Processing helix chain 't' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE t 479 " --> pdb=" O SER t 475 " (cutoff:3.500A) Processing helix chain 't' and resid 492 through 494 No H-bonds generated for 'chain 't' and resid 492 through 494' Processing helix chain 't' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU t 550 " --> pdb=" O THR t 546 " (cutoff:3.500A) Processing helix chain 't' and resid 554 through 559 removed outlier: 4.030A pdb=" N GLN t 559 " --> pdb=" O HIS t 556 " (cutoff:3.500A) Processing helix chain 't' and resid 624 through 641 Processing helix chain 't' and resid 642 through 647 Processing helix chain 'u' and resid 426 through 441 Processing helix chain 'u' and resid 454 through 468 Processing helix chain 'u' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE u 479 " --> pdb=" O SER u 475 " (cutoff:3.500A) Processing helix chain 'u' and resid 492 through 494 No H-bonds generated for 'chain 'u' and resid 492 through 494' Processing helix chain 'u' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU u 550 " --> pdb=" O THR u 546 " (cutoff:3.500A) Processing helix chain 'u' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN u 559 " --> pdb=" O HIS u 556 " (cutoff:3.500A) Processing helix chain 'u' and resid 624 through 641 Processing helix chain 'u' and resid 642 through 647 Processing helix chain 'v' and resid 426 through 441 Processing helix chain 'v' and resid 454 through 468 Processing helix chain 'v' and resid 475 through 491 removed outlier: 4.203A pdb=" N PHE v 479 " --> pdb=" O SER v 475 " (cutoff:3.500A) Processing helix chain 'v' and resid 492 through 494 No H-bonds generated for 'chain 'v' and resid 492 through 494' Processing helix chain 'v' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU v 550 " --> pdb=" O THR v 546 " (cutoff:3.500A) Processing helix chain 'v' and resid 554 through 559 removed outlier: 4.030A pdb=" N GLN v 559 " --> pdb=" O HIS v 556 " (cutoff:3.500A) Processing helix chain 'v' and resid 624 through 641 Processing helix chain 'v' and resid 642 through 647 Processing helix chain 'w' and resid 426 through 441 Processing helix chain 'w' and resid 454 through 468 Processing helix chain 'w' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE w 479 " --> pdb=" O SER w 475 " (cutoff:3.500A) Processing helix chain 'w' and resid 492 through 494 No H-bonds generated for 'chain 'w' and resid 492 through 494' Processing helix chain 'w' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU w 550 " --> pdb=" O THR w 546 " (cutoff:3.500A) Processing helix chain 'w' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN w 559 " --> pdb=" O HIS w 556 " (cutoff:3.500A) Processing helix chain 'w' and resid 624 through 641 Processing helix chain 'w' and resid 642 through 647 Processing helix chain 'x' and resid 426 through 441 Processing helix chain 'x' and resid 454 through 468 Processing helix chain 'x' and resid 475 through 491 removed outlier: 4.204A pdb=" N PHE x 479 " --> pdb=" O SER x 475 " (cutoff:3.500A) Processing helix chain 'x' and resid 492 through 494 No H-bonds generated for 'chain 'x' and resid 492 through 494' Processing helix chain 'x' and resid 533 through 550 removed outlier: 4.454A pdb=" N GLU x 550 " --> pdb=" O THR x 546 " (cutoff:3.500A) Processing helix chain 'x' and resid 554 through 559 removed outlier: 4.031A pdb=" N GLN x 559 " --> pdb=" O HIS x 556 " (cutoff:3.500A) Processing helix chain 'x' and resid 624 through 641 Processing helix chain 'x' and resid 642 through 647 Processing sheet with id= 1, first strand: chain '0' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP 0 607 " --> pdb=" O LEU 0 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU 0 597 " --> pdb=" O ASP 0 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA 0 609 " --> pdb=" O ASP 0 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP 0 595 " --> pdb=" O ALA 0 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET 0 611 " --> pdb=" O SER 0 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER 0 593 " --> pdb=" O MET 0 611 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N SER 0 613 " --> pdb=" O GLY 0 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR 0 564 " --> pdb=" O LEU 0 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE 0 590 " --> pdb=" O THR 0 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER 0 566 " --> pdb=" O ILE 0 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA 0 592 " --> pdb=" O SER 0 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER 0 512 " --> pdb=" O ILE 0 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN 0 567 " --> pdb=" O SER 0 512 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain '0' and resid 496 through 498 Processing sheet with id= 3, first strand: chain 'A' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP A 607 " --> pdb=" O LEU A 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU A 597 " --> pdb=" O ASP A 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA A 609 " --> pdb=" O ASP A 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP A 595 " --> pdb=" O ALA A 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET A 611 " --> pdb=" O SER A 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER A 593 " --> pdb=" O MET A 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER A 613 " --> pdb=" O GLY A 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR A 564 " --> pdb=" O LEU A 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE A 590 " --> pdb=" O THR A 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER A 566 " --> pdb=" O ILE A 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA A 592 " --> pdb=" O SER A 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER A 512 " --> pdb=" O ILE A 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN A 567 " --> pdb=" O SER A 512 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'A' and resid 496 through 498 Processing sheet with id= 5, first strand: chain 'B' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP B 607 " --> pdb=" O LEU B 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU B 597 " --> pdb=" O ASP B 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA B 609 " --> pdb=" O ASP B 595 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASP B 595 " --> pdb=" O ALA B 609 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N MET B 611 " --> pdb=" O SER B 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER B 593 " --> pdb=" O MET B 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER B 613 " --> pdb=" O GLY B 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR B 564 " --> pdb=" O LEU B 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE B 590 " --> pdb=" O THR B 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER B 566 " --> pdb=" O ILE B 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA B 592 " --> pdb=" O SER B 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER B 512 " --> pdb=" O ILE B 565 " (cutoff:3.500A) removed outlier: 8.202A pdb=" N ASN B 567 " --> pdb=" O SER B 512 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'B' and resid 496 through 498 Processing sheet with id= 7, first strand: chain 'C' and resid 446 through 453 removed outlier: 5.677A pdb=" N ASP C 607 " --> pdb=" O LEU C 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU C 597 " --> pdb=" O ASP C 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA C 609 " --> pdb=" O ASP C 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP C 595 " --> pdb=" O ALA C 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET C 611 " --> pdb=" O SER C 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER C 593 " --> pdb=" O MET C 611 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N SER C 613 " --> pdb=" O GLY C 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR C 564 " --> pdb=" O LEU C 588 " (cutoff:3.500A) removed outlier: 7.786A pdb=" N ILE C 590 " --> pdb=" O THR C 564 " (cutoff:3.500A) removed outlier: 7.009A pdb=" N SER C 566 " --> pdb=" O ILE C 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA C 592 " --> pdb=" O SER C 566 " (cutoff:3.500A) removed outlier: 6.347A pdb=" N SER C 512 " --> pdb=" O ILE C 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN C 567 " --> pdb=" O SER C 512 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'C' and resid 496 through 498 Processing sheet with id= 9, first strand: chain 'D' and resid 446 through 453 removed outlier: 5.677A pdb=" N ASP D 607 " --> pdb=" O LEU D 597 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N LEU D 597 " --> pdb=" O ASP D 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA D 609 " --> pdb=" O ASP D 595 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASP D 595 " --> pdb=" O ALA D 609 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N MET D 611 " --> pdb=" O SER D 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER D 593 " --> pdb=" O MET D 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER D 613 " --> pdb=" O GLY D 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR D 564 " --> pdb=" O LEU D 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE D 590 " --> pdb=" O THR D 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER D 566 " --> pdb=" O ILE D 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA D 592 " --> pdb=" O SER D 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER D 512 " --> pdb=" O ILE D 565 " (cutoff:3.500A) removed outlier: 8.202A pdb=" N ASN D 567 " --> pdb=" O SER D 512 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'D' and resid 496 through 498 Processing sheet with id= 11, first strand: chain 'E' and resid 446 through 453 removed outlier: 5.677A pdb=" N ASP E 607 " --> pdb=" O LEU E 597 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N LEU E 597 " --> pdb=" O ASP E 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA E 609 " --> pdb=" O ASP E 595 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASP E 595 " --> pdb=" O ALA E 609 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N MET E 611 " --> pdb=" O SER E 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER E 593 " --> pdb=" O MET E 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER E 613 " --> pdb=" O GLY E 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR E 564 " --> pdb=" O LEU E 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE E 590 " --> pdb=" O THR E 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER E 566 " --> pdb=" O ILE E 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA E 592 " --> pdb=" O SER E 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER E 512 " --> pdb=" O ILE E 565 " (cutoff:3.500A) removed outlier: 8.202A pdb=" N ASN E 567 " --> pdb=" O SER E 512 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'E' and resid 496 through 498 Processing sheet with id= 13, first strand: chain 'F' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP F 607 " --> pdb=" O LEU F 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU F 597 " --> pdb=" O ASP F 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA F 609 " --> pdb=" O ASP F 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP F 595 " --> pdb=" O ALA F 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET F 611 " --> pdb=" O SER F 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER F 593 " --> pdb=" O MET F 611 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N SER F 613 " --> pdb=" O GLY F 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR F 564 " --> pdb=" O LEU F 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE F 590 " --> pdb=" O THR F 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER F 566 " --> pdb=" O ILE F 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA F 592 " --> pdb=" O SER F 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER F 512 " --> pdb=" O ILE F 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN F 567 " --> pdb=" O SER F 512 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'F' and resid 496 through 498 Processing sheet with id= 15, first strand: chain 'G' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP G 607 " --> pdb=" O LEU G 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU G 597 " --> pdb=" O ASP G 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA G 609 " --> pdb=" O ASP G 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP G 595 " --> pdb=" O ALA G 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET G 611 " --> pdb=" O SER G 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER G 593 " --> pdb=" O MET G 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER G 613 " --> pdb=" O GLY G 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR G 564 " --> pdb=" O LEU G 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE G 590 " --> pdb=" O THR G 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER G 566 " --> pdb=" O ILE G 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA G 592 " --> pdb=" O SER G 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER G 512 " --> pdb=" O ILE G 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN G 567 " --> pdb=" O SER G 512 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'G' and resid 496 through 498 Processing sheet with id= 17, first strand: chain 'H' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP H 607 " --> pdb=" O LEU H 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU H 597 " --> pdb=" O ASP H 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA H 609 " --> pdb=" O ASP H 595 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASP H 595 " --> pdb=" O ALA H 609 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N MET H 611 " --> pdb=" O SER H 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER H 593 " --> pdb=" O MET H 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER H 613 " --> pdb=" O GLY H 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR H 564 " --> pdb=" O LEU H 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE H 590 " --> pdb=" O THR H 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER H 566 " --> pdb=" O ILE H 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA H 592 " --> pdb=" O SER H 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER H 512 " --> pdb=" O ILE H 565 " (cutoff:3.500A) removed outlier: 8.202A pdb=" N ASN H 567 " --> pdb=" O SER H 512 