Starting phenix.real_space_refine on Wed Jan 17 11:40:22 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ct0_7610/01_2024/6ct0_7610.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ct0_7610/01_2024/6ct0_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_7610/01_2024/6ct0_7610.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ct0_7610/01_2024/6ct0_7610.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ct0_7610/01_2024/6ct0_7610.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ct0_7610/01_2024/6ct0_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: 0.25s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/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: 39.07, 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: 29.00 Conformation dependent library (CDL) restraints added in 13.5 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: 7.68 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: 44.73 Time building geometry restraints manager: 32.19 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: 0.640 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.070 Extract box with map and model: 8.240 Check model and map are aligned: 1.110 Set scattering table: 0.700 Process input model: 204.960 Find NCS groups from input model: 5.520 Set up NCS constraints: 1.350 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.350 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 224.960 ------------------------------------------------------------------------------- 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 : 8.111 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: 0 434 GLN cc_start: 0.9066 (tt0) cc_final: 0.8788 (mm-40) REVERT: 0 462 LYS cc_start: 0.8763 (mtpt) cc_final: 0.8561 (ttpt) REVERT: 0 466 LYS cc_start: 0.8651 (tptt) cc_final: 0.8360 (mtpp) REVERT: 0 499 MET cc_start: 0.5927 (mtt) cc_final: 0.5587 (mmt) REVERT: 0 504 ARG cc_start: 0.7941 (ttt180) cc_final: 0.7727 (ttt180) REVERT: 0 523 THR cc_start: 0.8124 (OUTLIER) cc_final: 0.6992 (t) REVERT: 0 604 LYS cc_start: 0.7655 (mttm) cc_final: 0.7409 (mmtm) REVERT: 0 612 MET cc_start: 0.9617 (ttp) cc_final: 0.9393 (ttp) REVERT: 0 616 LEU cc_start: 0.9305 (OUTLIER) cc_final: 0.8947 (tp) REVERT: 0 624 ASP cc_start: 0.8219 (OUTLIER) cc_final: 0.7942 (t70) REVERT: 0 637 LYS cc_start: 0.9401 (mtpt) cc_final: 0.9198 (mttt) REVERT: A 434 GLN cc_start: 0.8971 (tt0) cc_final: 0.8754 (mm-40) REVERT: A 435 ARG cc_start: 0.6298 (ttp-170) cc_final: 0.5881 (ttt90) REVERT: A 462 LYS cc_start: 0.8711 (mtpt) cc_final: 0.8461 (ttpt) REVERT: A 466 LYS cc_start: 0.8584 (tptt) cc_final: 0.8373 (ttmm) REVERT: A 468 LEU cc_start: 0.8370 (OUTLIER) cc_final: 0.8060 (mp) REVERT: A 482 LYS cc_start: 0.9240 (OUTLIER) cc_final: 0.8998 (tptp) REVERT: A 504 ARG cc_start: 0.8178 (ttt180) cc_final: 0.7498 (ttm-80) REVERT: A 531 ILE cc_start: 0.8711 (mt) cc_final: 0.8480 (mt) REVERT: A 547 LYS cc_start: 0.7318 (ttmm) cc_final: 0.6436 (mttp) REVERT: A 574 LYS cc_start: 0.9344 (OUTLIER) cc_final: 0.8953 (tttt) REVERT: A 580 ILE cc_start: 0.8495 (OUTLIER) cc_final: 0.8156 (pt) REVERT: A 612 MET cc_start: 0.9652 (ttp) cc_final: 0.9368 (ttp) REVERT: A 624 ASP cc_start: 0.8154 (OUTLIER) cc_final: 0.7846 (t70) REVERT: A 637 LYS cc_start: 0.9469 (mtpt) cc_final: 0.9245 (mttm) REVERT: B 435 ARG cc_start: 0.6326 (ttp-170) cc_final: 0.5796 (mtp180) REVERT: B 468 LEU cc_start: 0.8552 (OUTLIER) cc_final: 0.8256 (mp) REVERT: B 482 LYS cc_start: 0.9242 (OUTLIER) cc_final: 0.7370 (tmtm) REVERT: B 499 MET cc_start: 0.6109 (mtt) cc_final: 0.5772 (mmt) REVERT: B 552 LYS cc_start: 0.7446 (OUTLIER) cc_final: 0.7073 (mtpp) REVERT: B 574 LYS cc_start: 0.9364 (OUTLIER) cc_final: 0.9006 (ttpt) REVERT: B 587 ILE cc_start: 0.9093 (OUTLIER) cc_final: 0.8864 (tt) REVERT: B 604 LYS cc_start: 0.7620 (mttm) cc_final: 0.7270 (mmtm) REVERT: B 611 MET cc_start: 0.9576 (OUTLIER) cc_final: 0.9175 (mmm) REVERT: B 624 ASP cc_start: 0.7951 (OUTLIER) cc_final: 0.7726 (t70) REVERT: B 637 LYS cc_start: 0.9441 (mtpt) cc_final: 0.9111 (mttp) REVERT: B 645 MET cc_start: 0.9479 (mtm) cc_final: 0.9270 (mtm) REVERT: C 435 ARG cc_start: 0.6532 (ttp-170) cc_final: 0.5827 (mtp180) REVERT: C 436 LEU cc_start: 0.8598 (mt) cc_final: 0.8373 (mt) REVERT: C 467 ILE cc_start: 0.8399 (OUTLIER) cc_final: 0.7987 (mt) REVERT: C 468 LEU cc_start: 0.8417 (OUTLIER) cc_final: 0.7755 (mt) REVERT: C 482 LYS cc_start: 0.9261 (OUTLIER) cc_final: 0.9029 (tptp) REVERT: C 499 MET cc_start: 0.6201 (mtt) cc_final: 0.5721 (mmt) REVERT: C 504 ARG cc_start: 0.8245 (ttt180) cc_final: 0.8033 (ttt180) REVERT: C 523 THR cc_start: 0.8164 (OUTLIER) cc_final: 0.6964 (t) REVERT: C 552 LYS cc_start: 0.7368 (OUTLIER) cc_final: 0.7087 (mtpp) REVERT: C 574 LYS cc_start: 0.9287 (OUTLIER) cc_final: 0.8988 (tttt) REVERT: C 580 ILE cc_start: 0.8414 (OUTLIER) cc_final: 0.8202 (pt) REVERT: C 604 LYS cc_start: 0.7548 (mttm) cc_final: 0.7323 (mmtm) REVERT: C 612 MET cc_start: 0.9596 (ttp) cc_final: 0.9255 (ttp) REVERT: C 624 ASP cc_start: 0.8220 (OUTLIER) cc_final: 0.7918 (t70) REVERT: C 637 LYS cc_start: 0.9384 (mtpt) cc_final: 0.9106 (mttt) REVERT: D 434 GLN cc_start: 0.9067 (tt0) cc_final: 0.8823 (mm-40) REVERT: D 466 LYS cc_start: 0.8609 (tptt) cc_final: 0.8304 (mtpp) REVERT: D 482 LYS cc_start: 0.9253 (OUTLIER) cc_final: 0.9009 (tptt) REVERT: D 504 ARG cc_start: 0.8249 (ttt180) cc_final: 0.7664 (ttm-80) REVERT: D 544 LEU cc_start: 0.8395 (OUTLIER) cc_final: 0.8178 (mt) REVERT: D 554 GLN cc_start: 0.7026 (mm110) cc_final: 0.6757 (mm-40) REVERT: D 574 LYS cc_start: 0.9382 (OUTLIER) cc_final: 0.9063 (ttmt) REVERT: D 580 ILE cc_start: 0.8585 (OUTLIER) cc_final: 0.8357 (pt) REVERT: D 588 LEU cc_start: 0.9323 (OUTLIER) cc_final: 0.8892 (tp) REVERT: D 612 MET cc_start: 0.9624 (ttp) cc_final: 0.9259 (ttp) REVERT: D 624 ASP cc_start: 0.8217 (OUTLIER) cc_final: 0.7912 (t70) REVERT: E 434 GLN cc_start: 0.9067 (tt0) cc_final: 0.8822 (mm-40) REVERT: E 466 LYS cc_start: 0.8609 (tptt) cc_final: 0.8304 (mtpp) REVERT: E 482 LYS cc_start: 0.9253 (OUTLIER) cc_final: 0.9009 (tptt) REVERT: E 504 ARG cc_start: 0.8249 (ttt180) cc_final: 0.7664 (ttm-80) REVERT: E 544 LEU cc_start: 0.8395 (OUTLIER) cc_final: 0.8178 (mt) REVERT: E 554 GLN cc_start: 0.7026 (mm110) cc_final: 0.6757 (mm-40) REVERT: E 574 LYS cc_start: 0.9382 (OUTLIER) cc_final: 0.9063 (ttmt) REVERT: E 580 ILE cc_start: 0.8585 (OUTLIER) cc_final: 0.8356 (pt) REVERT: E 588 LEU cc_start: 0.9323 (OUTLIER) cc_final: 0.8892 (tp) REVERT: E 612 MET cc_start: 0.9624 (ttp) cc_final: 0.9260 (ttp) REVERT: E 621 ARG cc_start: 0.8569 (OUTLIER) cc_final: 0.8303 (mtm180) REVERT: E 624 ASP cc_start: 0.8217 (OUTLIER) cc_final: 0.7914 (t70) REVERT: F 434 GLN cc_start: 0.9066 (tt0) cc_final: 0.8788 (mm-40) REVERT: F 462 LYS cc_start: 0.8763 (mtpt) cc_final: 0.8561 (ttpt) REVERT: F 466 LYS cc_start: 0.8651 (tptt) cc_final: 0.8360 (mtpp) REVERT: F 499 MET cc_start: 0.5927 (mtt) cc_final: 0.5586 (mmt) REVERT: F 504 ARG cc_start: 0.7941 (ttt180) cc_final: 0.7727 (ttt180) REVERT: F 523 THR cc_start: 0.8124 (OUTLIER) cc_final: 0.6992 (t) REVERT: F 604 LYS cc_start: 0.7655 (mttm) cc_final: 0.7408 (mmtm) REVERT: F 612 MET cc_start: 0.9617 (ttp) cc_final: 0.9393 (ttp) REVERT: F 616 LEU cc_start: 0.9305 (OUTLIER) cc_final: 0.8947 (tp) REVERT: F 624 ASP cc_start: 0.8219 (OUTLIER) cc_final: 0.7942 (t70) REVERT: F 637 LYS cc_start: 0.9401 (mtpt) cc_final: 0.9198 (mttt) REVERT: G 434 GLN cc_start: 0.8971 (tt0) cc_final: 0.8754 (mm-40) REVERT: G 435 ARG cc_start: 0.6298 (ttp-170) cc_final: 0.5881 (ttt90) REVERT: G 462 LYS cc_start: 0.8711 (mtpt) cc_final: 0.8461 (ttpt) REVERT: G 466 LYS cc_start: 0.8584 (tptt) cc_final: 0.8373 (ttmm) REVERT: G 468 LEU cc_start: 0.8370 (OUTLIER) cc_final: 0.8060 (mp) REVERT: G 482 LYS cc_start: 0.9240 (OUTLIER) cc_final: 0.8997 (tptp) REVERT: G 504 ARG cc_start: 0.8178 (ttt180) cc_final: 0.7498 (ttm-80) REVERT: G 531 ILE cc_start: 0.8711 (mt) cc_final: 0.8480 (mt) REVERT: G 547 LYS cc_start: 0.7318 (ttmm) cc_final: 0.6435 (mttp) REVERT: G 574 LYS cc_start: 0.9344 (OUTLIER) cc_final: 0.8953 (tttt) REVERT: G 580 ILE cc_start: 0.8495 (OUTLIER) cc_final: 0.8156 (pt) REVERT: G 612 MET cc_start: 0.9652 (ttp) cc_final: 0.9368 (ttp) REVERT: G 624 ASP cc_start: 0.8154 (OUTLIER) cc_final: 0.7846 (t70) REVERT: G 637 LYS cc_start: 0.9469 (mtpt) cc_final: 0.9245 (mttm) REVERT: H 435 ARG cc_start: 0.6326 (ttp-170) cc_final: 0.5798 (mtp180) REVERT: H 468 LEU cc_start: 0.8552 (OUTLIER) cc_final: 0.8255 (mp) REVERT: H 482 LYS cc_start: 0.9242 (OUTLIER) cc_final: 0.7369 (tmtm) REVERT: H 499 MET cc_start: 0.6109 (mtt) cc_final: 0.5772 (mmt) REVERT: H 552 LYS cc_start: 0.7446 (OUTLIER) cc_final: 0.7073 (mtpp) REVERT: H 574 LYS cc_start: 0.9364 (OUTLIER) cc_final: 0.9006 (ttpt) REVERT: H 587 ILE cc_start: 0.9093 (OUTLIER) cc_final: 0.8864 (tt) REVERT: H 604 LYS cc_start: 0.7620 (mttm) cc_final: 0.7269 (mmtm) REVERT: H 611 MET cc_start: 0.9576 (OUTLIER) cc_final: 0.9175 (mmm) REVERT: H 624 ASP cc_start: 0.7951 (OUTLIER) cc_final: 0.7726 (t70) REVERT: H 637 LYS cc_start: 0.9441 (mtpt) cc_final: 0.9111 (mttp) REVERT: H 645 MET cc_start: 0.9479 (mtm) cc_final: 0.9270 (mtm) REVERT: I 434 GLN cc_start: 0.8997 (tt0) cc_final: 0.8795 (mm-40) REVERT: I 435 ARG cc_start: 0.6532 (ttp-170) cc_final: 0.5831 (mtp180) REVERT: I 436 LEU cc_start: 0.8598 (mt) cc_final: 0.8371 (mt) REVERT: I 467 ILE cc_start: 0.8399 (OUTLIER) cc_final: 0.7987 (mt) REVERT: I 468 LEU cc_start: 0.8417 (OUTLIER) cc_final: 0.7755 (mt) REVERT: I 482 LYS cc_start: 0.9261 (OUTLIER) cc_final: 0.9029 (tptp) REVERT: I 499 MET cc_start: 0.6201 (mtt) cc_final: 0.5721 (mmt) REVERT: I 504 ARG cc_start: 0.8245 (ttt180) cc_final: 0.8032 (ttt180) REVERT: I 523 THR cc_start: 0.8164 (OUTLIER) cc_final: 0.6963 (t) REVERT: I 552 LYS cc_start: 0.7368 (OUTLIER) cc_final: 0.7086 (mtpp) REVERT: I 574 LYS cc_start: 0.9287 (OUTLIER) cc_final: 0.8989 (tttt) REVERT: I 580 ILE cc_start: 0.8414 (OUTLIER) cc_final: 0.8205 (pt) REVERT: I 604 LYS cc_start: 0.7548 (mttm) cc_final: 0.7323 (mmtm) REVERT: I 612 MET cc_start: 0.9596 (ttp) cc_final: 0.9255 (ttp) REVERT: I 624 ASP cc_start: 0.8220 (OUTLIER) cc_final: 0.7917 (t70) REVERT: I 637 LYS cc_start: 0.9384 (mtpt) cc_final: 0.9106 (mttt) REVERT: J 435 ARG cc_start: 0.6325 (ttp-170) cc_final: 0.5796 (mtp180) REVERT: J 468 LEU cc_start: 0.8551 (OUTLIER) cc_final: 0.8254 (mp) REVERT: J 482 LYS cc_start: 0.9241 (OUTLIER) cc_final: 0.7370 (tmtm) REVERT: J 499 MET cc_start: 0.6110 (mtt) cc_final: 0.5773 (mmt) REVERT: J 552 LYS cc_start: 0.7446 (OUTLIER) cc_final: 0.7074 (mtpp) REVERT: J 574 LYS cc_start: 0.9364 (OUTLIER) cc_final: 0.9006 (ttpt) REVERT: J 587 ILE cc_start: 0.9094 (OUTLIER) cc_final: 0.8864 (tt) REVERT: J 604 LYS cc_start: 0.7622 (mttm) cc_final: 0.7270 (mmtm) REVERT: J 611 MET cc_start: 0.9576 (OUTLIER) cc_final: 0.9175 (mmm) REVERT: J 624 ASP cc_start: 0.7952 (OUTLIER) cc_final: 0.7726 (t70) REVERT: J 637 LYS cc_start: 0.9441 (mtpt) cc_final: 0.9110 (mttp) REVERT: J 645 MET cc_start: 0.9480 (mtm) cc_final: 0.9271 (mtm) REVERT: K 435 ARG cc_start: 0.6534 (ttp-170) cc_final: 0.5831 (mtp180) REVERT: K 436 LEU cc_start: 0.8598 (mt) cc_final: 0.8371 (mt) REVERT: K 467 ILE cc_start: 0.8397 (OUTLIER) cc_final: 0.8021 (mt) REVERT: K 468 LEU cc_start: 0.8417 (OUTLIER) cc_final: 0.7778 (mt) REVERT: K 482 LYS cc_start: 0.9262 (OUTLIER) cc_final: 0.9030 (tptp) REVERT: K 499 MET cc_start: 0.6198 (mtt) cc_final: 0.5720 (mmt) REVERT: K 504 ARG cc_start: 0.8246 (ttt180) cc_final: 0.8034 (ttt180) REVERT: K 523 THR cc_start: 0.8163 (OUTLIER) cc_final: 0.6964 (t) REVERT: K 552 LYS cc_start: 0.7364 (OUTLIER) cc_final: 0.7084 (mtpp) REVERT: K 574 LYS cc_start: 0.9288 (OUTLIER) cc_final: 0.8990 (tttt) REVERT: K 580 ILE cc_start: 0.8413 (OUTLIER) cc_final: 0.8200 (pt) REVERT: K 604 LYS cc_start: 0.7549 (mttm) cc_final: 0.7324 (mmtm) REVERT: K 612 MET cc_start: 0.9595 (ttp) cc_final: 0.9255 (ttp) REVERT: K 624 ASP cc_start: 0.8221 (OUTLIER) cc_final: 0.7921 (t70) REVERT: K 637 LYS cc_start: 0.9384 (mtpt) cc_final: 0.9106 (mttt) REVERT: L 434 GLN cc_start: 0.9067 (tt0) cc_final: 0.8823 (mm-40) REVERT: L 466 LYS cc_start: 0.8609 (tptt) cc_final: 0.8304 (mtpp) REVERT: L 482 LYS cc_start: 0.9253 (OUTLIER) cc_final: 0.9009 (tptt) REVERT: L 504 ARG cc_start: 0.8249 (ttt180) cc_final: 0.7692 (ttm-80) REVERT: L 544 LEU cc_start: 0.8397 (OUTLIER) cc_final: 0.8180 (mt) REVERT: L 554 GLN cc_start: 0.7025 (mm110) cc_final: 0.6755 (mm-40) REVERT: L 574 LYS cc_start: 0.9382 (OUTLIER) cc_final: 0.9064 (ttmt) REVERT: L 580 ILE cc_start: 0.8586 (OUTLIER) cc_final: 0.8358 (pt) REVERT: L 588 LEU cc_start: 0.9322 (OUTLIER) cc_final: 0.8892 (tp) REVERT: L 612 MET cc_start: 0.9624 (ttp) cc_final: 0.9259 (ttp) REVERT: L 624 ASP cc_start: 0.8220 (OUTLIER) cc_final: 0.7913 (t70) REVERT: M 434 GLN cc_start: 0.9064 (tt0) cc_final: 0.8787 (mm-40) REVERT: M 462 LYS cc_start: 0.8762 (mtpt) cc_final: 0.8560 (ttpt) REVERT: M 466 LYS cc_start: 0.8651 (tptt) cc_final: 0.8360 (mtpp) REVERT: M 499 MET cc_start: 0.5926 (mtt) cc_final: 0.5585 (mmt) REVERT: M 504 ARG cc_start: 0.7941 (ttt180) cc_final: 0.7727 (ttt180) REVERT: M 523 THR cc_start: 0.8126 (OUTLIER) cc_final: 0.6995 (t) REVERT: M 604 LYS cc_start: 0.7656 (mttm) cc_final: 0.7410 (mmtm) REVERT: M 612 MET cc_start: 0.9617 (ttp) cc_final: 0.9394 (ttp) REVERT: M 616 LEU cc_start: 0.9305 (OUTLIER) cc_final: 0.8947 (tp) REVERT: M 624 ASP cc_start: 0.8221 (OUTLIER) cc_final: 0.7943 (t70) REVERT: M 637 LYS cc_start: 0.9403 (mtpt) cc_final: 0.9199 (mttt) REVERT: N 434 GLN cc_start: 0.8971 (tt0) cc_final: 0.8755 (mm-40) REVERT: N 435 ARG cc_start: 0.6296 (ttp-170) cc_final: 0.5879 (ttt90) REVERT: N 462 LYS cc_start: 0.8713 (mtpt) cc_final: 0.8462 (ttpt) REVERT: N 466 LYS cc_start: 0.8585 (tptt) cc_final: 0.8374 (ttmm) REVERT: N 468 LEU cc_start: 0.8370 (OUTLIER) cc_final: 0.8061 (mp) REVERT: N 482 LYS cc_start: 0.9239 (OUTLIER) cc_final: 0.8997 (tptp) REVERT: N 504 ARG cc_start: 0.8178 (ttt180) cc_final: 0.7499 (ttm-80) REVERT: N 531 ILE cc_start: 0.8711 (mt) cc_final: 0.8480 (mt) REVERT: N 547 LYS cc_start: 0.7323 (ttmm) cc_final: 0.6440 (mttp) REVERT: N 574 LYS cc_start: 0.9343 (OUTLIER) cc_final: 0.8953 (tttt) REVERT: N 580 ILE cc_start: 0.8498 (OUTLIER) cc_final: 0.8158 (pt) REVERT: N 612 MET cc_start: 0.9652 (ttp) cc_final: 0.9369 (ttp) REVERT: N 624 ASP cc_start: 0.8154 (OUTLIER) cc_final: 0.7846 (t70) REVERT: N 637 LYS cc_start: 0.9469 (mtpt) cc_final: 0.9246 (mttm) REVERT: O 434 GLN cc_start: 0.8971 (tt0) cc_final: 0.8754 (mm-40) REVERT: O 435 ARG cc_start: 0.6296 (ttp-170) cc_final: 0.5879 (ttt90) REVERT: O 462 LYS cc_start: 0.8713 (mtpt) cc_final: 0.8462 (ttpt) REVERT: O 466 LYS cc_start: 0.8585 (tptt) cc_final: 0.8374 (ttmm) REVERT: O 468 LEU cc_start: 0.8370 (OUTLIER) cc_final: 0.8060 (mp) REVERT: O 482 LYS cc_start: 0.9239 (OUTLIER) cc_final: 0.8997 (tptp) REVERT: O 504 ARG cc_start: 0.8178 (ttt180) cc_final: 0.7499 (ttm-80) REVERT: O 531 ILE cc_start: 0.8711 (mt) cc_final: 0.8479 (mt) REVERT: O 547 LYS cc_start: 0.7323 (ttmm) cc_final: 0.6440 (mttp) REVERT: O 574 LYS cc_start: 0.9343 (OUTLIER) cc_final: 0.8953 (tttt) REVERT: O 580 ILE cc_start: 0.8498 (OUTLIER) cc_final: 0.8158 (pt) REVERT: O 612 MET cc_start: 0.9652 (ttp) cc_final: 0.9369 (ttp) REVERT: O 624 ASP cc_start: 0.8154 (OUTLIER) cc_final: 0.7847 (t70) REVERT: O 637 LYS cc_start: 0.9469 (mtpt) cc_final: 0.9246 (mttm) REVERT: P 435 ARG cc_start: 0.6325 (ttp-170) cc_final: 0.5796 (mtp180) REVERT: P 468 LEU cc_start: 0.8551 (OUTLIER) cc_final: 0.8254 (mp) REVERT: P 482 LYS cc_start: 0.9241 (OUTLIER) cc_final: 0.7370 (tmtm) REVERT: P 499 MET cc_start: 0.6110 (mtt) cc_final: 0.5773 (mmt) REVERT: P 552 LYS cc_start: 0.7446 (OUTLIER) cc_final: 0.7074 (mtpp) REVERT: P 574 LYS cc_start: 0.9364 (OUTLIER) cc_final: 0.9006 (ttpt) REVERT: P 587 ILE cc_start: 0.9094 (OUTLIER) cc_final: 0.8864 (tt) REVERT: P 604 LYS cc_start: 0.7622 (mttm) cc_final: 0.7269 (mmtm) REVERT: P 611 MET cc_start: 0.9576 (OUTLIER) cc_final: 0.9175 (mmm) REVERT: P 624 ASP cc_start: 0.7952 (OUTLIER) cc_final: 0.7727 (t70) REVERT: P 637 LYS cc_start: 0.9441 (mtpt) cc_final: 0.9110 (mttp) REVERT: P 645 MET cc_start: 0.9480 (mtm) cc_final: 0.9271 (mtm) REVERT: Q 435 ARG cc_start: 0.6534 (ttp-170) cc_final: 0.5831 (mtp180) REVERT: Q 436 LEU cc_start: 0.8598 (mt) cc_final: 0.8372 (mt) REVERT: Q 467 ILE cc_start: 0.8397 (OUTLIER) cc_final: 0.8021 (mt) REVERT: Q 468 LEU cc_start: 0.8417 (OUTLIER) cc_final: 0.7778 (mt) REVERT: Q 482 LYS cc_start: 0.9262 (OUTLIER) cc_final: 0.9030 (tptp) REVERT: Q 499 MET cc_start: 0.6198 (mtt) cc_final: 0.5720 (mmt) REVERT: Q 504 ARG cc_start: 0.8246 (ttt180) cc_final: 0.8034 (ttt180) REVERT: Q 523 THR cc_start: 0.8163 (OUTLIER) cc_final: 0.6964 (t) REVERT: Q 552 LYS cc_start: 0.7364 (OUTLIER) cc_final: 0.7084 (mtpp) REVERT: Q 574 LYS cc_start: 0.9288 (OUTLIER) cc_final: 0.8990 (tttt) REVERT: Q 580 ILE cc_start: 0.8413 (OUTLIER) cc_final: 0.8200 (pt) REVERT: Q 604 LYS cc_start: 0.7549 (mttm) cc_final: 0.7324 (mmtm) REVERT: Q 612 MET cc_start: 0.9595 (ttp) cc_final: 0.9255 (ttp) REVERT: Q 624 ASP cc_start: 0.8221 (OUTLIER) cc_final: 0.7921 (t70) REVERT: Q 637 LYS cc_start: 0.9384 (mtpt) cc_final: 0.9106 (mttt) REVERT: R 434 GLN cc_start: 0.9067 (tt0) cc_final: 0.8823 (mm-40) REVERT: R 466 LYS cc_start: 0.8609 (tptt) cc_final: 0.8304 (mtpp) REVERT: R 482 LYS cc_start: 0.9253 (OUTLIER) cc_final: 0.9009 (tptt) REVERT: R 504 ARG cc_start: 0.8249 (ttt180) cc_final: 0.7692 (ttm-80) REVERT: R 544 LEU cc_start: 0.8397 (OUTLIER) cc_final: 0.8179 (mt) REVERT: R 554 GLN cc_start: 0.7025 (mm110) cc_final: 0.6756 (mm-40) REVERT: R 574 LYS cc_start: 0.9382 (OUTLIER) cc_final: 0.9064 (ttmt) REVERT: R 580 ILE cc_start: 0.8586 (OUTLIER) cc_final: 0.8358 (pt) REVERT: R 588 LEU cc_start: 0.9322 (OUTLIER) cc_final: 0.8892 (tp) REVERT: R 612 MET cc_start: 0.9624 (ttp) cc_final: 0.9259 (ttp) REVERT: R 624 ASP cc_start: 0.8220 (OUTLIER) cc_final: 0.7913 (t70) REVERT: S 434 GLN cc_start: 0.9064 (tt0) cc_final: 0.8794 (mm-40) REVERT: S 435 ARG cc_start: 0.6647 (ttp-170) cc_final: 0.6438 (ttp-170) REVERT: S 462 LYS cc_start: 0.8762 (mtpt) cc_final: 0.8560 (ttpt) REVERT: S 466 LYS cc_start: 0.8651 (tptt) cc_final: 0.8359 (mtpp) REVERT: S 499 MET cc_start: 0.5926 (mtt) cc_final: 0.5586 (mmt) REVERT: S 504 ARG cc_start: 0.7941 (ttt180) cc_final: 0.7728 (ttt180) REVERT: S 523 THR cc_start: 0.8126 (OUTLIER) cc_final: 0.6995 (t) REVERT: S 604 LYS cc_start: 0.7656 (mttm) cc_final: 0.7410 (mmtm) REVERT: S 612 MET cc_start: 0.9617 (ttp) cc_final: 0.9394 (ttp) REVERT: S 616 LEU cc_start: 0.9305 (OUTLIER) cc_final: 0.8948 (tp) REVERT: S 624 ASP cc_start: 0.8221 (OUTLIER) cc_final: 0.7943 (t70) REVERT: S 637 LYS cc_start: 0.9403 (mtpt) cc_final: 0.9199 (mttt) REVERT: T 434 GLN cc_start: 0.9065 (tt0) cc_final: 0.8788 (mm-40) REVERT: T 435 ARG cc_start: 0.6647 (ttp-170) cc_final: 0.6447 (ttp-170) REVERT: T 462 LYS cc_start: 0.8762 (mtpt) cc_final: 0.8561 (ttpt) REVERT: T 466 LYS cc_start: 0.8650 (tptt) cc_final: 0.8360 (mtpp) REVERT: T 499 MET cc_start: 0.5929 (mtt) cc_final: 0.5586 (mmt) REVERT: T 504 ARG cc_start: 0.7940 (ttt180) cc_final: 0.7726 (ttt180) REVERT: T 523 THR cc_start: 0.8125 (OUTLIER) cc_final: 0.6994 (t) REVERT: T 604 LYS cc_start: 0.7654 (mttm) cc_final: 0.7407 (mmtm) REVERT: T 612 MET cc_start: 0.9617 (ttp) cc_final: 0.9393 (ttp) REVERT: T 616 LEU cc_start: 0.9305 (OUTLIER) cc_final: 0.8946 (tp) REVERT: T 624 ASP cc_start: 0.8220 (OUTLIER) cc_final: 0.7944 (t70) REVERT: T 637 LYS cc_start: 0.9401 (mtpt) cc_final: 0.9198 (mttt) REVERT: U 434 GLN cc_start: 0.8972 (tt0) cc_final: 0.8754 (mm-40) REVERT: U 435 ARG cc_start: 0.6296 (ttp-170) cc_final: 0.5879 (ttt90) REVERT: U 462 LYS cc_start: 0.8713 (mtpt) cc_final: 0.8462 (ttpt) REVERT: U 466 LYS cc_start: 0.8585 (tptt) cc_final: 0.8375 (ttmm) REVERT: U 468 LEU cc_start: 0.8370 (OUTLIER) cc_final: 0.8060 (mp) REVERT: U 482 LYS cc_start: 0.9240 (OUTLIER) cc_final: 0.8997 (tptp) REVERT: U 504 ARG cc_start: 0.8177 (ttt180) cc_final: 0.7498 (ttm-80) REVERT: U 531 ILE cc_start: 0.8711 (mt) cc_final: 0.8480 (mt) REVERT: U 547 LYS cc_start: 0.7323 (ttmm) cc_final: 0.6440 (mttp) REVERT: U 574 LYS cc_start: 0.9344 (OUTLIER) cc_final: 0.8953 (tttt) REVERT: U 580 ILE cc_start: 0.8498 (OUTLIER) cc_final: 0.8158 (pt) REVERT: U 612 MET cc_start: 0.9652 (ttp) cc_final: 0.9368 (ttp) REVERT: U 624 ASP cc_start: 0.8153 (OUTLIER) cc_final: 0.7846 (t70) REVERT: U 637 LYS cc_start: 0.9469 (mtpt) cc_final: 0.9246 (mttm) REVERT: V 435 ARG cc_start: 0.6324 (ttp-170) cc_final: 0.5794 (mtp180) REVERT: V 468 LEU cc_start: 0.8550 (OUTLIER) cc_final: 0.8253 (mp) REVERT: V 482 LYS cc_start: 0.9241 (OUTLIER) cc_final: 0.7371 (tmtm) REVERT: V 499 MET cc_start: 0.6111 (mtt) cc_final: 0.5769 (mmt) REVERT: V 552 LYS cc_start: 0.7444 (OUTLIER) cc_final: 0.7072 (mtpp) REVERT: V 574 LYS cc_start: 0.9364 (OUTLIER) cc_final: 0.9005 (ttpt) REVERT: V 587 ILE cc_start: 0.9094 (OUTLIER) cc_final: 0.8866 (tt) REVERT: V 604 LYS cc_start: 0.7622 (mttm) cc_final: 0.7269 (mmtm) REVERT: V 611 MET cc_start: 0.9575 (OUTLIER) cc_final: 0.9174 (mmm) REVERT: V 624 ASP cc_start: 0.7951 (OUTLIER) cc_final: 0.7721 (t70) REVERT: V 637 LYS cc_start: 0.9441 (mtpt) cc_final: 0.9110 (mttp) REVERT: V 645 MET cc_start: 0.9479 (mtm) cc_final: 0.9270 (mtm) REVERT: W 435 ARG cc_start: 0.6532 (ttp-170) cc_final: 0.5830 (mtp180) REVERT: W 436 LEU cc_start: 0.8598 (mt) cc_final: 0.8373 (mt) REVERT: W 467 ILE cc_start: 0.8397 (OUTLIER) cc_final: 0.7980 (mt) REVERT: W 468 LEU cc_start: 0.8418 (OUTLIER) cc_final: 0.7747 (mt) REVERT: W 482 LYS cc_start: 0.9262 (OUTLIER) cc_final: 0.9035 (tptp) REVERT: W 499 MET cc_start: 0.6196 (mtt) cc_final: 0.5715 (mmt) REVERT: W 504 ARG cc_start: 0.8245 (ttt180) cc_final: 0.8031 (ttt180) REVERT: W 523 THR cc_start: 0.8165 (OUTLIER) cc_final: 0.6961 (t) REVERT: W 552 LYS cc_start: 0.7366 (OUTLIER) cc_final: 0.7086 (mtpp) REVERT: W 574 LYS cc_start: 0.9288 (OUTLIER) cc_final: 0.8989 (tttt) REVERT: W 580 ILE cc_start: 0.8413 (OUTLIER) cc_final: 0.8200 (pt) REVERT: W 604 LYS cc_start: 0.7549 (mttm) cc_final: 0.7325 (mmtm) REVERT: W 612 MET cc_start: 0.9595 (ttp) cc_final: 0.9256 (ttp) REVERT: W 624 ASP cc_start: 0.8219 (OUTLIER) cc_final: 0.7921 (t70) REVERT: W 637 LYS cc_start: 0.9384 (mtpt) cc_final: 0.9109 (mttt) REVERT: X 434 GLN cc_start: 0.9067 (tt0) cc_final: 0.8824 (mm-40) REVERT: X 466 LYS cc_start: 0.8610 (tptt) cc_final: 0.8303 (mtpp) REVERT: X 482 LYS cc_start: 0.9253 (OUTLIER) cc_final: 0.9010 (tptt) REVERT: X 504 ARG cc_start: 0.8248 (ttt180) cc_final: 0.7691 (ttm-80) REVERT: X 544 LEU cc_start: 0.8396 (OUTLIER) cc_final: 0.8179 (mt) REVERT: X 554 GLN cc_start: 0.7026 (mm110) cc_final: 0.6755 (mm-40) REVERT: X 574 LYS cc_start: 0.9382 (OUTLIER) cc_final: 0.9064 (ttmt) REVERT: X 580 ILE cc_start: 0.8586 (OUTLIER) cc_final: 0.8357 (pt) REVERT: X 588 LEU cc_start: 0.9323 (OUTLIER) cc_final: 0.8893 (tp) REVERT: X 612 MET cc_start: 0.9624 (ttp) cc_final: 0.9260 (ttp) REVERT: X 624 ASP cc_start: 0.8216 (OUTLIER) cc_final: 0.7911 (t70) REVERT: Y 434 GLN cc_start: 0.9067 (tt0) cc_final: 0.8823 (mm-40) REVERT: Y 466 LYS cc_start: 0.8609 (tptt) cc_final: 0.8304 (mtpp) REVERT: Y 482 LYS cc_start: 0.9253 (OUTLIER) cc_final: 0.9009 (tptt) REVERT: Y 504 ARG cc_start: 0.8249 (ttt180) cc_final: 0.7692 (ttm-80) REVERT: Y 544 LEU cc_start: 0.8397 (OUTLIER) cc_final: 0.8180 (mt) REVERT: Y 554 GLN cc_start: 0.7025 (mm110) cc_final: 0.6754 (mm-40) REVERT: Y 574 LYS cc_start: 0.9382 (OUTLIER) cc_final: 0.9064 (ttmt) REVERT: Y 580 ILE cc_start: 0.8586 (OUTLIER) cc_final: 0.8357 (pt) REVERT: Y 588 LEU cc_start: 0.9322 (OUTLIER) cc_final: 0.8892 (tp) REVERT: Y 612 MET cc_start: 0.9624 (ttp) cc_final: 0.9259 (ttp) REVERT: Y 621 ARG cc_start: 0.8568 (OUTLIER) cc_final: 0.8301 (mtm180) REVERT: Y 624 ASP cc_start: 0.8220 (OUTLIER) cc_final: 0.7915 (t70) REVERT: Z 434 GLN cc_start: 0.9064 (tt0) cc_final: 0.8794 (mm-40) REVERT: Z 435 ARG cc_start: 0.6647 (ttp-170) cc_final: 0.6439 (ttp-170) REVERT: Z 462 LYS cc_start: 0.8762 (mtpt) cc_final: 0.8560 (ttpt) REVERT: Z 466 LYS cc_start: 0.8651 (tptt) cc_final: 0.8359 (mtpp) REVERT: Z 499 MET cc_start: 0.5926 (mtt) cc_final: 0.5586 (mmt) REVERT: Z 504 ARG cc_start: 0.7941 (ttt180) cc_final: 0.7728 (ttt180) REVERT: Z 523 THR cc_start: 0.8126 (OUTLIER) cc_final: 0.6996 (t) REVERT: Z 604 LYS cc_start: 0.7656 (mttm) cc_final: 0.7411 (mmtm) REVERT: Z 612 MET cc_start: 0.9617 (ttp) cc_final: 0.9394 (ttp) REVERT: Z 616 LEU cc_start: 0.9305 (OUTLIER) cc_final: 0.8948 (tp) REVERT: Z 624 ASP cc_start: 0.8221 (OUTLIER) cc_final: 0.7943 (t70) REVERT: Z 637 LYS cc_start: 0.9403 (mtpt) cc_final: 0.9199 (mttt) REVERT: 1 434 GLN cc_start: 0.8971 (tt0) cc_final: 0.8755 (mm-40) REVERT: 1 435 ARG cc_start: 0.6296 (ttp-170) cc_final: 0.5879 (ttt90) REVERT: 1 462 LYS cc_start: 0.8713 (mtpt) cc_final: 0.8462 (ttpt) REVERT: 1 466 LYS cc_start: 0.8585 (tptt) cc_final: 0.8374 (ttmm) REVERT: 1 468 LEU cc_start: 0.8370 (OUTLIER) cc_final: 0.8060 (mp) REVERT: 1 482 LYS cc_start: 0.9239 (OUTLIER) cc_final: 0.8997 (tptp) REVERT: 1 504 ARG cc_start: 0.8178 (ttt180) cc_final: 0.7499 (ttm-80) REVERT: 1 531 ILE cc_start: 0.8711 (mt) cc_final: 0.8479 (mt) REVERT: 1 547 LYS cc_start: 0.7323 (ttmm) cc_final: 0.6439 (mttp) REVERT: 1 574 LYS cc_start: 0.9343 (OUTLIER) cc_final: 0.8953 (tttt) REVERT: 1 580 ILE cc_start: 0.8498 (OUTLIER) cc_final: 0.8159 (pt) REVERT: 1 612 MET cc_start: 0.9652 (ttp) cc_final: 0.9369 (ttp) REVERT: 1 624 ASP cc_start: 0.8154 (OUTLIER) cc_final: 0.7847 (t70) REVERT: 1 637 LYS cc_start: 0.9469 (mtpt) cc_final: 0.9246 (mttm) REVERT: 2 435 ARG cc_start: 0.6325 (ttp-170) cc_final: 0.5794 (mtp180) REVERT: 2 468 LEU cc_start: 0.8551 (OUTLIER) cc_final: 0.8254 (mp) REVERT: 2 482 LYS cc_start: 0.9241 (OUTLIER) cc_final: 0.7371 (tmtm) REVERT: 2 499 MET cc_start: 0.6110 (mtt) cc_final: 0.5769 (mmt) REVERT: 2 552 LYS cc_start: 0.7446 (OUTLIER) cc_final: 0.7075 (mtpp) REVERT: 2 574 LYS cc_start: 0.9364 (OUTLIER) cc_final: 0.9006 (ttpt) REVERT: 2 587 ILE cc_start: 0.9094 (OUTLIER) cc_final: 0.8865 (tt) REVERT: 2 604 LYS cc_start: 0.7622 (mttm) cc_final: 0.7269 (mmtm) REVERT: 2 611 MET cc_start: 0.9576 (OUTLIER) cc_final: 0.9175 (mmm) REVERT: 2 624 ASP cc_start: 0.7952 (OUTLIER) cc_final: 0.7723 (t70) REVERT: 2 637 LYS cc_start: 0.9441 (mtpt) cc_final: 0.9110 (mttp) REVERT: 2 645 MET cc_start: 0.9480 (mtm) cc_final: 0.9271 (mtm) REVERT: 3 434 GLN cc_start: 0.8997 (tt0) cc_final: 0.8796 (mm-40) REVERT: 3 435 ARG cc_start: 0.6534 (ttp-170) cc_final: 0.5834 (mtp180) REVERT: 3 436 LEU cc_start: 0.8598 (mt) cc_final: 0.8370 (mt) REVERT: 3 467 ILE cc_start: 0.8397 (OUTLIER) cc_final: 0.8021 (mt) REVERT: 3 468 LEU cc_start: 0.8417 (OUTLIER) cc_final: 0.7779 (mt) REVERT: 3 482 LYS cc_start: 0.9262 (OUTLIER) cc_final: 0.9030 (tptp) REVERT: 3 499 MET cc_start: 0.6198 (mtt) cc_final: 0.5721 (mmt) REVERT: 3 504 ARG cc_start: 0.8246 (ttt180) cc_final: 0.8033 (ttt180) REVERT: 3 523 THR cc_start: 0.8163 (OUTLIER) cc_final: 0.6964 (t) REVERT: 3 552 LYS cc_start: 0.7364 (OUTLIER) cc_final: 0.7083 (mtpp) REVERT: 3 574 LYS cc_start: 0.9288 (OUTLIER) cc_final: 0.8989 (tttt) REVERT: 3 580 ILE cc_start: 0.8413 (OUTLIER) cc_final: 0.8204 (pt) REVERT: 3 604 LYS cc_start: 0.7549 (mttm) cc_final: 0.7324 (mmtm) REVERT: 3 612 MET cc_start: 0.9595 (ttp) cc_final: 0.9254 (ttp) REVERT: 3 624 ASP cc_start: 0.8221 (OUTLIER) cc_final: 0.7919 (t70) REVERT: 3 637 LYS cc_start: 0.9384 (mtpt) cc_final: 0.9106 (mttt) REVERT: 4 435 ARG cc_start: 0.6326 (ttp-170) cc_final: 0.5796 (mtp180) REVERT: 4 468 LEU cc_start: 0.8552 (OUTLIER) cc_final: 0.8255 (mp) REVERT: 4 482 LYS cc_start: 0.9242 (OUTLIER) cc_final: 0.7369 (tmtm) REVERT: 4 499 MET cc_start: 0.6109 (mtt) cc_final: 0.5772 (mmt) REVERT: 4 552 LYS cc_start: 0.7446 (OUTLIER) cc_final: 0.7073 (mtpp) REVERT: 4 574 LYS cc_start: 0.9364 (OUTLIER) cc_final: 0.9006 (ttpt) REVERT: 4 587 ILE cc_start: 0.9093 (OUTLIER) cc_final: 0.8864 (tt) REVERT: 4 604 LYS cc_start: 0.7620 (mttm) cc_final: 0.7270 (mmtm) REVERT: 4 611 MET cc_start: 0.9576 (OUTLIER) cc_final: 0.9175 (mmm) REVERT: 4 624 ASP cc_start: 0.7951 (OUTLIER) cc_final: 0.7726 (t70) REVERT: 4 637 LYS cc_start: 0.9441 (mtpt) cc_final: 0.9111 (mttp) REVERT: 4 645 MET cc_start: 0.9479 (mtm) cc_final: 0.9270 (mtm) REVERT: 5 434 GLN cc_start: 0.8997 (tt0) cc_final: 0.8795 (mm-40) REVERT: 5 435 ARG cc_start: 0.6532 (ttp-170) cc_final: 0.5831 (mtp180) REVERT: 5 436 LEU cc_start: 0.8598 (mt) cc_final: 0.8371 (mt) REVERT: 5 467 ILE cc_start: 0.8399 (OUTLIER) cc_final: 0.7988 (mt) REVERT: 5 468 LEU cc_start: 0.8417 (OUTLIER) cc_final: 0.7755 (mt) REVERT: 5 482 LYS cc_start: 0.9261 (OUTLIER) cc_final: 0.9029 (tptp) REVERT: 5 499 MET cc_start: 0.6201 (mtt) cc_final: 0.5721 (mmt) REVERT: 5 504 ARG cc_start: 0.8245 (ttt180) cc_final: 0.8032 (ttt180) REVERT: 5 523 THR cc_start: 0.8164 (OUTLIER) cc_final: 0.6963 (t) REVERT: 5 552 LYS cc_start: 0.7368 (OUTLIER) cc_final: 0.7086 (mtpp) REVERT: 5 574 LYS cc_start: 0.9287 (OUTLIER) cc_final: 0.8989 (tttt) REVERT: 5 580 ILE cc_start: 0.8414 (OUTLIER) cc_final: 0.8205 (pt) REVERT: 5 604 LYS cc_start: 0.7548 (mttm) cc_final: 0.7323 (mmtm) REVERT: 5 612 MET cc_start: 0.9596 (ttp) cc_final: 0.9255 (ttp) REVERT: 5 624 ASP cc_start: 0.8220 (OUTLIER) cc_final: 0.7917 (t70) REVERT: 5 637 LYS cc_start: 0.9384 (mtpt) cc_final: 0.9106 (mttt) REVERT: 6 434 GLN cc_start: 0.9067 (tt0) cc_final: 0.8818 (mm-40) REVERT: 6 466 LYS cc_start: 0.8609 (tptt) cc_final: 0.8304 (mtpp) REVERT: 6 482 LYS cc_start: 0.9253 (OUTLIER) cc_final: 0.9009 (tptt) REVERT: 6 504 ARG cc_start: 0.8249 (ttt180) cc_final: 0.7665 (ttm-80) REVERT: 6 544 LEU cc_start: 0.8395 (OUTLIER) cc_final: 0.8179 (mt) REVERT: 6 554 GLN cc_start: 0.7026 (mm110) cc_final: 0.6756 (mm-40) REVERT: 6 574 LYS cc_start: 0.9382 (OUTLIER) cc_final: 0.9063 (ttmt) REVERT: 6 580 ILE cc_start: 0.8585 (OUTLIER) cc_final: 0.8357 (pt) REVERT: 6 588 LEU cc_start: 0.9323 (OUTLIER) cc_final: 0.8892 (tp) REVERT: 6 612 MET cc_start: 0.9624 (ttp) cc_final: 0.9259 (ttp) REVERT: 6 621 ARG cc_start: 0.8569 (OUTLIER) cc_final: 0.8303 (mtm180) REVERT: 6 624 ASP cc_start: 0.8217 (OUTLIER) cc_final: 0.7915 (t70) REVERT: 7 434 GLN cc_start: 0.9066 (tt0) cc_final: 0.8788 (mm-40) REVERT: 7 462 LYS cc_start: 0.8763 (mtpt) cc_final: 0.8561 (ttpt) REVERT: 7 466 LYS cc_start: 0.8651 (tptt) cc_final: 0.8360 (mtpp) REVERT: 7 499 MET cc_start: 0.5927 (mtt) cc_final: 0.5571 (mmt) REVERT: 7 504 ARG cc_start: 0.7941 (ttt180) cc_final: 0.7727 (ttt180) REVERT: 7 523 THR cc_start: 0.8124 (OUTLIER) cc_final: 0.6992 (t) REVERT: 7 604 LYS cc_start: 0.7655 (mttm) cc_final: 0.7408 (mmtm) REVERT: 7 612 MET cc_start: 0.9617 (ttp) cc_final: 0.9393 (ttp) REVERT: 7 616 LEU cc_start: 0.9305 (OUTLIER) cc_final: 0.8946 (tp) REVERT: 7 624 ASP cc_start: 0.8219 (OUTLIER) cc_final: 0.7945 (t70) REVERT: 7 637 LYS cc_start: 0.9401 (mtpt) cc_final: 0.9198 (mttt) REVERT: 8 434 GLN cc_start: 0.8971 (tt0) cc_final: 0.8755 (mm-40) REVERT: 8 435 ARG cc_start: 0.6298 (ttp-170) cc_final: 0.5881 (ttt90) REVERT: 8 462 LYS cc_start: 0.8711 (mtpt) cc_final: 0.8461 (ttpt) REVERT: 8 466 LYS cc_start: 0.8584 (tptt) cc_final: 0.8373 (ttmm) REVERT: 8 468 LEU cc_start: 0.8370 (OUTLIER) cc_final: 0.8060 (mp) REVERT: 8 482 LYS cc_start: 0.9240 (OUTLIER) cc_final: 0.8997 (tptp) REVERT: 8 504 ARG cc_start: 0.8178 (ttt180) cc_final: 0.7498 (ttm-80) REVERT: 8 531 ILE cc_start: 0.8711 (mt) cc_final: 0.8480 (mt) REVERT: 8 547 LYS cc_start: 0.7318 (ttmm) cc_final: 0.6435 (mttp) REVERT: 8 574 LYS cc_start: 0.9344 (OUTLIER) cc_final: 0.8953 (tttt) REVERT: 8 580 ILE cc_start: 0.8495 (OUTLIER) cc_final: 0.8156 (pt) REVERT: 8 612 MET cc_start: 0.9652 (ttp) cc_final: 0.9368 (ttp) REVERT: 8 624 ASP cc_start: 0.8154 (OUTLIER) cc_final: 0.7847 (t70) REVERT: 8 637 LYS cc_start: 0.9469 (mtpt) cc_final: 0.9246 (mttm) REVERT: 9 434 GLN cc_start: 0.8971 (tt0) cc_final: 0.8755 (mm-40) REVERT: 9 435 ARG cc_start: 0.6296 (ttp-170) cc_final: 0.5879 (ttt90) REVERT: 9 462 LYS cc_start: 0.8712 (mtpt) cc_final: 0.8461 (ttpt) REVERT: 9 466 LYS cc_start: 0.8585 (tptt) cc_final: 0.8374 (ttmm) REVERT: 9 468 LEU cc_start: 0.8370 (OUTLIER) cc_final: 0.8059 (mp) REVERT: 9 482 LYS cc_start: 0.9240 (OUTLIER) cc_final: 0.8997 (tptp) REVERT: 9 504 ARG cc_start: 0.8178 (ttt180) cc_final: 0.7499 (ttm-80) REVERT: 9 531 ILE cc_start: 0.8712 (mt) cc_final: 0.8480 (mt) REVERT: 9 547 LYS cc_start: 0.7318 (ttmm) cc_final: 0.6435 (mttp) REVERT: 9 574 LYS cc_start: 0.9343 (OUTLIER) cc_final: 0.8953 (tttt) REVERT: 9 580 ILE cc_start: 0.8498 (OUTLIER) cc_final: 0.8157 (pt) REVERT: 9 612 MET cc_start: 0.9651 (ttp) cc_final: 0.9368 (ttp) REVERT: 9 624 ASP cc_start: 0.8153 (OUTLIER) cc_final: 0.7845 (t70) REVERT: 9 637 LYS cc_start: 0.9469 (mtpt) cc_final: 0.9246 (mttm) REVERT: a 435 ARG cc_start: 0.6325 (ttp-170) cc_final: 0.5796 (mtp180) REVERT: a 468 LEU cc_start: 0.8553 (OUTLIER) cc_final: 0.8256 (mp) REVERT: a 482 LYS cc_start: 0.9242 (OUTLIER) cc_final: 0.7370 (tmtm) REVERT: a 499 MET cc_start: 0.6108 (mtt) cc_final: 0.5771 (mmt) REVERT: a 552 LYS cc_start: 0.7446 (OUTLIER) cc_final: 0.7072 (mtpp) REVERT: a 574 LYS cc_start: 0.9363 (OUTLIER) cc_final: 0.9006 (ttpt) REVERT: a 587 ILE cc_start: 0.9092 (OUTLIER) cc_final: 0.8865 (tt) REVERT: a 604 LYS cc_start: 0.7622 (mttm) cc_final: 0.7268 (mmtm) REVERT: a 611 MET cc_start: 0.9575 (OUTLIER) cc_final: 0.9176 (mmm) REVERT: a 624 ASP cc_start: 0.7951 (OUTLIER) cc_final: 0.7726 (t70) REVERT: a 637 LYS cc_start: 0.9441 (mtpt) cc_final: 0.9110 (mttp) REVERT: a 645 MET cc_start: 0.9479 (mtm) cc_final: 0.9271 (mtm) REVERT: b 435 ARG cc_start: 0.6534 (ttp-170) cc_final: 0.5835 (mtp180) REVERT: b 436 LEU cc_start: 0.8598 (mt) cc_final: 0.8371 (mt) REVERT: b 467 ILE cc_start: 0.8397 (OUTLIER) cc_final: 0.8015 (mt) REVERT: b 468 LEU cc_start: 0.8416 (OUTLIER) cc_final: 0.7771 (mt) REVERT: b 482 LYS cc_start: 0.9261 (OUTLIER) cc_final: 0.9034 (tptp) REVERT: b 499 MET cc_start: 0.6199 (mtt) cc_final: 0.5718 (mmt) REVERT: b 504 ARG cc_start: 0.8245 (ttt180) cc_final: 0.8032 (ttt180) REVERT: b 523 THR cc_start: 0.8162 (OUTLIER) cc_final: 0.6960 (t) REVERT: b 552 LYS cc_start: 0.7364 (OUTLIER) cc_final: 0.7084 (mtpp) REVERT: b 574 LYS cc_start: 0.9289 (OUTLIER) cc_final: 0.8990 (tttt) REVERT: b 580 ILE cc_start: 0.8415 (OUTLIER) cc_final: 0.8206 (pt) REVERT: b 604 LYS cc_start: 0.7548 (mttm) cc_final: 0.7323 (mmtm) REVERT: b 612 MET cc_start: 0.9595 (ttp) cc_final: 0.9255 (ttp) REVERT: b 