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'H' and resid 496 through 498 Processing sheet with id= 19, first strand: chain 'I' and resid 446 through 453 removed outlier: 5.677A pdb=" N ASP I 607 " --> pdb=" O LEU I 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU I 597 " --> pdb=" O ASP I 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA I 609 " --> pdb=" O ASP I 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP I 595 " --> pdb=" O ALA I 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET I 611 " --> pdb=" O SER I 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER I 593 " --> pdb=" O MET I 611 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N SER I 613 " --> pdb=" O GLY I 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR I 564 " --> pdb=" O LEU I 588 " (cutoff:3.500A) removed outlier: 7.786A pdb=" N ILE I 590 " --> pdb=" O THR I 564 " (cutoff:3.500A) removed outlier: 7.009A pdb=" N SER I 566 " --> pdb=" O ILE I 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA I 592 " --> pdb=" O SER I 566 " (cutoff:3.500A) removed outlier: 6.347A pdb=" N SER I 512 " --> pdb=" O ILE I 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN I 567 " --> pdb=" O SER I 512 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'I' and resid 496 through 498 Processing sheet with id= 21, first strand: chain 'J' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP J 607 " --> pdb=" O LEU J 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU J 597 " --> pdb=" O ASP J 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA J 609 " --> pdb=" O ASP J 595 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASP J 595 " --> pdb=" O ALA J 609 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N MET J 611 " --> pdb=" O SER J 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER J 593 " --> pdb=" O MET J 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER J 613 " --> pdb=" O GLY J 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR J 564 " --> pdb=" O LEU J 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE J 590 " --> pdb=" O THR J 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER J 566 " --> pdb=" O ILE J 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA J 592 " --> pdb=" O SER J 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER J 512 " --> pdb=" O ILE J 565 " (cutoff:3.500A) removed outlier: 8.202A pdb=" N ASN J 567 " --> pdb=" O SER J 512 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'J' and resid 496 through 498 Processing sheet with id= 23, first strand: chain 'K' and resid 446 through 453 removed outlier: 5.677A pdb=" N ASP K 607 " --> pdb=" O LEU K 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU K 597 " --> pdb=" O ASP K 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA K 609 " --> pdb=" O ASP K 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP K 595 " --> pdb=" O ALA K 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET K 611 " --> pdb=" O SER K 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER K 593 " --> pdb=" O MET K 611 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N SER K 613 " --> pdb=" O GLY K 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR K 564 " --> pdb=" O LEU K 588 " (cutoff:3.500A) removed outlier: 7.786A pdb=" N ILE K 590 " --> pdb=" O THR K 564 " (cutoff:3.500A) removed outlier: 7.009A pdb=" N SER K 566 " --> pdb=" O ILE K 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA K 592 " --> pdb=" O SER K 566 " (cutoff:3.500A) removed outlier: 6.347A pdb=" N SER K 512 " --> pdb=" O ILE K 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN K 567 " --> pdb=" O SER K 512 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'K' and resid 496 through 498 Processing sheet with id= 25, first strand: chain 'L' and resid 446 through 453 removed outlier: 5.677A pdb=" N ASP L 607 " --> pdb=" O LEU L 597 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N LEU L 597 " --> pdb=" O ASP L 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA L 609 " --> pdb=" O ASP L 595 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASP L 595 " --> pdb=" O ALA L 609 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N MET L 611 " --> pdb=" O SER L 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER L 593 " --> pdb=" O MET L 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER L 613 " --> pdb=" O GLY L 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR L 564 " --> pdb=" O LEU L 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE L 590 " --> pdb=" O THR L 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER L 566 " --> pdb=" O ILE L 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA L 592 " --> pdb=" O SER L 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER L 512 " --> pdb=" O ILE L 565 " (cutoff:3.500A) removed outlier: 8.202A pdb=" N ASN L 567 " --> pdb=" O SER L 512 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'L' and resid 496 through 498 Processing sheet with id= 27, first strand: chain 'M' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP M 607 " --> pdb=" O LEU M 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU M 597 " --> pdb=" O ASP M 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA M 609 " --> pdb=" O ASP M 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP M 595 " --> pdb=" O ALA M 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET M 611 " --> pdb=" O SER M 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER M 593 " --> pdb=" O MET M 611 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N SER M 613 " --> pdb=" O GLY M 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR M 564 " --> pdb=" O LEU M 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE M 590 " --> pdb=" O THR M 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER M 566 " --> pdb=" O ILE M 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA M 592 " --> pdb=" O SER M 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER M 512 " --> pdb=" O ILE M 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN M 567 " --> pdb=" O SER M 512 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'M' and resid 496 through 498 Processing sheet with id= 29, first strand: chain 'N' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP N 607 " --> pdb=" O LEU N 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU N 597 " --> pdb=" O ASP N 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA N 609 " --> pdb=" O ASP N 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP N 595 " --> pdb=" O ALA N 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET N 611 " --> pdb=" O SER N 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER N 593 " --> pdb=" O MET N 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER N 613 " --> pdb=" O GLY N 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR N 564 " --> pdb=" O LEU N 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE N 590 " --> pdb=" O THR N 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER N 566 " --> pdb=" O ILE N 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA N 592 " --> pdb=" O SER N 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER N 512 " --> pdb=" O ILE N 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN N 567 " --> pdb=" O SER N 512 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'N' and resid 496 through 498 Processing sheet with id= 31, first strand: chain 'O' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP O 607 " --> pdb=" O LEU O 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU O 597 " --> pdb=" O ASP O 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA O 609 " --> pdb=" O ASP O 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP O 595 " --> pdb=" O ALA O 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET O 611 " --> pdb=" O SER O 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER O 593 " --> pdb=" O MET O 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER O 613 " --> pdb=" O GLY O 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR O 564 " --> pdb=" O LEU O 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE O 590 " --> pdb=" O THR O 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER O 566 " --> pdb=" O ILE O 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA O 592 " --> pdb=" O SER O 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER O 512 " --> pdb=" O ILE O 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN O 567 " --> pdb=" O SER O 512 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'O' and resid 496 through 498 Processing sheet with id= 33, first strand: chain 'P' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP P 607 " --> pdb=" O LEU P 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU P 597 " --> pdb=" O ASP P 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA P 609 " --> pdb=" O ASP P 595 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASP P 595 " --> pdb=" O ALA P 609 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N MET P 611 " --> pdb=" O SER P 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER P 593 " --> pdb=" O MET P 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER P 613 " --> pdb=" O GLY P 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR P 564 " --> pdb=" O LEU P 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE P 590 " --> pdb=" O THR P 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER P 566 " --> pdb=" O ILE P 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA P 592 " --> pdb=" O SER P 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER P 512 " --> pdb=" O ILE P 565 " (cutoff:3.500A) removed outlier: 8.202A pdb=" N ASN P 567 " --> pdb=" O SER P 512 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'P' and resid 496 through 498 Processing sheet with id= 35, first strand: chain 'Q' and resid 446 through 453 removed outlier: 5.677A pdb=" N ASP Q 607 " --> pdb=" O LEU Q 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU Q 597 " --> pdb=" O ASP Q 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA Q 609 " --> pdb=" O ASP Q 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP Q 595 " --> pdb=" O ALA Q 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET Q 611 " --> pdb=" O SER Q 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER Q 593 " --> pdb=" O MET Q 611 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N SER Q 613 " --> pdb=" O GLY Q 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR Q 564 " --> pdb=" O LEU Q 588 " (cutoff:3.500A) removed outlier: 7.786A pdb=" N ILE Q 590 " --> pdb=" O THR Q 564 " (cutoff:3.500A) removed outlier: 7.009A pdb=" N SER Q 566 " --> pdb=" O ILE Q 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA Q 592 " --> pdb=" O SER Q 566 " (cutoff:3.500A) removed outlier: 6.347A pdb=" N SER Q 512 " --> pdb=" O ILE Q 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN Q 567 " --> pdb=" O SER Q 512 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'Q' and resid 496 through 498 Processing sheet with id= 37, first strand: chain 'R' and resid 446 through 453 removed outlier: 5.677A pdb=" N ASP R 607 " --> pdb=" O LEU R 597 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N LEU R 597 " --> pdb=" O ASP R 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA R 609 " --> pdb=" O ASP R 595 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASP R 595 " --> pdb=" O ALA R 609 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N MET R 611 " --> pdb=" O SER R 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER R 593 " --> pdb=" O MET R 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER R 613 " --> pdb=" O GLY R 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR R 564 " --> pdb=" O LEU R 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE R 590 " --> pdb=" O THR R 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER R 566 " --> pdb=" O ILE R 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA R 592 " --> pdb=" O SER R 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER R 512 " --> pdb=" O ILE R 565 " (cutoff:3.500A) removed outlier: 8.202A pdb=" N ASN R 567 " --> pdb=" O SER R 512 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'R' and resid 496 through 498 Processing sheet with id= 39, first strand: chain 'S' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP S 607 " --> pdb=" O LEU S 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU S 597 " --> pdb=" O ASP S 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA S 609 " --> pdb=" O ASP S 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP S 595 " --> pdb=" O ALA S 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET S 611 " --> pdb=" O SER S 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER S 593 " --> pdb=" O MET S 611 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N SER S 613 " --> pdb=" O GLY S 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR S 564 " --> pdb=" O LEU S 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE S 590 " --> pdb=" O THR S 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER S 566 " --> pdb=" O ILE S 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA S 592 " --> pdb=" O SER S 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER S 512 " --> pdb=" O ILE S 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN S 567 " --> pdb=" O SER S 512 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'S' and resid 496 through 498 Processing sheet with id= 41, first strand: chain 'T' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP T 607 " --> pdb=" O LEU T 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU T 597 " --> pdb=" O ASP T 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA T 609 " --> pdb=" O ASP T 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP T 595 " --> pdb=" O ALA T 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET T 611 " --> pdb=" O SER T 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER T 593 " --> pdb=" O MET T 611 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N SER T 613 " --> pdb=" O GLY T 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR T 564 " --> pdb=" O LEU T 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE T 590 " --> pdb=" O THR T 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER T 566 " --> pdb=" O ILE T 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA T 592 " --> pdb=" O SER T 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER T 512 " --> pdb=" O ILE T 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN T 567 " --> pdb=" O SER T 512 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'T' and resid 496 through 498 Processing sheet with id= 43, first strand: chain 'U' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP U 607 " --> pdb=" O LEU U 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU U 597 " --> pdb=" O ASP U 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA U 609 " --> pdb=" O ASP U 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP U 595 " --> pdb=" O ALA U 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET U 611 " --> pdb=" O SER U 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER U 593 " --> pdb=" O MET U 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER U 613 " --> pdb=" O GLY U 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR U 564 " --> pdb=" O LEU U 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE U 590 " --> pdb=" O THR U 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER U 566 " --> pdb=" O ILE U 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA U 592 " --> pdb=" O SER U 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER U 512 " --> pdb=" O ILE U 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN U 567 " --> pdb=" O SER U 512 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'U' and resid 496 through 498 Processing sheet with id= 45, first strand: chain 'V' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP V 607 " --> pdb=" O LEU V 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU V 597 " --> pdb=" O ASP V 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA V 609 " --> pdb=" O ASP V 595 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASP V 595 " --> pdb=" O ALA V 609 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N MET V 611 " --> pdb=" O SER V 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER V 593 " --> pdb=" O MET V 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER V 613 " --> pdb=" O GLY V 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR V 564 " --> pdb=" O LEU V 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE V 590 " --> pdb=" O THR V 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER V 566 " --> pdb=" O ILE V 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA V 592 " --> pdb=" O SER V 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER V 512 " --> pdb=" O ILE V 565 " (cutoff:3.500A) removed outlier: 8.202A pdb=" N ASN V 567 " --> pdb=" O SER V 512 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'V' and resid 496 through 498 Processing sheet with id= 47, first strand: chain 'W' and resid 446 through 453 removed outlier: 5.677A pdb=" N ASP W 607 " --> pdb=" O LEU W 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU W 597 " --> pdb=" O ASP W 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA W 609 " --> pdb=" O ASP W 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP W 595 " --> pdb=" O ALA W 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET W 611 " --> pdb=" O SER W 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER W 593 " --> pdb=" O MET W 611 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N SER W 613 " --> pdb=" O GLY W 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR W 564 " --> pdb=" O LEU W 588 " (cutoff:3.500A) removed outlier: 7.786A pdb=" N ILE W 590 " --> pdb=" O THR W 564 " (cutoff:3.500A) removed outlier: 7.009A pdb=" N SER W 566 " --> pdb=" O ILE W 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA W 592 " --> pdb=" O SER W 566 " (cutoff:3.500A) removed outlier: 6.347A pdb=" N SER W 512 " --> pdb=" O ILE W 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN W 567 " --> pdb=" O SER W 512 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'W' and resid 496 through 498 Processing sheet with id= 49, first strand: chain 'X' and resid 446 through 453 removed outlier: 5.677A pdb=" N ASP X 607 " --> pdb=" O LEU X 597 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N LEU X 597 " --> pdb=" O ASP X 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA X 609 " --> pdb=" O ASP X 595 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASP X 595 " --> pdb=" O ALA X 609 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N MET X 611 " --> pdb=" O SER X 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER X 593 " --> pdb=" O MET X 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER X 613 " --> pdb=" O GLY X 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR X 564 " --> pdb=" O LEU X 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE X 590 " --> pdb=" O THR X 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER X 566 " --> pdb=" O ILE X 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA X 592 " --> pdb=" O SER X 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER X 512 " --> pdb=" O ILE X 565 " (cutoff:3.500A) removed outlier: 8.202A pdb=" N ASN X 567 " --> pdb=" O SER X 512 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'X' and resid 496 through 498 Processing sheet with id= 51, first strand: chain 'Y' and resid 446 through 453 removed outlier: 5.677A pdb=" N ASP Y 607 " --> pdb=" O LEU Y 597 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N LEU Y 597 " --> pdb=" O ASP Y 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA Y 609 " --> pdb=" O ASP Y 595 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASP Y 595 " --> pdb=" O ALA Y 609 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N MET Y 611 " --> pdb=" O SER Y 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER Y 593 " --> pdb=" O MET Y 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER Y 613 " --> pdb=" O GLY Y 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR Y 564 " --> pdb=" O LEU Y 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE Y 590 " --> pdb=" O THR Y 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER Y 566 " --> pdb=" O ILE Y 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA Y 592 " --> pdb=" O SER Y 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER Y 512 " --> pdb=" O ILE Y 565 " (cutoff:3.500A) removed outlier: 8.202A pdb=" N ASN Y 567 " --> pdb=" O SER Y 512 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'Y' and resid 496 through 498 Processing sheet with id= 53, first strand: chain 'Z' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP Z 607 " --> pdb=" O LEU Z 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU Z 597 " --> pdb=" O ASP Z 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA Z 609 " --> pdb=" O ASP Z 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP Z 595 " --> pdb=" O ALA Z 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET Z 611 " --> pdb=" O SER Z 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER Z 593 " --> pdb=" O MET Z 611 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N SER Z 613 " --> pdb=" O GLY Z 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR Z 564 " --> pdb=" O LEU Z 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE Z 590 " --> pdb=" O THR Z 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER Z 566 " --> pdb=" O ILE Z 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA Z 592 " --> pdb=" O SER Z 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER Z 512 " --> pdb=" O ILE Z 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN Z 567 " --> pdb=" O SER Z 512 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'Z' and resid 496 through 498 Processing sheet with id= 55, first strand: chain '1' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP 1 607 " --> pdb=" O LEU 1 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU 1 597 " --> pdb=" O ASP 1 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA 1 609 " --> pdb=" O ASP 1 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP 1 595 " --> pdb=" O ALA 1 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET 1 611 " --> pdb=" O SER 1 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER 1 593 " --> pdb=" O MET 1 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER 1 613 " --> pdb=" O GLY 1 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR 1 564 " --> pdb=" O LEU 1 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE 1 590 " --> pdb=" O THR 1 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER 1 566 " --> pdb=" O ILE 1 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA 1 592 " --> pdb=" O SER 1 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER 1 512 " --> pdb=" O ILE 1 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN 1 567 " --> pdb=" O SER 1 512 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain '1' and resid 496 through 498 Processing sheet with id= 57, first strand: chain '2' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP 2 607 " --> pdb=" O LEU 2 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU 2 597 " --> pdb=" O ASP 2 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA 2 609 " --> pdb=" O ASP 2 595 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASP 2 595 " --> pdb=" O ALA 2 609 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N MET 2 611 " --> pdb=" O SER 2 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER 2 593 " --> pdb=" O MET 2 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER 2 613 " --> pdb=" O GLY 2 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR 2 564 " --> pdb=" O LEU 2 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE 2 590 " --> pdb=" O THR 2 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER 2 566 " --> pdb=" O ILE 2 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA 2 592 " --> pdb=" O SER 2 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER 2 512 " --> pdb=" O ILE 2 565 " (cutoff:3.500A) removed outlier: 8.202A pdb=" N ASN 2 567 " --> pdb=" O SER 2 512 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain '2' and resid 496 through 498 Processing sheet with id= 59, first strand: chain '3' and resid 446 through 453 removed outlier: 5.677A pdb=" N ASP 3 607 " --> pdb=" O LEU 3 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU 3 597 " --> pdb=" O ASP 3 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA 3 609 " --> pdb=" O ASP 3 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP 3 595 " --> pdb=" O ALA 3 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET 3 611 " --> pdb=" O SER 3 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER 3 593 " --> pdb=" O MET 3 611 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N SER 3 613 " --> pdb=" O GLY 3 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR 3 564 " --> pdb=" O LEU 3 588 " (cutoff:3.500A) removed outlier: 7.786A pdb=" N ILE 3 590 " --> pdb=" O THR 3 564 " (cutoff:3.500A) removed outlier: 7.009A pdb=" N SER 3 566 " --> pdb=" O ILE 3 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA 3 592 " --> pdb=" O SER 3 566 " (cutoff:3.500A) removed outlier: 6.347A pdb=" N SER 3 512 " --> pdb=" O ILE 3 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN 3 567 " --> pdb=" O SER 3 512 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain '3' and resid 496 through 498 Processing sheet with id= 61, first strand: chain '4' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP 4 607 " --> pdb=" O LEU 4 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU 4 597 " --> pdb=" O ASP 4 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA 4 609 " --> pdb=" O ASP 4 595 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASP 4 595 " --> pdb=" O ALA 4 609 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N MET 4 611 " --> pdb=" O SER 4 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER 4 593 " --> pdb=" O MET 4 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER 4 613 " --> pdb=" O GLY 4 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR 4 564 " --> pdb=" O LEU 4 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE 4 590 " --> pdb=" O THR 4 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER 4 566 " --> pdb=" O ILE 4 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA 4 592 " --> pdb=" O SER 4 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER 4 512 " --> pdb=" O ILE 4 565 " (cutoff:3.500A) removed outlier: 8.202A pdb=" N ASN 4 567 " --> pdb=" O SER 4 512 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain '4' and resid 496 through 498 Processing sheet with id= 63, first strand: chain '5' and resid 446 through 453 removed outlier: 5.677A pdb=" N ASP 5 607 " --> pdb=" O LEU 5 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU 5 597 " --> pdb=" O ASP 5 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA 5 609 " --> pdb=" O ASP 5 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP 5 595 " --> pdb=" O ALA 5 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET 5 611 " --> pdb=" O SER 5 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER 5 593 " --> pdb=" O MET 5 611 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N SER 5 613 " --> pdb=" O GLY 5 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR 5 564 " --> pdb=" O LEU 5 588 " (cutoff:3.500A) removed outlier: 7.786A pdb=" N ILE 5 590 " --> pdb=" O THR 5 564 " (cutoff:3.500A) removed outlier: 7.009A pdb=" N SER 5 566 " --> pdb=" O ILE 5 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA 5 592 " --> pdb=" O SER 5 566 " (cutoff:3.500A) removed outlier: 6.347A pdb=" N SER 5 512 " --> pdb=" O ILE 5 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN 5 567 " --> pdb=" O SER 5 512 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain '5' and resid 496 through 498 Processing sheet with id= 65, first strand: chain '6' and resid 446 through 453 removed outlier: 5.677A pdb=" N ASP 6 607 " --> pdb=" O LEU 6 597 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N LEU 6 597 " --> pdb=" O ASP 6 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA 6 609 " --> pdb=" O ASP 6 595 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASP 6 595 " --> pdb=" O ALA 6 609 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N MET 6 611 " --> pdb=" O SER 6 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER 6 593 " --> pdb=" O MET 6 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER 6 613 " --> pdb=" O GLY 6 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR 6 564 " --> pdb=" O LEU 6 