624 ASP cc_start: 0.8222 (OUTLIER) cc_final: 0.7922 (t70) REVERT: b 637 LYS cc_start: 0.9383 (mtpt) cc_final: 0.9108 (mttt) REVERT: c 434 GLN cc_start: 0.9068 (tt0) cc_final: 0.8823 (mm-40) REVERT: c 466 LYS cc_start: 0.8610 (tptt) cc_final: 0.8305 (mtpp) REVERT: c 482 LYS cc_start: 0.9252 (OUTLIER) cc_final: 0.9009 (tptt) REVERT: c 504 ARG cc_start: 0.8249 (ttt180) cc_final: 0.7663 (ttm-80) REVERT: c 544 LEU cc_start: 0.8394 (OUTLIER) cc_final: 0.8177 (mt) REVERT: c 554 GLN cc_start: 0.7025 (mm110) cc_final: 0.6755 (mm-40) REVERT: c 574 LYS cc_start: 0.9382 (OUTLIER) cc_final: 0.9064 (ttmt) REVERT: c 580 ILE cc_start: 0.8585 (OUTLIER) cc_final: 0.8356 (pt) REVERT: c 588 LEU cc_start: 0.9323 (OUTLIER) cc_final: 0.8892 (tp) REVERT: c 612 MET cc_start: 0.9625 (ttp) cc_final: 0.9261 (ttp) REVERT: c 621 ARG cc_start: 0.8567 (OUTLIER) cc_final: 0.8302 (mtm180) REVERT: c 624 ASP cc_start: 0.8216 (OUTLIER) cc_final: 0.7914 (t70) REVERT: d 434 GLN cc_start: 0.9066 (tt0) cc_final: 0.8795 (mm-40) REVERT: d 435 ARG cc_start: 0.6648 (ttp-170) cc_final: 0.6439 (ttp-170) REVERT: d 462 LYS cc_start: 0.8763 (mtpt) cc_final: 0.8561 (ttpt) REVERT: d 466 LYS cc_start: 0.8650 (tptt) cc_final: 0.8359 (mtpp) REVERT: d 499 MET cc_start: 0.5928 (mtt) cc_final: 0.5586 (mmt) REVERT: d 504 ARG cc_start: 0.7941 (ttt180) cc_final: 0.7728 (ttt180) REVERT: d 523 THR cc_start: 0.8126 (OUTLIER) cc_final: 0.6993 (t) REVERT: d 604 LYS cc_start: 0.7654 (mttm) cc_final: 0.7409 (mmtm) REVERT: d 612 MET cc_start: 0.9618 (ttp) cc_final: 0.9394 (ttp) REVERT: d 616 LEU cc_start: 0.9305 (OUTLIER) cc_final: 0.8948 (tp) REVERT: d 624 ASP cc_start: 0.8219 (OUTLIER) cc_final: 0.7942 (t70) REVERT: d 637 LYS cc_start: 0.9402 (mtpt) cc_final: 0.9198 (mttt) REVERT: e 434 GLN cc_start: 0.9066 (tt0) cc_final: 0.8795 (mm-40) REVERT: e 435 ARG cc_start: 0.6648 (ttp-170) cc_final: 0.6439 (ttp-170) REVERT: e 462 LYS cc_start: 0.8763 (mtpt) cc_final: 0.8561 (ttpt) REVERT: e 466 LYS cc_start: 0.8650 (tptt) cc_final: 0.8359 (mtpp) REVERT: e 499 MET cc_start: 0.5928 (mtt) cc_final: 0.5586 (mmt) REVERT: e 504 ARG cc_start: 0.7941 (ttt180) cc_final: 0.7728 (ttt180) REVERT: e 523 THR cc_start: 0.8126 (OUTLIER) cc_final: 0.6994 (t) REVERT: e 604 LYS cc_start: 0.7654 (mttm) cc_final: 0.7409 (mmtm) REVERT: e 612 MET cc_start: 0.9618 (ttp) cc_final: 0.9394 (ttp) REVERT: e 616 LEU cc_start: 0.9305 (OUTLIER) cc_final: 0.8948 (tp) REVERT: e 624 ASP cc_start: 0.8219 (OUTLIER) cc_final: 0.7942 (t70) REVERT: e 637 LYS cc_start: 0.9402 (mtpt) cc_final: 0.9198 (mttt) REVERT: f 434 GLN cc_start: 0.8971 (tt0) cc_final: 0.8755 (mm-40) REVERT: f 435 ARG cc_start: 0.6296 (ttp-170) cc_final: 0.5879 (ttt90) REVERT: f 462 LYS cc_start: 0.8712 (mtpt) cc_final: 0.8461 (ttpt) REVERT: f 466 LYS cc_start: 0.8585 (tptt) cc_final: 0.8374 (ttmm) REVERT: f 468 LEU cc_start: 0.8370 (OUTLIER) cc_final: 0.8059 (mp) REVERT: f 482 LYS cc_start: 0.9240 (OUTLIER) cc_final: 0.8997 (tptp) REVERT: f 504 ARG cc_start: 0.8178 (ttt180) cc_final: 0.7499 (ttm-80) REVERT: f 531 ILE cc_start: 0.8712 (mt) cc_final: 0.8480 (mt) REVERT: f 547 LYS cc_start: 0.7318 (ttmm) cc_final: 0.6435 (mttp) REVERT: f 574 LYS cc_start: 0.9343 (OUTLIER) cc_final: 0.8953 (tttt) REVERT: f 580 ILE cc_start: 0.8498 (OUTLIER) cc_final: 0.8157 (pt) REVERT: f 612 MET cc_start: 0.9651 (ttp) cc_final: 0.9368 (ttp) REVERT: f 624 ASP cc_start: 0.8153 (OUTLIER) cc_final: 0.7845 (t70) REVERT: f 637 LYS cc_start: 0.9469 (mtpt) cc_final: 0.9247 (mttm) REVERT: g 435 ARG cc_start: 0.6325 (ttp-170) cc_final: 0.5793 (mtp180) REVERT: g 468 LEU cc_start: 0.8553 (OUTLIER) cc_final: 0.8256 (mp) REVERT: g 482 LYS cc_start: 0.9242 (OUTLIER) cc_final: 0.7371 (tmtm) REVERT: g 499 MET cc_start: 0.6108 (mtt) cc_final: 0.5767 (mmt) REVERT: g 552 LYS cc_start: 0.7446 (OUTLIER) cc_final: 0.7073 (mtpp) REVERT: g 574 LYS cc_start: 0.9363 (OUTLIER) cc_final: 0.9005 (ttpt) REVERT: g 587 ILE cc_start: 0.9092 (OUTLIER) cc_final: 0.8865 (tt) REVERT: g 604 LYS cc_start: 0.7622 (mttm) cc_final: 0.7269 (mmtm) REVERT: g 611 MET cc_start: 0.9575 (OUTLIER) cc_final: 0.9176 (mmm) REVERT: g 624 ASP cc_start: 0.7951 (OUTLIER) cc_final: 0.7722 (t70) REVERT: g 637 LYS cc_start: 0.9441 (mtpt) cc_final: 0.9111 (mttp) REVERT: g 645 MET cc_start: 0.9479 (mtm) cc_final: 0.9271 (mtm) REVERT: h 434 GLN cc_start: 0.8997 (tt0) cc_final: 0.8796 (mm-40) REVERT: h 435 ARG cc_start: 0.6534 (ttp-170) cc_final: 0.5834 (mtp180) REVERT: h 436 LEU cc_start: 0.8598 (mt) cc_final: 0.8372 (mt) REVERT: h 467 ILE cc_start: 0.8397 (OUTLIER) cc_final: 0.8015 (mt) REVERT: h 468 LEU cc_start: 0.8416 (OUTLIER) cc_final: 0.7772 (mt) REVERT: h 482 LYS cc_start: 0.9261 (OUTLIER) cc_final: 0.9034 (tptp) REVERT: h 499 MET cc_start: 0.6199 (mtt) cc_final: 0.5718 (mmt) REVERT: h 504 ARG cc_start: 0.8245 (ttt180) cc_final: 0.8031 (ttt180) REVERT: h 523 THR cc_start: 0.8162 (OUTLIER) cc_final: 0.6960 (t) REVERT: h 552 LYS cc_start: 0.7364 (OUTLIER) cc_final: 0.7085 (mtpp) REVERT: h 574 LYS cc_start: 0.9289 (OUTLIER) cc_final: 0.8990 (tttt) REVERT: h 580 ILE cc_start: 0.8415 (OUTLIER) cc_final: 0.8207 (pt) REVERT: h 604 LYS cc_start: 0.7548 (mttm) cc_final: 0.7323 (mmtm) REVERT: h 612 MET cc_start: 0.9595 (ttp) cc_final: 0.9256 (ttp) REVERT: h 624 ASP cc_start: 0.8222 (OUTLIER) cc_final: 0.7921 (t70) REVERT: h 637 LYS cc_start: 0.9383 (mtpt) cc_final: 0.9108 (mttt) REVERT: i 434 GLN cc_start: 0.9068 (tt0) cc_final: 0.8823 (mm-40) REVERT: i 466 LYS cc_start: 0.8610 (tptt) cc_final: 0.8305 (mtpp) REVERT: i 482 LYS cc_start: 0.9252 (OUTLIER) cc_final: 0.9009 (tptt) REVERT: i 504 ARG cc_start: 0.8249 (ttt180) cc_final: 0.7663 (ttm-80) REVERT: i 544 LEU cc_start: 0.8394 (OUTLIER) cc_final: 0.8177 (mt) REVERT: i 554 GLN cc_start: 0.7025 (mm110) cc_final: 0.6754 (mm-40) REVERT: i 574 LYS cc_start: 0.9382 (OUTLIER) cc_final: 0.9064 (ttmt) REVERT: i 580 ILE cc_start: 0.8585 (OUTLIER) cc_final: 0.8356 (pt) REVERT: i 588 LEU cc_start: 0.9323 (OUTLIER) cc_final: 0.8892 (tp) REVERT: i 612 MET cc_start: 0.9625 (ttp) cc_final: 0.9261 (ttp) REVERT: i 621 ARG cc_start: 0.8567 (OUTLIER) cc_final: 0.8302 (mtm180) REVERT: i 624 ASP cc_start: 0.8216 (OUTLIER) cc_final: 0.7914 (t70) REVERT: j 434 GLN cc_start: 0.9067 (tt0) cc_final: 0.8818 (mm-40) REVERT: j 466 LYS cc_start: 0.8610 (tptt) cc_final: 0.8304 (mtpp) REVERT: j 482 LYS cc_start: 0.9253 (OUTLIER) cc_final: 0.9010 (tptt) REVERT: j 504 ARG cc_start: 0.8248 (ttt180) cc_final: 0.7691 (ttm-80) REVERT: j 544 LEU cc_start: 0.8396 (OUTLIER) cc_final: 0.8180 (mt) REVERT: j 554 GLN cc_start: 0.7026 (mm110) cc_final: 0.6754 (mm-40) REVERT: j 574 LYS cc_start: 0.9382 (OUTLIER) cc_final: 0.9064 (ttmt) REVERT: j 580 ILE cc_start: 0.8586 (OUTLIER) cc_final: 0.8357 (pt) REVERT: j 588 LEU cc_start: 0.9323 (OUTLIER) cc_final: 0.8893 (tp) REVERT: j 612 MET cc_start: 0.9624 (ttp) cc_final: 0.9260 (ttp) REVERT: j 621 ARG cc_start: 0.8567 (OUTLIER) cc_final: 0.8302 (mtm180) REVERT: j 624 ASP cc_start: 0.8216 (OUTLIER) cc_final: 0.7915 (t70) REVERT: k 434 GLN cc_start: 0.9065 (tt0) cc_final: 0.8795 (mm-40) REVERT: k 435 ARG cc_start: 0.6647 (ttp-170) cc_final: 0.6439 (ttp-170) REVERT: k 462 LYS cc_start: 0.8762 (mtpt) cc_final: 0.8561 (ttpt) REVERT: k 466 LYS cc_start: 0.8650 (tptt) cc_final: 0.8360 (mtpp) REVERT: k 499 MET cc_start: 0.5929 (mtt) cc_final: 0.5571 (mmt) REVERT: k 504 ARG cc_start: 0.7940 (ttt180) cc_final: 0.7727 (ttt180) REVERT: k 523 THR cc_start: 0.8125 (OUTLIER) cc_final: 0.6995 (t) REVERT: k 604 LYS cc_start: 0.7654 (mttm) cc_final: 0.7408 (mmtm) REVERT: k 612 MET cc_start: 0.9617 (ttp) cc_final: 0.9394 (ttp) REVERT: k 616 LEU cc_start: 0.9305 (OUTLIER) cc_final: 0.8946 (tp) REVERT: k 624 ASP cc_start: 0.8220 (OUTLIER) cc_final: 0.7948 (t70) REVERT: k 637 LYS cc_start: 0.9401 (mtpt) cc_final: 0.9198 (mttt) REVERT: l 434 GLN cc_start: 0.8972 (tt0) cc_final: 0.8754 (mm-40) REVERT: l 435 ARG cc_start: 0.6296 (ttp-170) cc_final: 0.5879 (ttt90) REVERT: l 462 LYS cc_start: 0.8713 (mtpt) cc_final: 0.8462 (ttpt) REVERT: l 466 LYS cc_start: 0.8585 (tptt) cc_final: 0.8375 (ttmm) REVERT: l 468 LEU cc_start: 0.8370 (OUTLIER) cc_final: 0.8060 (mp) REVERT: l 482 LYS cc_start: 0.9240 (OUTLIER) cc_final: 0.8997 (tptp) REVERT: l 504 ARG cc_start: 0.8177 (ttt180) cc_final: 0.7498 (ttm-80) REVERT: l 531 ILE cc_start: 0.8711 (mt) cc_final: 0.8480 (mt) REVERT: l 547 LYS cc_start: 0.7323 (ttmm) cc_final: 0.6440 (mttp) REVERT: l 574 LYS cc_start: 0.9344 (OUTLIER) cc_final: 0.8953 (tttt) REVERT: l 580 ILE cc_start: 0.8498 (OUTLIER) cc_final: 0.8158 (pt) REVERT: l 612 MET cc_start: 0.9652 (ttp) cc_final: 0.9368 (ttp) REVERT: l 624 ASP cc_start: 0.8153 (OUTLIER) cc_final: 0.7846 (t70) REVERT: l 637 LYS cc_start: 0.9469 (mtpt) cc_final: 0.9246 (mttm) REVERT: m 435 ARG cc_start: 0.6324 (ttp-170) cc_final: 0.5795 (mtp180) REVERT: m 468 LEU cc_start: 0.8550 (OUTLIER) cc_final: 0.8253 (mp) REVERT: m 482 LYS cc_start: 0.9241 (OUTLIER) cc_final: 0.7371 (tmtm) REVERT: m 499 MET cc_start: 0.6111 (mtt) cc_final: 0.5769 (mmt) REVERT: m 552 LYS cc_start: 0.7444 (OUTLIER) cc_final: 0.7071 (mtpp) REVERT: m 574 LYS cc_start: 0.9364 (OUTLIER) cc_final: 0.9005 (ttpt) REVERT: m 587 ILE cc_start: 0.9094 (OUTLIER) cc_final: 0.8866 (tt) REVERT: m 604 LYS cc_start: 0.7622 (mttm) cc_final: 0.7268 (mmtm) REVERT: m 611 MET cc_start: 0.9575 (OUTLIER) cc_final: 0.9175 (mmm) REVERT: m 624 ASP cc_start: 0.7951 (OUTLIER) cc_final: 0.7723 (t70) REVERT: m 637 LYS cc_start: 0.9441 (mtpt) cc_final: 0.9110 (mttp) REVERT: m 645 MET cc_start: 0.9479 (mtm) cc_final: 0.9270 (mtm) REVERT: n 434 GLN cc_start: 0.8997 (tt0) cc_final: 0.8796 (mm-40) REVERT: n 435 ARG cc_start: 0.6532 (ttp-170) cc_final: 0.5834 (mtp180) REVERT: n 436 LEU cc_start: 0.8598 (mt) cc_final: 0.8371 (mt) REVERT: n 467 ILE cc_start: 0.8397 (OUTLIER) cc_final: 0.7980 (mt) REVERT: n 468 LEU cc_start: 0.8418 (OUTLIER) cc_final: 0.7747 (mt) REVERT: n 482 LYS cc_start: 0.9262 (OUTLIER) cc_final: 0.9034 (tptp) REVERT: n 499 MET cc_start: 0.6196 (mtt) cc_final: 0.5715 (mmt) REVERT: n 504 ARG cc_start: 0.8245 (ttt180) cc_final: 0.8030 (ttt180) REVERT: n 523 THR cc_start: 0.8165 (OUTLIER) cc_final: 0.6961 (t) REVERT: n 552 LYS cc_start: 0.7366 (OUTLIER) cc_final: 0.7085 (mtpp) REVERT: n 574 LYS cc_start: 0.9288 (OUTLIER) cc_final: 0.8989 (tttt) REVERT: n 580 ILE cc_start: 0.8413 (OUTLIER) cc_final: 0.8203 (pt) REVERT: n 604 LYS cc_start: 0.7549 (mttm) cc_final: 0.7325 (mmtm) REVERT: n 612 MET cc_start: 0.9595 (ttp) cc_final: 0.9256 (ttp) REVERT: n 624 ASP cc_start: 0.8219 (OUTLIER) cc_final: 0.7920 (t70) REVERT: n 637 LYS cc_start: 0.9384 (mtpt) cc_final: 0.9109 (mttt) REVERT: o 435 ARG cc_start: 0.6325 (ttp-170) cc_final: 0.5796 (mtp180) REVERT: o 468 LEU cc_start: 0.8553 (OUTLIER) cc_final: 0.8256 (mp) REVERT: o 482 LYS cc_start: 0.9242 (OUTLIER) cc_final: 0.7370 (tmtm) REVERT: o 499 MET cc_start: 0.6108 (mtt) cc_final: 0.5771 (mmt) REVERT: o 552 LYS cc_start: 0.7446 (OUTLIER) cc_final: 0.7072 (mtpp) REVERT: o 574 LYS cc_start: 0.9363 (OUTLIER) cc_final: 0.9006 (ttpt) REVERT: o 587 ILE cc_start: 0.9092 (OUTLIER) cc_final: 0.8865 (tt) REVERT: o 604 LYS cc_start: 0.7622 (mttm) cc_final: 0.7269 (mmtm) REVERT: o 611 MET cc_start: 0.9575 (OUTLIER) cc_final: 0.9176 (mmm) REVERT: o 624 ASP cc_start: 0.7951 (OUTLIER) cc_final: 0.7726 (t70) REVERT: o 637 LYS cc_start: 0.9441 (mtpt) cc_final: 0.9110 (mttp) REVERT: o 645 MET cc_start: 0.9479 (mtm) cc_final: 0.9271 (mtm) REVERT: p 434 GLN cc_start: 0.8997 (tt0) cc_final: 0.8797 (mm-40) REVERT: p 435 ARG cc_start: 0.6534 (ttp-170) cc_final: 0.5835 (mtp180) REVERT: p 436 LEU cc_start: 0.8598 (mt) cc_final: 0.8371 (mt) REVERT: p 467 ILE cc_start: 0.8397 (OUTLIER) cc_final: 0.8015 (mt) REVERT: p 468 LEU cc_start: 0.8416 (OUTLIER) cc_final: 0.7771 (mt) REVERT: p 482 LYS cc_start: 0.9261 (OUTLIER) cc_final: 0.9034 (tptp) REVERT: p 499 MET cc_start: 0.6199 (mtt) cc_final: 0.5718 (mmt) REVERT: p 504 ARG cc_start: 0.8245 (ttt180) cc_final: 0.8031 (ttt180) REVERT: p 523 THR cc_start: 0.8162 (OUTLIER) cc_final: 0.6959 (t) REVERT: p 552 LYS cc_start: 0.7364 (OUTLIER) cc_final: 0.7085 (mtpp) REVERT: p 574 LYS cc_start: 0.9289 (OUTLIER) cc_final: 0.8990 (tttt) REVERT: p 580 ILE cc_start: 0.8415 (OUTLIER) cc_final: 0.8206 (pt) REVERT: p 604 LYS cc_start: 0.7548 (mttm) cc_final: 0.7324 (mmtm) REVERT: p 612 MET cc_start: 0.9595 (ttp) cc_final: 0.9255 (ttp) REVERT: p 624 ASP cc_start: 0.8222 (OUTLIER) cc_final: 0.7922 (t70) REVERT: p 637 LYS cc_start: 0.9383 (mtpt) cc_final: 0.9108 (mttt) REVERT: q 434 GLN cc_start: 0.9068 (tt0) cc_final: 0.8818 (mm-40) REVERT: q 466 LYS cc_start: 0.8610 (tptt) cc_final: 0.8305 (mtpp) REVERT: q 482 LYS cc_start: 0.9252 (OUTLIER) cc_final: 0.9009 (tptt) REVERT: q 504 ARG cc_start: 0.8249 (ttt180) cc_final: 0.7663 (ttm-80) REVERT: q 544 LEU cc_start: 0.8394 (OUTLIER) cc_final: 0.8178 (mt) REVERT: q 554 GLN cc_start: 0.7025 (mm110) cc_final: 0.6754 (mm-40) REVERT: q 574 LYS cc_start: 0.9382 (OUTLIER) cc_final: 0.9064 (ttmt) REVERT: q 580 ILE cc_start: 0.8585 (OUTLIER) cc_final: 0.8357 (pt) REVERT: q 588 LEU cc_start: 0.9323 (OUTLIER) cc_final: 0.8892 (tp) REVERT: q 612 MET cc_start: 0.9625 (ttp) cc_final: 0.9261 (ttp) REVERT: q 621 ARG cc_start: 0.8567 (OUTLIER) cc_final: 0.8303 (mtm180) REVERT: q 624 ASP cc_start: 0.8216 (OUTLIER) cc_final: 0.7915 (t70) REVERT: r 434 GLN cc_start: 0.9066 (tt0) cc_final: 0.8795 (mm-40) REVERT: r 435 ARG cc_start: 0.6648 (ttp-170) cc_final: 0.6441 (ttp-170) REVERT: r 462 LYS cc_start: 0.8763 (mtpt) cc_final: 0.8561 (ttpt) REVERT: r 466 LYS cc_start: 0.8650 (tptt) cc_final: 0.8359 (mtpp) REVERT: r 499 MET cc_start: 0.5928 (mtt) cc_final: 0.5571 (mmt) REVERT: r 504 ARG cc_start: 0.7941 (ttt180) cc_final: 0.7727 (ttt180) REVERT: r 523 THR cc_start: 0.8126 (OUTLIER) cc_final: 0.6994 (t) REVERT: r 604 LYS cc_start: 0.7654 (mttm) cc_final: 0.7408 (mmtm) REVERT: r 612 MET cc_start: 0.9618 (ttp) cc_final: 0.9394 (ttp) REVERT: r 616 LEU cc_start: 0.9305 (OUTLIER) cc_final: 0.8947 (tp) REVERT: r 624 ASP cc_start: 0.8219 (OUTLIER) cc_final: 0.7945 (t70) REVERT: r 637 LYS cc_start: 0.9402 (mtpt) cc_final: 0.9198 (mttt) REVERT: s 434 GLN cc_start: 0.8971 (tt0) cc_final: 0.8755 (mm-40) REVERT: s 435 ARG cc_start: 0.6296 (ttp-170) cc_final: 0.5879 (ttt90) REVERT: s 462 LYS cc_start: 0.8712 (mtpt) cc_final: 0.8461 (ttpt) REVERT: s 466 LYS cc_start: 0.8585 (tptt) cc_final: 0.8374 (ttmm) REVERT: s 468 LEU cc_start: 0.8370 (OUTLIER) cc_final: 0.8059 (mp) REVERT: s 482 LYS cc_start: 0.9240 (OUTLIER) cc_final: 0.8997 (tptp) REVERT: s 504 ARG cc_start: 0.8178 (ttt180) cc_final: 0.7499 (ttm-80) REVERT: s 531 ILE cc_start: 0.8712 (mt) cc_final: 0.8480 (mt) REVERT: s 547 LYS cc_start: 0.7318 (ttmm) cc_final: 0.6435 (mttp) REVERT: s 574 LYS cc_start: 0.9343 (OUTLIER) cc_final: 0.8953 (tttt) REVERT: s 580 ILE cc_start: 0.8498 (OUTLIER) cc_final: 0.8157 (pt) REVERT: s 612 MET cc_start: 0.9651 (ttp) cc_final: 0.9368 (ttp) REVERT: s 624 ASP cc_start: 0.8153 (OUTLIER) cc_final: 0.7846 (t70) REVERT: s 637 LYS cc_start: 0.9469 (mtpt) cc_final: 0.9247 (mttm) REVERT: t 434 GLN cc_start: 0.8972 (tt0) cc_final: 0.8754 (mm-40) REVERT: t 435 ARG cc_start: 0.6296 (ttp-170) cc_final: 0.5879 (ttt90) REVERT: t 462 LYS cc_start: 0.8713 (mtpt) cc_final: 0.8462 (ttpt) REVERT: t 466 LYS cc_start: 0.8585 (tptt) cc_final: 0.8375 (ttmm) REVERT: t 468 LEU cc_start: 0.8370 (OUTLIER) cc_final: 0.8060 (mp) REVERT: t 482 LYS cc_start: 0.9240 (OUTLIER) cc_final: 0.8997 (tptp) REVERT: t 504 ARG cc_start: 0.8177 (ttt180) cc_final: 0.7498 (ttm-80) REVERT: t 531 ILE cc_start: 0.8711 (mt) cc_final: 0.8480 (mt) REVERT: t 547 LYS cc_start: 0.7323 (ttmm) cc_final: 0.6440 (mttp) REVERT: t 574 LYS cc_start: 0.9344 (OUTLIER) cc_final: 0.8953 (tttt) REVERT: t 580 ILE cc_start: 0.8498 (OUTLIER) cc_final: 0.8158 (pt) REVERT: t 612 MET cc_start: 0.9652 (ttp) cc_final: 0.9368 (ttp) REVERT: t 624 ASP cc_start: 0.8153 (OUTLIER) cc_final: 0.7846 (t70) REVERT: t 637 LYS cc_start: 0.9469 (mtpt) cc_final: 0.9246 (mttm) REVERT: u 435 ARG cc_start: 0.6324 (ttp-170) cc_final: 0.5793 (mtp180) REVERT: u 468 LEU cc_start: 0.8550 (OUTLIER) cc_final: 0.8253 (mp) REVERT: u 482 LYS cc_start: 0.9241 (OUTLIER) cc_final: 0.7371 (tmtm) REVERT: u 499 MET cc_start: 0.6111 (mtt) cc_final: 0.5769 (mmt) REVERT: u 552 LYS cc_start: 0.7444 (OUTLIER) cc_final: 0.7072 (mtpp) REVERT: u 574 LYS cc_start: 0.9364 (OUTLIER) cc_final: 0.9005 (ttpt) REVERT: u 587 ILE cc_start: 0.9094 (OUTLIER) cc_final: 0.8866 (tt) REVERT: u 604 LYS cc_start: 0.7622 (mttm) cc_final: 0.7268 (mmtm) REVERT: u 611 MET cc_start: 0.9575 (OUTLIER) cc_final: 0.9174 (mmm) REVERT: u 624 ASP cc_start: 0.7951 (OUTLIER) cc_final: 0.7722 (t70) REVERT: u 637 LYS cc_start: 0.9441 (mtpt) cc_final: 0.9110 (mttp) REVERT: u 645 MET cc_start: 0.9479 (mtm) cc_final: 0.9270 (mtm) REVERT: v 434 GLN cc_start: 0.8997 (tt0) cc_final: 0.8796 (mm-40) REVERT: v 435 ARG cc_start: 0.6532 (ttp-170) cc_final: 0.5834 (mtp180) REVERT: v 436 LEU cc_start: 0.8598 (mt) cc_final: 0.8371 (mt) REVERT: v 467 ILE cc_start: 0.8397 (OUTLIER) cc_final: 0.7980 (mt) REVERT: v 468 LEU cc_start: 0.8418 (OUTLIER) cc_final: 0.7747 (mt) REVERT: v 482 LYS cc_start: 0.9262 (OUTLIER) cc_final: 0.9035 (tptp) REVERT: v 499 MET cc_start: 0.6196 (mtt) cc_final: 0.5715 (mmt) REVERT: v 504 ARG cc_start: 0.8245 (ttt180) cc_final: 0.8030 (ttt180) REVERT: v 523 THR cc_start: 0.8165 (OUTLIER) cc_final: 0.6961 (t) REVERT: v 552 LYS cc_start: 0.7366 (OUTLIER) cc_final: 0.7084 (mtpp) REVERT: v 574 LYS cc_start: 0.9288 (OUTLIER) cc_final: 0.8989 (tttt) REVERT: v 580 ILE cc_start: 0.8413 (OUTLIER) cc_final: 0.8203 (pt) REVERT: v 604 LYS cc_start: 0.7549 (mttm) cc_final: 0.7325 (mmtm) REVERT: v 612 MET cc_start: 0.9595 (ttp) cc_final: 0.9256 (ttp) REVERT: v 624 ASP cc_start: 0.8219 (OUTLIER) cc_final: 0.7920 (t70) REVERT: v 637 LYS cc_start: 0.9384 (mtpt) cc_final: 0.9109 (mttt) REVERT: w 434 GLN cc_start: 0.9067 (tt0) cc_final: 0.8819 (mm-40) REVERT: w 466 LYS cc_start: 0.8610 (tptt) cc_final: 0.8304 (mtpp) REVERT: w 482 LYS cc_start: 0.9253 (OUTLIER) cc_final: 0.9010 (tptt) REVERT: w 504 ARG cc_start: 0.8248 (ttt180) cc_final: 0.7692 (ttm-80) REVERT: w 544 LEU cc_start: 0.8396 (OUTLIER) cc_final: 0.8180 (mt) REVERT: w 554 GLN cc_start: 0.7026 (mm110) cc_final: 0.6754 (mm-40) REVERT: w 574 LYS cc_start: 0.9382 (OUTLIER) cc_final: 0.9064 (ttmt) REVERT: w 580 ILE cc_start: 0.8586 (OUTLIER) cc_final: 0.8357 (pt) REVERT: w 588 LEU cc_start: 0.9323 (OUTLIER) cc_final: 0.8893 (tp) REVERT: w 612 MET cc_start: 0.9624 (ttp) cc_final: 0.9260 (ttp) REVERT: w 621 ARG cc_start: 0.8567 (OUTLIER) cc_final: 0.8302 (mtm180) REVERT: w 624 ASP cc_start: 0.8216 (OUTLIER) cc_final: 0.7915 (t70) REVERT: x 434 GLN cc_start: 0.9065 (tt0) cc_final: 0.8795 (mm-40) REVERT: x 435 ARG cc_start: 0.6647 (ttp-170) cc_final: 0.6439 (ttp-170) REVERT: x 462 LYS cc_start: 0.8762 (mtpt) cc_final: 0.8561 (ttpt) REVERT: x 466 LYS cc_start: 0.8650 (tptt) cc_final: 0.8359 (mtpp) REVERT: x 499 MET cc_start: 0.5929 (mtt) cc_final: 0.5571 (mmt) REVERT: x 504 ARG cc_start: 0.7940 (ttt180) cc_final: 0.7727 (ttt180) REVERT: x 523 THR cc_start: 0.8125 (OUTLIER) cc_final: 0.6994 (t) REVERT: x 604 LYS cc_start: 0.7654 (mttm) cc_final: 0.7408 (mmtm) REVERT: x 612 MET cc_start: 0.9617 (ttp) cc_final: 0.9394 (ttp) REVERT: x 616 LEU cc_start: 0.9305 (OUTLIER) cc_final: 0.8946 (tp) REVERT: x 624 ASP cc_start: 0.8220 (OUTLIER) cc_final: 0.7947 (t70) REVERT: x 637 LYS cc_start: 0.9401 (mtpt) cc_final: 0.9198 (mttt) outliers start: 2112 outliers final: 917 residues processed: 4698 average time/residue: 0.9373 time to fit residues: 7477.5394 Evaluate side-chains 3865 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1273 poor density : 2592 time to evaluate : 8.946 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 448 LEU Chi-restraints excluded: chain 0 residue 476 VAL Chi-restraints excluded: chain 0 residue 503 ILE Chi-restraints excluded: chain 0 residue 506 ASN Chi-restraints excluded: chain 0 residue 521 LEU Chi-restraints excluded: chain 0 residue 523 THR Chi-restraints excluded: chain 0 residue 534 VAL Chi-restraints excluded: chain 0 residue 536 THR Chi-restraints excluded: chain 0 residue 570 MET Chi-restraints excluded: chain 0 residue 574 LYS Chi-restraints excluded: chain 0 residue 579 ILE Chi-restraints excluded: chain 0 residue 581 ASN Chi-restraints excluded: chain 0 residue 588 LEU Chi-restraints excluded: chain 0 residue 610 SER Chi-restraints excluded: chain 0 residue 616 LEU Chi-restraints excluded: chain 0 residue 621 ARG Chi-restraints excluded: chain 0 residue 624 ASP Chi-restraints excluded: chain 0 residue 640 GLU Chi-restraints excluded: chain A residue 448 LEU Chi-restraints excluded: chain A residue 468 LEU Chi-restraints excluded: chain A residue 482 LYS Chi-restraints excluded: chain A residue 503 ILE Chi-restraints excluded: chain A residue 506 ASN Chi-restraints excluded: chain A residue 508 VAL Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 536 THR Chi-restraints excluded: chain A residue 541 VAL Chi-restraints excluded: chain A residue 542 VAL Chi-restraints excluded: chain A residue 570 MET Chi-restraints excluded: chain A residue 574 LYS Chi-restraints excluded: chain A residue 579 ILE Chi-restraints excluded: chain A residue 580 ILE Chi-restraints excluded: chain A residue 581 ASN Chi-restraints excluded: chain A residue 587 ILE Chi-restraints excluded: chain A residue 588 LEU Chi-restraints excluded: chain A residue 615 THR Chi-restraints excluded: chain A residue 624 ASP Chi-restraints excluded: chain A residue 640 GLU Chi-restraints excluded: chain B residue 448 LEU Chi-restraints excluded: chain B residue 467 ILE Chi-restraints excluded: chain B residue 468 LEU Chi-restraints excluded: chain B residue 482 LYS Chi-restraints excluded: chain B residue 503 ILE Chi-restraints excluded: chain B residue 506 ASN Chi-restraints excluded: chain B residue 508 VAL Chi-restraints excluded: chain B residue 521 LEU Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 536 THR Chi-restraints excluded: chain B residue 541 VAL Chi-restraints excluded: chain B residue 542 VAL Chi-restraints excluded: chain B residue 552 LYS Chi-restraints excluded: chain B residue 570 MET Chi-restraints excluded: chain B residue 574 LYS Chi-restraints excluded: chain B residue 579 ILE Chi-restraints excluded: chain B residue 581 ASN Chi-restraints excluded: chain B residue 587 ILE Chi-restraints excluded: chain B residue 588 LEU Chi-restraints excluded: chain B residue 610 SER Chi-restraints excluded: chain B residue 611 MET Chi-restraints excluded: chain B residue 615 THR Chi-restraints excluded: chain B residue 624 ASP Chi-restraints excluded: chain B residue 640 GLU Chi-restraints excluded: chain C residue 467 ILE Chi-restraints excluded: chain C residue 468 LEU Chi-restraints excluded: chain C residue 482 LYS Chi-restraints excluded: chain C residue 503 ILE Chi-restraints excluded: chain C residue 506 ASN Chi-restraints excluded: chain C residue 521 LEU Chi-restraints excluded: chain C residue 523 THR Chi-restraints excluded: chain C residue 534 VAL Chi-restraints excluded: chain C residue 536 THR Chi-restraints excluded: chain C residue 542 VAL Chi-restraints excluded: chain C residue 552 LYS Chi-restraints excluded: chain C residue 570 MET Chi-restraints excluded: chain C residue 574 LYS Chi-restraints excluded: chain C residue 579 ILE Chi-restraints excluded: chain C residue 580 ILE Chi-restraints excluded: chain C residue 581 ASN Chi-restraints excluded: chain C residue 587 ILE Chi-restraints excluded: chain C residue 588 LEU Chi-restraints excluded: chain C residue 610 SER Chi-restraints excluded: chain C residue 624 ASP Chi-restraints excluded: chain C residue 640 GLU Chi-restraints excluded: chain D residue 448 LEU Chi-restraints excluded: chain D residue 467 ILE Chi-restraints excluded: chain D residue 482 LYS Chi-restraints excluded: chain D residue 503 ILE Chi-restraints excluded: chain D residue 506 ASN Chi-restraints excluded: chain D residue 508 VAL Chi-restraints excluded: chain D residue 521 LEU Chi-restraints excluded: chain D residue 534 VAL Chi-restraints excluded: chain D residue 536 THR Chi-restraints excluded: chain D residue 541 VAL Chi-restraints excluded: chain D residue 544 LEU Chi-restraints excluded: chain D residue 570 MET Chi-restraints excluded: chain D residue 574 LYS Chi-restraints excluded: chain D residue 579 ILE Chi-restraints excluded: chain D residue 580 ILE Chi-restraints excluded: chain D residue 581 ASN Chi-restraints excluded: chain D residue 588 LEU Chi-restraints excluded: chain D residue 598 VAL Chi-restraints excluded: chain D residue 610 SER Chi-restraints excluded: chain D residue 621 ARG Chi-restraints excluded: chain D residue 624 ASP Chi-restraints excluded: chain D residue 640 GLU Chi-restraints excluded: chain E residue 448 LEU Chi-restraints excluded: chain E residue 467 ILE Chi-restraints excluded: chain E residue 482 LYS Chi-restraints excluded: chain E residue 503 ILE Chi-restraints excluded: chain E residue 506 ASN Chi-restraints excluded: chain E residue 508 VAL Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain E residue 534 VAL Chi-restraints excluded: chain E residue 536 THR Chi-restraints excluded: chain E residue 541 VAL Chi-restraints excluded: chain E residue 544 LEU Chi-restraints excluded: chain E residue 570 MET Chi-restraints excluded: chain E residue 574 LYS Chi-restraints excluded: chain E residue 579 ILE Chi-restraints excluded: chain E residue 580 ILE Chi-restraints excluded: chain E residue 581 ASN Chi-restraints excluded: chain E residue 588 LEU Chi-restraints excluded: chain E residue 598 VAL Chi-restraints excluded: chain E residue 610 SER Chi-restraints excluded: chain E residue 621 ARG Chi-restraints excluded: chain E residue 624 ASP Chi-restraints excluded: chain E residue 640 GLU Chi-restraints excluded: chain F residue 448 LEU Chi-restraints excluded: chain F residue 476 VAL Chi-restraints excluded: chain F residue 503 ILE Chi-restraints excluded: chain F residue 506 ASN Chi-restraints excluded: chain F residue 521 LEU Chi-restraints excluded: chain F residue 523 THR Chi-restraints excluded: chain F residue 534 VAL Chi-restraints excluded: chain F residue 536 THR Chi-restraints excluded: chain F residue 570 MET Chi-restraints excluded: chain F residue 574 LYS Chi-restraints excluded: chain F residue 579 ILE Chi-restraints excluded: chain F residue 581 ASN Chi-restraints excluded: chain F residue 588 LEU Chi-restraints excluded: chain F residue 610 SER Chi-restraints excluded: chain F residue 616 LEU Chi-restraints excluded: chain F residue 621 ARG Chi-restraints excluded: chain F residue 624 ASP Chi-restraints excluded: chain F residue 640 GLU Chi-restraints excluded: chain G residue 448 LEU Chi-restraints excluded: chain G residue 468 LEU Chi-restraints excluded: chain G residue 482 LYS Chi-restraints excluded: chain G residue 503 ILE Chi-restraints excluded: chain G residue 506 ASN Chi-restraints excluded: chain G residue 508 VAL Chi-restraints excluded: chain G residue 521 LEU Chi-restraints excluded: chain G residue 534 VAL Chi-restraints excluded: chain G residue 536 THR Chi-restraints excluded: chain G residue 541 VAL Chi-restraints excluded: chain G residue 542 VAL Chi-restraints excluded: chain G residue 570 MET Chi-restraints excluded: chain G residue 574 LYS Chi-restraints excluded: chain G residue 579 ILE Chi-restraints excluded: chain G residue 580 ILE Chi-restraints excluded: chain G residue 581 ASN Chi-restraints excluded: chain G residue 587 ILE Chi-restraints excluded: chain G residue 588 LEU Chi-restraints excluded: chain G residue 615 THR Chi-restraints excluded: chain G residue 624 ASP Chi-restraints excluded: chain G residue 640 GLU Chi-restraints excluded: chain H residue 448 LEU Chi-restraints excluded: chain H residue 467 ILE Chi-restraints excluded: chain H residue 468 LEU Chi-restraints excluded: chain H residue 482 LYS Chi-restraints excluded: chain H residue 503 ILE Chi-restraints excluded: chain H residue 506 ASN Chi-restraints excluded: chain H residue 508 VAL Chi-restraints excluded: chain H residue 521 LEU Chi-restraints excluded: chain H residue 534 VAL Chi-restraints excluded: chain H residue 536 THR Chi-restraints excluded: chain H residue 541 VAL Chi-restraints excluded: chain H residue 542 VAL Chi-restraints excluded: chain H residue 552 LYS Chi-restraints excluded: chain H residue 570 MET Chi-restraints excluded: chain H residue 574 LYS Chi-restraints excluded: chain H residue 579 ILE Chi-restraints excluded: chain H residue 581 ASN Chi-restraints excluded: chain H residue 587 ILE Chi-restraints excluded: chain H residue 588 LEU Chi-restraints excluded: chain H residue 610 SER Chi-restraints excluded: chain H residue 611 MET Chi-restraints excluded: chain H residue 615 THR Chi-restraints excluded: chain H residue 624 ASP Chi-restraints excluded: chain H residue 640 GLU Chi-restraints excluded: chain I residue 467 ILE Chi-restraints excluded: chain I residue 468 LEU Chi-restraints excluded: chain I residue 482 LYS Chi-restraints excluded: chain I residue 503 ILE Chi-restraints excluded: chain I residue 506 ASN Chi-restraints excluded: chain I residue 521 LEU Chi-restraints excluded: chain I residue 523 THR Chi-restraints excluded: chain I residue 534 VAL Chi-restraints excluded: chain I residue 536 THR Chi-restraints excluded: chain I residue 542 VAL Chi-restraints excluded: chain I residue 552 LYS Chi-restraints excluded: chain I residue 570 MET Chi-restraints excluded: chain I residue 574 LYS Chi-restraints excluded: chain I residue 579 ILE Chi-restraints excluded: chain I residue 580 ILE Chi-restraints excluded: chain I residue 581 ASN Chi-restraints excluded: chain I residue 587 ILE Chi-restraints excluded: chain I residue 588 LEU Chi-restraints excluded: chain I residue 610 SER Chi-restraints excluded: chain I residue 624 ASP Chi-restraints excluded: chain I residue 640 GLU Chi-restraints excluded: chain J residue 448 LEU Chi-restraints excluded: chain J residue 467 ILE Chi-restraints excluded: chain J residue 468 LEU Chi-restraints excluded: chain J residue 482 LYS Chi-restraints excluded: chain J residue 503 ILE Chi-restraints excluded: chain J residue 506 ASN Chi-restraints excluded: chain J residue 508 VAL Chi-restraints excluded: chain J residue 521 LEU Chi-restraints excluded: chain J residue 534 VAL Chi-restraints excluded: chain J residue 536 THR Chi-restraints excluded: chain J residue 541 VAL Chi-restraints excluded: chain J residue 542 VAL Chi-restraints excluded: chain J residue 552 LYS Chi-restraints excluded: chain J residue 570 MET Chi-restraints excluded: chain J residue 574 LYS Chi-restraints excluded: chain J residue 579 ILE Chi-restraints excluded: chain J residue 581 ASN Chi-restraints excluded: chain J residue 587 ILE Chi-restraints excluded: chain J residue 588 LEU Chi-restraints excluded: chain J residue 610 SER Chi-restraints excluded: chain J residue 611 MET Chi-restraints excluded: chain J residue 615 THR Chi-restraints excluded: chain J residue 624 ASP Chi-restraints excluded: chain J residue 640 GLU Chi-restraints excluded: chain K residue 467 ILE Chi-restraints excluded: chain K residue 468 LEU Chi-restraints excluded: chain K residue 482 LYS Chi-restraints excluded: chain K residue 503 ILE Chi-restraints excluded: chain K residue 506 ASN Chi-restraints excluded: chain K residue 521 LEU Chi-restraints excluded: chain K residue 523 THR Chi-restraints excluded: chain K residue 534 VAL Chi-restraints excluded: chain K residue 536 THR Chi-restraints excluded: chain K residue 542 VAL Chi-restraints excluded: chain K residue 552 LYS Chi-restraints excluded: chain K residue 570 MET Chi-restraints excluded: chain K residue 574 LYS Chi-restraints excluded: chain K residue 579 ILE Chi-restraints excluded: chain K residue 580 ILE Chi-restraints excluded: chain K residue 581 ASN Chi-restraints excluded: chain K residue 587 ILE Chi-restraints excluded: chain K residue 588 LEU Chi-restraints excluded: chain K residue 610 SER Chi-restraints excluded: chain K residue 624 ASP Chi-restraints excluded: chain K residue 640 GLU Chi-restraints excluded: chain L residue 448 LEU Chi-restraints excluded: chain L residue 467 ILE Chi-restraints excluded: chain L residue 482 LYS Chi-restraints excluded: chain L residue 503 ILE Chi-restraints excluded: chain L residue 506 ASN Chi-restraints excluded: chain L residue 508 VAL Chi-restraints excluded: chain L residue 521 LEU Chi-restraints excluded: chain L residue 534 VAL Chi-restraints excluded: chain L residue 536 THR Chi-restraints excluded: chain L residue 541 VAL Chi-restraints excluded: chain L residue 544 LEU Chi-restraints excluded: chain L residue 570 MET Chi-restraints excluded: chain L residue 574 LYS Chi-restraints excluded: chain L residue 579 ILE Chi-restraints excluded: chain L residue 580 ILE Chi-restraints excluded: chain L residue 581 ASN Chi-restraints excluded: chain L residue 588 LEU Chi-restraints excluded: chain L residue 598 VAL Chi-restraints excluded: chain L residue 610 SER Chi-restraints excluded: chain L residue 621 ARG Chi-restraints excluded: chain L residue 624 ASP Chi-restraints excluded: chain L residue 640 GLU Chi-restraints excluded: chain M residue 448 LEU Chi-restraints excluded: chain M residue 476 VAL Chi-restraints excluded: chain M residue 503 ILE Chi-restraints excluded: chain M residue 506 ASN Chi-restraints excluded: chain M residue 521 LEU Chi-restraints excluded: chain M residue 523 THR Chi-restraints excluded: chain M residue 534 VAL Chi-restraints excluded: chain M residue 536 THR Chi-restraints excluded: chain M residue 570 MET Chi-restraints excluded: chain M residue 574 LYS Chi-restraints excluded: chain M residue 579 ILE Chi-restraints excluded: chain M residue 581 ASN Chi-restraints excluded: chain M residue 588 LEU Chi-restraints excluded: chain M residue 610 SER Chi-restraints excluded: chain M residue 616 LEU Chi-restraints excluded: chain M residue 621 ARG Chi-restraints excluded: chain M residue 624 ASP Chi-restraints excluded: chain M residue 640 GLU Chi-restraints excluded: chain N residue 448 LEU Chi-restraints excluded: chain N residue 468 LEU Chi-restraints excluded: chain N residue 482 LYS Chi-restraints excluded: chain N residue 503 ILE Chi-restraints excluded: chain N residue 506 ASN Chi-restraints excluded: chain N residue 508 