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE 6 590 " --> pdb=" O THR 6 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER 6 566 " --> pdb=" O ILE 6 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA 6 592 " --> pdb=" O SER 6 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER 6 512 " --> pdb=" O ILE 6 565 " (cutoff:3.500A) removed outlier: 8.202A pdb=" N ASN 6 567 " --> pdb=" O SER 6 512 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain '6' and resid 496 through 498 Processing sheet with id= 67, first strand: chain '7' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP 7 607 " --> pdb=" O LEU 7 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU 7 597 " --> pdb=" O ASP 7 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA 7 609 " --> pdb=" O ASP 7 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP 7 595 " --> pdb=" O ALA 7 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET 7 611 " --> pdb=" O SER 7 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER 7 593 " --> pdb=" O MET 7 611 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N SER 7 613 " --> pdb=" O GLY 7 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR 7 564 " --> pdb=" O LEU 7 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE 7 590 " --> pdb=" O THR 7 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER 7 566 " --> pdb=" O ILE 7 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA 7 592 " --> pdb=" O SER 7 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER 7 512 " --> pdb=" O ILE 7 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN 7 567 " --> pdb=" O SER 7 512 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain '7' and resid 496 through 498 Processing sheet with id= 69, first strand: chain '8' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP 8 607 " --> pdb=" O LEU 8 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU 8 597 " --> pdb=" O ASP 8 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA 8 609 " --> pdb=" O ASP 8 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP 8 595 " --> pdb=" O ALA 8 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET 8 611 " --> pdb=" O SER 8 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER 8 593 " --> pdb=" O MET 8 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER 8 613 " --> pdb=" O GLY 8 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR 8 564 " --> pdb=" O LEU 8 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE 8 590 " --> pdb=" O THR 8 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER 8 566 " --> pdb=" O ILE 8 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA 8 592 " --> pdb=" O SER 8 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER 8 512 " --> pdb=" O ILE 8 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN 8 567 " --> pdb=" O SER 8 512 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain '8' and resid 496 through 498 Processing sheet with id= 71, first strand: chain '9' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP 9 607 " --> pdb=" O LEU 9 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU 9 597 " --> pdb=" O ASP 9 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA 9 609 " --> pdb=" O ASP 9 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP 9 595 " --> pdb=" O ALA 9 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET 9 611 " --> pdb=" O SER 9 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER 9 593 " --> pdb=" O MET 9 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER 9 613 " --> pdb=" O GLY 9 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR 9 564 " --> pdb=" O LEU 9 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE 9 590 " --> pdb=" O THR 9 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER 9 566 " --> pdb=" O ILE 9 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA 9 592 " --> pdb=" O SER 9 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER 9 512 " --> pdb=" O ILE 9 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN 9 567 " --> pdb=" O SER 9 512 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain '9' and resid 496 through 498 Processing sheet with id= 73, first strand: chain 'a' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP a 607 " --> pdb=" O LEU a 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU a 597 " --> pdb=" O ASP a 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA a 609 " --> pdb=" O ASP a 595 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASP a 595 " --> pdb=" O ALA a 609 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N MET a 611 " --> pdb=" O SER a 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER a 593 " --> pdb=" O MET a 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER a 613 " --> pdb=" O GLY a 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR a 564 " --> pdb=" O LEU a 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE a 590 " --> pdb=" O THR a 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER a 566 " --> pdb=" O ILE a 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA a 592 " --> pdb=" O SER a 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER a 512 " --> pdb=" O ILE a 565 " (cutoff:3.500A) removed outlier: 8.202A pdb=" N ASN a 567 " --> pdb=" O SER a 512 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'a' and resid 496 through 498 Processing sheet with id= 75, first strand: chain 'b' and resid 446 through 453 removed outlier: 5.677A pdb=" N ASP b 607 " --> pdb=" O LEU b 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU b 597 " --> pdb=" O ASP b 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA b 609 " --> pdb=" O ASP b 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP b 595 " --> pdb=" O ALA b 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET b 611 " --> pdb=" O SER b 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER b 593 " --> pdb=" O MET b 611 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N SER b 613 " --> pdb=" O GLY b 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR b 564 " --> pdb=" O LEU b 588 " (cutoff:3.500A) removed outlier: 7.786A pdb=" N ILE b 590 " --> pdb=" O THR b 564 " (cutoff:3.500A) removed outlier: 7.009A pdb=" N SER b 566 " --> pdb=" O ILE b 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA b 592 " --> pdb=" O SER b 566 " (cutoff:3.500A) removed outlier: 6.347A pdb=" N SER b 512 " --> pdb=" O ILE b 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN b 567 " --> pdb=" O SER b 512 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'b' and resid 496 through 498 Processing sheet with id= 77, first strand: chain 'c' and resid 446 through 453 removed outlier: 5.677A pdb=" N ASP c 607 " --> pdb=" O LEU c 597 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N LEU c 597 " --> pdb=" O ASP c 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA c 609 " --> pdb=" O ASP c 595 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASP c 595 " --> pdb=" O ALA c 609 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N MET c 611 " --> pdb=" O SER c 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER c 593 " --> pdb=" O MET c 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER c 613 " --> pdb=" O GLY c 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR c 564 " --> pdb=" O LEU c 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE c 590 " --> pdb=" O THR c 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER c 566 " --> pdb=" O ILE c 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA c 592 " --> pdb=" O SER c 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER c 512 " --> pdb=" O ILE c 565 " (cutoff:3.500A) removed outlier: 8.202A pdb=" N ASN c 567 " --> pdb=" O SER c 512 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'c' and resid 496 through 498 Processing sheet with id= 79, first strand: chain 'd' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP d 607 " --> pdb=" O LEU d 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU d 597 " --> pdb=" O ASP d 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA d 609 " --> pdb=" O ASP d 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP d 595 " --> pdb=" O ALA d 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET d 611 " --> pdb=" O SER d 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER d 593 " --> pdb=" O MET d 611 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N SER d 613 " --> pdb=" O GLY d 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR d 564 " --> pdb=" O LEU d 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE d 590 " --> pdb=" O THR d 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER d 566 " --> pdb=" O ILE d 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA d 592 " --> pdb=" O SER d 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER d 512 " --> pdb=" O ILE d 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN d 567 " --> pdb=" O SER d 512 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'd' and resid 496 through 498 Processing sheet with id= 81, first strand: chain 'e' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP e 607 " --> pdb=" O LEU e 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU e 597 " --> pdb=" O ASP e 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA e 609 " --> pdb=" O ASP e 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP e 595 " --> pdb=" O ALA e 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET e 611 " --> pdb=" O SER e 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER e 593 " --> pdb=" O MET e 611 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N SER e 613 " --> pdb=" O GLY e 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR e 564 " --> pdb=" O LEU e 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE e 590 " --> pdb=" O THR e 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER e 566 " --> pdb=" O ILE e 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA e 592 " --> pdb=" O SER e 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER e 512 " --> pdb=" O ILE e 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN e 567 " --> pdb=" O SER e 512 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'e' and resid 496 through 498 Processing sheet with id= 83, first strand: chain 'f' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP f 607 " --> pdb=" O LEU f 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU f 597 " --> pdb=" O ASP f 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA f 609 " --> pdb=" O ASP f 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP f 595 " --> pdb=" O ALA f 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET f 611 " --> pdb=" O SER f 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER f 593 " --> pdb=" O MET f 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER f 613 " --> pdb=" O GLY f 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR f 564 " --> pdb=" O LEU f 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE f 590 " --> pdb=" O THR f 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER f 566 " --> pdb=" O ILE f 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA f 592 " --> pdb=" O SER f 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER f 512 " --> pdb=" O ILE f 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN f 567 " --> pdb=" O SER f 512 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'f' and resid 496 through 498 Processing sheet with id= 85, first strand: chain 'g' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP g 607 " --> pdb=" O LEU g 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU g 597 " --> pdb=" O ASP g 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA g 609 " --> pdb=" O ASP g 595 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASP g 595 " --> pdb=" O ALA g 609 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N MET g 611 " --> pdb=" O SER g 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER g 593 " --> pdb=" O MET g 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER g 613 " --> pdb=" O GLY g 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR g 564 " --> pdb=" O LEU g 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE g 590 " --> pdb=" O THR g 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER g 566 " --> pdb=" O ILE g 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA g 592 " --> pdb=" O SER g 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER g 512 " --> pdb=" O ILE g 565 " (cutoff:3.500A) removed outlier: 8.202A pdb=" N ASN g 567 " --> pdb=" O SER g 512 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'g' and resid 496 through 498 Processing sheet with id= 87, first strand: chain 'h' and resid 446 through 453 removed outlier: 5.677A pdb=" N ASP h 607 " --> pdb=" O LEU h 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU h 597 " --> pdb=" O ASP h 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA h 609 " --> pdb=" O ASP h 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP h 595 " --> pdb=" O ALA h 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET h 611 " --> pdb=" O SER h 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER h 593 " --> pdb=" O MET h 611 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N SER h 613 " --> pdb=" O GLY h 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR h 564 " --> pdb=" O LEU h 588 " (cutoff:3.500A) removed outlier: 7.786A pdb=" N ILE h 590 " --> pdb=" O THR h 564 " (cutoff:3.500A) removed outlier: 7.009A pdb=" N SER h 566 " --> pdb=" O ILE h 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA h 592 " --> pdb=" O SER h 566 " (cutoff:3.500A) removed outlier: 6.347A pdb=" N SER h 512 " --> pdb=" O ILE h 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN h 567 " --> pdb=" O SER h 512 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'h' and resid 496 through 498 Processing sheet with id= 89, first strand: chain 'i' and resid 446 through 453 removed outlier: 5.677A pdb=" N ASP i 607 " --> pdb=" O LEU i 597 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N LEU i 597 " --> pdb=" O ASP i 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA i 609 " --> pdb=" O ASP i 595 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASP i 595 " --> pdb=" O ALA i 609 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N MET i 611 " --> pdb=" O SER i 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER i 593 " --> pdb=" O MET i 