VAL Chi-restraints excluded: chain N residue 521 LEU Chi-restraints excluded: chain N residue 534 VAL Chi-restraints excluded: chain N residue 536 THR Chi-restraints excluded: chain N residue 541 VAL Chi-restraints excluded: chain N residue 542 VAL Chi-restraints excluded: chain N residue 570 MET Chi-restraints excluded: chain N residue 574 LYS Chi-restraints excluded: chain N residue 579 ILE Chi-restraints excluded: chain N residue 580 ILE Chi-restraints excluded: chain N residue 581 ASN Chi-restraints excluded: chain N residue 587 ILE Chi-restraints excluded: chain N residue 588 LEU Chi-restraints excluded: chain N residue 615 THR Chi-restraints excluded: chain N residue 624 ASP Chi-restraints excluded: chain N residue 640 GLU Chi-restraints excluded: chain O residue 448 LEU Chi-restraints excluded: chain O residue 468 LEU Chi-restraints excluded: chain O residue 482 LYS Chi-restraints excluded: chain O residue 503 ILE Chi-restraints excluded: chain O residue 506 ASN Chi-restraints excluded: chain O residue 508 VAL Chi-restraints excluded: chain O residue 521 LEU Chi-restraints excluded: chain O residue 534 VAL Chi-restraints excluded: chain O residue 536 THR Chi-restraints excluded: chain O residue 541 VAL Chi-restraints excluded: chain O residue 542 VAL Chi-restraints excluded: chain O residue 570 MET Chi-restraints excluded: chain O residue 574 LYS Chi-restraints excluded: chain O residue 579 ILE Chi-restraints excluded: chain O residue 580 ILE Chi-restraints excluded: chain O residue 581 ASN Chi-restraints excluded: chain O residue 587 ILE Chi-restraints excluded: chain O residue 588 LEU Chi-restraints excluded: chain O residue 615 THR Chi-restraints excluded: chain O residue 624 ASP Chi-restraints excluded: chain O residue 640 GLU Chi-restraints excluded: chain P residue 448 LEU Chi-restraints excluded: chain P residue 467 ILE Chi-restraints excluded: chain P residue 468 LEU Chi-restraints excluded: chain P residue 482 LYS Chi-restraints excluded: chain P residue 503 ILE Chi-restraints excluded: chain P residue 506 ASN Chi-restraints excluded: chain P residue 508 VAL Chi-restraints excluded: chain P residue 521 LEU Chi-restraints excluded: chain P residue 534 VAL Chi-restraints excluded: chain P residue 536 THR Chi-restraints excluded: chain P residue 541 VAL Chi-restraints excluded: chain P residue 542 VAL Chi-restraints excluded: chain P residue 552 LYS Chi-restraints excluded: chain P residue 570 MET Chi-restraints excluded: chain P residue 574 LYS Chi-restraints excluded: chain P residue 579 ILE Chi-restraints excluded: chain P residue 581 ASN Chi-restraints excluded: chain P residue 587 ILE Chi-restraints excluded: chain P residue 588 LEU Chi-restraints excluded: chain P residue 610 SER Chi-restraints excluded: chain P residue 611 MET Chi-restraints excluded: chain P residue 615 THR Chi-restraints excluded: chain P residue 624 ASP Chi-restraints excluded: chain P residue 640 GLU Chi-restraints excluded: chain Q residue 467 ILE Chi-restraints excluded: chain Q residue 468 LEU Chi-restraints excluded: chain Q residue 482 LYS Chi-restraints excluded: chain Q residue 503 ILE Chi-restraints excluded: chain Q residue 506 ASN Chi-restraints excluded: chain Q residue 521 LEU Chi-restraints excluded: chain Q residue 523 THR Chi-restraints excluded: chain Q residue 534 VAL Chi-restraints excluded: chain Q residue 536 THR Chi-restraints excluded: chain Q residue 542 VAL Chi-restraints excluded: chain Q residue 552 LYS Chi-restraints excluded: chain Q residue 570 MET Chi-restraints excluded: chain Q residue 574 LYS Chi-restraints excluded: chain Q residue 579 ILE Chi-restraints excluded: chain Q residue 580 ILE Chi-restraints excluded: chain Q residue 581 ASN Chi-restraints excluded: chain Q residue 587 ILE Chi-restraints excluded: chain Q residue 588 LEU Chi-restraints excluded: chain Q residue 610 SER Chi-restraints excluded: chain Q residue 624 ASP Chi-restraints excluded: chain Q residue 640 GLU Chi-restraints excluded: chain R residue 448 LEU Chi-restraints excluded: chain R residue 467 ILE Chi-restraints excluded: chain R residue 482 LYS Chi-restraints excluded: chain R residue 503 ILE Chi-restraints excluded: chain R residue 506 ASN Chi-restraints excluded: chain R residue 508 VAL Chi-restraints excluded: chain R residue 521 LEU Chi-restraints excluded: chain R residue 534 VAL Chi-restraints excluded: chain R residue 536 THR Chi-restraints excluded: chain R residue 541 VAL Chi-restraints excluded: chain R residue 544 LEU Chi-restraints excluded: chain R residue 570 MET Chi-restraints excluded: chain R residue 574 LYS Chi-restraints excluded: chain R residue 579 ILE Chi-restraints excluded: chain R residue 580 ILE Chi-restraints excluded: chain R residue 581 ASN Chi-restraints excluded: chain R residue 588 LEU Chi-restraints excluded: chain R residue 598 VAL Chi-restraints excluded: chain R residue 610 SER Chi-restraints excluded: chain R residue 621 ARG Chi-restraints excluded: chain R residue 624 ASP Chi-restraints excluded: chain R residue 640 GLU Chi-restraints excluded: chain S residue 448 LEU Chi-restraints excluded: chain S residue 476 VAL Chi-restraints excluded: chain S residue 503 ILE Chi-restraints excluded: chain S residue 506 ASN Chi-restraints excluded: chain S residue 521 LEU Chi-restraints excluded: chain S residue 523 THR Chi-restraints excluded: chain S residue 534 VAL Chi-restraints excluded: chain S residue 536 THR Chi-restraints excluded: chain S residue 570 MET Chi-restraints excluded: chain S residue 574 LYS Chi-restraints excluded: chain S residue 579 ILE Chi-restraints excluded: chain S residue 581 ASN Chi-restraints excluded: chain S residue 588 LEU Chi-restraints excluded: chain S residue 610 SER Chi-restraints excluded: chain S residue 616 LEU Chi-restraints excluded: chain S residue 621 ARG Chi-restraints excluded: chain S residue 624 ASP Chi-restraints excluded: chain S residue 640 GLU Chi-restraints excluded: chain T residue 448 LEU Chi-restraints excluded: chain T residue 476 VAL Chi-restraints excluded: chain T residue 503 ILE Chi-restraints excluded: chain T residue 506 ASN Chi-restraints excluded: chain T residue 521 LEU Chi-restraints excluded: chain T residue 523 THR Chi-restraints excluded: chain T residue 534 VAL Chi-restraints excluded: chain T residue 536 THR Chi-restraints excluded: chain T residue 570 MET Chi-restraints excluded: chain T residue 574 LYS Chi-restraints excluded: chain T residue 579 ILE Chi-restraints excluded: chain T residue 581 ASN Chi-restraints excluded: chain T residue 588 LEU Chi-restraints excluded: chain T residue 610 SER Chi-restraints excluded: chain T residue 616 LEU Chi-restraints excluded: chain T residue 621 ARG Chi-restraints excluded: chain T residue 624 ASP Chi-restraints excluded: chain T residue 640 GLU Chi-restraints excluded: chain U residue 448 LEU Chi-restraints excluded: chain U residue 468 LEU Chi-restraints excluded: chain U residue 482 LYS Chi-restraints excluded: chain U residue 503 ILE Chi-restraints excluded: chain U residue 506 ASN Chi-restraints excluded: chain U residue 508 VAL Chi-restraints excluded: chain U residue 521 LEU Chi-restraints excluded: chain U residue 534 VAL Chi-restraints excluded: chain U residue 536 THR Chi-restraints excluded: chain U residue 541 VAL Chi-restraints excluded: chain U residue 542 VAL Chi-restraints excluded: chain U residue 570 MET Chi-restraints excluded: chain U residue 574 LYS Chi-restraints excluded: chain U residue 579 ILE Chi-restraints excluded: chain U residue 580 ILE Chi-restraints excluded: chain U residue 581 ASN Chi-restraints excluded: chain U residue 587 ILE Chi-restraints excluded: chain U residue 588 LEU Chi-restraints excluded: chain U residue 615 THR Chi-restraints excluded: chain U residue 624 ASP Chi-restraints excluded: chain U residue 640 GLU Chi-restraints excluded: chain V residue 448 LEU Chi-restraints excluded: chain V residue 467 ILE Chi-restraints excluded: chain V residue 468 LEU Chi-restraints excluded: chain V residue 482 LYS Chi-restraints excluded: chain V residue 503 ILE Chi-restraints excluded: chain V residue 506 ASN Chi-restraints excluded: chain V residue 508 VAL Chi-restraints excluded: chain V residue 521 LEU Chi-restraints excluded: chain V residue 534 VAL Chi-restraints excluded: chain V residue 536 THR Chi-restraints excluded: chain V residue 541 VAL Chi-restraints excluded: chain V residue 542 VAL Chi-restraints excluded: chain V residue 552 LYS Chi-restraints excluded: chain V residue 570 MET Chi-restraints excluded: chain V residue 574 LYS Chi-restraints excluded: chain V residue 579 ILE Chi-restraints excluded: chain V residue 581 ASN Chi-restraints excluded: chain V residue 587 ILE Chi-restraints excluded: chain V residue 588 LEU Chi-restraints excluded: chain V residue 610 SER Chi-restraints excluded: chain V residue 611 MET Chi-restraints excluded: chain V residue 615 THR Chi-restraints excluded: chain V residue 621 ARG Chi-restraints excluded: chain V residue 624 ASP Chi-restraints excluded: chain V residue 640 GLU Chi-restraints excluded: chain W residue 467 ILE Chi-restraints excluded: chain W residue 468 LEU Chi-restraints excluded: chain W residue 482 LYS Chi-restraints excluded: chain W residue 503 ILE Chi-restraints excluded: chain W residue 506 ASN Chi-restraints excluded: chain W residue 521 LEU Chi-restraints excluded: chain W residue 523 THR Chi-restraints excluded: chain W residue 534 VAL Chi-restraints excluded: chain W residue 536 THR Chi-restraints excluded: chain W residue 542 VAL Chi-restraints excluded: chain W residue 552 LYS Chi-restraints excluded: chain W residue 570 MET Chi-restraints excluded: chain W residue 574 LYS Chi-restraints excluded: chain W residue 579 ILE Chi-restraints excluded: chain W residue 580 ILE Chi-restraints excluded: chain W residue 581 ASN Chi-restraints excluded: chain W residue 587 ILE Chi-restraints excluded: chain W residue 588 LEU Chi-restraints excluded: chain W residue 610 SER Chi-restraints excluded: chain W residue 624 ASP Chi-restraints excluded: chain W residue 640 GLU Chi-restraints excluded: chain X residue 448 LEU Chi-restraints excluded: chain X residue 467 ILE Chi-restraints excluded: chain X residue 482 LYS Chi-restraints excluded: chain X residue 503 ILE Chi-restraints excluded: chain X residue 506 ASN Chi-restraints excluded: chain X residue 508 VAL Chi-restraints excluded: chain X residue 521 LEU Chi-restraints excluded: chain X residue 534 VAL Chi-restraints excluded: chain X residue 536 THR Chi-restraints excluded: chain X residue 541 VAL Chi-restraints excluded: chain X residue 544 LEU Chi-restraints excluded: chain X residue 570 MET Chi-restraints excluded: chain X residue 574 LYS Chi-restraints excluded: chain X residue 579 ILE Chi-restraints excluded: chain X residue 580 ILE Chi-restraints excluded: chain X residue 581 ASN Chi-restraints excluded: chain X residue 588 LEU Chi-restraints excluded: chain X residue 598 VAL Chi-restraints excluded: chain X residue 610 SER Chi-restraints excluded: chain X residue 621 ARG Chi-restraints excluded: chain X residue 624 ASP Chi-restraints excluded: chain X residue 640 GLU Chi-restraints excluded: chain Y residue 448 LEU Chi-restraints excluded: chain Y residue 467 ILE Chi-restraints excluded: chain Y residue 482 LYS Chi-restraints excluded: chain Y residue 503 ILE Chi-restraints excluded: chain Y residue 506 ASN Chi-restraints excluded: chain Y residue 508 VAL Chi-restraints excluded: chain Y residue 521 LEU Chi-restraints excluded: chain Y residue 534 VAL Chi-restraints excluded: chain Y residue 536 THR Chi-restraints excluded: chain Y residue 541 VAL Chi-restraints excluded: chain Y residue 544 LEU Chi-restraints excluded: chain Y residue 570 MET Chi-restraints excluded: chain Y residue 574 LYS Chi-restraints excluded: chain Y residue 579 ILE Chi-restraints excluded: chain Y residue 580 ILE Chi-restraints excluded: chain Y residue 581 ASN Chi-restraints excluded: chain Y residue 588 LEU Chi-restraints excluded: chain Y residue 598 VAL Chi-restraints excluded: chain Y residue 610 SER Chi-restraints excluded: chain Y residue 621 ARG Chi-restraints excluded: chain Y residue 624 ASP Chi-restraints excluded: chain Y residue 640 GLU Chi-restraints excluded: chain Z residue 448 LEU Chi-restraints excluded: chain Z residue 476 VAL Chi-restraints excluded: chain Z residue 503 ILE Chi-restraints excluded: chain Z residue 506 ASN Chi-restraints excluded: chain Z residue 521 LEU Chi-restraints excluded: chain Z residue 523 THR Chi-restraints excluded: chain Z residue 534 VAL Chi-restraints excluded: chain Z residue 536 THR Chi-restraints excluded: chain Z residue 570 MET Chi-restraints excluded: chain Z residue 574 LYS Chi-restraints excluded: chain Z residue 579 ILE Chi-restraints excluded: chain Z residue 581 ASN Chi-restraints excluded: chain Z residue 588 LEU Chi-restraints excluded: chain Z residue 610 SER Chi-restraints excluded: chain Z residue 616 LEU Chi-restraints excluded: chain Z residue 621 ARG Chi-restraints excluded: chain Z residue 624 ASP Chi-restraints excluded: chain Z residue 640 GLU Chi-restraints excluded: chain 1 residue 448 LEU Chi-restraints excluded: chain 1 residue 468 LEU Chi-restraints excluded: chain 1 residue 482 LYS Chi-restraints excluded: chain 1 residue 503 ILE Chi-restraints excluded: chain 1 residue 506 ASN Chi-restraints excluded: chain 1 residue 508 VAL Chi-restraints excluded: chain 1 residue 521 LEU Chi-restraints excluded: chain 1 residue 534 VAL Chi-restraints excluded: chain 1 residue 536 THR Chi-restraints excluded: chain 1 residue 541 VAL Chi-restraints excluded: chain 1 residue 542 VAL Chi-restraints excluded: chain 1 residue 570 MET Chi-restraints excluded: chain 1 residue 574 LYS Chi-restraints excluded: chain 1 residue 579 ILE Chi-restraints excluded: chain 1 residue 580 ILE Chi-restraints excluded: chain 1 residue 581 ASN Chi-restraints excluded: chain 1 residue 587 ILE Chi-restraints excluded: chain 1 residue 588 LEU Chi-restraints excluded: chain 1 residue 615 THR Chi-restraints excluded: chain 1 residue 624 ASP Chi-restraints excluded: chain 1 residue 640 GLU Chi-restraints excluded: chain 2 residue 448 LEU Chi-restraints excluded: chain 2 residue 467 ILE Chi-restraints excluded: chain 2 residue 468 LEU Chi-restraints excluded: chain 2 residue 482 LYS Chi-restraints excluded: chain 2 residue 503 ILE Chi-restraints excluded: chain 2 residue 506 ASN Chi-restraints excluded: chain 2 residue 508 VAL Chi-restraints excluded: chain 2 residue 521 LEU Chi-restraints excluded: chain 2 residue 534 VAL Chi-restraints excluded: chain 2 residue 536 THR Chi-restraints excluded: chain 2 residue 541 VAL Chi-restraints excluded: chain 2 residue 542 VAL Chi-restraints excluded: chain 2 residue 552 LYS Chi-restraints excluded: chain 2 residue 570 MET Chi-restraints excluded: chain 2 residue 574 LYS Chi-restraints excluded: chain 2 residue 579 ILE Chi-restraints excluded: chain 2 residue 581 ASN Chi-restraints excluded: chain 2 residue 587 ILE Chi-restraints excluded: chain 2 residue 588 LEU Chi-restraints excluded: chain 2 residue 610 SER Chi-restraints excluded: chain 2 residue 611 MET Chi-restraints excluded: chain 2 residue 615 THR Chi-restraints excluded: chain 2 residue 621 ARG Chi-restraints excluded: chain 2 residue 624 ASP Chi-restraints excluded: chain 2 residue 640 GLU Chi-restraints excluded: chain 3 residue 467 ILE Chi-restraints excluded: chain 3 residue 468 LEU Chi-restraints excluded: chain 3 residue 482 LYS Chi-restraints excluded: chain 3 residue 503 ILE Chi-restraints excluded: chain 3 residue 506 ASN Chi-restraints excluded: chain 3 residue 521 LEU Chi-restraints excluded: chain 3 residue 523 THR Chi-restraints excluded: chain 3 residue 534 VAL Chi-restraints excluded: chain 3 residue 536 THR Chi-restraints excluded: chain 3 residue 542 VAL Chi-restraints excluded: chain 3 residue 552 LYS Chi-restraints excluded: chain 3 residue 570 MET Chi-restraints excluded: chain 3 residue 574 LYS Chi-restraints excluded: chain 3 residue 579 ILE Chi-restraints excluded: chain 3 residue 580 ILE Chi-restraints excluded: chain 3 residue 581 ASN Chi-restraints excluded: chain 3 residue 587 ILE Chi-restraints excluded: chain 3 residue 588 LEU Chi-restraints excluded: chain 3 residue 610 SER Chi-restraints excluded: chain 3 residue 624 ASP Chi-restraints excluded: chain 3 residue 640 GLU Chi-restraints excluded: chain 4 residue 448 LEU Chi-restraints excluded: chain 4 residue 467 ILE Chi-restraints excluded: chain 4 residue 468 LEU Chi-restraints excluded: chain 4 residue 482 LYS Chi-restraints excluded: chain 4 residue 503 ILE Chi-restraints excluded: chain 4 residue 506 ASN Chi-restraints excluded: chain 4 residue 508 VAL Chi-restraints excluded: chain 4 residue 521 LEU Chi-restraints excluded: chain 4 residue 534 VAL Chi-restraints excluded: chain 4 residue 536 THR Chi-restraints excluded: chain 4 residue 541 VAL Chi-restraints excluded: chain 4 residue 542 VAL Chi-restraints excluded: chain 4 residue 552 LYS Chi-restraints excluded: chain 4 residue 570 MET Chi-restraints excluded: chain 4 residue 574 LYS Chi-restraints excluded: chain 4 residue 579 ILE Chi-restraints excluded: chain 4 residue 581 ASN Chi-restraints excluded: chain 4 residue 587 ILE Chi-restraints excluded: chain 4 residue 588 LEU Chi-restraints excluded: chain 4 residue 610 SER Chi-restraints excluded: chain 4 residue 611 MET Chi-restraints excluded: chain 4 residue 615 THR Chi-restraints excluded: chain 4 residue 624 ASP Chi-restraints excluded: chain 4 residue 640 GLU Chi-restraints excluded: chain 5 residue 467 ILE Chi-restraints excluded: chain 5 residue 468 LEU Chi-restraints excluded: chain 5 residue 482 LYS Chi-restraints excluded: chain 5 residue 503 ILE Chi-restraints excluded: chain 5 residue 506 ASN Chi-restraints excluded: chain 5 residue 521 LEU Chi-restraints excluded: chain 5 residue 523 THR Chi-restraints excluded: chain 5 residue 534 VAL Chi-restraints excluded: chain 5 residue 536 THR Chi-restraints excluded: chain 5 residue 542 VAL Chi-restraints excluded: chain 5 residue 552 LYS Chi-restraints excluded: chain 5 residue 570 MET Chi-restraints excluded: chain 5 residue 574 LYS Chi-restraints excluded: chain 5 residue 579 ILE Chi-restraints excluded: chain 5 residue 580 ILE Chi-restraints excluded: chain 5 residue 581 ASN Chi-restraints excluded: chain 5 residue 587 ILE Chi-restraints excluded: chain 5 residue 588 LEU Chi-restraints excluded: chain 5 residue 610 SER Chi-restraints excluded: chain 5 residue 624 ASP Chi-restraints excluded: chain 5 residue 640 GLU Chi-restraints excluded: chain 6 residue 448 LEU Chi-restraints excluded: chain 6 residue 467 ILE Chi-restraints excluded: chain 6 residue 482 LYS Chi-restraints excluded: chain 6 residue 503 ILE Chi-restraints excluded: chain 6 residue 506 ASN Chi-restraints excluded: chain 6 residue 508 VAL Chi-restraints excluded: chain 6 residue 521 LEU Chi-restraints excluded: chain 6 residue 534 VAL Chi-restraints excluded: chain 6 residue 536 THR Chi-restraints excluded: chain 6 residue 541 VAL Chi-restraints excluded: chain 6 residue 544 LEU Chi-restraints excluded: chain 6 residue 570 MET Chi-restraints excluded: chain 6 residue 574 LYS Chi-restraints excluded: chain 6 residue 579 ILE Chi-restraints excluded: chain 6 residue 580 ILE Chi-restraints excluded: chain 6 residue 581 ASN Chi-restraints excluded: chain 6 residue 588 LEU Chi-restraints excluded: chain 6 residue 598 VAL Chi-restraints excluded: chain 6 residue 610 SER Chi-restraints excluded: chain 6 residue 621 ARG Chi-restraints excluded: chain 6 residue 624 ASP Chi-restraints excluded: chain 6 residue 640 GLU Chi-restraints excluded: chain 7 residue 448 LEU Chi-restraints excluded: chain 7 residue 476 VAL Chi-restraints excluded: chain 7 residue 503 ILE Chi-restraints excluded: chain 7 residue 506 ASN Chi-restraints excluded: chain 7 residue 521 LEU Chi-restraints excluded: chain 7 residue 523 THR Chi-restraints excluded: chain 7 residue 534 VAL Chi-restraints excluded: chain 7 residue 536 THR Chi-restraints excluded: chain 7 residue 570 MET Chi-restraints excluded: chain 7 residue 574 LYS Chi-restraints excluded: chain 7 residue 579 ILE Chi-restraints excluded: chain 7 residue 581 ASN Chi-restraints excluded: chain 7 residue 588 LEU Chi-restraints excluded: chain 7 residue 610 SER Chi-restraints excluded: chain 7 residue 616 LEU Chi-restraints excluded: chain 7 residue 624 ASP Chi-restraints excluded: chain 7 residue 640 GLU Chi-restraints excluded: chain 8 residue 448 LEU Chi-restraints excluded: chain 8 residue 468 LEU Chi-restraints excluded: chain 8 residue 482 LYS Chi-restraints excluded: chain 8 residue 503 ILE Chi-restraints excluded: chain 8 residue 506 ASN Chi-restraints excluded: chain 8 residue 508 VAL Chi-restraints excluded: chain 8 residue 521 LEU Chi-restraints excluded: chain 8 residue 534 VAL Chi-restraints excluded: chain 8 residue 536 THR Chi-restraints excluded: chain 8 residue 541 VAL Chi-restraints excluded: chain 8 residue 542 VAL Chi-restraints excluded: chain 8 residue 570 MET Chi-restraints excluded: chain 8 residue 574 LYS Chi-restraints excluded: chain 8 residue 579 ILE Chi-restraints excluded: chain 8 residue 580 ILE Chi-restraints excluded: chain 8 residue 581 ASN Chi-restraints excluded: chain 8 residue 587 ILE Chi-restraints excluded: chain 8 residue 588 LEU Chi-restraints excluded: chain 8 residue 615 THR Chi-restraints excluded: chain 8 residue 624 ASP Chi-restraints excluded: chain 8 residue 640 GLU Chi-restraints excluded: chain 9 residue 448 LEU Chi-restraints excluded: chain 9 residue 468 LEU Chi-restraints excluded: chain 9 residue 482 LYS Chi-restraints excluded: chain 9 residue 503 ILE Chi-restraints excluded: chain 9 residue 506 ASN Chi-restraints excluded: chain 9 residue 508 VAL Chi-restraints excluded: chain 9 residue 521 LEU Chi-restraints excluded: chain 9 residue 534 VAL Chi-restraints excluded: chain 9 residue 536 THR Chi-restraints excluded: chain 9 residue 541 VAL Chi-restraints excluded: chain 9 residue 542 VAL Chi-restraints excluded: chain 9 residue 570 MET Chi-restraints excluded: chain 9 residue 574 LYS Chi-restraints excluded: chain 9 residue 579 ILE Chi-restraints excluded: chain 9 residue 580 ILE Chi-restraints excluded: chain 9 residue 581 ASN Chi-restraints excluded: chain 9 residue 587 ILE Chi-restraints excluded: chain 9 residue 588 LEU Chi-restraints excluded: chain 9 residue 615 THR Chi-restraints excluded: chain 9 residue 624 ASP Chi-restraints excluded: chain 9 residue 640 GLU Chi-restraints excluded: chain a residue 448 LEU Chi-restraints excluded: chain a residue 467 ILE Chi-restraints excluded: chain a residue 468 LEU Chi-restraints excluded: chain a residue 482 LYS Chi-restraints excluded: chain a residue 503 ILE Chi-restraints excluded: chain a residue 506 ASN Chi-restraints excluded: chain a residue 508 VAL Chi-restraints excluded: chain a residue 521 LEU Chi-restraints excluded: chain a residue 534 VAL Chi-restraints excluded: chain a residue 536 THR Chi-restraints excluded: chain a residue 541 VAL Chi-restraints excluded: chain a residue 542 VAL Chi-restraints excluded: chain a residue 552 LYS Chi-restraints excluded: chain a residue 570 MET Chi-restraints excluded: chain a residue 574 LYS Chi-restraints excluded: chain a residue 579 ILE Chi-restraints excluded: chain a residue 581 ASN Chi-restraints excluded: chain a residue 587 ILE Chi-restraints excluded: chain a residue 588 LEU Chi-restraints excluded: chain a residue 610 SER Chi-restraints excluded: chain a residue 611 MET Chi-restraints excluded: chain a residue 615 THR Chi-restraints excluded: chain a residue 624 ASP Chi-restraints excluded: chain a residue 640 GLU Chi-restraints excluded: chain b residue 467 ILE Chi-restraints excluded: chain b residue 468 LEU Chi-restraints excluded: chain b residue 482 LYS Chi-restraints excluded: chain b residue 503 ILE Chi-restraints excluded: chain b residue 506 ASN Chi-restraints excluded: chain b residue 521 LEU Chi-restraints excluded: chain b residue 523 THR Chi-restraints excluded: chain b residue 534 VAL Chi-restraints excluded: chain b residue 536 THR Chi-restraints excluded: chain b residue 542 VAL Chi-restraints excluded: chain b residue 552 LYS Chi-restraints excluded: chain b residue 570 MET Chi-restraints excluded: chain b residue 574 LYS Chi-restraints excluded: chain b residue 579 ILE Chi-restraints excluded: chain b residue 580 ILE Chi-restraints excluded: chain b residue 581 ASN Chi-restraints excluded: chain b residue 587 ILE Chi-restraints excluded: chain b residue 588 LEU Chi-restraints excluded: chain b residue 610 SER Chi-restraints excluded: chain b residue 624 ASP Chi-restraints excluded: chain b residue 640 GLU Chi-restraints excluded: chain c residue 448 LEU Chi-restraints excluded: chain c residue 467 ILE Chi-restraints excluded: chain c residue 482 LYS Chi-restraints excluded: chain c residue 503 ILE Chi-restraints excluded: chain c residue 506 ASN Chi-restraints excluded: chain c residue 508 VAL Chi-restraints excluded: chain c residue 521 LEU Chi-restraints excluded: chain c residue 534 VAL Chi-restraints excluded: chain c residue 536 THR Chi-restraints excluded: chain c residue 541 VAL Chi-restraints excluded: chain c residue 544 LEU Chi-restraints excluded: chain c residue 570 MET Chi-restraints excluded: chain c residue 574 LYS Chi-restraints excluded: chain c residue 579 ILE Chi-restraints excluded: chain c residue 580 ILE Chi-restraints excluded: chain c residue 581 ASN Chi-restraints excluded: chain c residue 588 LEU Chi-restraints excluded: chain c residue 598 VAL Chi-restraints excluded: chain c residue 610 SER Chi-restraints excluded: chain c residue 621 ARG Chi-restraints excluded: chain c residue 624 ASP Chi-restraints excluded: chain c residue 640 GLU Chi-restraints excluded: chain d residue 448 LEU Chi-restraints excluded: chain d residue 476 VAL Chi-restraints excluded: chain d residue 503 ILE Chi-restraints excluded: chain d residue 506 ASN Chi-restraints excluded: chain d residue 521 LEU Chi-restraints excluded: chain d residue 523 THR Chi-restraints excluded: chain d residue 534 VAL Chi-restraints excluded: chain d residue 536 THR Chi-restraints excluded: chain d residue 570 MET Chi-restraints excluded: chain d residue 574 LYS Chi-restraints excluded: chain d residue 579 ILE Chi-restraints excluded: chain d residue 581 ASN Chi-restraints excluded: chain d residue 588 LEU Chi-restraints excluded: chain d residue 610 SER Chi-restraints excluded: chain d residue 616 LEU Chi-restraints excluded: chain d residue 621 ARG Chi-restraints excluded: chain d residue 624 ASP Chi-restraints excluded: chain d residue 640 GLU Chi-restraints excluded: chain e residue 448 LEU Chi-restraints excluded: chain e residue 476 VAL Chi-restraints excluded: chain e residue 503 ILE Chi-restraints excluded: chain e residue 506 ASN Chi-restraints excluded: chain e residue 521 LEU Chi-restraints excluded: chain e residue 523 THR Chi-restraints excluded: chain e residue 534 VAL Chi-restraints excluded: chain e residue 536 THR Chi-restraints excluded: chain e residue 570 MET Chi-restraints excluded: chain e residue 574 LYS Chi-restraints excluded: chain e residue 579 ILE Chi-restraints excluded: chain e residue 581 ASN Chi-restraints excluded: chain e residue 588 LEU Chi-restraints excluded: chain e residue 610 SER Chi-restraints excluded: chain e residue 616 LEU Chi-restraints excluded: chain e residue 621 ARG Chi-restraints excluded: chain e residue 624 ASP Chi-restraints excluded: chain e residue 640 GLU Chi-restraints excluded: chain f residue 448 LEU Chi-restraints excluded: chain f residue 468 LEU Chi-restraints excluded: chain f residue 482 LYS Chi-restraints excluded: chain f residue 503 ILE Chi-restraints excluded: chain f residue 506 ASN Chi-restraints excluded: chain f residue 508 VAL Chi-restraints excluded: chain f residue 521 LEU Chi-restraints excluded: chain f residue 534 VAL Chi-restraints excluded: chain f residue 536 THR Chi-restraints excluded: chain f residue 541 VAL Chi-restraints excluded: chain f residue 542 VAL Chi-restraints excluded: chain f residue 570 MET Chi-restraints excluded: chain f residue 574 LYS Chi-restraints excluded: chain f residue 579 ILE Chi-restraints excluded: chain f residue 580 ILE Chi-restraints excluded: chain f residue 581 ASN Chi-restraints excluded: chain f residue 587 ILE Chi-restraints excluded: chain f residue 588 LEU Chi-restraints excluded: chain f residue 615 THR Chi-restraints excluded: chain f residue 624 ASP Chi-restraints excluded: chain f residue 640 GLU Chi-restraints excluded: chain g residue 448 LEU Chi-restraints excluded: chain g residue 467 ILE Chi-restraints excluded: chain g residue 468 LEU Chi-restraints excluded: chain g residue 482 LYS Chi-restraints excluded: chain g residue 503 ILE Chi-restraints excluded: chain g residue 506 ASN Chi-restraints excluded: chain g residue 508 VAL Chi-restraints excluded: chain g residue 521 LEU Chi-restraints excluded: chain g residue 534 VAL Chi-restraints excluded: chain g residue 536 THR Chi-restraints excluded: chain g residue 541 VAL Chi-restraints excluded: chain g residue 542 VAL Chi-restraints excluded: chain g residue 552 LYS Chi-restraints excluded: chain g residue 570 MET Chi-restraints excluded: chain g residue 574 LYS Chi-restraints excluded: chain g residue 579 ILE Chi-restraints excluded: chain g residue 581 ASN Chi-restraints excluded: chain g residue 587 ILE Chi-restraints excluded: chain g residue 588 LEU Chi-restraints excluded: chain g residue 610 SER Chi-restraints excluded: chain g residue 611 MET Chi-restraints excluded: chain g residue 615 THR Chi-restraints excluded: chain g residue 621 ARG Chi-restraints excluded: chain g residue 624 ASP Chi-restraints excluded: chain g residue 640 GLU Chi-restraints excluded: chain h residue 467 ILE Chi-restraints excluded: chain h residue 468 LEU Chi-restraints excluded: chain h residue 482 LYS Chi-restraints excluded: chain h residue 503 ILE Chi-restraints excluded: chain h residue 506 ASN Chi-restraints excluded: chain h residue 521 LEU Chi-restraints excluded: chain h residue 523 THR Chi-restraints excluded: chain h residue 534 VAL Chi-restraints excluded: chain h residue 536 THR Chi-restraints excluded: chain h residue 542 VAL Chi-restraints excluded: chain h residue 552 LYS Chi-restraints excluded: chain h residue 570 MET Chi-restraints excluded: chain h residue 574 LYS Chi-restraints excluded: chain h residue 579 ILE Chi-restraints excluded: chain h residue 580 ILE Chi-restraints excluded: chain h residue 581 ASN Chi-restraints excluded: chain h residue 587 ILE Chi-restraints excluded: chain h residue 588 LEU Chi-restraints excluded: chain h residue 610 SER Chi-restraints excluded: chain h residue 624 ASP Chi-restraints excluded: chain h residue 640 GLU Chi-restraints excluded: chain i residue 448 LEU Chi-restraints excluded: chain i residue 467 ILE Chi-restraints excluded: chain i residue 482 LYS Chi-restraints excluded: chain i residue 503 ILE Chi-restraints excluded: chain i residue 506 ASN Chi-restraints excluded: chain i residue 508 VAL Chi-restraints excluded: chain i residue 521 LEU Chi-restraints excluded: chain i residue 534 VAL Chi-restraints excluded: chain i residue 536 THR Chi-restraints excluded: chain i residue 541 VAL Chi-restraints excluded: chain i residue 544 LEU Chi-restraints excluded: chain i residue 570 MET Chi-restraints excluded: chain i residue 574 LYS Chi-restraints excluded: chain i residue 579 ILE Chi-restraints excluded: chain i residue 580 ILE Chi-restraints excluded: chain i residue 581 ASN Chi-restraints excluded: chain i residue 588 LEU Chi-restraints excluded: chain i residue 598 VAL Chi-restraints excluded: chain i residue 610 SER Chi-restraints excluded: chain i residue 621 ARG Chi-restraints excluded: chain i residue 624 ASP Chi-restraints excluded: chain i residue 640 GLU Chi-restraints excluded: chain j residue 448 LEU Chi-restraints excluded: chain j residue 467 ILE Chi-restraints excluded: chain j residue 482 LYS Chi-restraints excluded: chain j residue 503 ILE Chi-restraints excluded: chain j residue 506 ASN Chi-restraints excluded: chain j residue 508 VAL Chi-restraints excluded: chain j residue 521 LEU Chi-restraints excluded: chain j residue 534 VAL Chi-restraints excluded: chain j residue 536 THR Chi-restraints excluded: chain j residue 541 VAL Chi-restraints excluded: chain j residue 544 LEU Chi-restraints excluded: chain j residue 570 MET Chi-restraints excluded: chain j residue 574 LYS Chi-restraints excluded: chain j residue 579 ILE Chi-restraints excluded: chain j residue 580 ILE Chi-restraints excluded: chain j residue 581 ASN Chi-restraints excluded: chain j residue 588 LEU Chi-restraints excluded: chain j residue 598 VAL Chi-restraints excluded: chain j residue 610 SER Chi-restraints excluded: chain j residue 621 ARG Chi-restraints excluded: chain j residue 624 ASP Chi-restraints excluded: chain j residue 640 GLU Chi-restraints excluded: chain k residue 448 LEU Chi-restraints excluded: chain k residue 476 VAL Chi-restraints excluded: chain k residue 503 ILE Chi-restraints excluded: chain k residue 506 ASN Chi-restraints excluded: chain k residue 521 LEU Chi-restraints excluded: chain k residue 523 THR Chi-restraints excluded: chain k residue 534 VAL Chi-restraints excluded: chain k residue 536 THR Chi-restraints excluded: chain k residue 570 MET Chi-restraints excluded: chain k residue 574 LYS Chi-restraints excluded: chain k residue 579 ILE Chi-restraints excluded: chain k residue 581 ASN Chi-restraints excluded: chain k residue 588 LEU Chi-restraints excluded: chain k residue 610 SER Chi-restraints excluded: chain k residue 616 LEU Chi-restraints excluded: chain k residue 624 ASP Chi-restraints excluded: chain k residue 640 GLU Chi-restraints excluded: chain l residue 448 LEU Chi-restraints excluded: chain l residue 468 LEU Chi-restraints excluded: chain l residue 482 LYS Chi-restraints excluded: chain l residue 503 ILE Chi-restraints excluded: chain l residue 506 ASN Chi-restraints excluded: chain l residue 508 VAL Chi-restraints excluded: chain l residue 521 LEU Chi-restraints excluded: chain l residue 534 VAL Chi-restraints excluded: chain l residue 536 THR Chi-restraints excluded: chain l residue 541 VAL Chi-restraints excluded: chain l residue 542 VAL Chi-restraints excluded: chain l residue 570 MET Chi-restraints excluded: chain l residue 574 LYS Chi-restraints excluded: chain l residue 579 ILE Chi-restraints excluded: chain l residue 580 ILE Chi-restraints excluded: chain l residue 581 ASN Chi-restraints excluded: chain l residue 587 ILE Chi-restraints excluded: chain l residue 588 LEU Chi-restraints excluded: chain l residue 615 THR Chi-restraints excluded: chain l residue 624 ASP Chi-restraints excluded: chain l residue 640 GLU Chi-restraints excluded: chain m residue 448 LEU Chi-restraints excluded: chain m residue 467 ILE Chi-restraints excluded: chain m residue 468 LEU Chi-restraints excluded: chain m residue 482 LYS Chi-restraints excluded: chain m residue 503 ILE Chi-restraints excluded: chain m residue 506 ASN Chi-restraints excluded: chain m residue 508 VAL Chi-restraints excluded: chain m residue 521 LEU Chi-restraints excluded: chain m residue 534 VAL Chi-restraints excluded: chain m residue 536 THR Chi-restraints excluded: chain m residue 541 VAL Chi-restraints excluded: chain m residue 542 VAL Chi-restraints excluded: chain m residue 552 LYS Chi-restraints excluded: chain m residue 570 MET Chi-restraints excluded: chain m residue 574 LYS Chi-restraints excluded: chain m residue 579 ILE Chi-restraints excluded: chain m residue 581 ASN Chi-restraints excluded: chain m residue 587 ILE Chi-restraints excluded: chain m residue 588 LEU Chi-restraints excluded: chain m residue 610 SER Chi-restraints excluded: chain m residue 611 MET Chi-restraints excluded: chain m residue 615 THR Chi-restraints excluded: chain m residue 621 ARG Chi-restraints excluded: chain m residue 624 ASP Chi-restraints excluded: chain m residue 640 GLU Chi-restraints excluded: chain n residue 467 ILE Chi-restraints excluded: chain n residue 468 LEU Chi-restraints excluded: chain n residue 482 LYS Chi-restraints excluded: chain n residue 503 ILE Chi-restraints excluded: chain n residue 506 ASN Chi-restraints excluded: chain n residue 521 LEU Chi-restraints excluded: chain n residue 523 THR Chi-restraints excluded: chain n residue 534 VAL Chi-restraints excluded: chain n residue 536 THR Chi-restraints excluded: chain n residue 542 VAL Chi-restraints excluded: chain n residue 552 LYS Chi-restraints excluded: chain n residue 570 MET Chi-restraints excluded: chain n residue 574 LYS Chi-restraints excluded: chain n residue 579 ILE Chi-restraints excluded: chain n residue 580 ILE Chi-restraints excluded: chain n residue 581 ASN Chi-restraints excluded: chain n residue 587 ILE Chi-restraints excluded: chain n residue 588 LEU Chi-restraints excluded: chain n residue 610 SER Chi-restraints excluded: chain n residue 624 ASP Chi-restraints excluded: chain n residue 640 GLU Chi-restraints excluded: chain o residue 448 LEU Chi-restraints excluded: chain o residue 467 ILE Chi-restraints excluded: chain o residue 468 LEU Chi-restraints excluded: chain o residue 482 LYS Chi-restraints excluded: chain o residue 503 ILE Chi-restraints excluded: chain o residue 506 ASN Chi-restraints excluded: chain o residue 508 VAL Chi-restraints excluded: chain o residue 521 LEU Chi-restraints excluded: chain o residue 534 VAL Chi-restraints excluded: chain o residue 536 THR Chi-restraints excluded: chain o residue 541 VAL Chi-restraints excluded: chain o residue 542 VAL Chi-restraints excluded: chain o residue 552 LYS Chi-restraints excluded: chain o residue 570 MET Chi-restraints excluded: chain o residue 574 LYS Chi-restraints excluded: chain o residue 579 ILE Chi-restraints excluded: chain o residue 581 ASN Chi-restraints excluded: chain o residue 587 ILE Chi-restraints excluded: chain o residue 588 LEU Chi-restraints excluded: chain o residue 610 SER Chi-restraints excluded: chain o residue 611 MET Chi-restraints excluded: chain o residue 615 THR Chi-restraints excluded: chain o residue 624 ASP Chi-restraints excluded: chain o residue 640 GLU Chi-restraints excluded: chain p residue 467 ILE Chi-restraints excluded: chain p residue 468 LEU Chi-restraints excluded: chain p residue 482 LYS Chi-restraints excluded: chain p residue 503 ILE Chi-restraints excluded: chain p residue 506 ASN Chi-restraints excluded: chain p residue 521 LEU Chi-restraints excluded: chain p residue 523 THR Chi-restraints excluded: chain p residue 534 VAL Chi-restraints excluded: chain p residue 536 THR Chi-restraints excluded: chain p residue 542 VAL Chi-restraints excluded: chain p residue 552 LYS Chi-restraints excluded: chain p residue 570 MET Chi-restraints excluded: chain p residue 574 LYS Chi-restraints excluded: chain p residue 579 ILE Chi-restraints excluded: chain p residue 580 ILE Chi-restraints excluded: chain p residue 581 ASN Chi-restraints excluded: chain p residue 587 ILE Chi-restraints excluded: chain p residue 588 LEU Chi-restraints excluded: chain p residue 610 SER Chi-restraints excluded: chain p residue 624 ASP Chi-restraints excluded: chain p residue 640 GLU Chi-restraints excluded: chain q residue 448 LEU Chi-restraints excluded: chain q residue 467 ILE Chi-restraints excluded: chain q residue 482 LYS Chi-restraints excluded: chain q residue 503 ILE Chi-restraints excluded: chain q residue 506 ASN Chi-restraints excluded: chain q residue 508 VAL Chi-restraints excluded: chain q residue 521 LEU Chi-restraints excluded: chain q residue 534 VAL Chi-restraints excluded: chain q residue 536 THR Chi-restraints excluded: chain q residue 541 VAL Chi-restraints excluded: chain q residue 544 LEU Chi-restraints excluded: chain q residue 570 MET Chi-restraints excluded: chain q residue 574 LYS Chi-restraints excluded: chain q residue 579 ILE Chi-restraints excluded: chain q residue 580 ILE Chi-restraints excluded: chain q residue 581 ASN Chi-restraints excluded: chain q residue 588 LEU Chi-restraints excluded: chain q residue 598 VAL Chi-restraints excluded: chain q residue 610 SER Chi-restraints excluded: chain q residue 621 ARG Chi-restraints excluded: chain q residue 624 ASP Chi-restraints excluded: chain q residue 640 GLU Chi-restraints excluded: chain r residue 448 LEU Chi-restraints excluded: chain r residue 476 VAL Chi-restraints excluded: chain r residue 503 ILE Chi-restraints excluded: chain r residue 506 ASN Chi-restraints excluded: chain r residue 521 LEU Chi-restraints excluded: chain r residue 523 THR Chi-restraints excluded: chain r residue 534 VAL Chi-restraints excluded: chain r residue 536 THR Chi-restraints excluded: chain r residue 570 MET Chi-restraints excluded: chain r residue 574 LYS Chi-restraints excluded: chain r residue 579 ILE Chi-restraints excluded: chain r residue 581 ASN Chi-restraints excluded: chain r residue 588 LEU Chi-restraints excluded: chain r residue 610 SER Chi-restraints excluded: chain r residue 616 LEU Chi-restraints excluded: chain r residue 624 ASP Chi-restraints excluded: chain r residue 640 GLU Chi-restraints excluded: chain s residue 448 LEU Chi-restraints excluded: chain s residue 468 LEU Chi-restraints excluded: chain s residue 482 LYS Chi-restraints excluded: chain s residue 503 ILE Chi-restraints excluded: chain s residue 506 ASN Chi-restraints excluded: chain s residue 508 VAL Chi-restraints excluded: chain s residue 521 LEU Chi-restraints excluded: chain s residue 534 VAL Chi-restraints excluded: chain s residue 536 THR Chi-restraints excluded: chain s residue 541 VAL Chi-restraints excluded: chain s residue 542 VAL Chi-restraints excluded: chain s residue 570 MET Chi-restraints excluded: chain s residue 574 LYS Chi-restraints excluded: chain s residue 579 ILE Chi-restraints excluded: chain s residue 580 ILE Chi-restraints excluded: chain s residue 581 ASN Chi-restraints excluded: chain s residue 587 ILE Chi-restraints excluded: chain s residue 588 LEU Chi-restraints excluded: chain s residue 615 THR Chi-restraints excluded: chain s residue 624 ASP Chi-restraints excluded: chain s residue 640 GLU Chi-restraints excluded: chain t residue 448 LEU Chi-restraints excluded: chain t residue 468 LEU Chi-restraints excluded: chain t residue 482 LYS Chi-restraints excluded: chain t residue 503 ILE Chi-restraints excluded: chain t residue 506 ASN Chi-restraints excluded: chain t residue 508 VAL Chi-restraints excluded: chain t residue 521 LEU Chi-restraints excluded: chain t residue 534 VAL Chi-restraints excluded: chain t residue 536 THR Chi-restraints excluded: chain t residue 541 VAL Chi-restraints excluded: chain t residue 542 VAL Chi-restraints excluded: chain t residue 570 MET Chi-restraints excluded: chain t residue 574 LYS Chi-restraints excluded: chain t residue 579 ILE Chi-restraints excluded: chain t residue 580 ILE Chi-restraints excluded: chain t residue 581 ASN Chi-restraints excluded: chain t residue 587 ILE Chi-restraints excluded: chain t residue 588 LEU Chi-restraints excluded: chain t residue 615 THR Chi-restraints excluded: chain t residue 624 ASP Chi-restraints excluded: chain t residue 640 GLU Chi-restraints excluded: chain u residue 448 LEU Chi-restraints excluded: chain u residue 467 ILE Chi-restraints excluded: chain u residue 468 LEU Chi-restraints excluded: chain u residue 482 LYS Chi-restraints excluded: chain u residue 503 ILE Chi-restraints excluded: chain u residue 506 ASN Chi-restraints excluded: chain u residue 508 VAL Chi-restraints excluded: chain u residue 521 LEU Chi-restraints excluded: chain u residue 534 VAL Chi-restraints excluded: chain u residue 536 THR Chi-restraints excluded: chain u residue 541 VAL Chi-restraints excluded: chain u residue 542 VAL Chi-restraints excluded: chain u residue 552 LYS Chi-restraints excluded: chain u residue 570 MET Chi-restraints excluded: chain u residue 574 LYS Chi-restraints excluded: chain u residue 579 ILE Chi-restraints excluded: chain u residue 581 ASN Chi-restraints excluded: chain u residue 587 ILE Chi-restraints excluded: chain u residue 588 LEU Chi-restraints excluded: chain u residue 610 SER Chi-restraints excluded: chain u residue 611 MET Chi-restraints excluded: chain u residue 615 THR Chi-restraints excluded: chain u residue 621 ARG Chi-restraints excluded: chain u residue 624 ASP Chi-restraints excluded: chain u residue 640 GLU Chi-restraints excluded: chain v residue 467 ILE Chi-restraints excluded: chain v residue 468 LEU Chi-restraints excluded: chain v residue 482 LYS Chi-restraints excluded: chain v residue 503 ILE Chi-restraints excluded: chain v residue 506 ASN Chi-restraints excluded: chain v residue 521 LEU Chi-restraints excluded: chain v residue 523 THR Chi-restraints excluded: chain v residue 534 VAL Chi-restraints excluded: chain v residue 536 THR Chi-restraints excluded: chain v residue 542 VAL Chi-restraints excluded: chain v residue 552 LYS Chi-restraints excluded: chain v residue 570 MET Chi-restraints excluded: chain v residue 574 LYS Chi-restraints excluded: chain v residue 579 ILE Chi-restraints excluded: chain v residue 580 ILE Chi-restraints excluded: chain v residue 581 ASN Chi-restraints excluded: chain v residue 587 ILE Chi-restraints excluded: chain v residue 588 LEU Chi-restraints excluded: chain v residue 610 SER Chi-restraints excluded: chain v residue 624 ASP Chi-restraints excluded: chain v residue 640 GLU Chi-restraints excluded: chain w residue 448 LEU Chi-restraints excluded: chain w residue 467 ILE Chi-restraints excluded: chain w residue 482 LYS Chi-restraints excluded: chain w residue 503 ILE Chi-restraints excluded: chain w residue 506 ASN Chi-restraints excluded: chain w residue 508 VAL Chi-restraints excluded: chain w residue 521 LEU Chi-restraints excluded: chain w residue 534 VAL Chi-restraints excluded: chain w residue 536 THR Chi-restraints excluded: chain w residue 541 VAL Chi-restraints excluded: chain w residue 544 LEU Chi-restraints excluded: chain w residue 570 MET Chi-restraints excluded: chain w residue 574 LYS Chi-restraints excluded: chain w residue 579 ILE Chi-restraints excluded: chain w residue 580 ILE Chi-restraints excluded: chain w residue 581 ASN Chi-restraints excluded: chain w residue 588 LEU Chi-restraints excluded: chain w residue 598 VAL Chi-restraints excluded: chain w residue 610 SER Chi-restraints excluded: chain w residue 621 ARG Chi-restraints excluded: chain w residue 624 ASP Chi-restraints excluded: chain w residue 640 GLU Chi-restraints excluded: chain x residue 448 LEU Chi-restraints excluded: chain x residue 476 VAL Chi-restraints excluded: chain x residue 503 ILE Chi-restraints excluded: chain x residue 506 ASN Chi-restraints excluded: chain x residue 521 LEU Chi-restraints excluded: chain x residue 523 THR Chi-restraints excluded: chain x residue 534 VAL Chi-restraints excluded: chain x residue 536 THR Chi-restraints excluded: chain x residue 570 MET Chi-restraints excluded: chain x residue 574 LYS Chi-restraints excluded: chain x residue 579 ILE Chi-restraints excluded: chain x residue 581 ASN Chi-restraints excluded: chain x residue 588 LEU Chi-restraints excluded: chain x residue 610 SER Chi-restraints excluded: chain x residue 616 LEU Chi-restraints excluded: chain x residue 624 ASP Chi-restraints excluded: chain x residue 640 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1114 optimal weight: 9.9990 chunk 1000 optimal weight: 5.9990 chunk 555 optimal weight: 7.9990 chunk 341 optimal weight: 0.9990 chunk 674 optimal weight: 9.9990 chunk 534 optimal weight: 3.9990 chunk 1034 optimal weight: 3.9990 chunk 400 optimal weight: 2.9990 chunk 629 optimal weight: 40.0000 chunk 770 optimal weight: 30.0000 chunk 1198 optimal weight: 0.0980 overall best weight: 2.4188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 556 HIS K 556 HIS W 556 HIS b 556 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8365 moved from start: 0.2748 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 107340 Z= 0.196 Angle : 0.571 7.046 145500 Z= 0.314 Chirality : 0.046 0.130 17520 Planarity : 0.004 0.033 18480 Dihedral : 13.021 59.954 17044 Min Nonbonded Distance : 2.216 Molprobity Statistics. All-atom Clashscore : 12.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.71 % Favored : 99.29 % Rotamer: Outliers : 9.69 % Allowed : 17.88 % Favored : 72.43 % 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: 0.30 (0.07), residues: 13500 helix: 0.75 (0.06), residues: 5040 sheet: 0.00 (0.10), residues: 2580 loop : -0.03 (0.09), residues: 5880 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.001 TRP m 631 HIS 0.009 0.001 HIS K 556 PHE 0.010 0.001 PHE t 635 TYR 0.004 0.001 TYR a 446 ARG 0.003 0.000 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 3621 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1145 poor density : 2476 time to evaluate : 8.993 Fit side-chains REVERT: 0 434 GLN cc_start: 0.8929 (tt0) cc_final: 0.8626 (mm-40) REVERT: 0 462 LYS cc_start: 0.8740 (mtpt) cc_final: 0.8507 (ttpt) REVERT: 0 466 LYS cc_start: 0.8541 (tptt) cc_final: 0.8329 (mtpt) REVERT: 0 499 MET cc_start: 0.5744 (mtt) cc_final: 0.5327 (mmt) REVERT: 0 523 THR cc_start: 0.8295 (OUTLIER) cc_final: 0.7449 (t) REVERT: 0 539 ASN cc_start: 0.7652 (m-40) cc_final: 0.7414 (m-40) REVERT: 0 612 MET cc_start: 0.9548 (ttp) cc_final: 0.9331 (ttp) REVERT: 0 637 LYS cc_start: 0.9249 (mtpt) cc_final: 0.8975 (mttt) REVERT: 0 639 LEU cc_start: 0.8773 (OUTLIER) cc_final: 0.8285 (mt) REVERT: 0 640 GLU cc_start: 0.8765 (OUTLIER) cc_final: 0.8367 (mt-10) REVERT: A 434 GLN cc_start: 0.8917 (tt0) cc_final: 0.8655 (mm-40) REVERT: A 454 MET cc_start: 0.9507 (mmm) cc_final: 0.9306 (mmm) REVERT: A 504 ARG cc_start: 0.8022 (ttt180) cc_final: 0.7621 (ttm-80) REVERT: A 574 LYS cc_start: 0.9057 (OUTLIER) cc_final: 0.8756 (tmtt) REVERT: A 580 ILE cc_start: 0.8517 (pt) cc_final: 0.8066 (pt) REVERT: A 588 LEU cc_start: 0.9070 (OUTLIER) cc_final: 0.8779 (tp) REVERT: A 624 ASP cc_start: 0.7422 (OUTLIER) cc_final: 0.7002 (m-30) REVERT: A 639 LEU cc_start: 0.8683 (OUTLIER) cc_final: 0.8325 (mt) REVERT: A 640 GLU cc_start: 0.8722 (OUTLIER) cc_final: 0.8414 (mt-10) REVERT: A 641 LYS cc_start: 0.8586 (mmtt) cc_final: 0.8238 (mmmt) REVERT: B 435 ARG cc_start: 0.6237 (ttp-170) cc_final: 0.5937 (ttp-170) REVERT: B 482 LYS cc_start: 0.9163 (OUTLIER) cc_final: 0.8142 (tmtm) REVERT: B 499 MET cc_start: 0.5830 (mtt) cc_final: 0.5536 (mmt) REVERT: B 521 LEU cc_start: 0.6300 (OUTLIER) cc_final: 0.6028 (tp) REVERT: B 574 LYS cc_start: 0.9021 (OUTLIER) cc_final: 0.8789 (ttmt) REVERT: B 580 ILE cc_start: 0.8572 (pt) cc_final: 0.8351 (pt) REVERT: B 588 LEU cc_start: 0.9026 (OUTLIER) cc_final: 0.8736 (tp) REVERT: B 604 LYS cc_start: 0.7745 (mttm) cc_final: 0.7513 (mtpp) REVERT: B 611 MET cc_start: 0.9418 (OUTLIER) cc_final: 0.9217 (mmm) REVERT: B 624 ASP cc_start: 0.7234 (OUTLIER) cc_final: 0.6941 (m-30) REVERT: B 637 LYS cc_start: 0.9218 (mtpt) cc_final: 0.8899 (mttm) REVERT: B 639 LEU cc_start: 0.8847 (OUTLIER) cc_final: 0.8607 (mp) REVERT: C 429 ARG cc_start: 0.5986 (ttm110) cc_final: 0.5675 (tpp-160) REVERT: C 435 ARG cc_start: 0.6473 (ttp-170) cc_final: 0.6052 (ttt90) REVERT: C 499 MET cc_start: 0.6142 (mtt) cc_final: 0.5800 (mmt) REVERT: C 521 LEU cc_start: 0.6738 (OUTLIER) cc_final: 0.6366 (tp) REVERT: C 523 THR cc_start: 0.8090 (OUTLIER) cc_final: 0.7418 (t) REVERT: C 554 GLN cc_start: 0.6926 (mm110) cc_final: 0.6511 (mm-40) REVERT: C 574 LYS cc_start: 0.9056 (OUTLIER) cc_final: 0.8843 (tmtt) REVERT: C 580 ILE cc_start: 0.8471 (pt) cc_final: 0.8149 (pt) REVERT: C 616 LEU cc_start: 0.9016 (OUTLIER) cc_final: 0.8735 (tp) REVERT: C 624 ASP cc_start: 0.7102 (OUTLIER) cc_final: 0.6668 (t70) REVERT: C 637 LYS cc_start: 0.9149 (mtpt) cc_final: 0.8875 (mttt) REVERT: C 640 GLU cc_start: 0.8759 (OUTLIER) cc_final: 0.8293 (mt-10) REVERT: C 641 LYS cc_start: 0.8529 (tttt) cc_final: 0.8243 (mmmt) REVERT: D 434 GLN cc_start: 0.9098 (tt0) cc_final: 0.8840 (mm-40) REVERT: D 466 LYS cc_start: 0.8523 (tptt) cc_final: 0.8172 (mtpp) REVERT: D 504 ARG cc_start: 0.7888 (ttt180) cc_final: 0.7663 (ttm-80) REVERT: D 554 GLN cc_start: 0.7046 (mm110) cc_final: 0.6744 (mm-40) REVERT: D 574 LYS cc_start: 0.9066 (OUTLIER) cc_final: 0.8854 (ttmt) REVERT: D 580 ILE cc_start: 0.8654 (pt) cc_final: 0.8379 (pt) REVERT: D 588 LEU cc_start: 0.8988 (OUTLIER) cc_final: 0.8655 (tp) REVERT: D 641 LYS cc_start: 0.8666 (tttt) cc_final: 0.8306 (mmmt) REVERT: E 434 GLN cc_start: 0.9098 (tt0) cc_final: 0.8840 (mm-40) REVERT: E 466 LYS cc_start: 0.8523 (tptt) cc_final: 0.8173 (mtpp) REVERT: E 504 ARG cc_start: 0.7887 (ttt180) cc_final: 0.7662 (ttm-80) REVERT: E 554 GLN cc_start: 0.7045 (mm110) cc_final: 0.6747 (mm-40) REVERT: E 574 LYS cc_start: 0.9066 (OUTLIER) cc_final: 0.8854 (ttmt) REVERT: E 580 ILE cc_start: 0.8653 (pt) cc_final: 0.8378 (pt) REVERT: E 588 LEU cc_start: 0.8988 (OUTLIER) cc_final: 0.8652 (tp) REVERT: E 641 LYS cc_start: 0.8666 (tttt) cc_final: 0.8301 (mmmt) REVERT: F 434 GLN cc_start: 0.8929 (tt0) cc_final: 0.8627 (mm-40) REVERT: F 462 LYS cc_start: 0.8740 (mtpt) cc_final: 0.8507 (ttpt) REVERT: F 466 LYS cc_start: 0.8541 (tptt) cc_final: 0.8328 (mtpt) REVERT: F 499 MET cc_start: 0.5743 (mtt) cc_final: 0.5327 (mmt) REVERT: F 523 THR cc_start: 0.8295 (OUTLIER) cc_final: 0.7449 (t) REVERT: F 539 ASN cc_start: 0.7652 (m-40) cc_final: 0.7415 (m-40) REVERT: F 612 MET cc_start: 0.9548 (ttp) cc_final: 0.9331 (ttp) REVERT: F 637 LYS cc_start: 0.9249 (mtpt) cc_final: 0.8975 (mttt) REVERT: F 639 LEU cc_start: 0.8773 (OUTLIER) cc_final: 0.8285 (mt) REVERT: F 640 GLU cc_start: 0.8766 (OUTLIER) cc_final: 0.8367 (mt-10) REVERT: G 434 GLN cc_start: 0.8917 (tt0) cc_final: 0.8655 (mm-40) REVERT: G 454 MET cc_start: 0.9507 (mmm) cc_final: 0.9306 (mmm) REVERT: G 504 ARG cc_start: 0.8022 (ttt180) cc_final: 0.7621 (ttm-80) REVERT: G 574 LYS cc_start: 0.9057 (OUTLIER) cc_final: 0.8756 (tmtt) REVERT: G 580 ILE cc_start: 0.8517 (pt) cc_final: 0.8066 (pt) REVERT: G 588 LEU cc_start: 0.9070 (OUTLIER) cc_final: 0.8779 (tp) REVERT: G 624 ASP cc_start: 0.7422 (OUTLIER) cc_final: 0.7002 (m-30) REVERT: G 639 LEU cc_start: 0.8683 (OUTLIER) cc_final: 0.8325 (mt) REVERT: G 640 GLU cc_start: 0.8722 (OUTLIER) cc_final: 0.8414 (mt-10) REVERT: G 641 LYS cc_start: 0.8586 (mmtt) cc_final: 0.8237 (mmmt) REVERT: H 435 ARG cc_start: 0.6237 (ttp-170) cc_final: 0.5937 (ttp-170) REVERT: H 482 LYS cc_start: 0.9163 (OUTLIER) cc_final: 0.8141 (tmtm) REVERT: H 499 MET cc_start: 0.5830 (mtt) cc_final: 0.5536 (mmt) REVERT: H 521 LEU cc_start: 0.6299 (OUTLIER) cc_final: 0.6028 (tp) REVERT: H 574 LYS cc_start: 0.9021 (OUTLIER) cc_final: 0.8789 (ttmt) REVERT: H 580 ILE cc_start: 0.8572 (pt) cc_final: 0.8351 (pt) REVERT: H 588 LEU cc_start: 0.9026 (OUTLIER) cc_final: 0.8737 (tp) REVERT: H 604 LYS cc_start: 0.7746 (mttm) cc_final: 0.7513 (mtpp) REVERT: H 611 MET cc_start: 0.9418 (OUTLIER) cc_final: 0.9216 (mmm) REVERT: H 624 ASP cc_start: 0.7236 (OUTLIER) cc_final: 0.6943 (m-30) REVERT: H 637 LYS cc_start: 0.9218 (mtpt) cc_final: 0.8899 (mttm) REVERT: H 639 LEU cc_start: 0.8847 (OUTLIER) cc_final: 0.8608 (mp) REVERT: I 429 ARG cc_start: 0.5977 (ttm110) cc_final: 0.5648 (tpp-160) REVERT: I 434 GLN cc_start: 0.9028 (tt0) cc_final: 0.8735 (mm-40) REVERT: I 435 ARG cc_start: 0.6480 (ttp-170) cc_final: 0.6058 (ttt90) REVERT: I 499 MET cc_start: 0.6142 (mtt) cc_final: 0.5800 (mmt) REVERT: I 521 LEU cc_start: 0.6736 (OUTLIER) cc_final: 0.6360 (tp) REVERT: I 523 THR cc_start: 0.8087 (OUTLIER) cc_final: 0.7415 (t) REVERT: I 554 GLN cc_start: 0.6925 (mm110) cc_final: 0.6511 (mm-40) REVERT: I 574 LYS cc_start: 0.9056 (OUTLIER) cc_final: 0.8843 (tmtt) REVERT: I 580 ILE cc_start: 0.8474 (pt) cc_final: 0.8151 (pt) REVERT: I 616 LEU cc_start: 0.9016 (OUTLIER) cc_final: 0.8734 (tp) REVERT: I 624 ASP cc_start: 0.7101 (OUTLIER) cc_final: 0.6667 (t70) REVERT: I 637 LYS cc_start: 0.9149 (mtpt) cc_final: 0.8875 (mttt) REVERT: I 640 GLU cc_start: 0.8759 (OUTLIER) cc_final: 0.8293 (mt-10) REVERT: I 641 LYS cc_start: 0.8529 (tttt) cc_final: 0.8244 (mmmt) REVERT: J 435 ARG cc_start: 0.6239 (ttp-170) cc_final: 0.5939 (ttp-170) REVERT: J 482 LYS cc_start: 0.9164 (OUTLIER) cc_final: 0.8140 (tmtm) REVERT: J 499 MET cc_start: 0.5828 (mtt) cc_final: 0.5533 (mmt) REVERT: J 521 LEU cc_start: 0.6303 (OUTLIER) cc_final: 0.6030 (tp) REVERT: J 574 LYS cc_start: 0.9021 (OUTLIER) cc_final: 0.8789 (ttmt) REVERT: J 580 ILE cc_start: 0.8572 (pt) cc_final: 0.8351 (pt) REVERT: J 588 LEU cc_start: 0.9027 (OUTLIER) cc_final: 0.8738 (tp) REVERT: J 604 LYS cc_start: 0.7744 (mttm) cc_final: 0.7513 (mtpp) REVERT: J 624 ASP cc_start: 0.7234 (OUTLIER) cc_final: 0.6941 (m-30) REVERT: J 637 LYS cc_start: 0.9219 (mtpt) cc_final: 0.8900 (mttm) REVERT: J 639 LEU cc_start: 0.8847 (OUTLIER) cc_final: 0.8608 (mp) REVERT: K 429 ARG cc_start: 0.5987 (ttm110) cc_final: 0.5675 (tpp-160) REVERT: K 435 ARG cc_start: 0.6473 (ttp-170) cc_final: 0.6052 (ttt90) REVERT: K 499 MET cc_start: 0.6143 (mtt) cc_final: 0.5802 (mmt) REVERT: K 521 LEU cc_start: 0.6737 (OUTLIER) cc_final: 0.6369 (tp) REVERT: K 523 THR cc_start: 0.8090 (OUTLIER) cc_final: 0.7420 (t) REVERT: K 554 GLN cc_start: 0.6926 (mm110) cc_final: 0.6511 (mm-40) REVERT: K 574 LYS cc_start: 0.9055 (OUTLIER) cc_final: 0.8842 (tmtt) REVERT: K 580 ILE cc_start: 0.8471 (pt) cc_final: 0.8148 (pt) REVERT: K 616 LEU cc_start: 0.9016 (OUTLIER) cc_final: 0.8734 (tp) REVERT: K 624 ASP cc_start: 0.7104 (OUTLIER) cc_final: 0.6669 (t70) REVERT: K 637 LYS cc_start: 0.9148 (mtpt) cc_final: 0.8874 (mttt) REVERT: K 640 GLU cc_start: 0.8760 (OUTLIER) cc_final: 0.8294 (mt-10) REVERT: K 641 LYS cc_start: 0.8528 (tttt) cc_final: 0.8244 (mmmt) REVERT: L 434 GLN cc_start: 0.9099 (tt0) cc_final: 0.8841 (mm-40) REVERT: L 466 LYS cc_start: 0.8522 (tptt) cc_final: 0.8172 (mtpp) REVERT: L 504 ARG cc_start: 0.7888 (ttt180) cc_final: 0.7662 (ttm-80) REVERT: L 554 GLN cc_start: 0.7045 (mm110) cc_final: 0.6742 (mm-40) REVERT: L 574 LYS cc_start: 0.9066 (OUTLIER) cc_final: 0.8854 (ttmt) REVERT: L 580 ILE cc_start: 0.8654 (pt) cc_final: 0.8380 (pt) REVERT: L 588 LEU cc_start: 0.8987 (OUTLIER) cc_final: 0.8655 (tp) REVERT: L 641 LYS cc_start: 0.8666 (tttt) cc_final: 0.8306 (mmmt) REVERT: M 434 GLN cc_start: 0.8929 (tt0) cc_final: 0.8625 (mm-40) REVERT: M 462 LYS cc_start: 0.8741 (mtpt) cc_final: 0.8507 (ttpt) REVERT: M 466 LYS cc_start: 0.8541 (tptt) cc_final: 0.8329 (mtpt) REVERT: M 499 MET cc_start: 0.5744 (mtt) cc_final: 0.5327 (mmt) REVERT: M 523 THR cc_start: 0.8295 (OUTLIER) cc_final: 0.7450 (t) REVERT: M 539 ASN cc_start: 0.7652 (m-40) cc_final: 0.7415 (m-40) REVERT: M 612 MET cc_start: 0.9547 (ttp) cc_final: 0.9331 (ttp) REVERT: M 637 LYS cc_start: 0.9250 (mtpt) cc_final: 0.8976 (mttt) REVERT: M 639 LEU cc_start: 0.8775 (OUTLIER) cc_final: 0.8284 (mt) REVERT: M 640 GLU cc_start: 0.8765 (OUTLIER) cc_final: 0.8366 (mt-10) REVERT: N 434 GLN cc_start: 0.8917 (tt0) cc_final: 0.8655 (mm-40) REVERT: N 454 MET cc_start: 0.9508 (mmm) cc_final: 0.9306 (mmm) REVERT: N 504 ARG cc_start: 0.8021 (ttt180) cc_final: 0.7621 (ttm-80) REVERT: N 574 LYS cc_start: 0.9057 (OUTLIER) cc_final: 0.8756 (tmtt) REVERT: N 580 ILE cc_start: 0.8516 (pt) cc_final: 0.8065 (pt) REVERT: N 588 LEU cc_start: 0.9070 (OUTLIER) cc_final: 0.8780 (tp) REVERT: N 624 ASP cc_start: 0.7424 (OUTLIER) cc_final: 0.7003 (m-30) REVERT: N 639 LEU cc_start: 0.8683 (OUTLIER) cc_final: 0.8326 (mt) REVERT: N 640 GLU cc_start: 0.8723 (OUTLIER) cc_final: 0.8415 (mt-10) REVERT: N 641 LYS cc_start: 0.8587 (mmtt) cc_final: 0.8238 (mmmt) REVERT: O 434 GLN cc_start: 0.8918 (tt0) cc_final: 0.8655 (mm-40) REVERT: O 454 MET cc_start: 0.9508 (mmm) cc_final: 0.9306 (mmm) REVERT: O 504 ARG cc_start: 0.8021 (ttt180) cc_final: 0.7621 (ttm-80) REVERT: O 574 LYS cc_start: 0.9057 (OUTLIER) cc_final: 0.8756 (tmtt) REVERT: O 580 ILE cc_start: 0.8516 (pt) cc_final: 0.8066 (pt) REVERT: O 588 LEU cc_start: 0.9070 (OUTLIER) cc_final: 0.8781 (tp) REVERT: O 624 ASP cc_start: 0.7424 (OUTLIER) cc_final: 0.7003 (m-30) REVERT: O 639 LEU cc_start: 0.8683 (OUTLIER) cc_final: 0.8326 (mt) REVERT: O 640 GLU cc_start: 0.8723 (OUTLIER) cc_final: 0.8415 (mt-10) REVERT: O 641 LYS cc_start: 0.8587 (mmtt) cc_final: 0.8238 (mmmt) REVERT: P 435 ARG cc_start: 0.6238 (ttp-170) cc_final: 0.5938 (ttp-170) REVERT: P 482 LYS cc_start: 0.9164 (OUTLIER) cc_final: 0.8140 (tmtm) REVERT: P 499 MET cc_start: 0.5828 (mtt) cc_final: 0.5534 (mmt) REVERT: P 521 LEU cc_start: 0.6303 (OUTLIER) cc_final: 0.6029 (tp) REVERT: P 574 LYS cc_start: 0.9021 (OUTLIER) cc_final: 0.8789 (ttmt) REVERT: P 580 ILE cc_start: 0.8572 (pt) cc_final: 0.8351 (pt) REVERT: P 588 LEU cc_start: 0.9027 (OUTLIER) cc_final: 0.8737 (tp) REVERT: P 604 LYS cc_start: 0.7744 (mttm) cc_final: 0.7513 (mtpp) REVERT: P 624 ASP cc_start: 0.7234 (OUTLIER) cc_final: 0.6941 (m-30) REVERT: P 637 LYS cc_start: 0.9219 (mtpt) cc_final: 0.8899 (mttm) REVERT: P 639 LEU cc_start: 0.8847 (OUTLIER) cc_final: 0.8608 (mp) REVERT: Q 429 ARG cc_start: 0.5986 (ttm110) cc_final: 0.5674 (tpp-160) REVERT: Q 435 ARG cc_start: 0.6473 (ttp-170) cc_final: 0.6052 (ttt90) REVERT: Q 499 MET cc_start: 0.6143 (mtt) cc_final: 0.5802 (mmt) REVERT: Q 521 LEU cc_start: 0.6738 (OUTLIER) cc_final: 0.6368 (tp) REVERT: Q 523 THR cc_start: 0.8090 (OUTLIER) cc_final: 0.7419 (t) REVERT: Q 554 GLN cc_start: 0.6926 (mm110) cc_final: 0.6511 (mm-40) REVERT: Q 574 LYS cc_start: 0.9055 (OUTLIER) cc_final: 0.8842 (tmtt) REVERT: Q 580 ILE cc_start: 0.8471 (pt) cc_final: 0.8148 (pt) REVERT: Q 616 LEU cc_start: 0.9016 (OUTLIER) cc_final: 0.8734 (tp) REVERT: Q 624 ASP cc_start: 0.7104 (OUTLIER) cc_final: 0.6670 (t70) REVERT: Q 637 LYS cc_start: 0.9148 (mtpt) cc_final: 0.8874 (mttt) REVERT: Q 640 GLU cc_start: 0.8760 (OUTLIER) cc_final: 0.8294 (mt-10) REVERT: Q 641 LYS cc_start: 0.8528 (tttt) cc_final: 0.8244 (mmmt) REVERT: R 434 GLN cc_start: 0.9099 (tt0) cc_final: 0.8840 (mm-40) REVERT: R 466 LYS cc_start: 0.8522 (tptt) cc_final: 0.8172 (mtpp) REVERT: R 504 ARG cc_start: 0.7888 (ttt180) cc_final: 0.7663 (ttm-80) REVERT: R 554 GLN cc_start: 0.7046 (mm110) cc_final: 0.6743 (mm-40) REVERT: R 574 LYS cc_start: 0.9066 (OUTLIER) cc_final: 0.8855 (ttmt) REVERT: R 580 ILE cc_start: 0.8654 (pt) cc_final: 0.8380 (pt) REVERT: R 588 LEU cc_start: 0.8987 (OUTLIER) cc_final: 0.8655 (tp) REVERT: R 641 LYS cc_start: 0.8666 (tttt) cc_final: 0.8305 (mmmt) REVERT: S 434 GLN cc_start: 0.8995 (tt0) cc_final: 0.8706 (mm-40) REVERT: S 462 LYS cc_start: 0.8741 (mtpt) cc_final: 0.8507 (ttpt) REVERT: S 466 LYS cc_start: 0.8541 (tptt) cc_final: 0.8328 (mtpt) REVERT: S 499 MET cc_start: 0.5747 (mtt) cc_final: 0.5328 (mmt) REVERT: S 523 THR cc_start: 0.8297 (OUTLIER) cc_final: 0.7451 (t) REVERT: S 539 ASN cc_start: 0.7652 (m-40) cc_final: 0.7415 (m-40) REVERT: S 612 MET cc_start: 0.9547 (ttp) cc_final: 0.9332 (ttp) REVERT: S 637 LYS cc_start: 0.9250 (mtpt) cc_final: 0.8976 (mttt) REVERT: S 639 LEU cc_start: 0.8775 (OUTLIER) cc_final: 0.8284 (mt) REVERT: S 640 GLU cc_start: 0.8765 (OUTLIER) cc_final: 0.8366 (mt-10) REVERT: T 434 GLN cc_start: 0.8935 (tt0) cc_final: 0.8621 (mm-40) REVERT: T 462 LYS cc_start: 0.8742 (mtpt) cc_final: 0.8508 (ttpt) REVERT: T 466 LYS cc_start: 0.8541 (tptt) cc_final: 0.8328 (mtpt) REVERT: T 499 MET cc_start: 0.5740 (mtt) cc_final: 0.5324 (mmt) REVERT: T 523 THR cc_start: 0.8294 (OUTLIER) cc_final: 0.7448 (t) REVERT: T 539 ASN cc_start: 0.7652 (m-40) cc_final: 0.7415 (m-40) REVERT: T 612 MET cc_start: 0.9547 (ttp) cc_final: 0.9331 (ttp) REVERT: T 637 LYS cc_start: 0.9250 (mtpt) cc_final: 0.8976 (mttt) REVERT: T 639 LEU cc_start: 0.8773 (OUTLIER) cc_final: 0.8286 (mt) REVERT: T 640 GLU cc_start: 0.8766 (OUTLIER) cc_final: 0.8368 (mt-10) REVERT: U 434 GLN cc_start: 0.8918 (tt0) cc_final: 0.8655 (mm-40) REVERT: U 454 MET cc_start: 0.9507 (mmm) cc_final: 0.9306 (mmm) REVERT: U 504 ARG cc_start: 0.8023 (ttt180) cc_final: 0.7622 (ttm-80) REVERT: U 574 LYS cc_start: 0.9056 (OUTLIER) cc_final: 0.8755 (tmtt) REVERT: U 580 ILE cc_start: 0.8514 (pt) cc_final: 0.8064 (pt) REVERT: U 588 LEU cc_start: 0.9071 (OUTLIER) cc_final: 0.8785 (tp) REVERT: U 624 ASP cc_start: 0.7422 (OUTLIER) cc_final: 0.7001 (m-30) REVERT: U 639 LEU cc_start: 0.8683 (OUTLIER) cc_final: 0.8327 (mt) REVERT: U 640 GLU cc_start: 0.8723 (OUTLIER) cc_final: 0.8415 (mt-10) REVERT: U 641 LYS cc_start: 0.8586 (mmtt) cc_final: 0.8238 (mmmt) REVERT: V 435 ARG cc_start: 0.6242 (ttp-170) cc_final: 0.5939 (ttp-170) REVERT: V 482 LYS cc_start: 0.9164 (OUTLIER) cc_final: 0.8293 (tmtm) REVERT: V 499 MET cc_start: 0.5816 (mtt) cc_final: 0.5524 (mmt) REVERT: V 521 LEU cc_start: 0.6304 (OUTLIER) cc_final: 0.6031 (tp) REVERT: V 574 LYS cc_start: 0.9021 (OUTLIER) cc_final: 0.8789 (ttmt) REVERT: V 580 ILE cc_start: 0.8577 (pt) cc_final: 0.8356 (pt) REVERT: V 588 LEU cc_start: 0.9025 (OUTLIER) cc_final: 0.8734 (tp) REVERT: V 604 LYS cc_start: 0.7745 (mttm) cc_final: 0.7514 (mtpp) REVERT: V 611 MET cc_start: 0.9417 (OUTLIER) cc_final: 0.9216 (mmm) REVERT: V 624 ASP cc_start: 0.7253 (OUTLIER) cc_final: 0.6956 (m-30) REVERT: V 637 LYS cc_start: 0.9218 (mtpt) cc_final: 0.8898 (mttm) REVERT: V 639 LEU cc_start: 0.8847 (OUTLIER) cc_final: 0.8608 (mp) REVERT: W 429 ARG cc_start: 0.5989 (ttm110) cc_final: 0.5678 (tpp-160) REVERT: W 435 ARG cc_start: 0.6472 (ttp-170) cc_final: 0.6051 (ttt90) REVERT: W 499 MET cc_start: 0.6137 (mtt) cc_final: 0.5798 (mmt) REVERT: W 521 LEU cc_start: 0.6738 (OUTLIER) cc_final: 0.6373 (tp) REVERT: W 523 THR cc_start: 0.8087 (OUTLIER) cc_final: 0.7417 (t) REVERT: W 554 GLN cc_start: 0.6927 (mm110) cc_final: 0.6512 (mm-40) REVERT: W 574 LYS cc_start: 0.9057 (OUTLIER) cc_final: 0.8844 (tmtt) REVERT: W 580 ILE cc_start: 0.8471 (pt) cc_final: 0.8149 (pt) REVERT: W 616 LEU cc_start: 0.9016 (OUTLIER) cc_final: 0.8736 (tp) REVERT: W 624 ASP cc_start: 0.7100 (OUTLIER) cc_final: 0.6662 (t70) REVERT: W 637 LYS cc_start: 0.9148 (mtpt) cc_final: 0.8874 (mttt) REVERT: W 640 GLU cc_start: 0.8758 (OUTLIER) cc_final: 0.8294 (mt-10) REVERT: W 641 LYS cc_start: 0.8517 (tttt) cc_final: 0.8228 (mmmt) REVERT: X 434 GLN cc_start: 0.9099 (tt0) cc_final: 0.8840 (mm-40) REVERT: X 466 LYS cc_start: 0.8521 (tptt) cc_final: 0.8171 (mtpp) REVERT: X 504 ARG cc_start: 0.7886 (ttt180) cc_final: 0.7662 (ttm-80) REVERT: X 554 GLN cc_start: 0.7045 (mm110) cc_final: 0.6742 (mm-40) REVERT: X 574 LYS cc_start: 0.9067 (OUTLIER) cc_final: 0.8855 (ttmt) REVERT: X 580 ILE cc_start: 0.8655 (pt) cc_final: 0.8382 (pt) REVERT: X 588 LEU cc_start: 0.8987 (OUTLIER) cc_final: 0.8655 (tp) REVERT: X 641 LYS cc_start: 0.8666 (tttt) cc_final: 0.8305 (mmmt) REVERT: Y 434 GLN cc_start: 0.9099 (tt0) cc_final: 0.8841 (mm-40) REVERT: Y 466 LYS cc_start: 0.8522 (tptt) cc_final: 0.8173 (mtpp) REVERT: Y 504 ARG cc_start: 0.7888 (ttt180) cc_final: 0.7662 (ttm-80) REVERT: Y 554 GLN cc_start: 0.7045 (mm110) cc_final: 0.6744 (mm-40) REVERT: Y 574 LYS cc_start: 0.9066 (OUTLIER) cc_final: 0.8854 (ttmt) REVERT: Y 580 ILE cc_start: 0.8654 (pt) cc_final: 0.8379 (pt) REVERT: Y 588 LEU cc_start: 0.8987 (OUTLIER) cc_final: 0.8653 (tp) REVERT: Y 641 LYS cc_start: 0.8665 (tttt) cc_final: 0.8300 (mmmt) REVERT: Z 434 GLN cc_start: 0.8995 (tt0) cc_final: 0.8706 (mm-40) REVERT: Z 462 LYS cc_start: 0.8741 (mtpt) cc_final: 0.8508 (ttpt) REVERT: Z 466 LYS cc_start: 0.8541 (tptt) cc_final: 0.8328 (mtpt) REVERT: Z 499 MET cc_start: 0.5746 (mtt) cc_final: 0.5327 (mmt) REVERT: Z 523 THR cc_start: 0.8297 (OUTLIER) cc_final: 0.7452 (t) REVERT: Z 539 ASN cc_start: 0.7651 (m-40) cc_final: 0.7415 (m-40) REVERT: Z 612 MET cc_start: 0.9547 (ttp) cc_final: 0.9332 (ttp) REVERT: Z 637 LYS cc_start: 0.9250 (mtpt) cc_final: 0.8976 (mttt) REVERT: Z 639 LEU cc_start: 0.8775 (OUTLIER) cc_final: 0.8284 (mt) REVERT: Z 640 GLU cc_start: 0.8765 (OUTLIER) cc_final: 0.8366 (mt-10) REVERT: 1 434 GLN cc_start: 0.8918 (tt0) cc_final: 0.8655 (mm-40) REVERT: 1 454 MET cc_start: 0.9508 (mmm) cc_final: 0.9307 (mmm) REVERT: 1 504 ARG cc_start: 0.8021 (ttt180) cc_final: 0.7621 (ttm-80) REVERT: 1 574 LYS cc_start: 0.9057 (OUTLIER) cc_final: 0.8756 (tmtt) REVERT: 1 580 ILE cc_start: 0.8516 (pt) cc_final: 0.8066 (pt) REVERT: 1 588 LEU cc_start: 0.9070 (OUTLIER) cc_final: 0.8781 (tp) REVERT: 1 624 ASP cc_start: 0.7423 (OUTLIER) cc_final: 0.7003 (m-30) REVERT: 1 639 LEU cc_start: 0.8683 (OUTLIER) cc_final: 0.8326 (mt) REVERT: 1 640 GLU cc_start: 0.8723 (OUTLIER) cc_final: 0.8415 (mt-10) REVERT: 1 641 LYS cc_start: 0.8587 (mmtt) cc_final: 0.8238 (mmmt) REVERT: 2 435 ARG cc_start: 0.6235 (ttp-170) cc_final: 0.5935 (ttp-170) REVERT: 2 482 LYS cc_start: 0.9163 (OUTLIER) cc_final: 0.8140 (tmtm) REVERT: 2 499 MET cc_start: 0.5813 (mtt) cc_final: 0.5523 (mmt) REVERT: 