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER i 613 " --> pdb=" O GLY i 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR i 564 " --> pdb=" O LEU i 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE i 590 " --> pdb=" O THR i 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER i 566 " --> pdb=" O ILE i 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA i 592 " --> pdb=" O SER i 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER i 512 " --> pdb=" O ILE i 565 " (cutoff:3.500A) removed outlier: 8.202A pdb=" N ASN i 567 " --> pdb=" O SER i 512 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'i' and resid 496 through 498 Processing sheet with id= 91, first strand: chain 'j' and resid 446 through 453 removed outlier: 5.677A pdb=" N ASP j 607 " --> pdb=" O LEU j 597 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N LEU j 597 " --> pdb=" O ASP j 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA j 609 " --> pdb=" O ASP j 595 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASP j 595 " --> pdb=" O ALA j 609 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N MET j 611 " --> pdb=" O SER j 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER j 593 " --> pdb=" O MET j 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER j 613 " --> pdb=" O GLY j 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR j 564 " --> pdb=" O LEU j 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE j 590 " --> pdb=" O THR j 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER j 566 " --> pdb=" O ILE j 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA j 592 " --> pdb=" O SER j 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER j 512 " --> pdb=" O ILE j 565 " (cutoff:3.500A) removed outlier: 8.202A pdb=" N ASN j 567 " --> pdb=" O SER j 512 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'j' and resid 496 through 498 Processing sheet with id= 93, first strand: chain 'k' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP k 607 " --> pdb=" O LEU k 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU k 597 " --> pdb=" O ASP k 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA k 609 " --> pdb=" O ASP k 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP k 595 " --> pdb=" O ALA k 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET k 611 " --> pdb=" O SER k 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER k 593 " --> pdb=" O MET k 611 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N SER k 613 " --> pdb=" O GLY k 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR k 564 " --> pdb=" O LEU k 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE k 590 " --> pdb=" O THR k 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER k 566 " --> pdb=" O ILE k 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA k 592 " --> pdb=" O SER k 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER k 512 " --> pdb=" O ILE k 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN k 567 " --> pdb=" O SER k 512 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'k' and resid 496 through 498 Processing sheet with id= 95, first strand: chain 'l' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP l 607 " --> pdb=" O LEU l 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU l 597 " --> pdb=" O ASP l 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA l 609 " --> pdb=" O ASP l 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP l 595 " --> pdb=" O ALA l 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET l 611 " --> pdb=" O SER l 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER l 593 " --> pdb=" O MET l 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER l 613 " --> pdb=" O GLY l 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR l 564 " --> pdb=" O LEU l 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE l 590 " --> pdb=" O THR l 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER l 566 " --> pdb=" O ILE l 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA l 592 " --> pdb=" O SER l 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER l 512 " --> pdb=" O ILE l 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN l 567 " --> pdb=" O SER l 512 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 'l' and resid 496 through 498 Processing sheet with id= 97, first strand: chain 'm' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP m 607 " --> pdb=" O LEU m 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU m 597 " --> pdb=" O ASP m 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA m 609 " --> pdb=" O ASP m 595 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASP m 595 " --> pdb=" O ALA m 609 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N MET m 611 " --> pdb=" O SER m 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER m 593 " --> pdb=" O MET m 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER m 613 " --> pdb=" O GLY m 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR m 564 " --> pdb=" O LEU m 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE m 590 " --> pdb=" O THR m 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER m 566 " --> pdb=" O ILE m 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA m 592 " --> pdb=" O SER m 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER m 512 " --> pdb=" O ILE m 565 " (cutoff:3.500A) removed outlier: 8.202A pdb=" N ASN m 567 " --> pdb=" O SER m 512 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain 'm' and resid 496 through 498 Processing sheet with id= 99, first strand: chain 'n' and resid 446 through 453 removed outlier: 5.677A pdb=" N ASP n 607 " --> pdb=" O LEU n 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU n 597 " --> pdb=" O ASP n 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA n 609 " --> pdb=" O ASP n 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP n 595 " --> pdb=" O ALA n 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET n 611 " --> pdb=" O SER n 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER n 593 " --> pdb=" O MET n 611 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N SER n 613 " --> pdb=" O GLY n 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR n 564 " --> pdb=" O LEU n 588 " (cutoff:3.500A) removed outlier: 7.786A pdb=" N ILE n 590 " --> pdb=" O THR n 564 " (cutoff:3.500A) removed outlier: 7.009A pdb=" N SER n 566 " --> pdb=" O ILE n 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA n 592 " --> pdb=" O SER n 566 " (cutoff:3.500A) removed outlier: 6.347A pdb=" N SER n 512 " --> pdb=" O ILE n 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN n 567 " --> pdb=" O SER n 512 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'n' and resid 496 through 498 Processing sheet with id=101, first strand: chain 'o' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP o 607 " --> pdb=" O LEU o 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU o 597 " --> pdb=" O ASP o 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA o 609 " --> pdb=" O ASP o 595 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASP o 595 " --> pdb=" O ALA o 609 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N MET o 611 " --> pdb=" O SER o 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER o 593 " --> pdb=" O MET o 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER o 613 " --> pdb=" O GLY o 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR o 564 " --> pdb=" O LEU o 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE o 590 " --> pdb=" O THR o 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER o 566 " --> pdb=" O ILE o 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA o 592 " --> pdb=" O SER o 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER o 512 " --> pdb=" O ILE o 565 " (cutoff:3.500A) removed outlier: 8.202A pdb=" N ASN o 567 " --> pdb=" O SER o 512 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'o' and resid 496 through 498 Processing sheet with id=103, first strand: chain 'p' and resid 446 through 453 removed outlier: 5.677A pdb=" N ASP p 607 " --> pdb=" O LEU p 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU p 597 " --> pdb=" O ASP p 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA p 609 " --> pdb=" O ASP p 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP p 595 " --> pdb=" O ALA p 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET p 611 " --> pdb=" O SER p 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER p 593 " --> pdb=" O MET p 611 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N SER p 613 " --> pdb=" O GLY p 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR p 564 " --> pdb=" O LEU p 588 " (cutoff:3.500A) removed outlier: 7.786A pdb=" N ILE p 590 " --> pdb=" O THR p 564 " (cutoff:3.500A) removed outlier: 7.009A pdb=" N SER p 566 " --> pdb=" O ILE p 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA p 592 " --> pdb=" O SER p 566 " (cutoff:3.500A) removed outlier: 6.347A pdb=" N SER p 512 " --> pdb=" O ILE p 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN p 567 " --> pdb=" O SER p 512 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'p' and resid 496 through 498 Processing sheet with id=105, first strand: chain 'q' and resid 446 through 453 removed outlier: 5.677A pdb=" N ASP q 607 " --> pdb=" O LEU q 597 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N LEU q 597 " --> pdb=" O ASP q 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA q 609 " --> pdb=" O ASP q 595 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASP q 595 " --> pdb=" O ALA q 609 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N MET q 611 " --> pdb=" O SER q 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER q 593 " --> pdb=" O MET q 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER q 613 " --> pdb=" O GLY q 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR q 564 " --> pdb=" O LEU q 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE q 590 " --> pdb=" O THR q 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER q 566 " --> pdb=" O ILE q 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA q 592 " --> pdb=" O SER q 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER q 512 " --> pdb=" O ILE q 565 " (cutoff:3.500A) removed outlier: 8.202A pdb=" N ASN q 567 " --> pdb=" O SER q 512 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain 'q' and resid 496 through 498 Processing sheet with id=107, first strand: chain 'r' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP r 607 " --> pdb=" O LEU r 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU r 597 " --> pdb=" O ASP r 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA r 609 " --> pdb=" O ASP r 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP r 595 " --> pdb=" O ALA r 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET r 611 " --> pdb=" O SER r 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER r 593 " --> pdb=" O MET r 611 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N SER r 613 " --> pdb=" O GLY r 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR r 564 " --> pdb=" O LEU r 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE r 590 " --> pdb=" O THR r 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER r 566 " --> pdb=" O ILE r 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA r 592 " --> pdb=" O SER r 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER r 512 " --> pdb=" O ILE r 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN r 567 " --> pdb=" O SER r 512 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain 'r' and resid 496 through 498 Processing sheet with id=109, first strand: chain 's' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP s 607 " --> pdb=" O LEU s 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU s 597 " --> pdb=" O ASP s 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA s 609 " --> pdb=" O ASP s 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP s 595 " --> pdb=" O ALA s 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET s 611 " --> pdb=" O SER s 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER s 593 " --> pdb=" O MET s 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER s 613 " --> pdb=" O GLY s 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR s 564 " --> pdb=" O LEU s 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE s 590 " --> pdb=" O THR s 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER s 566 " --> pdb=" O ILE s 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA s 592 " --> pdb=" O SER s 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER s 512 " --> pdb=" O ILE s 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN s 567 " --> pdb=" O SER s 512 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain 's' and resid 496 through 498 Processing sheet with id=111, first strand: chain 't' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP t 607 " --> pdb=" O LEU t 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU t 597 " --> pdb=" O ASP t 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA t 609 " --> pdb=" O ASP t 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP t 595 " --> pdb=" O ALA t 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET t 611 " --> pdb=" O SER t 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER t 593 " --> pdb=" O MET t 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER t 613 " --> pdb=" O GLY t 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR t 564 " --> pdb=" O LEU t 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE t 590 " --> pdb=" O THR t 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER t 566 " --> pdb=" O ILE t 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA t 592 " --> pdb=" O SER t 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER t 512 " --> pdb=" O ILE t 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN t 567 " --> pdb=" O SER t 512 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain 't' and resid 496 through 498 Processing sheet with id=113, first strand: chain 'u' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP u 607 " --> pdb=" O LEU u 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU u 597 " --> pdb=" O ASP u 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA u 609 " --> pdb=" O ASP u 595 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASP u 595 " --> pdb=" O