2 521 LEU cc_start: 0.6302 (OUTLIER) cc_final: 0.6028 (tp) REVERT: 2 574 LYS cc_start: 0.9021 (OUTLIER) cc_final: 0.8789 (ttmt) REVERT: 2 580 ILE cc_start: 0.8575 (pt) cc_final: 0.8354 (pt) REVERT: 2 588 LEU cc_start: 0.9024 (OUTLIER) cc_final: 0.8734 (tp) REVERT: 2 604 LYS cc_start: 0.7744 (mttm) cc_final: 0.7513 (mtpp) REVERT: 2 624 ASP cc_start: 0.7255 (OUTLIER) cc_final: 0.6956 (m-30) REVERT: 2 637 LYS cc_start: 0.9219 (mtpt) cc_final: 0.8900 (mttm) REVERT: 2 639 LEU cc_start: 0.8847 (OUTLIER) cc_final: 0.8608 (mp) REVERT: 3 429 ARG cc_start: 0.5981 (ttm110) cc_final: 0.5647 (tpp-160) REVERT: 3 434 GLN cc_start: 0.9028 (tt0) cc_final: 0.8736 (mm-40) REVERT: 3 435 ARG cc_start: 0.6479 (ttp-170) cc_final: 0.6060 (ttt90) REVERT: 3 499 MET cc_start: 0.6144 (mtt) cc_final: 0.5802 (mmt) REVERT: 3 521 LEU cc_start: 0.6737 (OUTLIER) cc_final: 0.6363 (tp) REVERT: 3 523 THR cc_start: 0.8087 (OUTLIER) cc_final: 0.7417 (t) REVERT: 3 554 GLN cc_start: 0.6925 (mm110) cc_final: 0.6511 (mm-40) REVERT: 3 574 LYS cc_start: 0.9055 (OUTLIER) cc_final: 0.8842 (tmtt) REVERT: 3 580 ILE cc_start: 0.8475 (pt) cc_final: 0.8151 (pt) REVERT: 3 616 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8733 (tp) REVERT: 3 624 ASP cc_start: 0.7102 (OUTLIER) cc_final: 0.6668 (t70) REVERT: 3 637 LYS cc_start: 0.9148 (mtpt) cc_final: 0.8875 (mttt) REVERT: 3 640 GLU cc_start: 0.8760 (OUTLIER) cc_final: 0.8294 (mt-10) REVERT: 3 641 LYS cc_start: 0.8528 (tttt) cc_final: 0.8244 (mmmt) REVERT: 4 435 ARG cc_start: 0.6237 (ttp-170) cc_final: 0.5937 (ttp-170) REVERT: 4 482 LYS cc_start: 0.9163 (OUTLIER) cc_final: 0.8142 (tmtm) REVERT: 4 499 MET cc_start: 0.5830 (mtt) cc_final: 0.5536 (mmt) REVERT: 4 521 LEU cc_start: 0.6300 (OUTLIER) cc_final: 0.6028 (tp) REVERT: 4 574 LYS cc_start: 0.9021 (OUTLIER) cc_final: 0.8789 (ttmt) REVERT: 4 580 ILE cc_start: 0.8573 (pt) cc_final: 0.8352 (pt) REVERT: 4 588 LEU cc_start: 0.9026 (OUTLIER) cc_final: 0.8736 (tp) REVERT: 4 604 LYS cc_start: 0.7746 (mttm) cc_final: 0.7513 (mtpp) REVERT: 4 611 MET cc_start: 0.9418 (OUTLIER) cc_final: 0.9217 (mmm) REVERT: 4 624 ASP cc_start: 0.7234 (OUTLIER) cc_final: 0.6941 (m-30) REVERT: 4 637 LYS cc_start: 0.9218 (mtpt) cc_final: 0.8899 (mttm) REVERT: 4 639 LEU cc_start: 0.8847 (OUTLIER) cc_final: 0.8607 (mp) REVERT: 5 429 ARG cc_start: 0.5978 (ttm110) cc_final: 0.5648 (tpp-160) REVERT: 5 434 GLN cc_start: 0.9028 (tt0) cc_final: 0.8735 (mm-40) REVERT: 5 435 ARG cc_start: 0.6479 (ttp-170) cc_final: 0.6058 (ttt90) REVERT: 5 499 MET cc_start: 0.6142 (mtt) cc_final: 0.5800 (mmt) REVERT: 5 521 LEU cc_start: 0.6736 (OUTLIER) cc_final: 0.6361 (tp) REVERT: 5 523 THR cc_start: 0.8087 (OUTLIER) cc_final: 0.7416 (t) REVERT: 5 554 GLN cc_start: 0.6924 (mm110) cc_final: 0.6510 (mm-40) REVERT: 5 574 LYS cc_start: 0.9056 (OUTLIER) cc_final: 0.8843 (tmtt) REVERT: 5 580 ILE cc_start: 0.8474 (pt) cc_final: 0.8151 (pt) REVERT: 5 616 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8734 (tp) REVERT: 5 624 ASP cc_start: 0.7101 (OUTLIER) cc_final: 0.6667 (t70) REVERT: 5 637 LYS cc_start: 0.9149 (mtpt) cc_final: 0.8875 (mttt) REVERT: 5 640 GLU cc_start: 0.8759 (OUTLIER) cc_final: 0.8293 (mt-10) REVERT: 5 641 LYS cc_start: 0.8529 (tttt) cc_final: 0.8243 (mmmt) REVERT: 6 434 GLN cc_start: 0.9098 (tt0) cc_final: 0.8840 (mm-40) REVERT: 6 466 LYS cc_start: 0.8523 (tptt) cc_final: 0.8172 (mtpp) REVERT: 6 504 ARG cc_start: 0.7888 (ttt180) cc_final: 0.7663 (ttm-80) REVERT: 6 554 GLN cc_start: 0.7045 (mm110) cc_final: 0.6747 (mm-40) REVERT: 6 574 LYS cc_start: 0.9066 (OUTLIER) cc_final: 0.8853 (ttmt) REVERT: 6 580 ILE cc_start: 0.8654 (pt) cc_final: 0.8378 (pt) REVERT: 6 588 LEU cc_start: 0.8988 (OUTLIER) cc_final: 0.8653 (tp) REVERT: 6 641 LYS cc_start: 0.8666 (tttt) cc_final: 0.8301 (mmmt) REVERT: 7 434 GLN cc_start: 0.8929 (tt0) cc_final: 0.8626 (mm-40) REVERT: 7 462 LYS cc_start: 0.8740 (mtpt) cc_final: 0.8507 (ttpt) REVERT: 7 466 LYS cc_start: 0.8541 (tptt) cc_final: 0.8328 (mtpt) REVERT: 7 499 MET cc_start: 0.5735 (mtt) cc_final: 0.5329 (mmt) REVERT: 7 523 THR cc_start: 0.8295 (OUTLIER) cc_final: 0.7448 (t) REVERT: 7 539 ASN cc_start: 0.7652 (m-40) cc_final: 0.7413 (m-40) REVERT: 7 612 MET cc_start: 0.9548 (ttp) cc_final: 0.9332 (ttp) REVERT: 7 637 LYS cc_start: 0.9249 (mtpt) cc_final: 0.8976 (mttt) REVERT: 7 639 LEU cc_start: 0.8773 (OUTLIER) cc_final: 0.8285 (mt) REVERT: 7 640 GLU cc_start: 0.8765 (OUTLIER) cc_final: 0.8370 (mt-10) REVERT: 8 434 GLN cc_start: 0.8917 (tt0) cc_final: 0.8655 (mm-40) REVERT: 8 454 MET cc_start: 0.9507 (mmm) cc_final: 0.9306 (mmm) REVERT: 8 504 ARG cc_start: 0.8022 (ttt180) cc_final: 0.7621 (ttm-80) REVERT: 8 574 LYS cc_start: 0.9057 (OUTLIER) cc_final: 0.8756 (tmtt) REVERT: 8 580 ILE cc_start: 0.8517 (pt) cc_final: 0.8066 (pt) REVERT: 8 588 LEU cc_start: 0.9070 (OUTLIER) cc_final: 0.8779 (tp) REVERT: 8 624 ASP cc_start: 0.7422 (OUTLIER) cc_final: 0.7002 (m-30) REVERT: 8 639 LEU cc_start: 0.8683 (OUTLIER) cc_final: 0.8325 (mt) REVERT: 8 640 GLU cc_start: 0.8722 (OUTLIER) cc_final: 0.8414 (mt-10) REVERT: 8 641 LYS cc_start: 0.8586 (mmtt) cc_final: 0.8238 (mmmt) REVERT: 9 434 GLN cc_start: 0.8917 (tt0) cc_final: 0.8655 (mm-40) REVERT: 9 454 MET cc_start: 0.9508 (mmm) cc_final: 0.9308 (mmm) REVERT: 9 504 ARG cc_start: 0.8023 (ttt180) cc_final: 0.7621 (ttm-80) REVERT: 9 574 LYS cc_start: 0.9057 (OUTLIER) cc_final: 0.8755 (tmtt) REVERT: 9 580 ILE cc_start: 0.8516 (pt) cc_final: 0.8066 (pt) REVERT: 9 588 LEU cc_start: 0.9071 (OUTLIER) cc_final: 0.8784 (tp) REVERT: 9 624 ASP cc_start: 0.7423 (OUTLIER) cc_final: 0.7003 (m-30) REVERT: 9 639 LEU cc_start: 0.8683 (OUTLIER) cc_final: 0.8326 (mt) REVERT: 9 640 GLU cc_start: 0.8723 (OUTLIER) cc_final: 0.8416 (mt-10) REVERT: 9 641 LYS cc_start: 0.8585 (mmtt) cc_final: 0.8236 (mmmt) REVERT: a 435 ARG cc_start: 0.6245 (ttp-170) cc_final: 0.5941 (ttp-170) REVERT: a 482 LYS cc_start: 0.9164 (OUTLIER) cc_final: 0.8294 (tmtm) REVERT: a 499 MET cc_start: 0.5830 (mtt) cc_final: 0.5535 (mmt) REVERT: a 521 LEU cc_start: 0.6304 (OUTLIER) cc_final: 0.6029 (tp) REVERT: a 574 LYS cc_start: 0.9021 (OUTLIER) cc_final: 0.8788 (ttmt) REVERT: a 580 ILE cc_start: 0.8575 (pt) cc_final: 0.8355 (pt) REVERT: a 588 LEU cc_start: 0.9026 (OUTLIER) cc_final: 0.8736 (tp) REVERT: a 604 LYS cc_start: 0.7742 (mttm) cc_final: 0.7510 (mtpp) REVERT: a 611 MET cc_start: 0.9416 (OUTLIER) cc_final: 0.9215 (mmm) REVERT: a 624 ASP cc_start: 0.7235 (OUTLIER) cc_final: 0.6943 (m-30) REVERT: a 637 LYS cc_start: 0.9218 (mtpt) cc_final: 0.8898 (mttm) REVERT: a 639 LEU cc_start: 0.8847 (OUTLIER) cc_final: 0.8609 (mp) REVERT: b 429 ARG cc_start: 0.5984 (ttm110) cc_final: 0.5677 (tpp-160) REVERT: b 435 ARG cc_start: 0.6478 (ttp-170) cc_final: 0.6059 (ttt90) REVERT: b 499 MET cc_start: 0.6139 (mtt) cc_final: 0.5799 (mmt) REVERT: b 521 LEU cc_start: 0.6736 (OUTLIER) cc_final: 0.6365 (tp) REVERT: b 523 THR cc_start: 0.8085 (OUTLIER) cc_final: 0.7415 (t) REVERT: b 554 GLN cc_start: 0.6923 (mm110) cc_final: 0.6509 (mm-40) REVERT: b 574 LYS cc_start: 0.9056 (OUTLIER) cc_final: 0.8844 (tmtt) REVERT: b 580 ILE cc_start: 0.8475 (pt) cc_final: 0.8151 (pt) REVERT: b 616 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8736 (tp) REVERT: b 624 ASP cc_start: 0.7099 (OUTLIER) cc_final: 0.6662 (t70) REVERT: b 637 LYS cc_start: 0.9149 (mtpt) cc_final: 0.8875 (mttt) REVERT: b 640 GLU cc_start: 0.8759 (OUTLIER) cc_final: 0.8296 (mt-10) REVERT: b 641 LYS cc_start: 0.8516 (tttt) cc_final: 0.8228 (mmmt) REVERT: c 434 GLN cc_start: 0.9099 (tt0) cc_final: 0.8841 (mm-40) REVERT: c 466 LYS cc_start: 0.8522 (tptt) cc_final: 0.8171 (mtpp) REVERT: c 504 ARG cc_start: 0.7888 (ttt180) cc_final: 0.7662 (ttm-80) REVERT: c 554 GLN cc_start: 0.7044 (mm110) cc_final: 0.6745 (mm-40) REVERT: c 574 LYS cc_start: 0.9067 (OUTLIER) cc_final: 0.8854 (ttmt) REVERT: c 580 ILE cc_start: 0.8655 (pt) cc_final: 0.8380 (pt) REVERT: c 588 LEU cc_start: 0.8988 (OUTLIER) cc_final: 0.8652 (tp) REVERT: c 641 LYS cc_start: 0.8666 (tttt) cc_final: 0.8300 (mmmt) REVERT: d 434 GLN cc_start: 0.8996 (tt0) cc_final: 0.8707 (mm-40) REVERT: d 462 LYS cc_start: 0.8741 (mtpt) cc_final: 0.8508 (ttpt) REVERT: d 466 LYS cc_start: 0.8541 (tptt) cc_final: 0.8327 (mtpt) REVERT: d 499 MET cc_start: 0.5746 (mtt) cc_final: 0.5326 (mmt) REVERT: d 523 THR cc_start: 0.8296 (OUTLIER) cc_final: 0.7449 (t) REVERT: d 539 ASN cc_start: 0.7652 (m-40) cc_final: 0.7416 (m-40) REVERT: d 612 MET cc_start: 0.9548 (ttp) cc_final: 0.9331 (ttp) REVERT: d 637 LYS cc_start: 0.9249 (mtpt) cc_final: 0.8976 (mttt) REVERT: d 639 LEU cc_start: 0.8773 (OUTLIER) cc_final: 0.8285 (mt) REVERT: d 640 GLU cc_start: 0.8765 (OUTLIER) cc_final: 0.8366 (mt-10) REVERT: e 434 GLN cc_start: 0.8996 (tt0) cc_final: 0.8707 (mm-40) REVERT: e 462 LYS cc_start: 0.8741 (mtpt) cc_final: 0.8508 (ttpt) REVERT: e 466 LYS cc_start: 0.8541 (tptt) cc_final: 0.8327 (mtpt) REVERT: e 499 MET cc_start: 0.5746 (mtt) cc_final: 0.5326 (mmt) REVERT: e 523 THR cc_start: 0.8297 (OUTLIER) cc_final: 0.7450 (t) REVERT: e 539 ASN cc_start: 0.7652 (m-40) cc_final: 0.7415 (m-40) REVERT: e 612 MET cc_start: 0.9548 (ttp) cc_final: 0.9331 (ttp) REVERT: e 637 LYS cc_start: 0.9249 (mtpt) cc_final: 0.8976 (mttt) REVERT: e 639 LEU cc_start: 0.8773 (OUTLIER) cc_final: 0.8285 (mt) REVERT: e 640 GLU cc_start: 0.8764 (OUTLIER) cc_final: 0.8365 (mt-10) REVERT: f 434 GLN cc_start: 0.8917 (tt0) cc_final: 0.8655 (mm-40) REVERT: f 454 MET cc_start: 0.9508 (mmm) cc_final: 0.9308 (mmm) REVERT: f 504 ARG cc_start: 0.8023 (ttt180) cc_final: 0.7621 (ttm-80) REVERT: f 574 LYS cc_start: 0.9057 (OUTLIER) cc_final: 0.8755 (tmtt) REVERT: f 580 ILE cc_start: 0.8517 (pt) cc_final: 0.8066 (pt) REVERT: f 588 LEU cc_start: 0.9071 (OUTLIER) cc_final: 0.8784 (tp) REVERT: f 624 ASP cc_start: 0.7423 (OUTLIER) cc_final: 0.7003 (m-30) REVERT: f 639 LEU cc_start: 0.8683 (OUTLIER) cc_final: 0.8326 (mt) REVERT: f 640 GLU cc_start: 0.8723 (OUTLIER) cc_final: 0.8416 (mt-10) REVERT: f 641 LYS cc_start: 0.8585 (mmtt) cc_final: 0.8237 (mmmt) REVERT: g 435 ARG cc_start: 0.6242 (ttp-170) cc_final: 0.5939 (ttp-170) REVERT: g 482 LYS cc_start: 0.9164 (OUTLIER) cc_final: 0.8293 (tmtm) REVERT: g 499 MET cc_start: 0.5817 (mtt) cc_final: 0.5524 (mmt) REVERT: g 521 LEU cc_start: 0.6303 (OUTLIER) cc_final: 0.6028 (tp) REVERT: g 574 LYS cc_start: 0.9021 (OUTLIER) cc_final: 0.8788 (ttmt) REVERT: g 580 ILE cc_start: 0.8578 (pt) cc_final: 0.8357 (pt) REVERT: g 588 LEU cc_start: 0.9024 (OUTLIER) cc_final: 0.8733 (tp) REVERT: g 604 LYS cc_start: 0.7742 (mttm) cc_final: 0.7511 (mtpp) REVERT: g 611 MET cc_start: 0.9416 (OUTLIER) cc_final: 0.9216 (mmm) REVERT: g 624 ASP cc_start: 0.7254 (OUTLIER) cc_final: 0.6956 (m-30) REVERT: g 637 LYS cc_start: 0.9218 (mtpt) cc_final: 0.8899 (mttm) REVERT: g 639 LEU cc_start: 0.8847 (OUTLIER) cc_final: 0.8608 (mp) REVERT: h 429 ARG cc_start: 0.5982 (ttm110) cc_final: 0.5648 (tpp-160) REVERT: h 434 GLN cc_start: 0.9028 (tt0) cc_final: 0.8735 (mm-40) REVERT: h 435 ARG cc_start: 0.6479 (ttp-170) cc_final: 0.6059 (ttt90) REVERT: h 499 MET cc_start: 0.6140 (mtt) cc_final: 0.5798 (mmt) REVERT: h 521 LEU cc_start: 0.6737 (OUTLIER) cc_final: 0.6365 (tp) REVERT: h 523 THR cc_start: 0.8084 (OUTLIER) cc_final: 0.7415 (t) REVERT: h 554 GLN cc_start: 0.6924 (mm110) cc_final: 0.6510 (mm-40) REVERT: h 574 LYS cc_start: 0.9056 (OUTLIER) cc_final: 0.8843 (tmtt) REVERT: h 580 ILE cc_start: 0.8476 (pt) cc_final: 0.8152 (pt) REVERT: h 616 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8735 (tp) REVERT: h 624 ASP cc_start: 0.7098 (OUTLIER) cc_final: 0.6661 (t70) REVERT: h 637 LYS cc_start: 0.9149 (mtpt) cc_final: 0.8875 (mttt) REVERT: h 640 GLU cc_start: 0.8759 (OUTLIER) cc_final: 0.8295 (mt-10) REVERT: h 641 LYS cc_start: 0.8515 (tttt) cc_final: 0.8227 (mmmt) REVERT: i 434 GLN cc_start: 0.9099 (tt0) cc_final: 0.8841 (mm-40) REVERT: i 466 LYS cc_start: 0.8522 (tptt) cc_final: 0.8171 (mtpp) REVERT: i 504 ARG cc_start: 0.7889 (ttt180) cc_final: 0.7663 (ttm-80) REVERT: i 554 GLN cc_start: 0.7044 (mm110) cc_final: 0.6743 (mm-40) REVERT: i 574 LYS cc_start: 0.9067 (OUTLIER) cc_final: 0.8854 (ttmt) REVERT: i 580 ILE cc_start: 0.8655 (pt) cc_final: 0.8380 (pt) REVERT: i 588 LEU cc_start: 0.8988 (OUTLIER) cc_final: 0.8652 (tp) REVERT: i 641 LYS cc_start: 0.8666 (tttt) cc_final: 0.8300 (mmmt) REVERT: j 434 GLN cc_start: 0.9099 (tt0) cc_final: 0.8840 (mm-40) REVERT: j 466 LYS cc_start: 0.8521 (tptt) cc_final: 0.8171 (mtpp) REVERT: j 504 ARG cc_start: 0.7886 (ttt180) cc_final: 0.7661 (ttm-80) REVERT: j 554 GLN cc_start: 0.7045 (mm110) cc_final: 0.6746 (mm-40) REVERT: j 574 LYS cc_start: 0.9067 (OUTLIER) cc_final: 0.8854 (ttmt) REVERT: j 580 ILE cc_start: 0.8655 (pt) cc_final: 0.8380 (pt) REVERT: j 588 LEU cc_start: 0.8987 (OUTLIER) cc_final: 0.8653 (tp) REVERT: j 641 LYS cc_start: 0.8666 (tttt) cc_final: 0.8300 (mmmt) REVERT: k 434 GLN cc_start: 0.8949 (tt0) cc_final: 0.8658 (mm-40) REVERT: k 462 LYS cc_start: 0.8742 (mtpt) cc_final: 0.8509 (ttpt) REVERT: k 466 LYS cc_start: 0.8541 (tptt) cc_final: 0.8327 (mtpt) REVERT: k 499 MET cc_start: 0.5736 (mtt) cc_final: 0.5330 (mmt) REVERT: k 523 THR cc_start: 0.8296 (OUTLIER) cc_final: 0.7449 (t) REVERT: k 539 ASN cc_start: 0.7652 (m-40) cc_final: 0.7414 (m-40) REVERT: k 612 MET cc_start: 0.9548 (ttp) cc_final: 0.9333 (ttp) REVERT: k 637 LYS cc_start: 0.9250 (mtpt) cc_final: 0.8977 (mttt) REVERT: k 639 LEU cc_start: 0.8774 (OUTLIER) cc_final: 0.8286 (mt) REVERT: k 640 GLU cc_start: 0.8765 (OUTLIER) cc_final: 0.8371 (mt-10) REVERT: l 434 GLN cc_start: 0.8918 (tt0) cc_final: 0.8655 (mm-40) REVERT: l 454 MET cc_start: 0.9507 (mmm) cc_final: 0.9306 (mmm) REVERT: l 504 ARG cc_start: 0.8023 (ttt180) cc_final: 0.7621 (ttm-80) REVERT: l 574 LYS cc_start: 0.9056 (OUTLIER) cc_final: 0.8755 (tmtt) REVERT: l 580 ILE cc_start: 0.8515 (pt) cc_final: 0.8064 (pt) REVERT: l 588 LEU cc_start: 0.9071 (OUTLIER) cc_final: 0.8785 (tp) REVERT: l 624 ASP cc_start: 0.7422 (OUTLIER) cc_final: 0.7002 (m-30) REVERT: l 639 LEU cc_start: 0.8683 (OUTLIER) cc_final: 0.8327 (mt) REVERT: l 640 GLU cc_start: 0.8723 (OUTLIER) cc_final: 0.8416 (mt-10) REVERT: l 641 LYS cc_start: 0.8586 (mmtt) cc_final: 0.8238 (mmmt) REVERT: m 435 ARG cc_start: 0.6243 (ttp-170) cc_final: 0.5939 (ttp-170) REVERT: m 482 LYS cc_start: 0.9164 (OUTLIER) cc_final: 0.8293 (tmtm) REVERT: m 499 MET cc_start: 0.5815 (mtt) cc_final: 0.5524 (mmt) REVERT: m 521 LEU cc_start: 0.6304 (OUTLIER) cc_final: 0.6031 (tp) REVERT: m 574 LYS cc_start: 0.9021 (OUTLIER) cc_final: 0.8789 (ttmt) REVERT: m 580 ILE cc_start: 0.8576 (pt) cc_final: 0.8356 (pt) REVERT: m 588 LEU cc_start: 0.9025 (OUTLIER) cc_final: 0.8735 (tp) REVERT: m 604 LYS cc_start: 0.7745 (mttm) cc_final: 0.7513 (mtpp) REVERT: m 611 MET cc_start: 0.9417 (OUTLIER) cc_final: 0.9216 (mmm) REVERT: m 624 ASP cc_start: 0.7255 (OUTLIER) cc_final: 0.6957 (m-30) REVERT: m 637 LYS cc_start: 0.9218 (mtpt) cc_final: 0.8898 (mttm) REVERT: m 639 LEU cc_start: 0.8847 (OUTLIER) cc_final: 0.8609 (mp) REVERT: n 429 ARG cc_start: 0.5978 (ttm110) cc_final: 0.5647 (tpp-160) REVERT: n 434 GLN cc_start: 0.9029 (tt0) cc_final: 0.8735 (mm-40) REVERT: n 435 ARG cc_start: 0.6480 (ttp-170) cc_final: 0.6058 (ttt90) REVERT: n 499 MET cc_start: 0.6138 (mtt) cc_final: 0.5798 (mmt) REVERT: n 521 LEU cc_start: 0.6735 (OUTLIER) cc_final: 0.6367 (tp) REVERT: n 523 THR cc_start: 0.8084 (OUTLIER) cc_final: 0.7414 (t) REVERT: n 554 GLN cc_start: 0.6925 (mm110) cc_final: 0.6511 (mm-40) REVERT: n 574 LYS cc_start: 0.9057 (OUTLIER) cc_final: 0.8845 (tmtt) REVERT: n 580 ILE cc_start: 0.8474 (pt) cc_final: 0.8151 (pt) REVERT: n 616 LEU cc_start: 0.9016 (OUTLIER) cc_final: 0.8735 (tp) REVERT: n 624 ASP cc_start: 0.7099 (OUTLIER) cc_final: 0.6661 (t70) REVERT: n 637 LYS cc_start: 0.9147 (mtpt) cc_final: 0.8874 (mttt) REVERT: n 640 GLU cc_start: 0.8758 (OUTLIER) cc_final: 0.8294 (mt-10) REVERT: n 641 LYS cc_start: 0.8517 (tttt) cc_final: 0.8228 (mmmt) REVERT: o 435 ARG cc_start: 0.6245 (ttp-170) cc_final: 0.5942 (ttp-170) REVERT: o 482 LYS cc_start: 0.9164 (OUTLIER) cc_final: 0.8294 (tmtm) REVERT: o 499 MET cc_start: 0.5830 (mtt) cc_final: 0.5535 (mmt) REVERT: o 521 LEU cc_start: 0.6304 (OUTLIER) cc_final: 0.6029 (tp) REVERT: o 574 LYS cc_start: 0.9021 (OUTLIER) cc_final: 0.8788 (ttmt) REVERT: o 580 ILE cc_start: 0.8575 (pt) cc_final: 0.8354 (pt) REVERT: o 588 LEU cc_start: 0.9026 (OUTLIER) cc_final: 0.8736 (tp) REVERT: o 604 LYS cc_start: 0.7742 (mttm) cc_final: 0.7510 (mtpp) REVERT: o 611 MET cc_start: 0.9416 (OUTLIER) cc_final: 0.9215 (mmm) REVERT: o 624 ASP cc_start: 0.7235 (OUTLIER) cc_final: 0.6942 (m-30) REVERT: o 637 LYS cc_start: 0.9218 (mtpt) cc_final: 0.8898 (mttm) REVERT: o 639 LEU cc_start: 0.8847 (OUTLIER) cc_final: 0.8609 (mp) REVERT: p 429 ARG cc_start: 0.5982 (ttm110) cc_final: 0.5648 (tpp-160) REVERT: p 434 GLN cc_start: 0.9028 (tt0) cc_final: 0.8735 (mm-40) REVERT: p 435 ARG cc_start: 0.6479 (ttp-170) cc_final: 0.6059 (ttt90) REVERT: p 499 MET cc_start: 0.6140 (mtt) cc_final: 0.5798 (mmt) REVERT: p 521 LEU cc_start: 0.6736 (OUTLIER) cc_final: 0.6365 (tp) REVERT: p 523 THR cc_start: 0.8084 (OUTLIER) cc_final: 0.7415 (t) REVERT: p 554 GLN cc_start: 0.6923 (mm110) cc_final: 0.6509 (mm-40) REVERT: p 574 LYS cc_start: 0.9056 (OUTLIER) cc_final: 0.8844 (tmtt) REVERT: p 580 ILE cc_start: 0.8475 (pt) cc_final: 0.8152 (pt) REVERT: p 616 LEU cc_start: 0.9016 (OUTLIER) cc_final: 0.8736 (tp) REVERT: p 624 ASP cc_start: 0.7099 (OUTLIER) cc_final: 0.6661 (t70) REVERT: p 637 LYS cc_start: 0.9149 (mtpt) cc_final: 0.8875 (mttt) REVERT: p 640 GLU cc_start: 0.8760 (OUTLIER) cc_final: 0.8295 (mt-10) REVERT: p 641 LYS cc_start: 0.8516 (tttt) cc_final: 0.8227 (mmmt) REVERT: q 434 GLN cc_start: 0.9099 (tt0) cc_final: 0.8840 (mm-40) REVERT: q 466 LYS cc_start: 0.8521 (tptt) cc_final: 0.8171 (mtpp) REVERT: q 504 ARG cc_start: 0.7889 (ttt180) cc_final: 0.7663 (ttm-80) REVERT: q 554 GLN cc_start: 0.7044 (mm110) cc_final: 0.6745 (mm-40) REVERT: q 574 LYS cc_start: 0.9067 (OUTLIER) cc_final: 0.8854 (ttmt) REVERT: q 580 ILE cc_start: 0.8655 (pt) cc_final: 0.8380 (pt) REVERT: q 588 LEU cc_start: 0.8988 (OUTLIER) cc_final: 0.8653 (tp) REVERT: q 641 LYS cc_start: 0.8666 (tttt) cc_final: 0.8301 (mmmt) REVERT: r 434 GLN cc_start: 0.8949 (tt0) cc_final: 0.8659 (mm-40) REVERT: r 462 LYS cc_start: 0.8741 (mtpt) cc_final: 0.8508 (ttpt) REVERT: r 466 LYS cc_start: 0.8541 (tptt) cc_final: 0.8327 (mtpt) REVERT: r 499 MET cc_start: 0.5739 (mtt) cc_final: 0.5330 (mmt) REVERT: r 523 THR cc_start: 0.8296 (OUTLIER) cc_final: 0.7448 (t) REVERT: r 539 ASN cc_start: 0.7652 (m-40) cc_final: 0.7414 (m-40) REVERT: r 612 MET cc_start: 0.9548 (ttp) cc_final: 0.9332 (ttp) REVERT: r 637 LYS cc_start: 0.9250 (mtpt) cc_final: 0.8977 (mttt) REVERT: r 639 LEU cc_start: 0.8773 (OUTLIER) cc_final: 0.8285 (mt) REVERT: r 640 GLU cc_start: 0.8764 (OUTLIER) cc_final: 0.8369 (mt-10) REVERT: s 434 GLN cc_start: 0.8917 (tt0) cc_final: 0.8655 (mm-40) REVERT: s 454 MET cc_start: 0.9508 (mmm) cc_final: 0.9308 (mmm) REVERT: s 504 ARG cc_start: 0.8023 (ttt180) cc_final: 0.7621 (ttm-80) REVERT: s 574 LYS cc_start: 0.9057 (OUTLIER) cc_final: 0.8755 (tmtt) REVERT: s 580 ILE cc_start: 0.8516 (pt) cc_final: 0.8066 (pt) REVERT: s 588 LEU cc_start: 0.9071 (OUTLIER) cc_final: 0.8784 (tp) REVERT: s 624 ASP cc_start: 0.7423 (OUTLIER) cc_final: 0.7003 (m-30) REVERT: s 639 LEU cc_start: 0.8683 (OUTLIER) cc_final: 0.8326 (mt) REVERT: s 640 GLU cc_start: 0.8723 (OUTLIER) cc_final: 0.8416 (mt-10) REVERT: s 641 LYS cc_start: 0.8585 (mmtt) cc_final: 0.8237 (mmmt) REVERT: t 434 GLN cc_start: 0.8918 (tt0) cc_final: 0.8655 (mm-40) REVERT: t 454 MET cc_start: 0.9507 (mmm) cc_final: 0.9306 (mmm) REVERT: t 504 ARG cc_start: 0.8023 (ttt180) cc_final: 0.7621 (ttm-80) REVERT: t 574 LYS cc_start: 0.9056 (OUTLIER) cc_final: 0.8755 (tmtt) REVERT: t 580 ILE cc_start: 0.8515 (pt) cc_final: 0.8064 (pt) REVERT: t 588 LEU cc_start: 0.9071 (OUTLIER) cc_final: 0.8785 (tp) REVERT: t 624 ASP cc_start: 0.7422 (OUTLIER) cc_final: 0.7002 (m-30) REVERT: t 639 LEU cc_start: 0.8683 (OUTLIER) cc_final: 0.8327 (mt) REVERT: t 640 GLU cc_start: 0.8723 (OUTLIER) cc_final: 0.8416 (mt-10) REVERT: t 641 LYS cc_start: 0.8586 (mmtt) cc_final: 0.8238 (mmmt) REVERT: u 435 ARG cc_start: 0.6242 (ttp-170) cc_final: 0.5939 (ttp-170) REVERT: u 482 LYS cc_start: 0.9164 (OUTLIER) cc_final: 0.8293 (tmtm) REVERT: u 499 MET cc_start: 0.5816 (mtt) cc_final: 0.5524 (mmt) REVERT: u 521 LEU cc_start: 0.6304 (OUTLIER) cc_final: 0.6032 (tp) REVERT: u 574 LYS cc_start: 0.9021 (OUTLIER) cc_final: 0.8789 (ttmt) REVERT: u 580 ILE cc_start: 0.8577 (pt) cc_final: 0.8356 (pt) REVERT: u 588 LEU cc_start: 0.9025 (OUTLIER) cc_final: 0.8734 (tp) REVERT: u 604 LYS cc_start: 0.7745 (mttm) cc_final: 0.7514 (mtpp) REVERT: u 611 MET cc_start: 0.9417 (OUTLIER) cc_final: 0.9216 (mmm) REVERT: u 624 ASP cc_start: 0.7254 (OUTLIER) cc_final: 0.6956 (m-30) REVERT: u 637 LYS cc_start: 0.9218 (mtpt) cc_final: 0.8898 (mttm) REVERT: u 639 LEU cc_start: 0.8847 (OUTLIER) cc_final: 0.8608 (mp) REVERT: v 429 ARG cc_start: 0.5977 (ttm110) cc_final: 0.5646 (tpp-160) REVERT: v 434 GLN cc_start: 0.9029 (tt0) cc_final: 0.8735 (mm-40) REVERT: v 435 ARG cc_start: 0.6480 (ttp-170) cc_final: 0.6058 (ttt90) REVERT: v 499 MET cc_start: 0.6138 (mtt) cc_final: 0.5798 (mmt) REVERT: v 521 LEU cc_start: 0.6735 (OUTLIER) cc_final: 0.6367 (tp) REVERT: v 523 THR cc_start: 0.8084 (OUTLIER) cc_final: 0.7414 (t) REVERT: v 554 GLN cc_start: 0.6925 (mm110) cc_final: 0.6511 (mm-40) REVERT: v 574 LYS cc_start: 0.9057 (OUTLIER) cc_final: 0.8845 (tmtt) REVERT: v 580 ILE cc_start: 0.8474 (pt) cc_final: 0.8151 (pt) REVERT: v 616 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8735 (tp) REVERT: v 624 ASP cc_start: 0.7099 (OUTLIER) cc_final: 0.6661 (t70) REVERT: v 637 LYS cc_start: 0.9147 (mtpt) cc_final: 0.8874 (mttt) REVERT: v 640 GLU cc_start: 0.8758 (OUTLIER) cc_final: 0.8294 (mt-10) REVERT: v 641 LYS cc_start: 0.8517 (tttt) cc_final: 0.8228 (mmmt) REVERT: w 434 GLN cc_start: 0.9099 (tt0) cc_final: 0.8840 (mm-40) REVERT: w 466 LYS cc_start: 0.8521 (tptt) cc_final: 0.8172 (mtpp) REVERT: w 504 ARG cc_start: 0.7886 (ttt180) cc_final: 0.7662 (ttm-80) REVERT: w 554 GLN cc_start: 0.7045 (mm110) cc_final: 0.6746 (mm-40) REVERT: w 574 LYS cc_start: 0.9067 (OUTLIER) cc_final: 0.8854 (ttmt) REVERT: w 580 ILE cc_start: 0.8655 (pt) cc_final: 0.8380 (pt) REVERT: w 588 LEU cc_start: 0.8987 (OUTLIER) cc_final: 0.8653 (tp) REVERT: w 641 LYS cc_start: 0.8666 (tttt) cc_final: 0.8300 (mmmt) REVERT: x 434 GLN cc_start: 0.8949 (tt0) cc_final: 0.8658 (mm-40) REVERT: x 462 LYS cc_start: 0.8742 (mtpt) cc_final: 0.8508 (ttpt) REVERT: x 466 LYS cc_start: 0.8541 (tptt) cc_final: 0.8327 (mtpt) REVERT: x 499 MET cc_start: 0.5736 (mtt) cc_final: 0.5329 (mmt) REVERT: x 523 THR cc_start: 0.8296 (OUTLIER) cc_final: 0.7449 (t) REVERT: x 539 ASN cc_start: 0.7652 (m-40) cc_final: 0.7414 (m-40) REVERT: x 612 MET cc_start: 0.9547 (ttp) cc_final: 0.9332 (ttp) REVERT: x 637 LYS cc_start: 0.9250 (mtpt) cc_final: 0.8977 (mttt) REVERT: x 639 LEU cc_start: 0.8774 (OUTLIER) cc_final: 0.8286 (mt) REVERT: x 640 GLU cc_start: 0.8765 (OUTLIER) cc_final: 0.8371 (mt-10) outliers start: 1145 outliers final: 389 residues processed: 3316 average time/residue: 0.9176 time to fit residues: 5152.3093 Evaluate side-chains 2917 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 662 poor density : 2255 time to evaluate : 8.303 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 437 MET Chi-restraints excluded: chain 0 residue 523 THR Chi-restraints excluded: chain 0 residue 536 THR Chi-restraints excluded: chain 0 residue 579 ILE Chi-restraints excluded: chain 0 residue 581 ASN Chi-restraints excluded: chain 0 residue 588 LEU Chi-restraints excluded: chain 0 residue 610 SER Chi-restraints excluded: chain 0 residue 639 LEU Chi-restraints excluded: chain 0 residue 640 GLU Chi-restraints excluded: chain A residue 506 ASN Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 536 THR Chi-restraints excluded: chain A residue 574 LYS Chi-restraints excluded: chain A residue 579 ILE Chi-restraints excluded: chain A residue 588 LEU Chi-restraints excluded: chain A residue 624 ASP Chi-restraints excluded: chain A residue 639 LEU Chi-restraints excluded: chain A residue 640 GLU Chi-restraints excluded: chain B residue 482 LYS Chi-restraints excluded: chain B residue 506 ASN Chi-restraints excluded: chain B residue 521 LEU Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 536 THR Chi-restraints excluded: chain B residue 556 HIS Chi-restraints excluded: chain B residue 574 LYS Chi-restraints excluded: chain B residue 579 ILE Chi-restraints excluded: chain B residue 588 LEU Chi-restraints excluded: chain B residue 610 SER Chi-restraints excluded: chain B residue 611 MET Chi-restraints excluded: chain B residue 615 THR Chi-restraints excluded: chain B residue 624 ASP Chi-restraints excluded: chain B residue 639 LEU Chi-restraints excluded: chain C residue 423 ILE Chi-restraints excluded: chain C residue 506 ASN Chi-restraints excluded: chain C residue 521 LEU Chi-restraints excluded: chain C residue 523 THR Chi-restraints excluded: chain C residue 534 VAL Chi-restraints excluded: chain C residue 536 THR Chi-restraints excluded: chain C residue 546 THR Chi-restraints excluded: chain C residue 570 MET Chi-restraints excluded: chain C residue 574 LYS Chi-restraints excluded: chain C residue 579 ILE Chi-restraints excluded: chain C residue 581 ASN Chi-restraints excluded: chain C residue 588 LEU Chi-restraints excluded: chain C residue 616 LEU Chi-restraints excluded: chain C residue 618 CYS Chi-restraints excluded: chain C residue 624 ASP Chi-restraints excluded: chain C residue 640 GLU Chi-restraints excluded: chain D residue 506 ASN Chi-restraints excluded: chain D residue 536 THR Chi-restraints excluded: chain D residue 546 THR Chi-restraints excluded: chain D residue 574 LYS Chi-restraints excluded: chain D residue 579 ILE Chi-restraints excluded: chain D residue 588 LEU Chi-restraints excluded: chain D residue 610 SER Chi-restraints excluded: chain D residue 618 CYS Chi-restraints excluded: chain E residue 506 ASN Chi-restraints excluded: chain E residue 536 THR Chi-restraints excluded: chain E residue 546 THR Chi-restraints excluded: chain E residue 574 LYS Chi-restraints excluded: chain E residue 579 ILE Chi-restraints excluded: chain E residue 588 LEU Chi-restraints excluded: chain E residue 610 SER Chi-restraints excluded: chain E residue 618 CYS Chi-restraints excluded: chain F residue 437 MET Chi-restraints excluded: chain F residue 523 THR Chi-restraints excluded: chain F residue 536 THR Chi-restraints excluded: chain F residue 579 ILE Chi-restraints excluded: chain F residue 581 ASN Chi-restraints excluded: chain F residue 588 LEU Chi-restraints excluded: chain F residue 610 SER Chi-restraints excluded: chain F residue 639 LEU Chi-restraints excluded: chain F residue 640 GLU Chi-restraints excluded: chain G residue 506 ASN Chi-restraints excluded: chain G residue 534 VAL Chi-restraints excluded: chain G residue 536 THR Chi-restraints excluded: chain G residue 574 LYS Chi-restraints excluded: chain G residue 579 ILE Chi-restraints excluded: chain G residue 588 LEU Chi-restraints excluded: chain G residue 624 ASP Chi-restraints excluded: chain G residue 639 LEU Chi-restraints excluded: chain G residue 640 GLU Chi-restraints excluded: chain H residue 482 LYS Chi-restraints excluded: chain H residue 506 ASN Chi-restraints excluded: chain H residue 521 LEU Chi-restraints excluded: chain H residue 534 VAL Chi-restraints excluded: chain H residue 536 THR Chi-restraints excluded: chain H residue 556 HIS Chi-restraints excluded: chain H residue 574 LYS Chi-restraints excluded: chain H residue 579 ILE Chi-restraints excluded: chain H residue 588 LEU Chi-restraints excluded: chain H residue 610 SER Chi-restraints excluded: chain H residue 611 MET Chi-restraints excluded: chain H residue 615 THR Chi-restraints excluded: chain H residue 624 ASP Chi-restraints excluded: chain H residue 639 LEU Chi-restraints excluded: chain I residue 423 ILE Chi-restraints excluded: chain I residue 506 ASN Chi-restraints excluded: chain I residue 521 LEU Chi-restraints excluded: chain I residue 523 THR Chi-restraints excluded: chain I residue 534 VAL Chi-restraints excluded: chain I residue 536 THR Chi-restraints excluded: chain I residue 546 THR Chi-restraints excluded: chain I residue 570 MET Chi-restraints excluded: chain I residue 574 LYS Chi-restraints excluded: chain I residue 579 ILE Chi-restraints excluded: chain I residue 581 ASN Chi-restraints excluded: chain I residue 588 LEU Chi-restraints excluded: chain I residue 616 LEU Chi-restraints excluded: chain I residue 618 CYS Chi-restraints excluded: chain I residue 624 ASP Chi-restraints excluded: chain I residue 640 GLU Chi-restraints excluded: chain J residue 482 LYS Chi-restraints excluded: chain J residue 506 ASN Chi-restraints excluded: chain J residue 521 LEU Chi-restraints excluded: chain J residue 534 VAL Chi-restraints excluded: chain J residue 536 THR Chi-restraints excluded: chain J residue 556 HIS Chi-restraints excluded: chain J residue 574 LYS Chi-restraints excluded: chain J residue 579 ILE Chi-restraints excluded: chain J residue 588 LEU Chi-restraints excluded: chain J residue 610 SER Chi-restraints excluded: chain J residue 615 THR Chi-restraints excluded: chain J residue 624 ASP Chi-restraints excluded: chain J residue 639 LEU Chi-restraints excluded: chain K residue 423 ILE Chi-restraints excluded: chain K residue 506 ASN Chi-restraints excluded: chain K residue 521 LEU Chi-restraints excluded: chain K residue 523 THR Chi-restraints excluded: chain K residue 534 VAL Chi-restraints excluded: chain K residue 536 THR Chi-restraints excluded: chain K residue 546 THR Chi-restraints excluded: chain K residue 570 MET Chi-restraints excluded: chain K residue 574 LYS Chi-restraints excluded: chain K residue 579 ILE Chi-restraints excluded: chain K residue 581 ASN Chi-restraints excluded: chain K residue 588 LEU Chi-restraints excluded: chain K residue 616 LEU Chi-restraints excluded: chain K residue 618 CYS Chi-restraints excluded: chain K residue 624 ASP Chi-restraints excluded: chain K residue 640 GLU Chi-restraints excluded: chain L residue 506 ASN Chi-restraints excluded: chain L residue 536 THR Chi-restraints excluded: chain L residue 546 THR Chi-restraints excluded: chain L residue 574 LYS Chi-restraints excluded: chain L residue 579 ILE Chi-restraints excluded: chain L residue 588 LEU Chi-restraints excluded: chain L residue 610 SER Chi-restraints excluded: chain L residue 618 CYS Chi-restraints excluded: chain M residue 437 MET Chi-restraints excluded: chain M residue 523 THR Chi-restraints excluded: chain M residue 536 THR Chi-restraints excluded: chain M residue 579 ILE Chi-restraints excluded: chain M residue 581 ASN Chi-restraints excluded: chain M residue 588 LEU Chi-restraints excluded: chain M residue 610 SER Chi-restraints excluded: chain M residue 639 LEU Chi-restraints excluded: chain M residue 640 GLU Chi-restraints excluded: chain N residue 506 ASN Chi-restraints excluded: chain N residue 534 VAL Chi-restraints excluded: chain N residue 536 THR Chi-restraints excluded: chain N residue 574 LYS Chi-restraints excluded: chain N residue 579 ILE Chi-restraints excluded: chain N residue 588 LEU Chi-restraints excluded: chain N residue 624 ASP Chi-restraints excluded: chain N residue 639 LEU Chi-restraints excluded: chain N residue 640 GLU Chi-restraints excluded: chain O residue 506 ASN Chi-restraints excluded: chain O residue 534 VAL Chi-restraints excluded: chain O residue 536 THR Chi-restraints excluded: chain O residue 574 LYS Chi-restraints excluded: chain O residue 579 ILE Chi-restraints excluded: chain O residue 588 LEU Chi-restraints excluded: chain O residue 624 ASP Chi-restraints excluded: chain O residue 639 LEU Chi-restraints excluded: chain O residue 640 GLU Chi-restraints excluded: chain P residue 482 LYS Chi-restraints excluded: chain P residue 506 ASN Chi-restraints excluded: chain P residue 521 LEU Chi-restraints excluded: chain P residue 534 VAL Chi-restraints excluded: chain P residue 536 THR Chi-restraints excluded: chain P residue 556 HIS Chi-restraints excluded: chain P residue 574 LYS Chi-restraints excluded: chain P residue 579 ILE Chi-restraints excluded: chain P residue 588 LEU Chi-restraints excluded: chain P residue 610 SER Chi-restraints excluded: chain P residue 615 THR Chi-restraints excluded: chain P residue 624 ASP Chi-restraints excluded: chain P residue 639 LEU Chi-restraints excluded: chain Q residue 423 ILE Chi-restraints excluded: chain Q residue 506 ASN Chi-restraints excluded: chain Q residue 521 LEU Chi-restraints excluded: chain Q residue 523 THR Chi-restraints excluded: chain Q residue 534 VAL Chi-restraints excluded: chain Q residue 536 THR Chi-restraints excluded: chain Q residue 546 THR Chi-restraints excluded: chain Q residue 570 MET Chi-restraints excluded: chain Q residue 574 LYS Chi-restraints excluded: chain Q residue 579 ILE Chi-restraints excluded: chain Q residue 581 ASN Chi-restraints excluded: chain Q residue 588 LEU Chi-restraints excluded: chain Q residue 616 LEU Chi-restraints excluded: chain Q residue 618 CYS Chi-restraints excluded: chain Q residue 624 ASP Chi-restraints excluded: chain Q residue 640 GLU Chi-restraints excluded: chain R residue 506 ASN Chi-restraints excluded: chain R residue 536 THR Chi-restraints excluded: chain R residue 546 THR Chi-restraints excluded: chain R residue 574 LYS Chi-restraints excluded: chain R residue 579 ILE Chi-restraints excluded: chain R residue 588 LEU Chi-restraints excluded: chain R residue 610 SER Chi-restraints excluded: chain R residue 618 CYS Chi-restraints excluded: chain S residue 523 THR Chi-restraints excluded: chain S residue 536 THR Chi-restraints excluded: chain S residue 579 ILE Chi-restraints excluded: chain S residue 581 ASN Chi-restraints excluded: chain S residue 588 LEU Chi-restraints excluded: chain S residue 610 SER Chi-restraints excluded: chain S residue 639 LEU Chi-restraints excluded: chain S residue 640 GLU Chi-restraints excluded: chain T residue 437 MET Chi-restraints excluded: chain T residue 523 THR Chi-restraints excluded: chain T residue 536 THR Chi-restraints excluded: chain T residue 579 ILE Chi-restraints excluded: chain T residue 581 ASN Chi-restraints excluded: chain T residue 588 LEU Chi-restraints excluded: chain T residue 610 SER Chi-restraints excluded: chain T residue 639 LEU Chi-restraints excluded: chain T residue 640 GLU Chi-restraints excluded: chain U residue 506 ASN Chi-restraints excluded: chain U residue 534 VAL Chi-restraints excluded: chain U residue 536 THR Chi-restraints excluded: chain U residue 574 LYS Chi-restraints excluded: chain U residue 579 ILE Chi-restraints excluded: chain U residue 588 LEU Chi-restraints excluded: chain U residue 624 ASP Chi-restraints excluded: chain U residue 639 LEU Chi-restraints excluded: chain U residue 640 GLU Chi-restraints excluded: chain V residue 482 LYS Chi-restraints excluded: chain V residue 506 ASN Chi-restraints excluded: chain V residue 521 LEU Chi-restraints excluded: chain V residue 534 VAL Chi-restraints excluded: chain V residue 536 THR Chi-restraints excluded: chain V residue 556 HIS Chi-restraints excluded: chain V residue 574 LYS Chi-restraints excluded: chain V residue 579 ILE Chi-restraints excluded: chain V residue 588 LEU Chi-restraints excluded: chain V residue 610 SER Chi-restraints excluded: chain V residue 611 MET Chi-restraints excluded: chain V residue 615 THR Chi-restraints excluded: chain V residue 624 ASP Chi-restraints excluded: chain V residue 639 LEU Chi-restraints excluded: chain W residue 423 ILE Chi-restraints excluded: chain W residue 506 ASN Chi-restraints excluded: chain W residue 521 LEU Chi-restraints excluded: chain W residue 523 THR Chi-restraints excluded: chain W residue 534 VAL Chi-restraints excluded: chain W residue 536 THR Chi-restraints excluded: chain W residue 546 THR Chi-restraints excluded: chain W residue 570 MET Chi-restraints excluded: chain W residue 574 LYS Chi-restraints excluded: chain W residue 579 ILE Chi-restraints excluded: chain W residue 581 ASN Chi-restraints excluded: chain W residue 588 LEU Chi-restraints excluded: chain W residue 616 LEU Chi-restraints excluded: chain W residue 618 CYS Chi-restraints excluded: chain W residue 624 ASP Chi-restraints excluded: chain W residue 640 GLU Chi-restraints excluded: chain X residue 506 ASN Chi-restraints excluded: chain X residue 536 THR Chi-restraints excluded: chain X residue 546 THR Chi-restraints excluded: chain X residue 574 LYS Chi-restraints excluded: chain X residue 579 ILE Chi-restraints excluded: chain X residue 588 LEU Chi-restraints excluded: chain X residue 610 SER Chi-restraints excluded: chain X residue 618 CYS Chi-restraints excluded: chain Y residue 506 ASN Chi-restraints excluded: chain Y residue 536 THR Chi-restraints excluded: chain Y residue 546 THR Chi-restraints excluded: chain Y residue 574 LYS Chi-restraints excluded: chain Y residue 579 ILE Chi-restraints excluded: chain Y residue 588 LEU Chi-restraints excluded: chain Y residue 610 SER Chi-restraints excluded: chain Y residue 618 CYS Chi-restraints excluded: chain Z residue 523 THR Chi-restraints excluded: chain Z residue 536 THR Chi-restraints excluded: chain Z residue 579 ILE Chi-restraints excluded: chain Z residue 581 ASN Chi-restraints excluded: chain Z residue 588 LEU Chi-restraints excluded: chain Z residue 610 SER Chi-restraints excluded: chain Z residue 639 LEU Chi-restraints excluded: chain Z residue 640 GLU Chi-restraints excluded: chain 1 residue 506 ASN Chi-restraints excluded: chain 1 residue 534 VAL Chi-restraints excluded: chain 1 residue 536 THR Chi-restraints excluded: chain 1 residue 574 LYS Chi-restraints excluded: chain 1 residue 579 ILE Chi-restraints excluded: chain 1 residue 588 LEU Chi-restraints excluded: chain 1 residue 624 ASP Chi-restraints excluded: chain 1 residue 639 LEU Chi-restraints excluded: chain 1 residue 640 GLU Chi-restraints excluded: chain 2 residue 482 LYS Chi-restraints excluded: chain 2 residue 506 ASN Chi-restraints excluded: chain 2 residue 521 LEU Chi-restraints excluded: chain 2 residue 534 VAL Chi-restraints excluded: chain 2 residue 536 THR Chi-restraints excluded: chain 2 residue 556 HIS Chi-restraints excluded: chain 2 residue 574 LYS Chi-restraints excluded: chain 2 residue 579 ILE Chi-restraints excluded: chain 2 residue 588 LEU Chi-restraints excluded: chain 2 residue 610 SER Chi-restraints excluded: chain 2 residue 615 THR Chi-restraints excluded: chain 2 residue 624 ASP Chi-restraints excluded: chain 2 residue 639 LEU Chi-restraints excluded: chain 3 residue 423 ILE Chi-restraints excluded: chain 3 residue 506 ASN Chi-restraints excluded: chain 3 residue 521 LEU Chi-restraints excluded: chain 3 residue 523 THR Chi-restraints excluded: chain 3 residue 534 VAL Chi-restraints excluded: chain 3 residue 536 THR Chi-restraints excluded: chain 3 residue 546 THR Chi-restraints excluded: chain 3 residue 570 MET Chi-restraints excluded: chain 3 residue 574 LYS Chi-restraints excluded: chain 3 residue 579 ILE Chi-restraints excluded: chain 3 residue 581 ASN Chi-restraints excluded: chain 3 residue 588 LEU Chi-restraints excluded: chain 3 residue 616 LEU Chi-restraints excluded: chain 3 residue 618 CYS Chi-restraints excluded: chain 3 residue 624 ASP Chi-restraints excluded: chain 3 residue 640 GLU Chi-restraints excluded: chain 4 residue 482 LYS Chi-restraints excluded: chain 4 residue 506 ASN Chi-restraints excluded: chain 4 residue 521 LEU Chi-restraints excluded: chain 4 residue 534 VAL Chi-restraints excluded: chain 4 residue 536 THR Chi-restraints excluded: chain 4 residue 556 HIS Chi-restraints excluded: chain 4 residue 574 LYS Chi-restraints excluded: chain 4 residue 579 ILE Chi-restraints excluded: chain 4 residue 588 LEU Chi-restraints excluded: chain 4 residue 610 SER Chi-restraints excluded: chain 4 residue 611 MET Chi-restraints excluded: chain 4 residue 615 THR Chi-restraints excluded: chain 4 residue 624 ASP Chi-restraints excluded: chain 4 residue 639 LEU Chi-restraints excluded: chain 5 residue 423 ILE Chi-restraints excluded: chain 5 residue 506 ASN Chi-restraints excluded: chain 5 residue 521 LEU Chi-restraints excluded: chain 5 residue 523 THR Chi-restraints excluded: chain 5 residue 534 VAL Chi-restraints excluded: chain 5 residue 536 THR Chi-restraints excluded: chain 5 residue 546 THR Chi-restraints excluded: chain 5 residue 570 MET Chi-restraints excluded: chain 5 residue 574 LYS Chi-restraints excluded: chain 5 residue 579 ILE Chi-restraints excluded: chain 5 residue 581 ASN Chi-restraints excluded: chain 5 residue 588 LEU Chi-restraints excluded: chain 5 residue 616 LEU Chi-restraints excluded: chain 5 residue 618 CYS Chi-restraints excluded: chain 5 residue 624 ASP Chi-restraints excluded: chain 5 residue 640 GLU Chi-restraints excluded: chain 6 residue 506 ASN Chi-restraints excluded: chain 6 residue 536 THR Chi-restraints excluded: chain 6 residue 546 THR Chi-restraints excluded: chain 6 residue 574 LYS Chi-restraints excluded: chain 6 residue 579 ILE Chi-restraints excluded: chain 6 residue 588 LEU Chi-restraints excluded: chain 6 residue 610 SER Chi-restraints excluded: chain 6 residue 618 CYS Chi-restraints excluded: chain 7 residue 437 MET Chi-restraints excluded: chain 7 residue 523 THR Chi-restraints excluded: chain 7 residue 536 THR Chi-restraints excluded: chain 7 residue 579 ILE Chi-restraints excluded: chain 7 residue 581 ASN Chi-restraints excluded: chain 7 residue 588 LEU Chi-restraints excluded: chain 7 residue 610 SER Chi-restraints excluded: chain 7 residue 639 LEU Chi-restraints excluded: chain 7 residue 640 GLU Chi-restraints excluded: chain 8 residue 506 ASN Chi-restraints excluded: chain 8 residue 534 VAL Chi-restraints excluded: chain 8 residue 536 THR Chi-restraints excluded: chain 8 residue 574 LYS Chi-restraints excluded: chain 8 residue 579 ILE Chi-restraints excluded: chain 8 residue 588 LEU Chi-restraints excluded: chain 8 residue 624 ASP Chi-restraints excluded: chain 8 residue 639 LEU Chi-restraints excluded: chain 8 residue 640 GLU Chi-restraints excluded: chain 9 residue 506 ASN Chi-restraints excluded: chain 9 residue 534 VAL Chi-restraints excluded: chain 9 residue 536 THR Chi-restraints excluded: chain 9 residue 574 LYS Chi-restraints excluded: chain 9 residue 579 ILE Chi-restraints excluded: chain 9 residue 588 LEU Chi-restraints excluded: chain 9 residue 624 ASP Chi-restraints excluded: chain 9 residue 639 LEU Chi-restraints excluded: chain 9 residue 640 GLU Chi-restraints excluded: chain a residue 482 LYS Chi-restraints excluded: chain a residue 506 ASN Chi-restraints excluded: chain a residue 521 LEU Chi-restraints excluded: chain a residue 534 VAL Chi-restraints excluded: chain a residue 536 THR Chi-restraints excluded: chain a residue 556 HIS Chi-restraints excluded: chain a residue 574 LYS Chi-restraints excluded: chain a residue 579 ILE Chi-restraints excluded: chain a residue 588 LEU Chi-restraints excluded: chain a residue 610 SER Chi-restraints excluded: chain a residue 611 MET Chi-restraints excluded: chain a residue 615 THR Chi-restraints excluded: chain a residue 624 ASP Chi-restraints excluded: chain a residue 639 LEU Chi-restraints excluded: chain b residue 423 ILE Chi-restraints excluded: chain b residue 506 ASN Chi-restraints excluded: chain b residue 521 LEU Chi-restraints excluded: chain b residue 523 THR Chi-restraints excluded: chain b residue 534 VAL Chi-restraints excluded: chain b residue 536 THR Chi-restraints excluded: chain b residue 546 THR Chi-restraints excluded: chain b residue 570 MET Chi-restraints excluded: chain b residue 574 LYS Chi-restraints excluded: chain b residue 579 ILE Chi-restraints excluded: chain b residue 581 ASN Chi-restraints excluded: chain b residue 588 LEU Chi-restraints excluded: chain b residue 616 LEU Chi-restraints excluded: chain b residue 618 CYS Chi-restraints excluded: chain b residue 624 ASP Chi-restraints excluded: chain b residue 640 GLU Chi-restraints excluded: chain c residue 506 ASN Chi-restraints excluded: chain c residue 536 THR Chi-restraints excluded: chain c residue 546 THR Chi-restraints excluded: chain c residue 574 LYS Chi-restraints excluded: chain c residue 579 ILE Chi-restraints excluded: chain c residue 588 LEU Chi-restraints excluded: chain c residue 610 SER Chi-restraints excluded: chain c residue 618 CYS Chi-restraints excluded: chain d residue 523 THR Chi-restraints excluded: chain d residue 536 THR Chi-restraints excluded: chain d residue 579 ILE Chi-restraints excluded: chain d residue 581 ASN Chi-restraints excluded: chain d residue 588 LEU Chi-restraints excluded: chain d residue 610 SER Chi-restraints excluded: chain d residue 639 LEU Chi-restraints excluded: chain d residue 640 GLU Chi-restraints excluded: chain e residue 523 THR Chi-restraints excluded: chain e residue 536 THR Chi-restraints excluded: chain e residue 579 ILE Chi-restraints excluded: chain e residue 581 ASN Chi-restraints excluded: chain e residue 588 LEU Chi-restraints excluded: chain e residue 610 SER Chi-restraints excluded: chain e residue 639 LEU Chi-restraints excluded: chain e residue 640 GLU Chi-restraints excluded: chain f residue 506 ASN Chi-restraints excluded: chain f residue 534 VAL Chi-restraints excluded: chain f residue 536 THR Chi-restraints excluded: chain f residue 574 LYS Chi-restraints excluded: chain f residue 579 ILE Chi-restraints excluded: chain f residue 588 LEU Chi-restraints excluded: chain f residue 624 ASP Chi-restraints excluded: chain f residue 639 LEU Chi-restraints excluded: chain f residue 640 GLU Chi-restraints excluded: chain g residue 482 LYS Chi-restraints excluded: chain g residue 506 ASN Chi-restraints excluded: chain g residue 521 LEU Chi-restraints excluded: chain g residue 534 VAL Chi-restraints excluded: chain g residue 536 THR Chi-restraints excluded: chain g residue 556 HIS Chi-restraints excluded: chain g residue 574 LYS Chi-restraints excluded: chain g residue 579 ILE Chi-restraints excluded: chain g residue 588 LEU Chi-restraints excluded: chain g residue 610 SER Chi-restraints excluded: chain g residue 611 MET Chi-restraints excluded: chain g residue 615 THR Chi-restraints excluded: chain g residue 624 ASP Chi-restraints excluded: chain g residue 639 LEU Chi-restraints excluded: chain h residue 423 ILE Chi-restraints excluded: chain h residue 506 ASN Chi-restraints excluded: chain h residue 521 LEU Chi-restraints excluded: chain h residue 523 THR Chi-restraints excluded: chain h residue 534 VAL Chi-restraints excluded: chain h residue 536 THR Chi-restraints excluded: chain h residue 546 THR Chi-restraints excluded: chain h residue 570 MET Chi-restraints excluded: chain h residue 574 LYS Chi-restraints excluded: chain h residue 579 ILE Chi-restraints excluded: chain h residue 581 ASN Chi-restraints excluded: chain h residue 588 LEU Chi-restraints excluded: chain h residue 616 LEU Chi-restraints excluded: chain h residue 618 CYS Chi-restraints excluded: chain h residue 624 ASP Chi-restraints excluded: chain h residue 640 GLU Chi-restraints excluded: chain i residue 506 ASN Chi-restraints excluded: chain i residue 536 THR Chi-restraints excluded: chain i residue 546 THR Chi-restraints excluded: chain i residue 574 LYS Chi-restraints excluded: chain i residue 579 ILE Chi-restraints excluded: chain i residue 588 LEU Chi-restraints excluded: chain i residue 610 SER Chi-restraints excluded: chain i residue 618 CYS Chi-restraints excluded: chain j residue 506 ASN Chi-restraints excluded: chain j residue 536 THR Chi-restraints excluded: chain j residue 546 THR Chi-restraints excluded: chain j residue 574 LYS Chi-restraints excluded: chain j residue 579 ILE Chi-restraints excluded: chain j residue 588 LEU Chi-restraints excluded: chain j residue 610 SER Chi-restraints excluded: chain j residue 618 CYS Chi-restraints excluded: chain k residue 523 THR Chi-restraints excluded: chain k residue 536 THR Chi-restraints excluded: chain k residue 579 ILE Chi-restraints excluded: chain k residue 581 ASN Chi-restraints excluded: chain k residue 588 LEU Chi-restraints excluded: chain k residue 610 SER Chi-restraints excluded: chain k residue 639 LEU Chi-restraints excluded: chain k residue 640 GLU Chi-restraints excluded: chain l residue 506 ASN Chi-restraints excluded: chain l residue 534 VAL Chi-restraints excluded: chain l residue 536 THR Chi-restraints excluded: chain l residue 574 LYS Chi-restraints excluded: chain l residue 579 ILE Chi-restraints excluded: chain l residue 588 LEU Chi-restraints excluded: chain l residue 624 ASP Chi-restraints excluded: chain l residue 639 LEU Chi-restraints excluded: chain l residue 640 GLU Chi-restraints excluded: chain m residue 482 LYS Chi-restraints excluded: chain m residue 506 ASN Chi-restraints excluded: chain m residue 521 LEU Chi-restraints excluded: chain m residue 534 VAL Chi-restraints excluded: chain m residue 536 THR Chi-restraints excluded: chain m residue 556 HIS Chi-restraints excluded: chain m residue 574 LYS Chi-restraints excluded: chain m residue 579 ILE Chi-restraints excluded: chain m residue 588 LEU Chi-restraints excluded: chain m residue 610 SER Chi-restraints excluded: chain m residue 611 MET Chi-restraints excluded: chain m residue 615 THR Chi-restraints excluded: chain m residue 624 ASP Chi-restraints excluded: chain m residue 639 LEU Chi-restraints excluded: chain n residue 423 ILE Chi-restraints excluded: chain n residue 506 ASN Chi-restraints excluded: chain n residue 521 LEU Chi-restraints excluded: chain n residue 523 THR Chi-restraints excluded: chain n residue 534 VAL Chi-restraints excluded: chain n residue 536 THR Chi-restraints excluded: chain n residue 546 THR Chi-restraints excluded: chain n residue 570 MET Chi-restraints excluded: chain n residue 574 LYS Chi-restraints excluded: chain n residue 579 ILE Chi-restraints excluded: chain n residue 581 ASN Chi-restraints excluded: chain n residue 588 LEU Chi-restraints excluded: chain n residue 616 LEU Chi-restraints excluded: chain n residue 618 CYS Chi-restraints excluded: chain n residue 624 ASP Chi-restraints excluded: chain n residue 640 GLU Chi-restraints excluded: chain o residue 482 LYS Chi-restraints excluded: chain o residue 506 ASN Chi-restraints excluded: chain o residue 521 LEU Chi-restraints excluded: chain o residue 534 VAL Chi-restraints excluded: chain o residue 536 THR Chi-restraints excluded: chain o residue 556 HIS Chi-restraints excluded: chain o residue 574 LYS Chi-restraints excluded: chain o residue 579 ILE Chi-restraints excluded: chain o residue 588 LEU Chi-restraints excluded: chain o residue 610 SER Chi-restraints excluded: chain o residue 611 MET Chi-restraints excluded: chain o residue 615 THR Chi-restraints excluded: chain o residue 624 ASP Chi-restraints excluded: chain o residue 639 LEU Chi-restraints excluded: chain p residue 423 ILE Chi-restraints excluded: chain p residue 506 ASN Chi-restraints excluded: chain p residue 521 LEU Chi-restraints excluded: chain p residue 523 THR Chi-restraints excluded: chain p residue 534 VAL Chi-restraints excluded: chain p residue 536 THR Chi-restraints excluded: chain p residue 546 THR Chi-restraints excluded: chain p residue 570 MET Chi-restraints excluded: chain p residue 574 LYS Chi-restraints excluded: chain p residue 579 ILE Chi-restraints excluded: chain p residue 581 ASN Chi-restraints excluded: chain p residue 588 LEU Chi-restraints excluded: chain p residue 616 LEU Chi-restraints excluded: chain p residue 618 CYS Chi-restraints excluded: chain p residue 624 ASP Chi-restraints excluded: chain p residue 640 GLU Chi-restraints excluded: chain q residue 506 ASN Chi-restraints excluded: chain q residue 536 THR Chi-restraints excluded: chain q residue 546 THR Chi-restraints excluded: chain q residue 574 LYS Chi-restraints excluded: chain q residue 579 ILE Chi-restraints excluded: chain q residue 588 LEU Chi-restraints excluded: chain q residue 610 SER Chi-restraints excluded: chain q residue 618 CYS Chi-restraints excluded: chain r residue 523 THR Chi-restraints excluded: chain r residue 536 THR Chi-restraints excluded: chain r residue 579 ILE Chi-restraints excluded: chain r residue 581 ASN Chi-restraints excluded: chain r residue 588 LEU Chi-restraints excluded: chain r residue 610 SER Chi-restraints excluded: chain r residue 639 LEU Chi-restraints excluded: chain r residue 640 GLU Chi-restraints excluded: chain s residue 506 ASN Chi-restraints excluded: chain s residue 534 VAL Chi-restraints excluded: chain s residue 536 THR Chi-restraints excluded: chain s residue 574 LYS Chi-restraints excluded: chain s residue 579 ILE Chi-restraints excluded: chain s residue 588 LEU Chi-restraints excluded: chain s residue 624 ASP Chi-restraints excluded: chain s residue 639 LEU Chi-restraints excluded: chain s residue 640 GLU Chi-restraints excluded: chain t residue 506 ASN Chi-restraints excluded: chain t residue 534 VAL Chi-restraints excluded: chain t residue 536 THR Chi-restraints excluded: chain t residue 574 LYS Chi-restraints excluded: chain t residue 579 ILE Chi-restraints excluded: chain t residue 588 LEU Chi-restraints excluded: chain t residue 624 ASP Chi-restraints excluded: chain t residue 639 LEU Chi-restraints excluded: chain t residue 640 GLU Chi-restraints excluded: chain u residue 482 LYS Chi-restraints excluded: chain u residue 506 ASN Chi-restraints excluded: chain u residue 521 LEU Chi-restraints excluded: chain u residue 534 VAL Chi-restraints excluded: chain u residue 536 THR Chi-restraints excluded: chain u residue 556 HIS Chi-restraints excluded: chain u residue 574 LYS Chi-restraints excluded: chain u residue 579 ILE Chi-restraints excluded: chain u residue 588 LEU Chi-restraints excluded: chain u residue 610 SER Chi-restraints excluded: chain u residue 611 MET Chi-restraints excluded: chain u residue 615 THR Chi-restraints excluded: chain u residue 624 ASP Chi-restraints excluded: chain u residue 639 LEU Chi-restraints excluded: chain v residue 423 ILE Chi-restraints excluded: chain v residue 506 ASN Chi-restraints excluded: chain v residue 521 LEU Chi-restraints excluded: chain v residue 523 THR Chi-restraints excluded: chain v residue 534 VAL Chi-restraints excluded: chain v residue 536 THR Chi-restraints excluded: chain v residue 546 THR Chi-restraints excluded: chain v residue 570 MET Chi-restraints excluded: chain v residue 574 LYS Chi-restraints excluded: chain v residue 579 ILE Chi-restraints excluded: chain v residue 581 ASN Chi-restraints excluded: chain v residue 588 LEU Chi-restraints excluded: chain v residue 616 LEU Chi-restraints excluded: chain v residue 618 CYS Chi-restraints excluded: chain v residue 624 ASP Chi-restraints excluded: chain v residue 640 GLU Chi-restraints excluded: chain w residue 506 ASN Chi-restraints excluded: chain w residue 536 THR Chi-restraints excluded: chain w residue 546 THR Chi-restraints excluded: chain w residue 574 LYS Chi-restraints excluded: chain w residue 579 ILE Chi-restraints excluded: chain w residue 588 LEU Chi-restraints excluded: chain w residue 610 SER Chi-restraints excluded: chain w residue 618 CYS Chi-restraints excluded: chain x residue 523 THR Chi-restraints excluded: chain x residue 536 THR Chi-restraints excluded: chain x residue 579 ILE Chi-restraints excluded: chain x residue 581 ASN Chi-restraints excluded: chain x residue 588 LEU Chi-restraints excluded: chain x residue 610 SER Chi-restraints excluded: chain x residue 639 LEU Chi-restraints excluded: chain x residue 640 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 666 optimal weight: 10.0000 chunk 372 optimal weight: 6.9990 chunk 997 optimal weight: 9.9990 chunk 816 optimal weight: 7.9990 chunk 330 optimal weight: 40.0000 chunk 1200 optimal weight: 10.0000 chunk 1297 optimal weight: 8.9990 chunk 1069 optimal weight: 9.9990 chunk 1190 optimal weight: 20.0000 chunk 409 optimal weight: 10.0000 chunk 963 optimal weight: 20.0000 overall best weight: 8.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 441 GLN 0 506 ASN ** 0 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 438 GLN A 528 ASN ** D 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 441 GLN F 506 ASN ** F 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 438 GLN G 528 ASN ** L 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 441 GLN M 506 ASN ** M 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 438 GLN N 528 ASN O 438 GLN O 528 ASN ** R 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 441 GLN S 506 ASN ** S 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 441 GLN T 506 ASN ** T 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 438 GLN U 528 ASN ** X 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 441 GLN Z 506 ASN ** Z 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 438 GLN 1 528 ASN ** 6 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 441 GLN 7 506 ASN ** 7 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 438 GLN 8 528 ASN 9 438 GLN 9 528 ASN ** c 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 441 GLN d 506 ASN ** d 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 441 GLN e 506 ASN ** e 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 438 GLN f 528 ASN ** i 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 441 GLN k 506 ASN ** k 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 438 GLN l 528 ASN ** q 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 441 GLN r 506 ASN ** r 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 438 GLN s 528 ASN t 438 GLN t 528 ASN ** w 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 441 GLN x 506 ASN ** x 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 48 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8452 moved from start: 0.3321 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.046 107340 Z= 0.444 Angle : 0.693 8.581 145500 Z= 0.371 Chirality : 0.051 0.161 17520 Planarity : 0.005 0.036 18480 Dihedral : 10.763 59.006 15483 Min Nonbonded Distance : 2.243 Molprobity Statistics. All-atom Clashscore : 12.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.19 % Favored : 97.81 % Rotamer: Outliers : 10.51 % Allowed : 17.44 % Favored : 72.06 % 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: 0.32 (0.07), residues: 13500 helix: 1.15 (0.06), residues: 5040 sheet: -0.17 (0.10), residues: 2520 loop : -0.32 (0.08), residues: 5940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.002 TRP A 631 HIS 0.008 0.002 HIS i 620 PHE 0.025 0.003 PHE P 635 TYR 0.012 0.003 TYR I 638 ARG 0.004 0.001 ARG J 471 *********************** 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 3246 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1242 poor density : 2004 time to evaluate : 8.041 Fit side-chains REVERT: 0 434 GLN cc_start: 0.9007 (tt0) cc_final: 0.8661 (mm-40) REVERT: 0 466 LYS cc_start: 0.8646 (tptt) cc_final: 0.8346 (mtpt) REVERT: 0 499 MET cc_start: 0.5829 (mtt) cc_final: 0.5412 (mmt) REVERT: 0 523 THR cc_start: 0.8375 (OUTLIER) cc_final: 0.7550 (t) REVERT: 0 612 MET cc_start: 0.9552 (ttp) cc_final: 0.9290 (ttp) REVERT: 0 639 LEU cc_start: 0.9212 (OUTLIER) cc_final: 0.8751 (mt) REVERT: A 434 GLN cc_start: 0.8955 (tt0) cc_final: 0.8623 (mm-40) REVERT: A 468 LEU cc_start: 0.8194 (OUTLIER) cc_final: 0.7987 (mp) REVERT: A 504 ARG cc_start: 0.8016 (ttt180) cc_final: 0.7614 (ttm-80) REVERT: A 574 LYS cc_start: 0.9074 (OUTLIER) cc_final: 0.8822 (tmtt) REVERT: A 580 ILE cc_start: 0.8518 (OUTLIER) cc_final: 0.8290 (pt) REVERT: A 641 LYS cc_start: 0.8517 (mmtt) cc_final: 0.8147 (mmmt) REVERT: B 438 GLN cc_start: 0.7814 (tm-30) cc_final: 0.7535 (tm-30) REVERT: B 499 MET cc_start: 0.5789 (mtt) cc_final: 0.5463 (mmt) REVERT: B 574 LYS cc_start: 0.9121 (OUTLIER) cc_final: 0.8731 (ttmt) REVERT: B 611 MET cc_start: 0.9503 (OUTLIER) cc_final: 0.8551 (mpt) REVERT: B 637 LYS cc_start: 0.9243 (mtpt) cc_final: 0.8973 (mttm) REVERT: B 639 LEU cc_start: 0.9198 (OUTLIER) cc_final: 0.8993 (mp) REVERT: C 429 ARG cc_start: 0.5913 (ttm110) cc_final: 0.5472 (tpp-160) REVERT: C 499 MET cc_start: 0.6123 (mtt) cc_final: 0.5544 (mmt) REVERT: C 523 THR cc_start: 0.8304 (OUTLIER) cc_final: 0.7800 (t) REVERT: C 574 LYS cc_start: 0.9110 (OUTLIER) cc_final: 0.8830 (tmtt) REVERT: C 612 MET cc_start: 0.9574 (ttp) cc_final: 0.9253 (ttp) REVERT: C 616 LEU cc_start: 0.9081 (OUTLIER) cc_final: 0.8682 (tp) REVERT: C 637 LYS cc_start: 0.9216 (mtpt) cc_final: 0.8998 (mttm) REVERT: C 640 GLU cc_start: 0.8725 (mt-10) cc_final: 0.8496 (mt-10) REVERT: C 641 LYS cc_start: 0.8487 (tttt) cc_final: 0.8143 (mmmt) REVERT: C 643 ILE cc_start: 0.8927 (OUTLIER) cc_final: 0.8627 (pt) REVERT: D 434 GLN cc_start: 0.9131 (tt0) cc_final: 0.8850 (mm-40) REVERT: D 466 LYS cc_start: 0.8577 (tptt) cc_final: 0.8228 (mtpp) REVERT: D 504 ARG cc_start: 0.7883 (ttt180) cc_final: 0.7541 (ttm-80) REVERT: D 512 SER cc_start: 0.9402 (t) cc_final: 0.9152 (p) REVERT: D 574 LYS cc_start: 0.9155 (OUTLIER) cc_final: 0.8845 (ttmt) REVERT: D 616 LEU cc_start: 0.9038 (OUTLIER) cc_final: 0.8678 (tp) REVERT: D 641 LYS cc_start: 0.8622 (tttt) cc_final: 0.8213 (mmmt) REVERT: E 434 GLN cc_start: 0.9131 (tt0) cc_final: 0.8850 (mm-40) REVERT: E 466 LYS cc_start: 0.8578 (tptt) cc_final: 0.8228 (mtpp) REVERT: E 504 ARG cc_start: 0.7883 (ttt180) cc_final: 0.7541 (ttm-80) REVERT: E 512 SER cc_start: 0.9400 (t) cc_final: 0.9151 (p) REVERT: E 574 LYS cc_start: 0.9154 (OUTLIER) cc_final: 0.8844 (ttmt) REVERT: E 616 LEU cc_start: 0.9038 (OUTLIER) cc_final: 0.8677 (tp) REVERT: E 641 LYS cc_start: 0.8620 (tttt) cc_final: 0.8219 (mmmt) REVERT: F 434 GLN cc_start: 0.9007 (tt0) cc_final: 0.8661 (mm-40) REVERT: F 466 LYS cc_start: 0.8645 (tptt) cc_final: 0.8346 (mtpt) REVERT: F 499 MET cc_start: 0.5829 (mtt) cc_final: 0.5412 (mmt) REVERT: F 523 THR cc_start: 0.8375 (OUTLIER) cc_final: 0.7550 (t) REVERT: F 612 MET cc_start: 0.9553 (ttp) cc_final: 0.9290 (ttp) REVERT: F 639 LEU cc_start: 0.9212 (OUTLIER) cc_final: 0.8752 (mt) REVERT: G 434 GLN cc_start: 0.8955 (tt0) cc_final: 0.8623 (mm-40) REVERT: G 468 LEU cc_start: 0.8194 (OUTLIER) cc_final: 0.7988 (mp) REVERT: G 504 ARG cc_start: 0.8016 (ttt180) cc_final: 0.7614 (ttm-80) REVERT: G 574 LYS cc_start: 0.9074 (OUTLIER) cc_final: 0.8822 (tmtt) REVERT: G 580 ILE cc_start: 0.8518 (OUTLIER) cc_final: 0.8290 (pt) REVERT: G 641 LYS cc_start: 0.8517 (mmtt) cc_final: 0.8147 (mmmt) REVERT: H 438 GLN cc_start: 0.7812 (tm-30) cc_final: 0.7534 (tm-30) REVERT: H 499 MET cc_start: 0.5790 (mtt) cc_final: 0.5464 (mmt) REVERT: H 574 LYS cc_start: 0.9121 (OUTLIER) cc_final: 0.8730 (ttmt) REVERT: H 611 MET cc_start: 0.9503 (OUTLIER) cc_final: 0.8550 (mpt) REVERT: H 637 LYS cc_start: 0.9243 (mtpt) cc_final: 0.8973 (mttm) REVERT: H 639 LEU cc_start: 0.9199 (OUTLIER) cc_final: 0.8993 (mp) REVERT: I 434 GLN cc_start: 0.8936 (tt0) cc_final: 0.8718 (mm-40) REVERT: I 435 ARG cc_start: 0.6425 (ttp-170) cc_final: 0.6147 (ttt90) REVERT: I 499 MET cc_start: 0.6122 (mtt) cc_final: 0.5544 (mmt) REVERT: I 523 THR cc_start: 0.8301 (OUTLIER) cc_final: 0.7795 (t) REVERT: I 574 LYS cc_start: 0.9111 (OUTLIER) cc_final: 0.8831 (tmtt) REVERT: I 612 MET cc_start: 0.9574 (ttp) cc_final: 0.9253 (ttp) REVERT: I 616 LEU cc_start: 0.9081 (OUTLIER) cc_final: 0.8683 (tp) REVERT: I 637 LYS cc_start: 0.9216 (mtpt) cc_final: 0.8998 (mttm) REVERT: I 640 GLU cc_start: 0.8724 (mt-10) cc_final: 0.8496 (mt-10) REVERT: I 641 LYS cc_start: 0.8488 (tttt) cc_final: 0.8144 (mmmt) REVERT: I 643 ILE cc_start: 0.8927 (OUTLIER) cc_final: 0.8627 (pt) REVERT: J 438 GLN cc_start: 0.7815 (tm-30) cc_final: 0.7539 (tm-30) REVERT: J 499 MET cc_start: 0.5792 (mtt) cc_final: 0.5460 (mmt) REVERT: J 574 LYS cc_start: 0.9122 (OUTLIER) cc_final: 0.8736 (ttmt) REVERT: J 637 LYS cc_start: 0.9244 (mtpt) cc_final: 0.8979 (mttm) REVERT: J 639 LEU cc_start: 0.9199 (OUTLIER) cc_final: 0.8993 (mp) REVERT: K 429 ARG cc_start: 0.5910 (ttm110) cc_final: 0.5468 (tpp-160) REVERT: K 499 MET cc_start: 0.6124 (mtt) cc_final: 0.5546 (mmt) REVERT: K 523 THR cc_start: 0.8304 (OUTLIER) cc_final: 0.7799 (t) REVERT: K 574 LYS cc_start: 0.9110 (OUTLIER) cc_final: 0.8829 (tmtt) REVERT: K 612 MET cc_start: 0.9576 (ttp) cc_final: 0.9253 (ttp) REVERT: K 616 LEU cc_start: 0.9080 (OUTLIER) cc_final: 0.8681 (tp) REVERT: K 637 LYS cc_start: 0.9216 (mtpt) cc_final: 0.9001 (mttm) REVERT: K 640 GLU cc_start: 0.8725 (mt-10) cc_final: 0.8462 (mt-10) REVERT: K 641 LYS cc_start: 0.8489 (tttt) cc_final: 0.8195 (mmmt) REVERT: K 643 ILE cc_start: 0.8927 (OUTLIER) cc_final: 0.8647 (pt) REVERT: L 434 GLN cc_start: 0.9132 (tt0) cc_final: 0.8851 (mm-40) REVERT: L 466 LYS cc_start: 0.8576 (tptt) cc_final: 0.8228 (mtpp) REVERT: L 504 ARG cc_start: 0.7883 (ttt180) cc_final: 0.7541 (ttm-80) REVERT: L 512 SER cc_start: 0.9403 (t) cc_final: 0.9152 (p) REVERT: L 574 LYS cc_start: 0.9156 (OUTLIER) cc_final: 0.8847 (ttmt) REVERT: L 616 LEU cc_start: 0.9037 (OUTLIER) cc_final: 0.8677 (tp) REVERT: L 641 LYS cc_start: 0.8622 (tttt) cc_final: 0.8213 (mmmt) REVERT: M 434 GLN cc_start: 0.9007 (tt0) cc_final: 0.8660 (mm-40) REVERT: M 466 LYS cc_start: 0.8646 (tptt) cc_final: 0.8346 (mtpt) REVERT: M 499 MET cc_start: 0.5827 (mtt) cc_final: 0.5411 (mmt) REVERT: M 523 THR cc_start: 0.8375 (OUTLIER) cc_final: 0.7551 (t) REVERT: M 612 MET cc_start: 0.9551 (ttp) cc_final: 0.9288 (ttp) REVERT: M 639 LEU cc_start: 0.9212 (OUTLIER) cc_final: 0.8753 (mt) REVERT: N 434 GLN cc_start: 0.8954 (tt0) cc_final: 0.8623 (mm-40) REVERT: N 468 LEU cc_start: 0.8196 (OUTLIER) cc_final: 0.7987 (mp) REVERT: N 504 ARG cc_start: 0.8016 (ttt180) cc_final: 0.7614 (ttm-80) REVERT: N 574 LYS cc_start: 0.9074 (OUTLIER) cc_final: 0.8823 (tmtt) REVERT: N 580 ILE cc_start: 0.8517 (OUTLIER) cc_final: 0.8290 (pt) REVERT: N 641 LYS cc_start: 0.8518 (mmtt) cc_final: 0.8148 (mmmt) REVERT: O 434 GLN cc_start: 0.8955 (tt0) cc_final: 0.8623 (mm-40) REVERT: O 468 LEU cc_start: 0.8195 (OUTLIER) cc_final: 0.7987 (mp) REVERT: O 504 ARG cc_start: 0.8016 (ttt180) cc_final: 0.7614 (ttm-80) REVERT: O 574 LYS cc_start: 0.9074 (OUTLIER) cc_final: 0.8823 (tmtt) REVERT: O 580 ILE cc_start: 0.8518 (OUTLIER) cc_final: 0.8290 (pt) REVERT: O 641 LYS cc_start: 0.8518 (mmtt) cc_final: 0.8148 (mmmt) REVERT: P 438 GLN cc_start: 0.7815 (tm-30) cc_final: 0.7539 (tm-30) REVERT: P 499 MET cc_start: 0.5792 (mtt) cc_final: 0.5459 (mmt) REVERT: P 574 LYS cc_start: 0.9122 (OUTLIER) cc_final: 0.8735 (ttmt) REVERT: P 637 LYS cc_start: 0.9244 (mtpt) cc_final: 0.8979 (mttm) REVERT: P 639 LEU cc_start: 0.9199 (OUTLIER) cc_final: 0.8993 (mp) REVERT: Q 429 ARG cc_start: 0.5910 (ttm110) cc_final: 0.5469 (tpp-160) REVERT: Q 499 MET cc_start: 0.6125 (mtt) cc_final: 0.5545 (mmt) REVERT: Q 523 THR cc_start: 0.8304 (OUTLIER) cc_final: 0.7799 (t) REVERT: Q 574 LYS cc_start: 0.9110 (OUTLIER) cc_final: 0.8829 (tmtt) REVERT: Q 612 MET cc_start: 0.9576 (ttp) cc_final: 0.9253 (ttp) REVERT: Q 616 LEU cc_start: 0.9080 (OUTLIER) cc_final: 0.8681 (tp) REVERT: Q 637 LYS cc_start: 0.9216 (mtpt) cc_final: 0.9001 (mttm) REVERT: Q 640 GLU cc_start: 0.8725 (mt-10) cc_final: 0.8463 (mt-10) REVERT: Q 641 LYS cc_start: 0.8489 (tttt) cc_final: 0.8195 (mmmt) REVERT: Q 643 ILE cc_start: 0.8927 (OUTLIER) cc_final: 0.8647 (pt) REVERT: R 434 GLN cc_start: 0.9132 (tt0) cc_final: 0.8851 (mm-40) REVERT: R 466 LYS cc_start: 0.8576 (tptt) cc_final: 0.8227 (mtpp) REVERT: R 504 ARG cc_start: 0.7883 (ttt180) cc_final: 0.7541 (ttm-80) REVERT: R 512 SER cc_start: 0.9403 (t) cc_final: 0.9153 (p) REVERT: R 574 LYS cc_start: 0.9157 (OUTLIER) cc_final: 0.8847 (ttmt) REVERT: R 616 LEU cc_start: 0.9037 (OUTLIER) cc_final: 0.8677 (tp) REVERT: R 641 LYS cc_start: 0.8622 (tttt) cc_final: 0.8213 (mmmt) REVERT: S 434 GLN cc_start: 0.9014 (tt0) cc_final: 0.8682 (mm-40) REVERT: S 466 LYS cc_start: 0.8645 (tptt) cc_final: 0.8346 (mtpt) REVERT: S 499 MET cc_start: 0.5827 (mtt) cc_final: 0.5412 (mmt) REVERT: S 523 THR cc_start: 0.8377 (OUTLIER) cc_final: 0.7552 (t) REVERT: S 612 MET cc_start: 0.9551 (ttp) cc_final: 0.9287 (ttp) REVERT: S 639 LEU cc_start: 0.9212 (OUTLIER) cc_final: 0.8752 (mt) REVERT: T 434 GLN cc_start: 0.9008 (tt0) cc_final: 0.8659 (mm-40) REVERT: T 466 LYS cc_start: 0.8645 (tptt) cc_final: 0.8345 (mtpt) REVERT: T 499 MET cc_start: 0.5825 (mtt) cc_final: 0.5412 (mmt) REVERT: T 523 THR cc_start: 0.8375 (OUTLIER) cc_final: 0.7550 (t) REVERT: T 612 MET cc_start: 0.9552 (ttp) cc_final: 0.9289 (ttp) REVERT: T 639 LEU cc_start: 0.9213 (OUTLIER) cc_final: 0.8752 (mt) REVERT: U 434 GLN cc_start: 0.8955 (tt0) cc_final: 0.8623 (mm-40) REVERT: U 468 LEU cc_start: 0.8196 (OUTLIER) cc_final: 0.7990 (mp) REVERT: U 504 ARG cc_start: 0.8016 (ttt180) cc_final: 