ALA u 609 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N MET u 611 " --> pdb=" O SER u 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER u 593 " --> pdb=" O MET u 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER u 613 " --> pdb=" O GLY u 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR u 564 " --> pdb=" O LEU u 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE u 590 " --> pdb=" O THR u 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER u 566 " --> pdb=" O ILE u 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA u 592 " --> pdb=" O SER u 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER u 512 " --> pdb=" O ILE u 565 " (cutoff:3.500A) removed outlier: 8.202A pdb=" N ASN u 567 " --> pdb=" O SER u 512 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain 'u' and resid 496 through 498 Processing sheet with id=115, first strand: chain 'v' and resid 446 through 453 removed outlier: 5.677A pdb=" N ASP v 607 " --> pdb=" O LEU v 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU v 597 " --> pdb=" O ASP v 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA v 609 " --> pdb=" O ASP v 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP v 595 " --> pdb=" O ALA v 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET v 611 " --> pdb=" O SER v 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER v 593 " --> pdb=" O MET v 611 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N SER v 613 " --> pdb=" O GLY v 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR v 564 " --> pdb=" O LEU v 588 " (cutoff:3.500A) removed outlier: 7.786A pdb=" N ILE v 590 " --> pdb=" O THR v 564 " (cutoff:3.500A) removed outlier: 7.009A pdb=" N SER v 566 " --> pdb=" O ILE v 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA v 592 " --> pdb=" O SER v 566 " (cutoff:3.500A) removed outlier: 6.347A pdb=" N SER v 512 " --> pdb=" O ILE v 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN v 567 " --> pdb=" O SER v 512 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain 'v' and resid 496 through 498 Processing sheet with id=117, first strand: chain 'w' and resid 446 through 453 removed outlier: 5.677A pdb=" N ASP w 607 " --> pdb=" O LEU w 597 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N LEU w 597 " --> pdb=" O ASP w 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA w 609 " --> pdb=" O ASP w 595 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASP w 595 " --> pdb=" O ALA w 609 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N MET w 611 " --> pdb=" O SER w 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER w 593 " --> pdb=" O MET w 611 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER w 613 " --> pdb=" O GLY w 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR w 564 " --> pdb=" O LEU w 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE w 590 " --> pdb=" O THR w 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER w 566 " --> pdb=" O ILE w 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA w 592 " --> pdb=" O SER w 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER w 512 " --> pdb=" O ILE w 565 " (cutoff:3.500A) removed outlier: 8.202A pdb=" N ASN w 567 " --> pdb=" O SER w 512 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain 'w' and resid 496 through 498 Processing sheet with id=119, first strand: chain 'x' and resid 446 through 453 removed outlier: 5.678A pdb=" N ASP x 607 " --> pdb=" O LEU x 597 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N LEU x 597 " --> pdb=" O ASP x 607 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA x 609 " --> pdb=" O ASP x 595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP x 595 " --> pdb=" O ALA x 609 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N MET x 611 " --> pdb=" O SER x 593 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N SER x 593 " --> pdb=" O MET x 611 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N SER x 613 " --> pdb=" O GLY x 591 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR x 564 " --> pdb=" O LEU x 588 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE x 590 " --> pdb=" O THR x 564 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N SER x 566 " --> pdb=" O ILE x 590 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N ALA x 592 " --> pdb=" O SER x 566 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER x 512 " --> pdb=" O ILE x 565 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASN x 567 " --> pdb=" O SER x 512 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain 'x' and resid 496 through 498 5040 hydrogen bonds defined for protein. 13860 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: 44.89 Time building geometry restraints manager: 30.63 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 27492 1.33 - 1.45: 18996 1.45 - 1.58: 59772 1.58 - 1.70: 60 1.70 - 1.83: 1020 Bond restraints: 107340 Sorted by residual: bond pdb=" CA THR 1 562 " pdb=" CB THR 1 562 " ideal model delta sigma weight residual 1.535 1.607 -0.072 1.37e-02 5.33e+03 2.76e+01 bond pdb=" CA THR f 562 " pdb=" CB THR f 562 " ideal model delta sigma weight residual 1.535 1.607 -0.072 1.37e-02 5.33e+03 2.76e+01 bond pdb=" CA THR O 562 " pdb=" CB THR O 562 " ideal model delta sigma weight residual 1.535 1.607 -0.072 1.37e-02 5.33e+03 2.76e+01 bond pdb=" CA THR A 562 " pdb=" CB THR A 562 " ideal model delta sigma weight residual 1.535 1.607 -0.072 1.37e-02 5.33e+03 2.76e+01 bond pdb=" CA THR 9 562 " pdb=" CB THR 9 562 " ideal model delta sigma weight residual 1.535 1.607 -0.072 1.37e-02 5.33e+03 2.76e+01 ... (remaining 107335 not shown) Histogram of bond angle deviations from ideal: 100.25 - 107.50: 5760 107.50 - 114.75: 63972 114.75 - 122.00: 54456 122.00 - 129.25: 20652 129.25 - 136.50: 660 Bond angle restraints: 145500 Sorted by residual: angle pdb=" N ARG W 621 " pdb=" CA ARG W 621 " pdb=" C ARG W 621 " ideal model delta sigma weight residual 113.88 103.91 9.97 1.23e+00 6.61e-01 6.57e+01 angle pdb=" N ARG b 621 " pdb=" CA ARG b 621 " pdb=" C ARG b 621 " ideal model delta sigma weight residual 113.88 103.91 9.97 1.23e+00 6.61e-01 6.57e+01 angle pdb=" N ARG p 621 " pdb=" CA ARG p 621 " pdb=" C ARG p 621 " ideal model delta sigma weight residual 113.88 103.91 9.97 1.23e+00 6.61e-01 6.57e+01 angle pdb=" N ARG n 621 " pdb=" CA ARG n 621 " pdb=" C ARG n 621 " ideal model delta sigma weight residual 113.88 103.91 9.97 1.23e+00 6.61e-01 6.57e+01 angle pdb=" N ARG v 621 " pdb=" CA ARG v 621 " pdb=" C ARG v 621 " ideal model delta sigma weight residual 113.88 103.91 9.97 1.23e+00 6.61e-01 6.57e+01 ... (remaining 145495 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.74: 57228 17.74 - 35.49: 5052 35.49 - 53.23: 2460 53.23 - 70.97: 780 70.97 - 88.71: 60 Dihedral angle restraints: 65580 sinusoidal: 25860 harmonic: 39720 Sorted by residual: dihedral pdb=" CA ASN P 581 " pdb=" C ASN P 581 " pdb=" N PRO P 582 " pdb=" CA PRO P 582 " ideal model delta harmonic sigma weight residual -180.00 -153.15 -26.85 0 5.00e+00 4.00e-02 2.88e+01 dihedral pdb=" CA ASN V 581 " pdb=" C ASN V 581 " pdb=" N PRO V 582 " pdb=" CA PRO V 582 " ideal model delta harmonic sigma weight residual -180.00 -153.15 -26.85 0 5.00e+00 4.00e-02 2.88e+01 dihedral pdb=" CA ASN 2 581 " pdb=" C ASN 2 581 " pdb=" N PRO 2 582 " pdb=" CA PRO 2 582 " ideal model delta harmonic sigma weight residual -180.00 -153.15 -26.85 0 5.00e+00 4.00e-02 2.88e+01 ... (remaining 65577 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.055: 11148 0.055 - 0.110: 4656 0.110 - 0.164: 1284 0.164 - 0.219: 312 0.219 - 0.274: 120 Chirality restraints: 17520 Sorted by residual: chirality pdb=" CA ILE Y 565 " pdb=" N ILE Y 565 " pdb=" C ILE Y 565 " pdb=" CB ILE Y 565 " both_signs ideal model delta sigma weight residual False 2.43 2.71 -0.27 2.00e-01 2.50e+01 1.88e+00 chirality pdb=" CA ILE L 565 " pdb=" N ILE L 565 " pdb=" C ILE L 565 " pdb=" CB ILE L 565 " both_signs ideal model delta sigma weight residual False 2.43 2.71 -0.27 2.00e-01 2.50e+01 1.88e+00 chirality pdb=" CA ILE 6 565 " pdb=" N ILE 6 565 " pdb=" C ILE 6 565 " pdb=" CB ILE 6 565 " both_signs ideal model delta sigma weight residual False 2.43 2.71 -0.27 2.00e-01 2.50e+01 1.88e+00 ... (remaining 17517 not shown) Planarity restraints: 18480 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR 2 447 " 0.031 2.00e-02 2.50e+03 1.86e-02 6.88e+00 pdb=" CG TYR 2 447 " -0.040 2.00e-02 2.50e+03 pdb=" CD1 TYR 2 447 " 0.002 2.00e-02 2.50e+03 pdb=" CD2 TYR 2 447 " -0.004 2.00e-02 2.50e+03 pdb=" CE1 TYR 2 447 " -0.005 2.00e-02 2.50e+03 pdb=" CE2 TYR 2 447 " 0.002 2.00e-02 2.50e+03 pdb=" CZ TYR 2 447 " 0.002 2.00e-02 2.50e+03 pdb=" OH TYR 2 447 " 0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR 4 447 " 0.031 2.00e-02 2.50e+03 1.86e-02 6.88e+00 pdb=" CG TYR 4 447 " -0.040 2.00e-02 2.50e+03 pdb=" CD1 TYR 4 447 " 0.002 2.00e-02 2.50e+03 pdb=" CD2 TYR 4 447 " -0.004 2.00e-02 2.50e+03 pdb=" CE1 TYR 4 447 " -0.005 2.00e-02 2.50e+03 pdb=" CE2 TYR 4 447 " 0.002 2.00e-02 2.50e+03 pdb=" CZ TYR 4 447 " 0.002 2.00e-02 2.50e+03 pdb=" OH TYR 4 447 " 0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR B 447 " 0.031 2.00e-02 2.50e+03 1.86e-02 6.88e+00 pdb=" CG TYR B 447 " -0.040 2.00e-02 2.50e+03 pdb=" CD1 TYR B 447 " 0.002 2.00e-02 2.50e+03 pdb=" CD2 TYR B 447 " -0.004 2.00e-02 2.50e+03 pdb=" CE1 TYR B 447 " -0.005 2.00e-02 2.50e+03 pdb=" CE2 TYR B 447 " 0.002 2.00e-02 2.50e+03 pdb=" CZ TYR B 447 " 0.002 2.00e-02 2.50e+03 pdb=" OH TYR B 447 " 0.011 2.00e-02 2.50e+03 ... (remaining 18477 not shown) Histogram of nonbonded interaction distances: 2.27 - 2.80: 26112 2.80 - 3.32: 101934 3.32 - 3.85: 171552 3.85 - 4.37: 199212 4.37 - 4.90: 333936 Nonbonded interactions: 832746 Sorted by model distance: nonbonded pdb=" N ASN 5 581 " pdb=" OD1 ASN 5 581 " model vdw 2.273 2.520 nonbonded pdb=" N ASN C 581 " pdb=" OD1 ASN C 581 " model vdw 2.273 2.520 nonbonded pdb=" N ASN I 581 " pdb=" OD1 ASN I 581 " model vdw 2.273 2.520 nonbonded pdb=" N ASN K 581 " pdb=" OD1 ASN K 581 " model vdw 2.273 2.520 nonbonded pdb=" N ASN Q 581 " pdb=" OD1 ASN Q 581 " model vdw 2.273 2.520 ... (remaining 832741 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic 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: 0.680 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.080 Extract box with map and model: 8.600 Check model and map are aligned: 1.220 Set scattering table: 0.740 Process input model: 206.180 Find NCS groups from input model: 5.620 Set up NCS constraints: 1.370 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.400 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 226.910 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8550 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 : 0.010 0.072 107340 Z= 0.646 Angle : 1.572 11.499 145500 Z= 1.027 Chirality : 0.068 0.274 17520 Planarity : 0.006 0.033 18480 Dihedral : 17.752 88.711 39660 Min Nonbonded Distance : 2.273 Molprobity Statistics. All-atom Clashscore : 14.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.67 % Favored : 97.33 % Rotamer: Outliers : 17.87 % Allowed : 13.10 % Favored : 69.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.00 (0.06), residues: 13500 helix: -2.11 (0.05), residues: 5340 sheet: -0.99 (0.10), residues: 2460 loop : -0.37 (0.08), residues: 5700 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.007 TRP 3 631 HIS 0.005 0.001 HIS o 445 PHE 0.034 0.005 PHE i 635 TYR 0.040 0.007 TYR 4 447 ARG 0.006 0.001 ARG R 461 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27000 Ramachandran restraints generated. 13500 Oldfield, 0 Emsley, 13500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27000 Ramachandran restraints generated. 13500 Oldfield, 0 Emsley, 13500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5094 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2112 poor density : 2982 time to evaluate : 9.473 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 outliers start: 2112 outliers final: 917 residues processed: 4698 average time/residue: 0.9548 time to fit residues: 7633.3100 Evaluate side-chains 3317 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 917 poor density : 2400 time to evaluate : 9.275 Switching outliers to nearest non-outliers outliers start: 917 outliers final: 0 residues processed: 917 average time/residue: 0.7370 time to fit residues: 1290.7755 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1114 optimal weight: 4.9990 chunk 1000 optimal weight: 20.0000 chunk 555 optimal weight: 7.9990 chunk 341 optimal weight: 9.9990 chunk 674 optimal weight: 9.9990 chunk 534 optimal weight: 5.9990 chunk 1034 optimal weight: 20.0000 chunk 400 optimal weight: 3.9990 chunk 629 optimal weight: 40.0000 chunk 770 optimal weight: 30.0000 chunk 1198 optimal weight: 20.0000 overall best weight: 6.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 441 GLN ** 0 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 438 GLN B 528 ASN C 556 HIS ** D 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 441 GLN ** F 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 438 GLN I 528 ASN I 556 HIS J 438 GLN J 528 ASN K 556 HIS ** L 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 441 GLN ** M 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 438 GLN P 528 ASN Q 556 HIS ** R 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 441 GLN ** S 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 441 GLN ** T 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 438 GLN V 528 ASN W 556 HIS ** X 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 528 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 441 GLN ** Z 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 528 ASN 3 528 ASN 3 556 HIS 4 528 ASN 5 528 ASN 5 556 HIS ** 6 528 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 441 GLN ** 7 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 438 GLN b 556 HIS ** c 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 441 GLN ** d 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 441 GLN ** e 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 528 ASN h 556 HIS ** i 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 441 GLN ** k 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 528 ASN n 556 HIS o 438 GLN o 528 ASN p 556 HIS ** q 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 441 GLN ** r 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 528 ASN v 528 ASN v 556 HIS ** w 528 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 441 GLN ** x 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 45 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8418 moved from start: 0.3225 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.045 107340 Z= 0.349 Angle : 0.672 7.319 145500 Z= 0.372 Chirality : 0.050 0.138 17520 Planarity : 0.005 0.045 18480 Dihedral : 6.443 39.182 14400 Min Nonbonded Distance : 2.177 Molprobity Statistics. All-atom Clashscore : 13.