0.7615 (ttm-80) REVERT: U 574 LYS cc_start: 0.9074 (OUTLIER) cc_final: 0.8822 (tmtt) REVERT: U 580 ILE cc_start: 0.8516 (OUTLIER) cc_final: 0.8289 (pt) REVERT: U 641 LYS cc_start: 0.8519 (mmtt) cc_final: 0.8149 (mmmt) REVERT: V 438 GLN cc_start: 0.7789 (tm-30) cc_final: 0.7512 (tm-30) REVERT: V 499 MET cc_start: 0.5790 (mtt) cc_final: 0.5459 (mmt) REVERT: V 574 LYS cc_start: 0.9121 (OUTLIER) cc_final: 0.8731 (ttmt) REVERT: V 611 MET cc_start: 0.9503 (OUTLIER) cc_final: 0.8552 (mpt) REVERT: V 637 LYS cc_start: 0.9243 (mtpt) cc_final: 0.8973 (mttm) REVERT: V 639 LEU cc_start: 0.9200 (OUTLIER) cc_final: 0.8993 (mp) REVERT: W 429 ARG cc_start: 0.5912 (ttm110) cc_final: 0.5469 (tpp-160) REVERT: W 499 MET cc_start: 0.6126 (mtt) cc_final: 0.5548 (mmt) REVERT: W 523 THR cc_start: 0.8305 (OUTLIER) cc_final: 0.7800 (t) REVERT: W 574 LYS cc_start: 0.9110 (OUTLIER) cc_final: 0.8830 (tmtt) REVERT: W 612 MET cc_start: 0.9577 (ttp) cc_final: 0.9255 (ttp) REVERT: W 616 LEU cc_start: 0.9083 (OUTLIER) cc_final: 0.8683 (tp) REVERT: W 637 LYS cc_start: 0.9217 (mtpt) cc_final: 0.8999 (mttm) REVERT: W 640 GLU cc_start: 0.8724 (mt-10) cc_final: 0.8494 (mt-10) REVERT: W 641 LYS cc_start: 0.8503 (tttt) cc_final: 0.8154 (mmmt) REVERT: W 643 ILE cc_start: 0.8927 (OUTLIER) cc_final: 0.8620 (pt) REVERT: X 434 GLN cc_start: 0.9132 (tt0) cc_final: 0.8851 (mm-40) REVERT: X 466 LYS cc_start: 0.8575 (tptt) cc_final: 0.8226 (mtpp) REVERT: X 504 ARG cc_start: 0.7883 (ttt180) cc_final: 0.7541 (ttm-80) REVERT: X 512 SER cc_start: 0.9403 (t) cc_final: 0.9154 (p) REVERT: X 574 LYS cc_start: 0.9156 (OUTLIER) cc_final: 0.8846 (ttmt) REVERT: X 616 LEU cc_start: 0.9037 (OUTLIER) cc_final: 0.8677 (tp) REVERT: X 641 LYS cc_start: 0.8622 (tttt) cc_final: 0.8214 (mmmt) REVERT: Y 434 GLN cc_start: 0.9132 (tt0) cc_final: 0.8851 (mm-40) REVERT: Y 466 LYS cc_start: 0.8577 (tptt) cc_final: 0.8227 (mtpp) REVERT: Y 504 ARG cc_start: 0.7884 (ttt180) cc_final: 0.7541 (ttm-80) REVERT: Y 512 SER cc_start: 0.9401 (t) cc_final: 0.9151 (p) REVERT: Y 574 LYS cc_start: 0.9156 (OUTLIER) cc_final: 0.8846 (ttmt) REVERT: Y 616 LEU cc_start: 0.9037 (OUTLIER) cc_final: 0.8676 (tp) REVERT: Y 641 LYS cc_start: 0.8621 (tttt) cc_final: 0.8219 (mmmt) REVERT: Z 434 GLN cc_start: 0.9014 (tt0) cc_final: 0.8683 (mm-40) REVERT: Z 466 LYS cc_start: 0.8645 (tptt) cc_final: 0.8346 (mtpt) REVERT: Z 499 MET cc_start: 0.5827 (mtt) cc_final: 0.5411 (mmt) REVERT: Z 523 THR cc_start: 0.8378 (OUTLIER) cc_final: 0.7551 (t) REVERT: Z 612 MET cc_start: 0.9551 (ttp) cc_final: 0.9288 (ttp) REVERT: Z 639 LEU cc_start: 0.9212 (OUTLIER) cc_final: 0.8753 (mt) REVERT: 1 434 GLN cc_start: 0.8954 (tt0) cc_final: 0.8623 (mm-40) REVERT: 1 468 LEU cc_start: 0.8196 (OUTLIER) cc_final: 0.7988 (mp) REVERT: 1 504 ARG cc_start: 0.8016 (ttt180) cc_final: 0.7614 (ttm-80) REVERT: 1 574 LYS cc_start: 0.9074 (OUTLIER) cc_final: 0.8823 (tmtt) REVERT: 1 580 ILE cc_start: 0.8517 (OUTLIER) cc_final: 0.8290 (pt) REVERT: 1 641 LYS cc_start: 0.8518 (mmtt) cc_final: 0.8148 (mmmt) REVERT: 2 438 GLN cc_start: 0.7822 (tm-30) cc_final: 0.7541 (tm-30) REVERT: 2 499 MET cc_start: 0.5791 (mtt) cc_final: 0.5460 (mmt) REVERT: 2 574 LYS cc_start: 0.9122 (OUTLIER) cc_final: 0.8730 (ttmt) REVERT: 2 637 LYS cc_start: 0.9244 (mtpt) cc_final: 0.8979 (mttm) REVERT: 2 639 LEU cc_start: 0.9199 (OUTLIER) cc_final: 0.8993 (mp) REVERT: 3 434 GLN cc_start: 0.8937 (tt0) cc_final: 0.8724 (mm-40) REVERT: 3 435 ARG cc_start: 0.6424 (ttp-170) cc_final: 0.6147 (ttt90) REVERT: 3 499 MET cc_start: 0.6124 (mtt) cc_final: 0.5546 (mmt) REVERT: 3 523 THR cc_start: 0.8301 (OUTLIER) cc_final: 0.7794 (t) REVERT: 3 574 LYS cc_start: 0.9110 (OUTLIER) cc_final: 0.8830 (tmtt) REVERT: 3 612 MET cc_start: 0.9575 (ttp) cc_final: 0.9253 (ttp) REVERT: 3 616 LEU cc_start: 0.9080 (OUTLIER) cc_final: 0.8682 (tp) REVERT: 3 637 LYS cc_start: 0.9216 (mtpt) cc_final: 0.9001 (mttm) REVERT: 3 640 GLU cc_start: 0.8725 (mt-10) cc_final: 0.8463 (mt-10) REVERT: 3 641 LYS cc_start: 0.8490 (tttt) cc_final: 0.8195 (mmmt) REVERT: 3 643 ILE cc_start: 0.8927 (OUTLIER) cc_final: 0.8647 (pt) REVERT: 4 438 GLN cc_start: 0.7813 (tm-30) cc_final: 0.7535 (tm-30) REVERT: 4 499 MET cc_start: 0.5789 (mtt) cc_final: 0.5463 (mmt) REVERT: 4 574 LYS cc_start: 0.9121 (OUTLIER) cc_final: 0.8731 (ttmt) REVERT: 4 611 MET cc_start: 0.9503 (OUTLIER) cc_final: 0.8551 (mpt) REVERT: 4 637 LYS cc_start: 0.9243 (mtpt) cc_final: 0.8973 (mttm) REVERT: 4 639 LEU cc_start: 0.9198 (OUTLIER) cc_final: 0.8993 (mp) REVERT: 5 434 GLN cc_start: 0.8937 (tt0) cc_final: 0.8718 (mm-40) REVERT: 5 435 ARG cc_start: 0.6425 (ttp-170) cc_final: 0.6147 (ttt90) REVERT: 5 499 MET cc_start: 0.6122 (mtt) cc_final: 0.5545 (mmt) REVERT: 5 523 THR cc_start: 0.8302 (OUTLIER) cc_final: 0.7796 (t) REVERT: 5 574 LYS cc_start: 0.9111 (OUTLIER) cc_final: 0.8831 (tmtt) REVERT: 5 612 MET cc_start: 0.9574 (ttp) cc_final: 0.9253 (ttp) REVERT: 5 616 LEU cc_start: 0.9081 (OUTLIER) cc_final: 0.8683 (tp) REVERT: 5 637 LYS cc_start: 0.9216 (mtpt) cc_final: 0.8998 (mttm) REVERT: 5 640 GLU cc_start: 0.8724 (mt-10) cc_final: 0.8495 (mt-10) REVERT: 5 641 LYS cc_start: 0.8488 (tttt) cc_final: 0.8144 (mmmt) REVERT: 5 643 ILE cc_start: 0.8927 (OUTLIER) cc_final: 0.8627 (pt) REVERT: 6 434 GLN cc_start: 0.9131 (tt0) cc_final: 0.8850 (mm-40) REVERT: 6 466 LYS cc_start: 0.8578 (tptt) cc_final: 0.8228 (mtpp) REVERT: 6 504 ARG cc_start: 0.7883 (ttt180) cc_final: 0.7541 (ttm-80) REVERT: 6 512 SER cc_start: 0.9401 (t) cc_final: 0.9151 (p) REVERT: 6 574 LYS cc_start: 0.9154 (OUTLIER) cc_final: 0.8843 (ttmt) REVERT: 6 616 LEU cc_start: 0.9038 (OUTLIER) cc_final: 0.8677 (tp) REVERT: 6 641 LYS cc_start: 0.8621 (tttt) cc_final: 0.8219 (mmmt) REVERT: 7 434 GLN cc_start: 0.9007 (tt0) cc_final: 0.8660 (mm-40) REVERT: 7 466 LYS cc_start: 0.8645 (tptt) cc_final: 0.8346 (mtpt) REVERT: 7 499 MET cc_start: 0.5810 (mtt) cc_final: 0.5410 (mmt) REVERT: 7 523 THR cc_start: 0.8374 (OUTLIER) cc_final: 0.7549 (t) REVERT: 7 612 MET cc_start: 0.9553 (ttp) cc_final: 0.9286 (ttp) REVERT: 7 639 LEU cc_start: 0.9213 (OUTLIER) cc_final: 0.8752 (mt) REVERT: 8 434 GLN cc_start: 0.8955 (tt0) cc_final: 0.8624 (mm-40) REVERT: 8 468 LEU cc_start: 0.8195 (OUTLIER) cc_final: 0.7988 (mp) REVERT: 8 504 ARG cc_start: 0.8015 (ttt180) cc_final: 0.7614 (ttm-80) REVERT: 8 574 LYS cc_start: 0.9074 (OUTLIER) cc_final: 0.8822 (tmtt) REVERT: 8 580 ILE cc_start: 0.8518 (OUTLIER) cc_final: 0.8290 (pt) REVERT: 8 641 LYS cc_start: 0.8517 (mmtt) cc_final: 0.8148 (mmmt) REVERT: 9 434 GLN cc_start: 0.8955 (tt0) cc_final: 0.8623 (mm-40) REVERT: 9 468 LEU cc_start: 0.8195 (OUTLIER) cc_final: 0.7989 (mp) REVERT: 9 504 ARG cc_start: 0.8017 (ttt180) cc_final: 0.7615 (ttm-80) REVERT: 9 574 LYS cc_start: 0.9075 (OUTLIER) cc_final: 0.8823 (tmtt) REVERT: 9 580 ILE cc_start: 0.8517 (OUTLIER) cc_final: 0.8289 (pt) REVERT: 9 641 LYS cc_start: 0.8518 (mmtt) cc_final: 0.8148 (mmmt) REVERT: a 438 GLN cc_start: 0.7821 (tm-30) cc_final: 0.7537 (tm-30) REVERT: a 499 MET cc_start: 0.5791 (mtt) cc_final: 0.5459 (mmt) REVERT: a 574 LYS cc_start: 0.9120 (OUTLIER) cc_final: 0.8735 (ttmt) REVERT: a 611 MET cc_start: 0.9502 (OUTLIER) cc_final: 0.8543 (mpt) REVERT: a 637 LYS cc_start: 0.9242 (mtpt) cc_final: 0.8971 (mttm) REVERT: a 639 LEU cc_start: 0.9200 (OUTLIER) cc_final: 0.8995 (mp) REVERT: b 468 LEU cc_start: 0.7865 (OUTLIER) cc_final: 0.7330 (mt) REVERT: b 499 MET cc_start: 0.6124 (mtt) cc_final: 0.5547 (mmt) REVERT: b 523 THR cc_start: 0.8301 (OUTLIER) cc_final: 0.7798 (t) REVERT: b 574 LYS cc_start: 0.9111 (OUTLIER) cc_final: 0.8829 (tmtt) REVERT: b 612 MET cc_start: 0.9577 (ttp) cc_final: 0.9258 (ttp) REVERT: b 616 LEU cc_start: 0.9081 (OUTLIER) cc_final: 0.8682 (tp) REVERT: b 637 LYS cc_start: 0.9215 (mtpt) cc_final: 0.8999 (mttm) REVERT: b 640 GLU cc_start: 0.8722 (mt-10) cc_final: 0.8500 (mt-10) REVERT: b 641 LYS cc_start: 0.8503 (tttt) cc_final: 0.8155 (mmmt) REVERT: b 643 ILE cc_start: 0.8935 (OUTLIER) cc_final: 0.8624 (pt) REVERT: c 434 GLN cc_start: 0.9132 (tt0) cc_final: 0.8850 (mm-40) REVERT: c 466 LYS cc_start: 0.8578 (tptt) cc_final: 0.8227 (mtpp) REVERT: c 504 ARG cc_start: 0.7882 (ttt180) cc_final: 0.7541 (ttm-80) REVERT: c 512 SER cc_start: 0.9401 (t) cc_final: 0.9152 (p) REVERT: c 574 LYS cc_start: 0.9156 (OUTLIER) cc_final: 0.8846 (ttmt) REVERT: c 616 LEU cc_start: 0.9037 (OUTLIER) cc_final: 0.8676 (tp) REVERT: c 641 LYS cc_start: 0.8621 (tttt) cc_final: 0.8219 (mmmt) REVERT: d 434 GLN cc_start: 0.9014 (tt0) cc_final: 0.8682 (mm-40) REVERT: d 466 LYS cc_start: 0.8645 (tptt) cc_final: 0.8346 (mtpt) REVERT: d 499 MET cc_start: 0.5830 (mtt) cc_final: 0.5414 (mmt) REVERT: d 523 THR cc_start: 0.8378 (OUTLIER) cc_final: 0.7550 (t) REVERT: d 612 MET cc_start: 0.9551 (ttp) cc_final: 0.9289 (ttp) REVERT: d 639 LEU cc_start: 0.9213 (OUTLIER) cc_final: 0.8753 (mt) REVERT: e 434 GLN cc_start: 0.9014 (tt0) cc_final: 0.8682 (mm-40) REVERT: e 466 LYS cc_start: 0.8645 (tptt) cc_final: 0.8346 (mtpt) REVERT: e 499 MET cc_start: 0.5830 (mtt) cc_final: 0.5414 (mmt) REVERT: e 523 THR cc_start: 0.8378 (OUTLIER) cc_final: 0.7550 (t) REVERT: e 612 MET cc_start: 0.9551 (ttp) cc_final: 0.9289 (ttp) REVERT: e 639 LEU cc_start: 0.9214 (OUTLIER) cc_final: 0.8753 (mt) REVERT: f 434 GLN cc_start: 0.8955 (tt0) cc_final: 0.8623 (mm-40) REVERT: f 468 LEU cc_start: 0.8195 (OUTLIER) cc_final: 0.7989 (mp) REVERT: f 504 ARG cc_start: 0.8017 (ttt180) cc_final: 0.7615 (ttm-80) REVERT: f 574 LYS cc_start: 0.9075 (OUTLIER) cc_final: 0.8823 (tmtt) REVERT: f 580 ILE cc_start: 0.8517 (OUTLIER) cc_final: 0.8289 (pt) REVERT: f 641 LYS cc_start: 0.8518 (mmtt) cc_final: 0.8148 (mmmt) REVERT: g 438 GLN cc_start: 0.7790 (tm-30) cc_final: 0.7513 (tm-30) REVERT: g 499 MET cc_start: 0.5791 (mtt) cc_final: 0.5461 (mmt) REVERT: g 574 LYS cc_start: 0.9120 (OUTLIER) cc_final: 0.8735 (ttmt) REVERT: g 611 MET cc_start: 0.9502 (OUTLIER) cc_final: 0.8551 (mpt) REVERT: g 637 LYS cc_start: 0.9242 (mtpt) cc_final: 0.8971 (mttm) REVERT: g 639 LEU cc_start: 0.9199 (OUTLIER) cc_final: 0.8995 (mp) REVERT: h 434 GLN cc_start: 0.8937 (tt0) cc_final: 0.8723 (mm-40) REVERT: h 435 ARG cc_start: 0.6424 (ttp-170) cc_final: 0.6146 (ttt90) REVERT: h 468 LEU cc_start: 0.7865 (OUTLIER) cc_final: 0.7329 (mt) REVERT: h 499 MET cc_start: 0.6123 (mtt) cc_final: 0.5550 (mmt) REVERT: h 523 THR cc_start: 0.8300 (OUTLIER) cc_final: 0.7791 (t) REVERT: h 574 LYS cc_start: 0.9110 (OUTLIER) cc_final: 0.8830 (tmtt) REVERT: h 612 MET cc_start: 0.9576 (ttp) cc_final: 0.9348 (ttp) REVERT: h 616 LEU cc_start: 0.9081 (OUTLIER) cc_final: 0.8682 (tp) REVERT: h 637 LYS cc_start: 0.9215 (mtpt) cc_final: 0.8996 (mttm) REVERT: h 640 GLU cc_start: 0.8722 (mt-10) cc_final: 0.8500 (mt-10) REVERT: h 641 LYS cc_start: 0.8503 (tttt) cc_final: 0.8156 (mmmt) REVERT: h 643 ILE cc_start: 0.8935 (OUTLIER) cc_final: 0.8624 (pt) REVERT: i 434 GLN cc_start: 0.9132 (tt0) cc_final: 0.8851 (mm-40) REVERT: i 466 LYS cc_start: 0.8578 (tptt) cc_final: 0.8228 (mtpp) REVERT: i 504 ARG cc_start: 0.7883 (ttt180) cc_final: 0.7541 (ttm-80) REVERT: i 512 SER cc_start: 0.9400 (t) cc_final: 0.9152 (p) REVERT: i 574 LYS cc_start: 0.9156 (OUTLIER) cc_final: 0.8846 (ttmt) REVERT: i 616 LEU cc_start: 0.9037 (OUTLIER) cc_final: 0.8676 (tp) REVERT: i 641 LYS cc_start: 0.8622 (tttt) cc_final: 0.8220 (mmmt) REVERT: j 434 GLN cc_start: 0.9132 (tt0) cc_final: 0.8851 (mm-40) REVERT: j 466 LYS cc_start: 0.8575 (tptt) cc_final: 0.8225 (mtpp) REVERT: j 504 ARG cc_start: 0.7883 (ttt180) cc_final: 0.7541 (ttm-80) REVERT: j 512 SER cc_start: 0.9402 (t) cc_final: 0.9153 (p) REVERT: j 574 LYS cc_start: 0.9155 (OUTLIER) cc_final: 0.8845 (ttmt) REVERT: j 616 LEU cc_start: 0.9037 (OUTLIER) cc_final: 0.8676 (tp) REVERT: j 641 LYS cc_start: 0.8620 (tttt) cc_final: 0.8218 (mmmt) REVERT: k 434 GLN cc_start: 0.9015 (tt0) cc_final: 0.8683 (mm-40) REVERT: k 466 LYS cc_start: 0.8644 (tptt) cc_final: 0.8346 (mtpt) REVERT: k 499 MET cc_start: 0.5811 (mtt) cc_final: 0.5412 (mmt) REVERT: k 523 THR cc_start: 0.8376 (OUTLIER) cc_final: 0.7550 (t) REVERT: k 612 MET cc_start: 0.9553 (ttp) cc_final: 0.9287 (ttp) REVERT: k 639 LEU cc_start: 0.9214 (OUTLIER) cc_final: 0.8753 (mt) REVERT: l 434 GLN cc_start: 0.8955 (tt0) cc_final: 0.8623 (mm-40) REVERT: l 468 LEU cc_start: 0.8197 (OUTLIER) cc_final: 0.7991 (mp) REVERT: l 504 ARG cc_start: 0.8016 (ttt180) cc_final: 0.7615 (ttm-80) REVERT: l 574 LYS cc_start: 0.9074 (OUTLIER) cc_final: 0.8823 (tmtt) REVERT: l 580 ILE cc_start: 0.8516 (OUTLIER) cc_final: 0.8289 (pt) REVERT: l 641 LYS cc_start: 0.8520 (mmtt) cc_final: 0.8150 (mmmt) REVERT: m 438 GLN cc_start: 0.7787 (tm-30) cc_final: 0.7511 (tm-30) REVERT: m 499 MET cc_start: 0.5791 (mtt) cc_final: 0.5459 (mmt) REVERT: m 574 LYS cc_start: 0.9121 (OUTLIER) cc_final: 0.8730 (ttmt) REVERT: m 611 MET cc_start: 0.9503 (OUTLIER) cc_final: 0.8552 (mpt) REVERT: m 637 LYS cc_start: 0.9243 (mtpt) cc_final: 0.8973 (mttm) REVERT: m 639 LEU cc_start: 0.9200 (OUTLIER) cc_final: 0.8993 (mp) REVERT: n 434 GLN cc_start: 0.8938 (tt0) cc_final: 0.8723 (mm-40) REVERT: n 435 ARG cc_start: 0.6426 (ttp-170) cc_final: 0.6145 (ttt90) REVERT: n 499 MET cc_start: 0.6126 (mtt) cc_final: 0.5549 (mmt) REVERT: n 523 THR cc_start: 0.8302 (OUTLIER) cc_final: 0.7796 (t) REVERT: n 574 LYS cc_start: 0.9110 (OUTLIER) cc_final: 0.8831 (tmtt) REVERT: n 612 MET cc_start: 0.9576 (ttp) cc_final: 0.9255 (ttp) REVERT: n 616 LEU cc_start: 0.9083 (OUTLIER) cc_final: 0.8683 (tp) REVERT: n 637 LYS cc_start: 0.9217 (mtpt) cc_final: 0.8999 (mttm) REVERT: n 640 GLU cc_start: 0.8724 (mt-10) cc_final: 0.8493 (mt-10) REVERT: n 641 LYS cc_start: 0.8503 (tttt) cc_final: 0.8155 (mmmt) REVERT: n 643 ILE cc_start: 0.8927 (OUTLIER) cc_final: 0.8621 (pt) REVERT: o 438 GLN cc_start: 0.7821 (tm-30) cc_final: 0.7537 (tm-30) REVERT: o 499 MET cc_start: 0.5791 (mtt) cc_final: 0.5459 (mmt) REVERT: o 574 LYS cc_start: 0.9120 (OUTLIER) cc_final: 0.8735 (ttmt) REVERT: o 611 MET cc_start: 0.9502 (OUTLIER) cc_final: 0.8543 (mpt) REVERT: o 637 LYS cc_start: 0.9242 (mtpt) cc_final: 0.8971 (mttm) REVERT: o 639 LEU cc_start: 0.9200 (OUTLIER) cc_final: 0.8995 (mp) REVERT: p 434 GLN cc_start: 0.8937 (tt0) cc_final: 0.8722 (mm-40) REVERT: p 435 ARG cc_start: 0.6423 (ttp-170) cc_final: 0.6144 (ttt90) REVERT: p 468 LEU cc_start: 0.7865 (OUTLIER) cc_final: 0.7329 (mt) REVERT: p 499 MET cc_start: 0.6124 (mtt) cc_final: 0.5550 (mmt) REVERT: p 523 THR cc_start: 0.8300 (OUTLIER) cc_final: 0.7793 (t) REVERT: p 574 LYS cc_start: 0.9111 (OUTLIER) cc_final: 0.8830 (tmtt) REVERT: p 612 MET cc_start: 0.9576 (ttp) cc_final: 0.9348 (ttp) REVERT: p 616 LEU cc_start: 0.9082 (OUTLIER) cc_final: 0.8681 (tp) REVERT: p 637 LYS cc_start: 0.9215 (mtpt) cc_final: 0.8996 (mttm) REVERT: p 640 GLU cc_start: 0.8722 (mt-10) cc_final: 0.8499 (mt-10) REVERT: p 641 LYS cc_start: 0.8503 (tttt) cc_final: 0.8155 (mmmt) REVERT: p 643 ILE cc_start: 0.8935 (OUTLIER) cc_final: 0.8624 (pt) REVERT: q 434 GLN cc_start: 0.9131 (tt0) cc_final: 0.8850 (mm-40) REVERT: q 466 LYS cc_start: 0.8577 (tptt) cc_final: 0.8228 (mtpp) REVERT: q 504 ARG cc_start: 0.7882 (ttt180) cc_final: 0.7541 (ttm-80) REVERT: q 512 SER cc_start: 0.9401 (t) cc_final: 0.9152 (p) REVERT: q 574 LYS cc_start: 0.9156 (OUTLIER) cc_final: 0.8845 (ttmt) REVERT: q 616 LEU cc_start: 0.9038 (OUTLIER) cc_final: 0.8677 (tp) REVERT: q 641 LYS cc_start: 0.8622 (tttt) cc_final: 0.8220 (mmmt) REVERT: r 434 GLN cc_start: 0.9014 (tt0) cc_final: 0.8682 (mm-40) REVERT: r 466 LYS cc_start: 0.8646 (tptt) cc_final: 0.8347 (mtpt) REVERT: r 499 MET cc_start: 0.5813 (mtt) cc_final: 0.5413 (mmt) REVERT: r 523 THR cc_start: 0.8376 (OUTLIER) cc_final: 0.7548 (t) REVERT: r 612 MET cc_start: 0.9553 (ttp) cc_final: 0.9287 (ttp) REVERT: r 639 LEU cc_start: 0.9214 (OUTLIER) cc_final: 0.8753 (mt) REVERT: s 434 GLN cc_start: 0.8954 (tt0) cc_final: 0.8623 (mm-40) REVERT: s 468 LEU cc_start: 0.8197 (OUTLIER) cc_final: 0.7990 (mp) REVERT: s 504 ARG cc_start: 0.8017 (ttt180) cc_final: 0.7615 (ttm-80) REVERT: s 574 LYS cc_start: 0.9075 (OUTLIER) cc_final: 0.8823 (tmtt) REVERT: s 580 ILE cc_start: 0.8517 (OUTLIER) cc_final: 0.8289 (pt) REVERT: s 641 LYS cc_start: 0.8519 (mmtt) cc_final: 0.8148 (mmmt) REVERT: t 434 GLN cc_start: 0.8955 (tt0) cc_final: 0.8624 (mm-40) REVERT: t 468 LEU cc_start: 0.8196 (OUTLIER) cc_final: 0.7990 (mp) REVERT: t 504 ARG cc_start: 0.8016 (ttt180) cc_final: 0.7615 (ttm-80) REVERT: t 574 LYS cc_start: 0.9074 (OUTLIER) cc_final: 0.8823 (tmtt) REVERT: t 580 ILE cc_start: 0.8516 (OUTLIER) cc_final: 0.8289 (pt) REVERT: t 641 LYS cc_start: 0.8520 (mmtt) cc_final: 0.8150 (mmmt) REVERT: u 438 GLN cc_start: 0.7789 (tm-30) cc_final: 0.7512 (tm-30) REVERT: u 499 MET cc_start: 0.5791 (mtt) cc_final: 0.5459 (mmt) REVERT: u 574 LYS cc_start: 0.9121 (OUTLIER) cc_final: 0.8731 (ttmt) REVERT: u 611 MET cc_start: 0.9503 (OUTLIER) cc_final: 0.8553 (mpt) REVERT: u 637 LYS cc_start: 0.9243 (mtpt) cc_final: 0.8973 (mttm) REVERT: u 639 LEU cc_start: 0.9200 (OUTLIER) cc_final: 0.8993 (mp) REVERT: v 434 GLN cc_start: 0.8938 (tt0) cc_final: 0.8723 (mm-40) REVERT: v 435 ARG cc_start: 0.6426 (ttp-170) cc_final: 0.6145 (ttt90) REVERT: v 499 MET cc_start: 0.6126 (mtt) cc_final: 0.5549 (mmt) REVERT: v 523 THR cc_start: 0.8303 (OUTLIER) cc_final: 0.7796 (t) REVERT: v 574 LYS cc_start: 0.9110 (OUTLIER) cc_final: 0.8831 (tmtt) REVERT: v 612 MET cc_start: 0.9576 (ttp) cc_final: 0.9255 (ttp) REVERT: v 616 LEU cc_start: 0.9083 (OUTLIER) cc_final: 0.8683 (tp) REVERT: v 637 LYS cc_start: 0.9217 (mtpt) cc_final: 0.8999 (mttm) REVERT: v 640 GLU cc_start: 0.8724 (mt-10) cc_final: 0.8493 (mt-10) REVERT: v 641 LYS cc_start: 0.8503 (tttt) cc_final: 0.8155 (mmmt) REVERT: v 643 ILE cc_start: 0.8927 (OUTLIER) cc_final: 0.8620 (pt) REVERT: w 434 GLN cc_start: 0.9132 (tt0) cc_final: 0.8851 (mm-40) REVERT: w 466 LYS cc_start: 0.8575 (tptt) cc_final: 0.8225 (mtpp) REVERT: w 504 ARG cc_start: 0.7883 (ttt180) cc_final: 0.7541 (ttm-80) REVERT: w 512 SER cc_start: 0.9402 (t) cc_final: 0.9153 (p) REVERT: w 574 LYS cc_start: 0.9155 (OUTLIER) cc_final: 0.8845 (ttmt) REVERT: w 616 LEU cc_start: 0.9037 (OUTLIER) cc_final: 0.8676 (tp) REVERT: w 641 LYS cc_start: 0.8620 (tttt) cc_final: 0.8218 (mmmt) REVERT: x 434 GLN cc_start: 0.9015 (tt0) cc_final: 0.8683 (mm-40) REVERT: x 466 LYS cc_start: 0.8644 (tptt) cc_final: 0.8346 (mtpt) REVERT: x 499 MET cc_start: 0.5810 (mtt) cc_final: 0.5411 (mmt) REVERT: x 523 THR cc_start: 0.8376 (OUTLIER) cc_final: 0.7550 (t) REVERT: x 612 MET cc_start: 0.9552 (ttp) cc_final: 0.9287 (ttp) REVERT: x 639 LEU cc_start: 0.9213 (OUTLIER) cc_final: 0.8753 (mt) outliers start: 1242 outliers final: 705 residues processed: 3028 average time/residue: 0.8825 time to fit residues: 4549.9462 Evaluate side-chains 2757 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 873 poor density : 1884 time to evaluate : 7.948 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 419 VAL Chi-restraints excluded: chain 0 residue 437 MET Chi-restraints excluded: chain 0 residue 502 VAL Chi-restraints excluded: chain 0 residue 506 ASN Chi-restraints excluded: chain 0 residue 523 THR Chi-restraints excluded: chain 0 residue 536 THR Chi-restraints excluded: chain 0 residue 566 SER Chi-restraints excluded: chain 0 residue 574 LYS Chi-restraints excluded: chain 0 residue 579 ILE Chi-restraints excluded: chain 0 residue 580 ILE Chi-restraints excluded: chain 0 residue 588 LEU Chi-restraints excluded: chain 0 residue 610 SER Chi-restraints excluded: chain 0 residue 639 LEU Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 438 GLN Chi-restraints excluded: chain A residue 468 LEU Chi-restraints excluded: chain A residue 506 ASN Chi-restraints excluded: chain A residue 508 VAL Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 536 THR Chi-restraints excluded: chain A residue 556 HIS Chi-restraints excluded: chain A residue 566 SER Chi-restraints excluded: chain A residue 574 LYS Chi-restraints excluded: chain A residue 579 ILE Chi-restraints excluded: chain A residue 580 ILE Chi-restraints excluded: chain A residue 610 SER Chi-restraints excluded: chain B residue 419 VAL Chi-restraints excluded: chain B residue 462 LYS Chi-restraints excluded: chain B residue 467 ILE Chi-restraints excluded: chain B residue 502 VAL Chi-restraints excluded: chain B residue 506 ASN Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 536 THR Chi-restraints excluded: chain B residue 541 VAL Chi-restraints excluded: chain B residue 556 HIS Chi-restraints excluded: chain B residue 566 SER Chi-restraints excluded: chain B residue 574 LYS Chi-restraints excluded: chain B residue 579 ILE Chi-restraints excluded: chain B residue 610 SER Chi-restraints excluded: chain B residue 611 MET Chi-restraints excluded: chain B residue 615 THR Chi-restraints excluded: chain B residue 639 LEU Chi-restraints excluded: chain C residue 419 VAL Chi-restraints excluded: chain C residue 423 ILE Chi-restraints excluded: chain C residue 502 VAL Chi-restraints excluded: chain C residue 506 ASN Chi-restraints excluded: chain C residue 521 LEU Chi-restraints excluded: chain C residue 523 THR Chi-restraints excluded: chain C residue 534 VAL Chi-restraints excluded: chain C residue 536 THR Chi-restraints excluded: chain C residue 553 LEU Chi-restraints excluded: chain C residue 566 SER Chi-restraints excluded: chain C residue 574 LYS Chi-restraints excluded: chain C residue 579 ILE Chi-restraints excluded: chain C residue 580 ILE Chi-restraints excluded: chain C residue 588 LEU Chi-restraints excluded: chain C residue 610 SER Chi-restraints excluded: chain C residue 616 LEU Chi-restraints excluded: chain C residue 639 LEU Chi-restraints excluded: chain C residue 643 ILE Chi-restraints excluded: chain D residue 419 VAL Chi-restraints excluded: chain D residue 423 ILE Chi-restraints excluded: chain D residue 468 LEU Chi-restraints excluded: chain D residue 502 VAL Chi-restraints excluded: chain D residue 506 ASN Chi-restraints excluded: chain D residue 534 VAL Chi-restraints excluded: chain D residue 536 THR Chi-restraints excluded: chain D residue 566 SER Chi-restraints excluded: chain D residue 574 LYS Chi-restraints excluded: chain D residue 579 ILE Chi-restraints excluded: chain D residue 580 ILE Chi-restraints excluded: chain D residue 610 SER Chi-restraints excluded: chain D residue 616 LEU Chi-restraints excluded: chain D residue 646 LEU Chi-restraints excluded: chain E residue 419 VAL Chi-restraints excluded: chain E residue 423 ILE Chi-restraints excluded: chain E residue 468 LEU Chi-restraints excluded: chain E residue 502 VAL Chi-restraints excluded: chain E residue 506 ASN Chi-restraints excluded: chain E residue 534 VAL Chi-restraints excluded: chain E residue 536 THR Chi-restraints excluded: chain E residue 566 SER Chi-restraints excluded: chain E residue 574 LYS Chi-restraints excluded: chain E residue 579 ILE Chi-restraints excluded: chain E residue 580 ILE Chi-restraints excluded: chain E residue 610 SER Chi-restraints excluded: chain E residue 616 LEU Chi-restraints excluded: chain F residue 419 VAL Chi-restraints excluded: chain F residue 437 MET Chi-restraints excluded: chain F residue 502 VAL Chi-restraints excluded: chain F residue 506 ASN Chi-restraints excluded: chain F residue 523 THR Chi-restraints excluded: chain F residue 536 THR Chi-restraints excluded: chain F residue 566 SER Chi-restraints excluded: chain F residue 574 LYS Chi-restraints excluded: chain F residue 579 ILE Chi-restraints excluded: chain F residue 580 ILE Chi-restraints excluded: chain F residue 588 LEU Chi-restraints excluded: chain F residue 610 SER Chi-restraints excluded: chain F residue 639 LEU Chi-restraints excluded: chain G residue 419 VAL Chi-restraints excluded: chain G residue 438 GLN Chi-restraints excluded: chain G residue 468 LEU Chi-restraints excluded: chain G residue 506 ASN Chi-restraints excluded: chain G residue 508 VAL Chi-restraints excluded: chain G residue 534 VAL Chi-restraints excluded: chain G residue 536 THR Chi-restraints excluded: chain G residue 556 HIS Chi-restraints excluded: chain G residue 566 SER Chi-restraints excluded: chain G residue 574 LYS Chi-restraints excluded: chain G residue 579 ILE Chi-restraints excluded: chain G residue 580 ILE Chi-restraints excluded: chain G residue 610 SER Chi-restraints excluded: chain H residue 419 VAL Chi-restraints excluded: chain H residue 462 LYS Chi-restraints excluded: chain H residue 467 ILE Chi-restraints excluded: chain H residue 502 VAL Chi-restraints excluded: chain H residue 506 ASN Chi-restraints excluded: chain H residue 534 VAL Chi-restraints excluded: chain H residue 536 THR Chi-restraints excluded: chain H residue 541 VAL Chi-restraints excluded: chain H residue 556 HIS Chi-restraints excluded: chain H residue 566 SER Chi-restraints excluded: chain H residue 574 LYS Chi-restraints excluded: chain H residue 579 ILE Chi-restraints excluded: chain H residue 610 SER Chi-restraints excluded: chain H residue 611 MET Chi-restraints excluded: chain H residue 615 THR Chi-restraints excluded: chain H residue 639 LEU Chi-restraints excluded: chain I residue 419 VAL Chi-restraints excluded: chain I residue 423 ILE Chi-restraints excluded: chain I residue 502 VAL Chi-restraints excluded: chain I residue 506 ASN Chi-restraints excluded: chain I residue 521 LEU Chi-restraints excluded: chain I residue 523 THR Chi-restraints excluded: chain I residue 534 VAL Chi-restraints excluded: chain I residue 536 THR Chi-restraints excluded: chain I residue 553 LEU Chi-restraints excluded: chain I residue 566 SER Chi-restraints excluded: chain I residue 574 LYS Chi-restraints excluded: chain I residue 579 ILE Chi-restraints excluded: chain I residue 580 ILE Chi-restraints excluded: chain I residue 588 LEU Chi-restraints excluded: chain I residue 610 SER Chi-restraints excluded: chain I residue 616 LEU Chi-restraints excluded: chain I residue 639 LEU Chi-restraints excluded: chain I residue 643 ILE Chi-restraints excluded: chain J residue 419 VAL Chi-restraints excluded: chain J residue 462 LYS Chi-restraints excluded: chain J residue 467 ILE Chi-restraints excluded: chain J residue 502 VAL Chi-restraints excluded: chain J residue 506 ASN Chi-restraints excluded: chain J residue 534 VAL Chi-restraints excluded: chain J residue 536 THR Chi-restraints excluded: chain J residue 541 VAL Chi-restraints excluded: chain J residue 556 HIS Chi-restraints excluded: chain J residue 566 SER Chi-restraints excluded: chain J residue 574 LYS Chi-restraints excluded: chain J residue 579 ILE Chi-restraints excluded: chain J residue 610 SER Chi-restraints excluded: chain J residue 615 THR Chi-restraints excluded: chain J residue 639 LEU Chi-restraints excluded: chain K residue 419 VAL Chi-restraints excluded: chain K residue 423 ILE Chi-restraints excluded: chain K residue 502 VAL Chi-restraints excluded: chain K residue 506 ASN Chi-restraints excluded: chain K residue 521 LEU Chi-restraints excluded: chain K residue 523 THR Chi-restraints excluded: chain K residue 534 VAL Chi-restraints excluded: chain K residue 536 THR Chi-restraints excluded: chain K residue 553 LEU Chi-restraints excluded: chain K residue 566 SER Chi-restraints excluded: chain K residue 574 LYS Chi-restraints excluded: chain K residue 579 ILE Chi-restraints excluded: chain K residue 580 ILE Chi-restraints excluded: chain K residue 588 LEU Chi-restraints excluded: chain K residue 610 SER Chi-restraints excluded: chain K residue 616 LEU Chi-restraints excluded: chain K residue 639 LEU Chi-restraints excluded: chain K residue 643 ILE Chi-restraints excluded: chain L residue 419 VAL Chi-restraints excluded: chain L residue 423 ILE Chi-restraints excluded: chain L residue 468 LEU Chi-restraints excluded: chain L residue 502 VAL Chi-restraints excluded: chain L residue 506 ASN Chi-restraints excluded: chain L residue 534 VAL Chi-restraints excluded: chain L residue 536 THR Chi-restraints excluded: chain L residue 566 SER Chi-restraints excluded: chain L residue 574 LYS Chi-restraints excluded: chain L residue 579 ILE Chi-restraints excluded: chain L residue 580 ILE Chi-restraints excluded: chain L residue 610 SER Chi-restraints excluded: chain L residue 616 LEU Chi-restraints excluded: chain L residue 646 LEU Chi-restraints excluded: chain M residue 419 VAL Chi-restraints excluded: chain M residue 437 MET Chi-restraints excluded: chain M residue 502 VAL Chi-restraints excluded: chain M residue 506 ASN Chi-restraints excluded: chain M residue 523 THR Chi-restraints excluded: chain M residue 536 THR Chi-restraints excluded: chain M residue 566 SER Chi-restraints excluded: chain M residue 574 LYS Chi-restraints excluded: chain M residue 579 ILE Chi-restraints excluded: chain M residue 580 ILE Chi-restraints excluded: chain M residue 588 LEU Chi-restraints excluded: chain M residue 610 SER Chi-restraints excluded: chain M residue 639 LEU Chi-restraints excluded: chain N residue 419 VAL Chi-restraints excluded: chain N residue 438 GLN Chi-restraints excluded: chain N residue 468 LEU Chi-restraints excluded: chain N residue 506 ASN Chi-restraints excluded: chain N residue 508 VAL Chi-restraints excluded: chain N residue 534 VAL Chi-restraints excluded: chain N residue 536 THR Chi-restraints excluded: chain N residue 556 HIS Chi-restraints excluded: chain N residue 566 SER Chi-restraints excluded: chain N residue 574 LYS Chi-restraints excluded: chain N residue 579 ILE Chi-restraints excluded: chain N residue 580 ILE Chi-restraints excluded: chain N residue 610 SER Chi-restraints excluded: chain O residue 419 VAL Chi-restraints excluded: chain O residue 438 GLN Chi-restraints excluded: chain O residue 468 LEU Chi-restraints excluded: chain O residue 506 ASN Chi-restraints excluded: chain O residue 508 VAL Chi-restraints excluded: chain O residue 534 VAL Chi-restraints excluded: chain O residue 536 THR Chi-restraints excluded: chain O residue 556 HIS Chi-restraints excluded: chain O residue 566 SER Chi-restraints excluded: chain O residue 574 LYS Chi-restraints excluded: chain O residue 579 ILE Chi-restraints excluded: chain O residue 580 ILE Chi-restraints excluded: chain O residue 610 SER Chi-restraints excluded: chain P residue 419 VAL Chi-restraints excluded: chain P residue 462 LYS Chi-restraints excluded: chain P residue 467 ILE Chi-restraints excluded: chain P residue 502 VAL Chi-restraints excluded: chain P residue 506 ASN Chi-restraints excluded: chain P residue 534 VAL Chi-restraints excluded: chain P residue 536 THR Chi-restraints excluded: chain P residue 541 VAL Chi-restraints excluded: chain P residue 556 HIS Chi-restraints excluded: chain P residue 566 SER Chi-restraints excluded: chain P residue 574 LYS Chi-restraints excluded: chain P residue 579 ILE Chi-restraints excluded: chain P residue 610 SER Chi-restraints excluded: chain P residue 615 THR Chi-restraints excluded: chain P residue 639 LEU Chi-restraints excluded: chain Q residue 419 VAL Chi-restraints excluded: chain Q residue 423 ILE Chi-restraints excluded: chain Q residue 502 VAL Chi-restraints excluded: chain Q residue 506 ASN Chi-restraints excluded: chain Q residue 521 LEU Chi-restraints excluded: chain Q residue 523 THR Chi-restraints excluded: chain Q residue 534 VAL Chi-restraints excluded: chain Q residue 536 THR Chi-restraints excluded: chain Q residue 553 LEU Chi-restraints excluded: chain Q residue 566 SER Chi-restraints excluded: chain Q residue 574 LYS Chi-restraints excluded: chain Q residue 579 ILE Chi-restraints excluded: chain Q residue 580 ILE Chi-restraints excluded: chain Q residue 588 LEU Chi-restraints excluded: chain Q residue 610 SER Chi-restraints excluded: chain Q residue 616 LEU Chi-restraints excluded: chain Q residue 639 LEU Chi-restraints excluded: chain Q residue 643 ILE Chi-restraints excluded: chain R residue 419 VAL Chi-restraints excluded: chain R residue 423 ILE Chi-restraints excluded: chain R residue 468 LEU Chi-restraints excluded: chain R residue 502 VAL Chi-restraints excluded: chain R residue 506 ASN Chi-restraints excluded: chain R residue 534 VAL Chi-restraints excluded: chain R residue 536 THR Chi-restraints excluded: chain R residue 566 SER Chi-restraints excluded: chain R residue 574 LYS Chi-restraints excluded: chain R residue 579 ILE Chi-restraints excluded: chain R residue 580 ILE Chi-restraints excluded: chain R residue 610 SER Chi-restraints excluded: chain R residue 616 LEU Chi-restraints excluded: chain R residue 646 LEU Chi-restraints excluded: chain S residue 419 VAL Chi-restraints excluded: chain S residue 502 VAL Chi-restraints excluded: chain S residue 506 ASN Chi-restraints excluded: chain S residue 523 THR Chi-restraints excluded: chain S residue 536 THR Chi-restraints excluded: chain S residue 566 SER Chi-restraints excluded: chain S residue 574 LYS Chi-restraints excluded: chain S residue 579 ILE Chi-restraints excluded: chain S residue 580 ILE Chi-restraints excluded: chain S residue 588 LEU Chi-restraints excluded: chain S residue 610 SER Chi-restraints excluded: chain S residue 639 LEU Chi-restraints excluded: chain T residue 419 VAL Chi-restraints excluded: chain T residue 437 MET Chi-restraints excluded: chain T residue 502 VAL Chi-restraints excluded: chain T residue 506 ASN Chi-restraints excluded: chain T residue 523 THR Chi-restraints excluded: chain T residue 536 THR Chi-restraints excluded: chain T residue 566 SER Chi-restraints excluded: chain T residue 574 LYS Chi-restraints excluded: chain T residue 579 ILE Chi-restraints excluded: chain T residue 580 ILE Chi-restraints excluded: chain T residue 588 LEU Chi-restraints excluded: chain T residue 610 SER Chi-restraints excluded: chain T residue 639 LEU Chi-restraints excluded: chain U residue 419 VAL Chi-restraints excluded: chain U residue 438 GLN Chi-restraints excluded: chain U residue 468 LEU Chi-restraints excluded: chain U residue 506 ASN Chi-restraints excluded: chain U residue 508 VAL Chi-restraints excluded: chain U residue 534 VAL Chi-restraints excluded: chain U residue 536 THR Chi-restraints excluded: chain U residue 556 HIS Chi-restraints excluded: chain U residue 566 SER Chi-restraints excluded: chain U residue 574 LYS Chi-restraints excluded: chain U residue 579 ILE Chi-restraints excluded: chain U residue 580 ILE Chi-restraints excluded: chain U residue 610 SER Chi-restraints excluded: chain V residue 419 VAL Chi-restraints excluded: chain V residue 462 LYS Chi-restraints excluded: chain V residue 