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.24 % Favored : 98.76 % Rotamer: Outliers : 4.37 % Allowed : 18.02 % Favored : 77.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.04 (0.07), residues: 13500 helix: 0.38 (0.06), residues: 5040 sheet: -0.01 (0.10), residues: 2460 loop : -0.23 (0.08), residues: 6000 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.002 TRP o 631 HIS 0.010 0.002 HIS Q 556 PHE 0.020 0.002 PHE m 635 TYR 0.006 0.002 TYR B 447 ARG 0.004 0.001 ARG g 471 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27000 Ramachandran restraints generated. 13500 Oldfield, 0 Emsley, 13500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27000 Ramachandran restraints generated. 13500 Oldfield, 0 Emsley, 13500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2916 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 516 poor density : 2400 time to evaluate : 8.973 Fit side-chains outliers start: 516 outliers final: 173 residues processed: 2712 average time/residue: 0.9319 time to fit residues: 4328.5701 Evaluate side-chains 2261 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 173 poor density : 2088 time to evaluate : 9.084 Switching outliers to nearest non-outliers outliers start: 173 outliers final: 0 residues processed: 173 average time/residue: 0.7591 time to fit residues: 258.1983 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 666 optimal weight: 6.9990 chunk 372 optimal weight: 5.9990 chunk 997 optimal weight: 8.9990 chunk 816 optimal weight: 6.9990 chunk 330 optimal weight: 40.0000 chunk 1200 optimal weight: 5.9990 chunk 1297 optimal weight: 6.9990 chunk 1069 optimal weight: 30.0000 chunk 1190 optimal weight: 6.9990 chunk 409 optimal weight: 9.9990 chunk 963 optimal weight: 4.9990 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 434 GLN 0 506 ASN ** 0 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 506 ASN A 530 HIS ** A 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 441 GLN D 528 ASN E 441 GLN E 528 ASN ** E 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 434 GLN F 506 ASN ** F 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 506 ASN G 530 HIS ** G 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 441 GLN M 434 GLN M 506 ASN ** M 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 506 ASN N 530 HIS ** N 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 506 ASN O 530 HIS ** O 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 441 GLN R 528 ASN S 434 GLN S 506 ASN ** S 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 434 GLN T 506 ASN ** T 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 506 ASN U 530 HIS ** U 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 441 GLN Y 441 GLN Y 528 ASN ** Y 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 434 GLN Z 506 ASN ** Z 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 506 ASN 1 530 HIS ** 1 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 506 ASN 5 556 HIS 6 441 GLN 6 528 ASN ** 6 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 434 GLN 7 506 ASN ** 7 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 506 ASN 8 530 HIS ** 8 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 9 506 ASN 9 530 HIS ** 9 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 441 GLN c 528 ASN ** c 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 434 GLN d 506 ASN ** d 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 434 GLN e 506 ASN ** e 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 506 ASN f 530 HIS ** f 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 441 GLN i 528 ASN ** i 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 441 GLN j 528 ASN ** j 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 434 GLN k 506 ASN ** k 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 506 ASN l 530 HIS ** l 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 506 ASN n 556 HIS p 556 HIS q 441 GLN q 528 ASN ** q 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 434 GLN r 506 ASN ** r 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 506 ASN s 530 HIS ** s 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 506 ASN t 530 HIS ** t 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 506 ASN v 556 HIS w 441 GLN w 528 ASN ** w 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 434 GLN x 506 ASN ** x 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 77 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8417 moved from start: 0.3715 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.039 107340 Z= 0.329 Angle : 0.636 7.150 145500 Z= 0.347 Chirality : 0.049 0.132 17520 Planarity : 0.005 0.037 18480 Dihedral : 6.028 43.477 14400 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 13.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.66 % Favored : 98.34 % Rotamer: Outliers : 5.75 % Allowed : 19.27 % Favored : 74.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.51 (0.07), residues: 13500 helix: 1.38 (0.07), residues: 5040 sheet: -0.18 (0.10), residues: 2520 loop : -0.24 (0.08), residues: 5940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.002 TRP v 498 HIS 0.009 0.002 HIS 3 556 PHE 0.028 0.002 PHE w 420 TYR 0.008 0.002 TYR w 447 ARG 0.003 0.000 ARG t 621 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27000 Ramachandran restraints generated. 13500 Oldfield, 0 Emsley, 13500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27000 Ramachandran restraints generated. 13500 Oldfield, 0 Emsley, 13500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2686 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 680 poor density : 2006 time to evaluate : 9.217 Fit side-chains outliers start: 680 outliers final: 412 residues processed: 2537 average time/residue: 0.9145 time to fit residues: 3990.9324 Evaluate side-chains 2254 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 412 poor density : 1842 time to evaluate : 9.050 Switching outliers to nearest non-outliers outliers start: 412 outliers final: 0 residues processed: 412 average time/residue: 0.6994 time to fit residues: 564.4551 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1186 optimal weight: 5.9990 chunk 902 optimal weight: 9.9990 chunk 623 optimal weight: 2.9990 chunk 132 optimal weight: 40.0000 chunk 573 optimal weight: 30.0000 chunk 806 optimal weight: 0.9990 chunk 1205 optimal weight: 10.0000 chunk 1275 optimal weight: 5.9990 chunk 629 optimal weight: 0.9980 chunk 1142 optimal weight: 6.9990 chunk 343 optimal weight: 40.0000 overall best weight: 3.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 528 ASN 0 620 HIS ** A 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 556 HIS E 620 HIS F 528 ASN F 620 HIS ** G 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 556 HIS M 528 ASN ** N 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 556 HIS S 528 ASN S 620 HIS T 528 ASN ** U 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 556 HIS Y 620 HIS Z 528 ASN ** 1 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 556 HIS 5 556 HIS 6 620 HIS 7 528 ASN ** 8 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 528 ASN c 620 HIS d 528 ASN d 620 HIS e 528 ASN e 620 HIS ** f 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 556 HIS i 620 HIS j 620 HIS k 528 ASN ** l 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 528 ASN n 556 HIS p 528 ASN p 556 HIS q 620 HIS r 528 ASN ** s 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 556 HIS w 620 HIS x 528 ASN Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8369 moved from start: 0.4106 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 107340 Z= 0.221 Angle : 0.556 6.942 145500 Z= 0.301 Chirality : 0.046 0.133 17520 Planarity : 0.004 0.034 18480 Dihedral : 5.378 40.266 14400 Min Nonbonded Distance : 2.094 Molprobity Statistics. All-atom Clashscore : 11.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.53 % Favored : 99.47 % Rotamer: Outliers : 1.29 % Allowed : 23.50 % Favored : 75.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.91 (0.07), residues: 13500 helix: 2.09 (0.07), residues: 5040 sheet: -0.28 (0.10), residues: 2520 loop : -0.23 (0.08), residues: 5940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP 5 498 HIS 0.009 0.001 HIS p 556 PHE 0.026 0.002 PHE q 420 TYR 0.006 0.002 TYR 2 447 ARG 0.003 0.000 ARG q 435 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27000 Ramachandran restraints generated. 13500 Oldfield, 0 Emsley, 13500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27000 Ramachandran restraints generated. 13500 Oldfield, 0 Emsley, 13500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2331 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 152 poor density : 2179 time to evaluate : 9.347 Fit side-chains outliers start: 152 outliers final: 28 residues processed: 2243 average time/residue: 0.9647 time to fit residues: 3692.8674 Evaluate side-chains 1900 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 1872 time to evaluate : 8.149 Switching outliers to nearest non-outliers outliers start: 28 outliers final: 0 residues processed: 28 average time/residue: 0.6406 time to fit residues: 45.8752 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1062 optimal weight: 7.9990 chunk 724 optimal weight: 0.9990 chunk 18 optimal weight: 10.0000 chunk 950 optimal weight: 8.9990 chunk 526 optimal weight: 0.9980 chunk 1088 optimal weight: 20.0000 chunk 881 optimal weight: 30.0000 chunk 1 optimal weight: 5.9990 chunk 651 optimal weight: 5.9990 chunk 1145 optimal weight: 9.9990 chunk 321 optimal weight: 30.0000 overall best weight: 4.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 438 GLN A 620 HIS C 556 HIS G 438 GLN ** G 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 556 HIS K 556 HIS M 620 HIS N 438 GLN ** N 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 438 GLN O 620 HIS Q 556 HIS T 620 HIS U 438 GLN ** U 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 556 HIS X 528 ASN Z 620 HIS 1 438 GLN 1 620 HIS 3 556 HIS 5 556 HIS 7 620 HIS 8 438 GLN ** 8 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 9 438 GLN ** 9 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 556 HIS f 438 GLN ** f 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 556 HIS k 620 HIS l 438 GLN l 620 HIS n 556 HIS p 556 HIS r 620 HIS s 438 GLN s 620 HIS t 438 GLN ** t 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 556 HIS x 620 HIS Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8384 moved from start: 0.4242 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 107340 Z= 0.261 Angle : 0.580 7.005 145500 Z= 0.312 Chirality : 0.047 0.133 17520 Planarity : 0.004 0.035 18480 Dihedral : 5.343 39.690 14400 Min Nonbonded Distance : 2.032 Molprobity Statistics. All-atom Clashscore : 11.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.24 % Favored : 98.76 % Rotamer: Outliers : 2.87 % Allowed : 24.33 % Favored : 72.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.96 (0.07), residues: 13500 helix: 2.23 (0.07), residues: 5040 sheet: -0.35 (0.10), residues: 2520 loop : -0.25 (0.09), residues: 5940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.002 TRP 7 498 HIS 0.011 0.002 HIS U 620 PHE 0.021 0.002 PHE X 420 TYR 0.007 0.002 TYR P 447 ARG 0.003 0.000 ARG q 435 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27000 Ramachandran restraints generated. 13500 Oldfield, 0 Emsley, 13500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27000 Ramachandran restraints generated. 13500 Oldfield, 0 Emsley, 13500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2310 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 339 poor density : 1971 time to evaluate : 9.169 Fit side-chains outliers start: 339 outliers final: 187 residues processed: 2129 average time/residue: 0.9626 time to fit residues: 3458.8613 Evaluate side-chains 2075 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 187 poor density : 1888 time to evaluate : 9.025 Switching outliers to nearest non-outliers outliers start: 187 outliers final: 0 residues processed: 187 average time/residue: 0.7815 time to fit residues: 283.6470 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 429 optimal weight: 8.9990 chunk 1149 optimal weight: 10.0000 chunk 252 optimal weight: 0.0470 chunk 749 optimal weight: 6.9990 chunk 314 optimal weight: 7.9990 chunk 1277 optimal weight: 8.9990 chunk 1060 optimal weight: 9.9990 chunk 591 optimal weight: 8.9990 chunk 106 optimal weight: 3.9990 chunk 422 optimal weight: 8.9990 chunk 670 optimal weight: 4.9990 overall best weight: 4.8086 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 556 HIS D 620 HIS ** G 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 528 ASN I 556 HIS K 556 HIS L 528 ASN L 620 HIS ** N 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 556 HIS R 620 HIS ** U 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 434 GLN W 556 HIS X 620 HIS ** 1 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 556 HIS 5 556 HIS ** 8 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 528 ASN b 556 HIS ** f 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 556 HIS ** l 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 434 GLN ** m 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 556 HIS p 556 HIS ** s 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 434 GLN v 556 HIS Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8389 moved from start: 0.4367 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 107340 Z= 0.277 Angle : 0.583 6.975 145500 Z= 0.314 Chirality : 0.048 0.156 17520 Planarity : 0.004 0.035 18480 Dihedral : 5.322 41.036 14400 Min Nonbonded Distance : 2.069 Molprobity Statistics. All-atom Clashscore : 11.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.44 % Favored : 98.56 % Rotamer: Outliers : 2.57 % Allowed : 23.38 % Favored : 74.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.95 (0.07), residues: 13500 helix: 2.25 (0.07), residues: 5040 sheet: -0.39 (0.10), residues: 2520 loop : -0.28 (0.08), residues: 5940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.002 TRP r 498 HIS 0.012 0.002 HIS f 620 PHE 0.025 0.002 PHE X 420 TYR 0.009 0.002 TYR 9 446 ARG 0.003 0.000 ARG s 621 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27000 Ramachandran restraints generated. 13500 Oldfield, 0 Emsley, 13500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27000 Ramachandran restraints generated. 13500 Oldfield, 0 Emsley, 13500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2261 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 304 poor density : 1957 time to evaluate : 9.170 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 outliers start: 304 outliers final: 153 residues processed: 2142 average time/residue: 0.9439 time to fit residues: 3433.6034 Evaluate side-chains 2015 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 153 poor density : 1862 time to evaluate : 9.135 Switching outliers to nearest non-outliers outliers start: 153 outliers final: 0 residues processed: 153 average time/residue: 0.7363 time to fit residues: 224.8390 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1231 optimal weight: 9.9990 chunk 143 optimal weight: 9.9990 chunk 727 optimal weight: 5.9990 chunk 932 optimal weight: 9.9990 chunk 722 optimal weight: 1.9990 chunk 1075 optimal weight: 6.9990 chunk 713 optimal weight: 20.0000 chunk 1272 optimal weight: 10.0000 chunk 796 optimal weight: 0.9980 chunk 775 optimal weight: 9.9990 chunk 587 optimal weight: 4.9990 overall best weight: 4.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 620 HIS ** o 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8376 moved from start: 0.4515 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 107340 Z= 0.255 Angle : 0.575 6.886 145500 Z= 0.308 Chirality : 0.048 0.262 17520 Planarity : 0.004 0.036 18480 Dihedral : 5.159 40.924 14400 Min Nonbonded Distance : 2.069 Molprobity Statistics. All-atom Clashscore : 10.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.21 % Favored : 98.79 % Rotamer: Outliers : 2.04 % Allowed : 24.06 % Favored : 73.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.01 (0.07), residues: 13500 helix: 2.35 (0.07), residues: 5040 sheet: -0.42 (0.10), residues: 2520 loop : -0.25 (0.09), residues: 5940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP r 498 HIS 0.010 0.002 HIS 3 556 PHE 0.026 0.002 PHE w 420 TYR 0.007 0.002 TYR X 447 ARG 0.005 0.000 ARG Q 435 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27000 Ramachandran restraints generated. 13500 Oldfield, 0 Emsley, 13500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27000 Ramachandran restraints generated. 13500 Oldfield, 0 Emsley, 13500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2175 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 241 poor density : 1934 time to evaluate : 9.079 Fit side-chains outliers start: 241 outliers final: 112 residues processed: 2067 average time/residue: 0.9719 time to fit residues: 3388.9756 Evaluate side-chains 1984 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 112 poor density : 1872 time to evaluate : 9.091 Switching outliers to nearest non-outliers outliers start: 112 outliers final: 0 residues processed: 112 average time/residue: 0.7112 time to fit residues: 166.0265 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 787 optimal weight: 20.0000 chunk 508 optimal weight: 2.9990 chunk 759 optimal weight: 3.9990 chunk 383 optimal weight: 20.0000 chunk 249 optimal weight: 9.9990 chunk 246 optimal weight: 10.0000 chunk 808 optimal weight: 7.9990 chunk 866 optimal weight: 7.9990 chunk 629 optimal weight: 9.9990 chunk 118 optimal weight: 9.9990 chunk 1000 optimal weight: 6.9990 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 567 ASN ** C 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 620 HIS ** P 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 567 ASN Q 620 HIS ** V 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 620 HIS 4 506 ASN ** 4 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 620 HIS ** m 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 506 ASN ** u 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8405 moved from start: 0.4525 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.052 107340 Z= 0.327 Angle : 0.614 7.019 145500 Z= 0.330 Chirality : 0.049 0.233 17520 Planarity : 0.004 0.038 18480 Dihedral : 5.428 46.646 14400 Min Nonbonded Distance : 2.052 Molprobity Statistics. All-atom Clashscore : 11.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.23 % Favored : 97.77 % Rotamer: Outliers : 2.10 % Allowed : 24.60 % Favored : 73.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.83 (0.07), residues: 13500 helix: 2.17 (0.07), residues: 5040 sheet: -0.46 (0.10), residues: 2520 loop : -0.34 (0.08), residues: 5940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.002 TRP r 498 HIS 0.010 0.002 HIS n 556 PHE 0.021 0.002 PHE B 635 TYR 0.011 0.002 TYR W 446 ARG 0.004 0.000 ARG L 435 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27000 Ramachandran restraints generated. 13500 Oldfield, 0 Emsley, 13500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27000 Ramachandran restraints generated. 13500 Oldfield, 0 Emsley, 13500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2195 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 248 poor density : 1947 time to evaluate : 9.200 Fit side-chains outliers start: 248 outliers final: 135 residues processed: 2091 average time/residue: 0.9779 time to fit residues: 3458.1017 Evaluate side-chains 2023 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 135 poor density : 1888 time to evaluate : 9.109 Switching outliers to nearest non-outliers outliers start: 135 outliers final: 0 residues processed: 135 average time/residue: 0.6981 time to fit residues: 193.3131 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1157 optimal weight: 10.0000 chunk 1218 optimal weight: 7.9990 chunk 1112 optimal weight: 5.9990 chunk 1185 optimal weight: 8.9990 chunk 713 optimal weight: 5.9990 chunk 516 optimal weight: 6.9990 chunk 930 optimal weight: 7.9990 chunk 363 optimal weight: 8.9990 chunk 1071 optimal weight: 8.9990 chunk 1121 optimal weight: 7.9990 chunk 1181 optimal weight: 4.9990 overall best weight: 6.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 556 HIS B 581 ASN ** B 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 581 ASN D 434 GLN D 581 ASN E 434 GLN E 581 ASN H 581 ASN ** H 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 581 ASN K 581 ASN L 434 GLN L 581 ASN O 556 HIS Q 581 ASN R 434 GLN R 581 ASN V 581 ASN ** V 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 581 ASN X 434 GLN X 581 ASN Y 434 GLN Y 581 ASN 1 556 HIS ** 2 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 581 ASN 4 581 ASN 5 581 ASN 6 434 GLN 6 581 ASN 8 556 HIS a 581 ASN ** a 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 581 ASN c 434 GLN c 581 ASN f 556 HIS g 581 ASN ** g 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 581 ASN i 434 GLN i 581 ASN j 434 GLN j 581 ASN m 581 ASN ** m 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 581 ASN o 581 ASN ** o 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 581 ASN q 434 GLN q 581 ASN t 556 HIS u 581 ASN ** u 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 581 ASN w 434 GLN w 581 ASN Total number of N/Q/H flips: 51 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8406 moved from start: 0.4593 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.052 107340 Z= 0.343 Angle : 0.631 6.995 145500 Z= 0.339 Chirality : 0.050 0.248 17520 Planarity : 0.004 0.036 18480 Dihedral : 5.518 49.224 14400 Min Nonbonded Distance : 2.040 Molprobity Statistics. All-atom Clashscore : 11.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.11 % Favored : 97.89 % Rotamer: Outliers : 1.03 % Allowed : 25.07 % Favored : 73.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.82 (0.07), residues: 13500 helix: 2.14 (0.07), residues: 5040 sheet: -0.49 (0.10), residues: 2520 loop : -0.34 (0.08), residues: 5940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.002 TRP 7 498 HIS 0.010 0.002 HIS p 556 PHE 0.029 0.003 PHE q 420 TYR 0.011 0.002 TYR 3 446 ARG 0.005 0.000 ARG 6 435 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27000 Ramachandran restraints generated. 13500 Oldfield, 0 Emsley, 13500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27000 Ramachandran restraints generated. 13500 Oldfield, 0 Emsley, 13500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2001 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 122 poor density : 1879 time to evaluate : 9.114 Fit side-chains outliers start: 122 outliers final: 42 residues processed: 1964 average time/residue: 0.9696 time to fit residues: 3204.9565 Evaluate side-chains 1849 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 1807 time to evaluate : 9.065 Switching outliers to nearest non-outliers outliers start: 42 outliers final: 0 residues processed: 42 average time/residue: 0.7839 time to fit residues: 73.4757 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 778 optimal weight: 20.0000 chunk 1253 optimal weight: 4.9990 chunk 765 optimal weight: 5.9990 chunk 594 optimal weight: 0.0870 chunk 871 optimal weight: 10.0000 chunk 1315 optimal weight: 9.9990 chunk 1210 optimal weight: 10.0000 chunk 1047 optimal weight: 20.0000 chunk 108 optimal weight: 3.9990 chunk 808 optimal weight: 10.0000 chunk 642 optimal weight: 10.0000 overall best weight: 5.0166 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 434 GLN E 434 GLN I 567 ASN K 567 ASN L 434 GLN ** P 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 434 GLN V 581 ASN X 434 GLN Y 434 GLN ** 4 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 434 GLN c 434 GLN h 567 ASN i 434 GLN j 434 GLN m 581 ASN q 434 GLN u 581 ASN w 434 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8390 moved from start: 0.4688 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 107340 Z= 0.289 Angle : 0.611 17.523 145500 Z= 0.325 Chirality : 0.048 0.231 17520 Planarity : 0.004 0.036 18480 Dihedral : 5.317 48.647 14400 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 10.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.75 % Favored : 98.25 % Rotamer: Outliers : 0.36 % Allowed : 26.13 % Favored : 73.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.98 (0.07), residues: 13500 helix: 2.31 (0.07), residues: 5040 sheet: -0.43 (0.10), residues: 2520 loop : -0.26 (0.09), residues: 5940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.002 TRP 3 498 HIS 0.010 0.001 HIS v 556 PHE 0.027 0.002 PHE E 420 TYR 0.010 0.002 TYR 3 446 ARG 0.004 0.000 ARG 6 429 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27000 Ramachandran restraints generated. 13500 Oldfield, 0 Emsley, 13500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27000 Ramachandran restraints generated. 13500 Oldfield, 0 Emsley, 13500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1913 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 1871 time to evaluate : 8.367 Fit side-chains outliers start: 42 outliers final: 34 residues processed: 1881 average time/residue: 0.9954 time to fit residues: 3130.3128 Evaluate side-chains 1881 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 1847 time to evaluate : 9.133 Switching outliers to nearest non-outliers outliers start: 34 outliers final: 0 residues processed: 34 average time/residue: 0.7237 time to fit residues: 60.2888 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 831 optimal weight: 8.9990 chunk 1115 optimal weight: 7.9990 chunk 320 optimal weight: 20.0000 chunk 965 optimal weight: 8.9990 chunk 154 optimal weight: 30.0000 chunk 291 optimal weight: 20.0000 chunk 1048 optimal weight: 0.0070 chunk 438 optimal weight: 5.9990 chunk 1077 optimal weight: 7.9990 chunk 132 optimal weight: 30.0000 chunk 193 optimal weight: 8.9990 overall best weight: 6.2006 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 581 ASN ** B 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 434 GLN E 434 GLN G 556 HIS H 581 ASN ** H 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 434 GLN N 556 HIS ** P 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 434 GLN U 556 HIS ** V 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 434 GLN Y 434 GLN 4 506 ASN 4 581 ASN ** 4 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 434 GLN a 581 ASN ** a 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 434 GLN g 581 ASN i 434 GLN j 434 GLN l 556 HIS o 581 ASN ** o 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 434 GLN s 556 HIS u 506 ASN ** u 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 434 GLN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4031 r_free = 0.4031 target = 0.162702 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3713 r_free = 0.3713 target = 0.135659 restraints weight = 159727.382| |-----------------------------------------------------------------------------| r_work (start): 0.3714 rms_B_bonded: 2.37 r_work: 0.3615 rms_B_bonded: 2.85 restraints_weight: 0.5000 r_work: 0.3486 rms_B_bonded: 4.70 restraints_weight: 0.2500 r_work (final): 0.3486 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8177 moved from start: 0.4705 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.058 107340 Z= 0.337 Angle : 0.636 16.054 145500 Z= 0.340 Chirality : 0.049 0.292 17520 Planarity : 0.004 0.036 18480 Dihedral : 5.463 50.218 14400 Min Nonbonded Distance : 2.108 Molprobity Statistics. All-atom Clashscore : 11.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.17 % Favored : 97.83 % Rotamer: Outliers : 0.20 % Allowed : 26.46 % Favored : 73.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.95 (0.07), residues: 13500 helix: 2.19 (0.07), residues: 5040 sheet: -0.36 (0.08), residues: 3300 loop : -0.17 (0.09), residues: 5160 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.002 TRP k 498 HIS 0.010 0.002 HIS n 556 PHE 0.028 0.002 PHE 6 420 TYR 0.010 0.002 TYR V 447 ARG 0.004 0.000 ARG c 435 =============================================================================== Job complete usr+sys time: 51591.92 seconds wall clock time: 886 minutes 6.82 seconds (53166.82 seconds total)