467 ILE Chi-restraints excluded: chain V residue 502 VAL Chi-restraints excluded: chain V residue 506 ASN Chi-restraints excluded: chain V residue 534 VAL Chi-restraints excluded: chain V residue 536 THR Chi-restraints excluded: chain V residue 541 VAL Chi-restraints excluded: chain V residue 556 HIS Chi-restraints excluded: chain V residue 566 SER Chi-restraints excluded: chain V residue 574 LYS Chi-restraints excluded: chain V residue 579 ILE Chi-restraints excluded: chain V residue 610 SER Chi-restraints excluded: chain V residue 611 MET Chi-restraints excluded: chain V residue 615 THR Chi-restraints excluded: chain V residue 639 LEU Chi-restraints excluded: chain W residue 419 VAL Chi-restraints excluded: chain W residue 423 ILE Chi-restraints excluded: chain W residue 502 VAL Chi-restraints excluded: chain W residue 506 ASN Chi-restraints excluded: chain W residue 521 LEU Chi-restraints excluded: chain W residue 523 THR Chi-restraints excluded: chain W residue 534 VAL Chi-restraints excluded: chain W residue 536 THR Chi-restraints excluded: chain W residue 553 LEU Chi-restraints excluded: chain W residue 566 SER Chi-restraints excluded: chain W residue 574 LYS Chi-restraints excluded: chain W residue 579 ILE Chi-restraints excluded: chain W residue 580 ILE Chi-restraints excluded: chain W residue 588 LEU Chi-restraints excluded: chain W residue 610 SER Chi-restraints excluded: chain W residue 616 LEU Chi-restraints excluded: chain W residue 639 LEU Chi-restraints excluded: chain W residue 643 ILE Chi-restraints excluded: chain X residue 419 VAL Chi-restraints excluded: chain X residue 423 ILE Chi-restraints excluded: chain X residue 468 LEU Chi-restraints excluded: chain X residue 502 VAL Chi-restraints excluded: chain X residue 506 ASN Chi-restraints excluded: chain X residue 534 VAL Chi-restraints excluded: chain X residue 536 THR Chi-restraints excluded: chain X residue 566 SER Chi-restraints excluded: chain X residue 574 LYS Chi-restraints excluded: chain X residue 579 ILE Chi-restraints excluded: chain X residue 580 ILE Chi-restraints excluded: chain X residue 610 SER Chi-restraints excluded: chain X residue 616 LEU Chi-restraints excluded: chain X residue 646 LEU Chi-restraints excluded: chain Y residue 419 VAL Chi-restraints excluded: chain Y residue 423 ILE Chi-restraints excluded: chain Y residue 468 LEU Chi-restraints excluded: chain Y residue 502 VAL Chi-restraints excluded: chain Y residue 506 ASN Chi-restraints excluded: chain Y residue 534 VAL Chi-restraints excluded: chain Y residue 536 THR Chi-restraints excluded: chain Y residue 566 SER Chi-restraints excluded: chain Y residue 574 LYS Chi-restraints excluded: chain Y residue 579 ILE Chi-restraints excluded: chain Y residue 580 ILE Chi-restraints excluded: chain Y residue 610 SER Chi-restraints excluded: chain Y residue 616 LEU Chi-restraints excluded: chain Z residue 419 VAL Chi-restraints excluded: chain Z residue 502 VAL Chi-restraints excluded: chain Z residue 506 ASN Chi-restraints excluded: chain Z residue 523 THR Chi-restraints excluded: chain Z residue 536 THR Chi-restraints excluded: chain Z residue 566 SER Chi-restraints excluded: chain Z residue 574 LYS Chi-restraints excluded: chain Z residue 579 ILE Chi-restraints excluded: chain Z residue 580 ILE Chi-restraints excluded: chain Z residue 588 LEU Chi-restraints excluded: chain Z residue 610 SER Chi-restraints excluded: chain Z residue 639 LEU Chi-restraints excluded: chain 1 residue 419 VAL Chi-restraints excluded: chain 1 residue 438 GLN Chi-restraints excluded: chain 1 residue 468 LEU Chi-restraints excluded: chain 1 residue 506 ASN Chi-restraints excluded: chain 1 residue 508 VAL Chi-restraints excluded: chain 1 residue 534 VAL Chi-restraints excluded: chain 1 residue 536 THR Chi-restraints excluded: chain 1 residue 556 HIS Chi-restraints excluded: chain 1 residue 566 SER Chi-restraints excluded: chain 1 residue 574 LYS Chi-restraints excluded: chain 1 residue 579 ILE Chi-restraints excluded: chain 1 residue 580 ILE Chi-restraints excluded: chain 1 residue 610 SER Chi-restraints excluded: chain 2 residue 419 VAL Chi-restraints excluded: chain 2 residue 462 LYS Chi-restraints excluded: chain 2 residue 467 ILE Chi-restraints excluded: chain 2 residue 502 VAL Chi-restraints excluded: chain 2 residue 506 ASN Chi-restraints excluded: chain 2 residue 534 VAL Chi-restraints excluded: chain 2 residue 536 THR Chi-restraints excluded: chain 2 residue 541 VAL Chi-restraints excluded: chain 2 residue 556 HIS Chi-restraints excluded: chain 2 residue 566 SER Chi-restraints excluded: chain 2 residue 574 LYS Chi-restraints excluded: chain 2 residue 579 ILE Chi-restraints excluded: chain 2 residue 610 SER Chi-restraints excluded: chain 2 residue 615 THR Chi-restraints excluded: chain 2 residue 639 LEU Chi-restraints excluded: chain 3 residue 419 VAL Chi-restraints excluded: chain 3 residue 423 ILE Chi-restraints excluded: chain 3 residue 502 VAL Chi-restraints excluded: chain 3 residue 506 ASN Chi-restraints excluded: chain 3 residue 521 LEU Chi-restraints excluded: chain 3 residue 523 THR Chi-restraints excluded: chain 3 residue 534 VAL Chi-restraints excluded: chain 3 residue 536 THR Chi-restraints excluded: chain 3 residue 553 LEU Chi-restraints excluded: chain 3 residue 566 SER Chi-restraints excluded: chain 3 residue 574 LYS Chi-restraints excluded: chain 3 residue 579 ILE Chi-restraints excluded: chain 3 residue 580 ILE Chi-restraints excluded: chain 3 residue 588 LEU Chi-restraints excluded: chain 3 residue 610 SER Chi-restraints excluded: chain 3 residue 616 LEU Chi-restraints excluded: chain 3 residue 639 LEU Chi-restraints excluded: chain 3 residue 643 ILE Chi-restraints excluded: chain 4 residue 419 VAL Chi-restraints excluded: chain 4 residue 462 LYS Chi-restraints excluded: chain 4 residue 467 ILE Chi-restraints excluded: chain 4 residue 502 VAL Chi-restraints excluded: chain 4 residue 506 ASN Chi-restraints excluded: chain 4 residue 534 VAL Chi-restraints excluded: chain 4 residue 536 THR Chi-restraints excluded: chain 4 residue 541 VAL Chi-restraints excluded: chain 4 residue 556 HIS Chi-restraints excluded: chain 4 residue 566 SER Chi-restraints excluded: chain 4 residue 574 LYS Chi-restraints excluded: chain 4 residue 579 ILE Chi-restraints excluded: chain 4 residue 610 SER Chi-restraints excluded: chain 4 residue 611 MET Chi-restraints excluded: chain 4 residue 615 THR Chi-restraints excluded: chain 4 residue 639 LEU Chi-restraints excluded: chain 5 residue 419 VAL Chi-restraints excluded: chain 5 residue 423 ILE Chi-restraints excluded: chain 5 residue 502 VAL Chi-restraints excluded: chain 5 residue 506 ASN Chi-restraints excluded: chain 5 residue 521 LEU Chi-restraints excluded: chain 5 residue 523 THR Chi-restraints excluded: chain 5 residue 534 VAL Chi-restraints excluded: chain 5 residue 536 THR Chi-restraints excluded: chain 5 residue 553 LEU Chi-restraints excluded: chain 5 residue 566 SER Chi-restraints excluded: chain 5 residue 574 LYS Chi-restraints excluded: chain 5 residue 579 ILE Chi-restraints excluded: chain 5 residue 580 ILE Chi-restraints excluded: chain 5 residue 588 LEU Chi-restraints excluded: chain 5 residue 610 SER Chi-restraints excluded: chain 5 residue 616 LEU Chi-restraints excluded: chain 5 residue 639 LEU Chi-restraints excluded: chain 5 residue 643 ILE Chi-restraints excluded: chain 6 residue 419 VAL Chi-restraints excluded: chain 6 residue 423 ILE Chi-restraints excluded: chain 6 residue 468 LEU Chi-restraints excluded: chain 6 residue 502 VAL Chi-restraints excluded: chain 6 residue 506 ASN Chi-restraints excluded: chain 6 residue 534 VAL Chi-restraints excluded: chain 6 residue 536 THR Chi-restraints excluded: chain 6 residue 566 SER Chi-restraints excluded: chain 6 residue 574 LYS Chi-restraints excluded: chain 6 residue 579 ILE Chi-restraints excluded: chain 6 residue 580 ILE Chi-restraints excluded: chain 6 residue 610 SER Chi-restraints excluded: chain 6 residue 616 LEU Chi-restraints excluded: chain 7 residue 419 VAL Chi-restraints excluded: chain 7 residue 437 MET Chi-restraints excluded: chain 7 residue 502 VAL Chi-restraints excluded: chain 7 residue 506 ASN Chi-restraints excluded: chain 7 residue 523 THR Chi-restraints excluded: chain 7 residue 536 THR Chi-restraints excluded: chain 7 residue 566 SER Chi-restraints excluded: chain 7 residue 574 LYS Chi-restraints excluded: chain 7 residue 579 ILE Chi-restraints excluded: chain 7 residue 580 ILE Chi-restraints excluded: chain 7 residue 588 LEU Chi-restraints excluded: chain 7 residue 610 SER Chi-restraints excluded: chain 7 residue 639 LEU Chi-restraints excluded: chain 8 residue 419 VAL Chi-restraints excluded: chain 8 residue 438 GLN Chi-restraints excluded: chain 8 residue 468 LEU Chi-restraints excluded: chain 8 residue 506 ASN Chi-restraints excluded: chain 8 residue 508 VAL Chi-restraints excluded: chain 8 residue 534 VAL Chi-restraints excluded: chain 8 residue 536 THR Chi-restraints excluded: chain 8 residue 556 HIS Chi-restraints excluded: chain 8 residue 566 SER Chi-restraints excluded: chain 8 residue 574 LYS Chi-restraints excluded: chain 8 residue 579 ILE Chi-restraints excluded: chain 8 residue 580 ILE Chi-restraints excluded: chain 8 residue 610 SER Chi-restraints excluded: chain 9 residue 419 VAL Chi-restraints excluded: chain 9 residue 438 GLN Chi-restraints excluded: chain 9 residue 468 LEU Chi-restraints excluded: chain 9 residue 506 ASN Chi-restraints excluded: chain 9 residue 508 VAL Chi-restraints excluded: chain 9 residue 534 VAL Chi-restraints excluded: chain 9 residue 536 THR Chi-restraints excluded: chain 9 residue 556 HIS Chi-restraints excluded: chain 9 residue 566 SER Chi-restraints excluded: chain 9 residue 574 LYS Chi-restraints excluded: chain 9 residue 579 ILE Chi-restraints excluded: chain 9 residue 580 ILE Chi-restraints excluded: chain 9 residue 610 SER Chi-restraints excluded: chain a residue 419 VAL Chi-restraints excluded: chain a residue 462 LYS Chi-restraints excluded: chain a residue 467 ILE Chi-restraints excluded: chain a residue 502 VAL Chi-restraints excluded: chain a residue 506 ASN Chi-restraints excluded: chain a residue 534 VAL Chi-restraints excluded: chain a residue 536 THR Chi-restraints excluded: chain a residue 541 VAL Chi-restraints excluded: chain a residue 556 HIS Chi-restraints excluded: chain a residue 566 SER Chi-restraints excluded: chain a residue 574 LYS Chi-restraints excluded: chain a residue 579 ILE Chi-restraints excluded: chain a residue 610 SER Chi-restraints excluded: chain a residue 611 MET Chi-restraints excluded: chain a residue 615 THR Chi-restraints excluded: chain a residue 639 LEU Chi-restraints excluded: chain b residue 419 VAL Chi-restraints excluded: chain b residue 423 ILE Chi-restraints excluded: chain b residue 468 LEU Chi-restraints excluded: chain b residue 502 VAL Chi-restraints excluded: chain b residue 506 ASN Chi-restraints excluded: chain b residue 521 LEU Chi-restraints excluded: chain b residue 523 THR Chi-restraints excluded: chain b residue 534 VAL Chi-restraints excluded: chain b residue 536 THR Chi-restraints excluded: chain b residue 553 LEU Chi-restraints excluded: chain b residue 566 SER Chi-restraints excluded: chain b residue 574 LYS Chi-restraints excluded: chain b residue 579 ILE Chi-restraints excluded: chain b residue 580 ILE Chi-restraints excluded: chain b residue 588 LEU Chi-restraints excluded: chain b residue 610 SER Chi-restraints excluded: chain b residue 616 LEU Chi-restraints excluded: chain b residue 639 LEU Chi-restraints excluded: chain b residue 643 ILE Chi-restraints excluded: chain c residue 419 VAL Chi-restraints excluded: chain c residue 423 ILE Chi-restraints excluded: chain c residue 468 LEU Chi-restraints excluded: chain c residue 502 VAL Chi-restraints excluded: chain c residue 506 ASN Chi-restraints excluded: chain c residue 534 VAL Chi-restraints excluded: chain c residue 536 THR Chi-restraints excluded: chain c residue 566 SER Chi-restraints excluded: chain c residue 574 LYS Chi-restraints excluded: chain c residue 579 ILE Chi-restraints excluded: chain c residue 580 ILE Chi-restraints excluded: chain c residue 610 SER Chi-restraints excluded: chain c residue 616 LEU Chi-restraints excluded: chain d residue 419 VAL Chi-restraints excluded: chain d residue 502 VAL Chi-restraints excluded: chain d residue 506 ASN Chi-restraints excluded: chain d residue 523 THR Chi-restraints excluded: chain d residue 536 THR Chi-restraints excluded: chain d residue 566 SER Chi-restraints excluded: chain d residue 574 LYS Chi-restraints excluded: chain d residue 579 ILE Chi-restraints excluded: chain d residue 580 ILE Chi-restraints excluded: chain d residue 588 LEU Chi-restraints excluded: chain d residue 610 SER Chi-restraints excluded: chain d residue 639 LEU Chi-restraints excluded: chain e residue 419 VAL Chi-restraints excluded: chain e residue 502 VAL Chi-restraints excluded: chain e residue 506 ASN Chi-restraints excluded: chain e residue 523 THR Chi-restraints excluded: chain e residue 536 THR Chi-restraints excluded: chain e residue 566 SER Chi-restraints excluded: chain e residue 574 LYS Chi-restraints excluded: chain e residue 579 ILE Chi-restraints excluded: chain e residue 580 ILE Chi-restraints excluded: chain e residue 588 LEU Chi-restraints excluded: chain e residue 610 SER Chi-restraints excluded: chain e residue 639 LEU Chi-restraints excluded: chain f residue 419 VAL Chi-restraints excluded: chain f residue 438 GLN Chi-restraints excluded: chain f residue 468 LEU Chi-restraints excluded: chain f residue 506 ASN Chi-restraints excluded: chain f residue 508 VAL Chi-restraints excluded: chain f residue 534 VAL Chi-restraints excluded: chain f residue 536 THR Chi-restraints excluded: chain f residue 556 HIS Chi-restraints excluded: chain f residue 566 SER Chi-restraints excluded: chain f residue 574 LYS Chi-restraints excluded: chain f residue 579 ILE Chi-restraints excluded: chain f residue 580 ILE Chi-restraints excluded: chain f residue 610 SER Chi-restraints excluded: chain g residue 419 VAL Chi-restraints excluded: chain g residue 462 LYS Chi-restraints excluded: chain g residue 467 ILE Chi-restraints excluded: chain g residue 502 VAL Chi-restraints excluded: chain g residue 506 ASN Chi-restraints excluded: chain g residue 534 VAL Chi-restraints excluded: chain g residue 536 THR Chi-restraints excluded: chain g residue 541 VAL Chi-restraints excluded: chain g residue 556 HIS Chi-restraints excluded: chain g residue 566 SER Chi-restraints excluded: chain g residue 574 LYS Chi-restraints excluded: chain g residue 579 ILE Chi-restraints excluded: chain g residue 610 SER Chi-restraints excluded: chain g residue 611 MET Chi-restraints excluded: chain g residue 615 THR Chi-restraints excluded: chain g residue 639 LEU Chi-restraints excluded: chain h residue 419 VAL Chi-restraints excluded: chain h residue 423 ILE Chi-restraints excluded: chain h residue 468 LEU Chi-restraints excluded: chain h residue 502 VAL Chi-restraints excluded: chain h residue 506 ASN Chi-restraints excluded: chain h residue 521 LEU Chi-restraints excluded: chain h residue 523 THR Chi-restraints excluded: chain h residue 534 VAL Chi-restraints excluded: chain h residue 536 THR Chi-restraints excluded: chain h residue 553 LEU Chi-restraints excluded: chain h residue 566 SER Chi-restraints excluded: chain h residue 574 LYS Chi-restraints excluded: chain h residue 579 ILE Chi-restraints excluded: chain h residue 580 ILE Chi-restraints excluded: chain h residue 588 LEU Chi-restraints excluded: chain h residue 610 SER Chi-restraints excluded: chain h residue 616 LEU Chi-restraints excluded: chain h residue 639 LEU Chi-restraints excluded: chain h residue 643 ILE Chi-restraints excluded: chain i residue 419 VAL Chi-restraints excluded: chain i residue 423 ILE Chi-restraints excluded: chain i residue 468 LEU Chi-restraints excluded: chain i residue 502 VAL Chi-restraints excluded: chain i residue 506 ASN Chi-restraints excluded: chain i residue 534 VAL Chi-restraints excluded: chain i residue 536 THR Chi-restraints excluded: chain i residue 566 SER Chi-restraints excluded: chain i residue 574 LYS Chi-restraints excluded: chain i residue 579 ILE Chi-restraints excluded: chain i residue 580 ILE Chi-restraints excluded: chain i residue 610 SER Chi-restraints excluded: chain i residue 616 LEU Chi-restraints excluded: chain j residue 419 VAL Chi-restraints excluded: chain j residue 423 ILE Chi-restraints excluded: chain j residue 468 LEU Chi-restraints excluded: chain j residue 502 VAL Chi-restraints excluded: chain j residue 506 ASN Chi-restraints excluded: chain j residue 534 VAL Chi-restraints excluded: chain j residue 536 THR Chi-restraints excluded: chain j residue 566 SER Chi-restraints excluded: chain j residue 574 LYS Chi-restraints excluded: chain j residue 579 ILE Chi-restraints excluded: chain j residue 580 ILE Chi-restraints excluded: chain j residue 610 SER Chi-restraints excluded: chain j residue 616 LEU Chi-restraints excluded: chain k residue 419 VAL Chi-restraints excluded: chain k residue 502 VAL Chi-restraints excluded: chain k residue 506 ASN Chi-restraints excluded: chain k residue 523 THR Chi-restraints excluded: chain k residue 536 THR Chi-restraints excluded: chain k residue 566 SER Chi-restraints excluded: chain k residue 574 LYS Chi-restraints excluded: chain k residue 579 ILE Chi-restraints excluded: chain k residue 580 ILE Chi-restraints excluded: chain k residue 588 LEU Chi-restraints excluded: chain k residue 610 SER Chi-restraints excluded: chain k residue 639 LEU Chi-restraints excluded: chain l residue 419 VAL Chi-restraints excluded: chain l residue 438 GLN Chi-restraints excluded: chain l residue 468 LEU Chi-restraints excluded: chain l residue 506 ASN Chi-restraints excluded: chain l residue 508 VAL Chi-restraints excluded: chain l residue 534 VAL Chi-restraints excluded: chain l residue 536 THR Chi-restraints excluded: chain l residue 556 HIS Chi-restraints excluded: chain l residue 566 SER Chi-restraints excluded: chain l residue 574 LYS Chi-restraints excluded: chain l residue 579 ILE Chi-restraints excluded: chain l residue 580 ILE Chi-restraints excluded: chain l residue 610 SER Chi-restraints excluded: chain m residue 419 VAL Chi-restraints excluded: chain m residue 462 LYS Chi-restraints excluded: chain m residue 467 ILE Chi-restraints excluded: chain m residue 502 VAL Chi-restraints excluded: chain m residue 506 ASN Chi-restraints excluded: chain m residue 534 VAL Chi-restraints excluded: chain m residue 536 THR Chi-restraints excluded: chain m residue 541 VAL Chi-restraints excluded: chain m residue 556 HIS Chi-restraints excluded: chain m residue 566 SER Chi-restraints excluded: chain m residue 574 LYS Chi-restraints excluded: chain m residue 579 ILE Chi-restraints excluded: chain m residue 610 SER Chi-restraints excluded: chain m residue 611 MET Chi-restraints excluded: chain m residue 615 THR Chi-restraints excluded: chain m residue 639 LEU Chi-restraints excluded: chain n residue 419 VAL Chi-restraints excluded: chain n residue 423 ILE Chi-restraints excluded: chain n residue 502 VAL Chi-restraints excluded: chain n residue 506 ASN Chi-restraints excluded: chain n residue 521 LEU Chi-restraints excluded: chain n residue 523 THR Chi-restraints excluded: chain n residue 534 VAL Chi-restraints excluded: chain n residue 536 THR Chi-restraints excluded: chain n residue 553 LEU Chi-restraints excluded: chain n residue 566 SER Chi-restraints excluded: chain n residue 574 LYS Chi-restraints excluded: chain n residue 579 ILE Chi-restraints excluded: chain n residue 580 ILE Chi-restraints excluded: chain n residue 588 LEU Chi-restraints excluded: chain n residue 610 SER Chi-restraints excluded: chain n residue 616 LEU Chi-restraints excluded: chain n residue 639 LEU Chi-restraints excluded: chain n residue 643 ILE Chi-restraints excluded: chain o residue 419 VAL Chi-restraints excluded: chain o residue 462 LYS Chi-restraints excluded: chain o residue 467 ILE Chi-restraints excluded: chain o residue 502 VAL Chi-restraints excluded: chain o residue 506 ASN Chi-restraints excluded: chain o residue 534 VAL Chi-restraints excluded: chain o residue 536 THR Chi-restraints excluded: chain o residue 541 VAL Chi-restraints excluded: chain o residue 556 HIS Chi-restraints excluded: chain o residue 566 SER Chi-restraints excluded: chain o residue 574 LYS Chi-restraints excluded: chain o residue 579 ILE Chi-restraints excluded: chain o residue 610 SER Chi-restraints excluded: chain o residue 611 MET Chi-restraints excluded: chain o residue 615 THR Chi-restraints excluded: chain o residue 639 LEU Chi-restraints excluded: chain p residue 419 VAL Chi-restraints excluded: chain p residue 423 ILE Chi-restraints excluded: chain p residue 468 LEU Chi-restraints excluded: chain p residue 502 VAL Chi-restraints excluded: chain p residue 506 ASN Chi-restraints excluded: chain p residue 521 LEU Chi-restraints excluded: chain p residue 523 THR Chi-restraints excluded: chain p residue 534 VAL Chi-restraints excluded: chain p residue 536 THR Chi-restraints excluded: chain p residue 553 LEU Chi-restraints excluded: chain p residue 566 SER Chi-restraints excluded: chain p residue 574 LYS Chi-restraints excluded: chain p residue 579 ILE Chi-restraints excluded: chain p residue 580 ILE Chi-restraints excluded: chain p residue 588 LEU Chi-restraints excluded: chain p residue 610 SER Chi-restraints excluded: chain p residue 616 LEU Chi-restraints excluded: chain p residue 639 LEU Chi-restraints excluded: chain p residue 643 ILE Chi-restraints excluded: chain q residue 419 VAL Chi-restraints excluded: chain q residue 423 ILE Chi-restraints excluded: chain q residue 468 LEU Chi-restraints excluded: chain q residue 502 VAL Chi-restraints excluded: chain q residue 506 ASN Chi-restraints excluded: chain q residue 534 VAL Chi-restraints excluded: chain q residue 536 THR Chi-restraints excluded: chain q residue 566 SER Chi-restraints excluded: chain q residue 574 LYS Chi-restraints excluded: chain q residue 579 ILE Chi-restraints excluded: chain q residue 580 ILE Chi-restraints excluded: chain q residue 610 SER Chi-restraints excluded: chain q residue 616 LEU Chi-restraints excluded: chain r residue 419 VAL Chi-restraints excluded: chain r residue 502 VAL Chi-restraints excluded: chain r residue 506 ASN Chi-restraints excluded: chain r residue 523 THR Chi-restraints excluded: chain r residue 536 THR Chi-restraints excluded: chain r residue 566 SER Chi-restraints excluded: chain r residue 574 LYS Chi-restraints excluded: chain r residue 579 ILE Chi-restraints excluded: chain r residue 580 ILE Chi-restraints excluded: chain r residue 588 LEU Chi-restraints excluded: chain r residue 610 SER Chi-restraints excluded: chain r residue 639 LEU Chi-restraints excluded: chain s residue 419 VAL Chi-restraints excluded: chain s residue 438 GLN Chi-restraints excluded: chain s residue 468 LEU Chi-restraints excluded: chain s residue 506 ASN Chi-restraints excluded: chain s residue 508 VAL Chi-restraints excluded: chain s residue 534 VAL Chi-restraints excluded: chain s residue 536 THR Chi-restraints excluded: chain s residue 556 HIS Chi-restraints excluded: chain s residue 566 SER Chi-restraints excluded: chain s residue 574 LYS Chi-restraints excluded: chain s residue 579 ILE Chi-restraints excluded: chain s residue 580 ILE Chi-restraints excluded: chain s residue 610 SER Chi-restraints excluded: chain t residue 419 VAL Chi-restraints excluded: chain t residue 438 GLN Chi-restraints excluded: chain t residue 468 LEU Chi-restraints excluded: chain t residue 506 ASN Chi-restraints excluded: chain t residue 508 VAL Chi-restraints excluded: chain t residue 534 VAL Chi-restraints excluded: chain t residue 536 THR Chi-restraints excluded: chain t residue 556 HIS Chi-restraints excluded: chain t residue 566 SER Chi-restraints excluded: chain t residue 574 LYS Chi-restraints excluded: chain t residue 579 ILE Chi-restraints excluded: chain t residue 580 ILE Chi-restraints excluded: chain t residue 610 SER Chi-restraints excluded: chain u residue 419 VAL Chi-restraints excluded: chain u residue 462 LYS Chi-restraints excluded: chain u residue 467 ILE Chi-restraints excluded: chain u residue 502 VAL Chi-restraints excluded: chain u residue 506 ASN Chi-restraints excluded: chain u residue 534 VAL Chi-restraints excluded: chain u residue 536 THR Chi-restraints excluded: chain u residue 541 VAL Chi-restraints excluded: chain u residue 556 HIS Chi-restraints excluded: chain u residue 566 SER Chi-restraints excluded: chain u residue 574 LYS Chi-restraints excluded: chain u residue 579 ILE Chi-restraints excluded: chain u residue 610 SER Chi-restraints excluded: chain u residue 611 MET Chi-restraints excluded: chain u residue 615 THR Chi-restraints excluded: chain u residue 639 LEU Chi-restraints excluded: chain v residue 419 VAL Chi-restraints excluded: chain v residue 423 ILE Chi-restraints excluded: chain v residue 502 VAL Chi-restraints excluded: chain v residue 506 ASN Chi-restraints excluded: chain v residue 521 LEU Chi-restraints excluded: chain v residue 523 THR Chi-restraints excluded: chain v residue 534 VAL Chi-restraints excluded: chain v residue 536 THR Chi-restraints excluded: chain v residue 553 LEU Chi-restraints excluded: chain v residue 566 SER Chi-restraints excluded: chain v residue 574 LYS Chi-restraints excluded: chain v residue 579 ILE Chi-restraints excluded: chain v residue 580 ILE Chi-restraints excluded: chain v residue 588 LEU Chi-restraints excluded: chain v residue 610 SER Chi-restraints excluded: chain v residue 616 LEU Chi-restraints excluded: chain v residue 639 LEU Chi-restraints excluded: chain v residue 643 ILE Chi-restraints excluded: chain w residue 419 VAL Chi-restraints excluded: chain w residue 423 ILE Chi-restraints excluded: chain w residue 468 LEU Chi-restraints excluded: chain w residue 502 VAL Chi-restraints excluded: chain w residue 506 ASN Chi-restraints excluded: chain w residue 534 VAL Chi-restraints excluded: chain w residue 536 THR Chi-restraints excluded: chain w residue 566 SER Chi-restraints excluded: chain w residue 574 LYS Chi-restraints excluded: chain w residue 579 ILE Chi-restraints excluded: chain w residue 580 ILE Chi-restraints excluded: chain w residue 610 SER Chi-restraints excluded: chain w residue 616 LEU Chi-restraints excluded: chain x residue 419 VAL Chi-restraints excluded: chain x residue 502 VAL Chi-restraints excluded: chain x residue 506 ASN Chi-restraints excluded: chain x residue 523 THR Chi-restraints excluded: chain x residue 536 THR Chi-restraints excluded: chain x residue 566 SER Chi-restraints excluded: chain x residue 574 LYS Chi-restraints excluded: chain x residue 579 ILE Chi-restraints excluded: chain x residue 580 ILE Chi-restraints excluded: chain x residue 588 LEU Chi-restraints excluded: chain x residue 610 SER Chi-restraints excluded: chain x residue 639 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1186 optimal weight: 2.9990 chunk 902 optimal weight: 20.0000 chunk 623 optimal weight: 3.9990 chunk 132 optimal weight: 40.0000 chunk 573 optimal weight: 20.0000 chunk 806 optimal weight: 7.9990 chunk 1205 optimal weight: 4.9990 chunk 1275 optimal weight: 5.9990 chunk 629 optimal weight: 20.0000 chunk 1142 optimal weight: 0.9990 chunk 343 optimal weight: 7.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 506 ASN ** A 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 506 ASN C 567 ASN D 441 GLN ** D 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 441 GLN ** E 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 506 ASN ** F 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 506 ASN ** G 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 506 ASN I 528 ASN K 506 ASN K 556 HIS L 441 GLN ** L 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 506 ASN N 506 ASN ** N 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 506 ASN ** O 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 506 ASN Q 556 HIS Q 567 ASN R 441 GLN ** R 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 506 ASN ** S 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 506 ASN U 506 ASN ** U 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 506 ASN X 441 GLN ** X 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 441 GLN ** Y 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 506 ASN ** Z 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 506 ASN ** 1 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 506 ASN 3 556 HIS 5 506 ASN 5 528 ASN 6 441 GLN ** 6 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 506 ASN 8 506 ASN ** 8 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 9 506 ASN ** 9 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 506 ASN b 528 ASN b 556 HIS c 441 GLN ** c 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 506 ASN ** e 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 506 ASN ** f 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 506 ASN h 556 HIS i 441 GLN ** i 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 441 GLN ** j 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 506 ASN ** k 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 506 ASN ** l 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 506 ASN p 506 ASN p 528 ASN p 556 HIS q 441 GLN ** q 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 506 ASN ** r 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 506 ASN ** s 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 506 ASN ** t 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 506 ASN v 528 ASN w 441 GLN ** w 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 506 ASN Total number of N/Q/H flips: 59 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8395 moved from start: 0.3706 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= 0.232 Angle : 0.555 7.008 145500 Z= 0.298 Chirality : 0.046 0.132 17520 Planarity : 0.004 0.035 18480 Dihedral : 8.478 59.596 15075 Min Nonbonded Distance : 2.278 Molprobity Statistics. All-atom Clashscore : 11.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.68 % Favored : 99.32 % Rotamer: Outliers : 6.56 % Allowed : 21.41 % Favored : 72.03 % 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: 0.78 (0.07), residues: 13500 helix: 1.96 (0.07), residues: 5040 sheet: -0.21 (0.10), residues: 2520 loop : -0.35 (0.08), residues: 5940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP p 498 HIS 0.010 0.002 HIS K 556 PHE 0.025 0.002 PHE E 420 TYR 0.007 0.002 TYR h 638 ARG 0.002 0.000 ARG T 621 *********************** 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 2863 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 775 poor density : 2088 time to evaluate : 8.941 Fit side-chains REVERT: 0 434 GLN cc_start: 0.9022 (tt0) cc_final: 0.8677 (mm-40) REVERT: 0 466 LYS cc_start: 0.8614 (tptt) cc_final: 0.8337 (mtpt) REVERT: 0 499 MET cc_start: 0.5536 (mtt) cc_final: 0.5230 (mmt) REVERT: 0 523 THR cc_start: 0.8285 (OUTLIER) cc_final: 0.7659 (t) REVERT: 0 639 LEU cc_start: 0.8935 (OUTLIER) cc_final: 0.8415 (mt) REVERT: A 436 LEU cc_start: 0.8071 (mt) cc_final: 0.7857 (mp) REVERT: A 468 LEU cc_start: 0.8026 (OUTLIER) cc_final: 0.7599 (mt) REVERT: A 504 ARG cc_start: 0.8059 (ttt180) cc_final: 0.7651 (ttm-80) REVERT: A 574 LYS cc_start: 0.9000 (OUTLIER) cc_final: 0.8710 (tmtt) REVERT: A 580 ILE cc_start: 0.8447 (OUTLIER) cc_final: 0.8197 (pt) REVERT: A 641 LYS cc_start: 0.8337 (mmtt) cc_final: 0.7978 (mmmt) REVERT: B 499 MET cc_start: 0.5755 (mtt) cc_final: 0.5358 (mmt) REVERT: B 523 THR cc_start: 0.7943 (OUTLIER) cc_final: 0.7466 (t) REVERT: B 639 LEU cc_start: 0.8933 (OUTLIER) cc_final: 0.8684 (mp) REVERT: C 429 ARG cc_start: 0.5855 (ttm110) cc_final: 0.5425 (tpp-160) REVERT: C 499 MET cc_start: 0.5951 (mtt) cc_final: 0.5416 (mmt) REVERT: C 523 THR cc_start: 0.8199 (OUTLIER) cc_final: 0.7769 (t) REVERT: C 574 LYS cc_start: 0.8977 (OUTLIER) cc_final: 0.8726 (tmtt) REVERT: C 580 ILE cc_start: 0.8649 (OUTLIER) cc_final: 0.8306 (pt) REVERT: C 612 MET cc_start: 0.9532 (ttp) cc_final: 0.9238 (ttp) REVERT: C 616 LEU cc_start: 0.9036 (OUTLIER) cc_final: 0.8680 (tp) REVERT: C 637 LYS cc_start: 0.9149 (mtpt) cc_final: 0.8920 (mttm) REVERT: C 640 GLU cc_start: 0.8604 (mt-10) cc_final: 0.8385 (mt-10) REVERT: C 641 LYS cc_start: 0.8364 (tttt) cc_final: 0.7989 (mmmt) REVERT: D 425 ILE cc_start: 0.7437 (OUTLIER) cc_final: 0.7178 (mt) REVERT: D 429 ARG cc_start: 0.5999 (ttm110) cc_final: 0.5341 (tpp-160) REVERT: D 434 GLN cc_start: 0.9135 (tt0) cc_final: 0.8864 (mm-40) REVERT: D 466 LYS cc_start: 0.8564 (tptt) cc_final: 0.8217 (mtpp) REVERT: D 504 ARG cc_start: 0.7924 (ttt180) cc_final: 0.7643 (ttm-80) REVERT: D 574 LYS cc_start: 0.9054 (OUTLIER) cc_final: 0.8810 (ttmt) REVERT: D 616 LEU cc_start: 0.9014 (OUTLIER) cc_final: 0.8674 (tp) REVERT: D 641 LYS cc_start: 0.8520 (tttt) cc_final: 0.8140 (mmmt) REVERT: E 425 ILE cc_start: 0.7437 (OUTLIER) cc_final: 0.7178 (mt) REVERT: E 429 ARG cc_start: 0.5999 (ttm110) cc_final: 0.5342 (tpp-160) REVERT: E 434 GLN cc_start: 0.9136 (tt0) cc_final: 0.8864 (mm-40) REVERT: E 466 LYS cc_start: 0.8565 (tptt) cc_final: 0.8217 (mtpp) REVERT: E 504 ARG cc_start: 0.7924 (ttt180) cc_final: 0.7643 (ttm-80) REVERT: E 574 LYS cc_start: 0.9053 (OUTLIER) cc_final: 0.8809 (ttmt) REVERT: E 616 LEU cc_start: 0.9014 (OUTLIER) cc_final: 0.8673 (tp) REVERT: E 641 LYS cc_start: 0.8512 (tttt) cc_final: 0.8104 (mmmt) REVERT: F 434 GLN cc_start: 0.9022 (tt0) cc_final: 0.8676 (mm-40) REVERT: F 466 LYS cc_start: 0.8613 (tptt) cc_final: 0.8336 (mtpt) REVERT: F 499 MET cc_start: 0.5536 (mtt) cc_final: 0.5230 (mmt) REVERT: F 523 THR cc_start: 0.8285 (OUTLIER) cc_final: 0.7659 (t) REVERT: F 639 LEU cc_start: 0.8935 (OUTLIER) cc_final: 0.8415 (mt) REVERT: G 436 LEU cc_start: 0.8072 (mt) cc_final: 0.7857 (mp) REVERT: G 468 LEU cc_start: 0.8026 (OUTLIER) cc_final: 0.7599 (mt) REVERT: G 504 ARG cc_start: 0.8060 (ttt180) cc_final: 0.7651 (ttm-80) REVERT: G 574 LYS cc_start: 0.9000 (OUTLIER) cc_final: 0.8710 (tmtt) REVERT: G 580 ILE cc_start: 0.8447 (OUTLIER) cc_final: 0.8197 (pt) REVERT: G 641 LYS cc_start: 0.8337 (mmtt) cc_final: 0.7978 (mmmt) REVERT: H 499 MET cc_start: 0.5756 (mtt) cc_final: 0.5359 (mmt) REVERT: H 523 THR cc_start: 0.7943 (OUTLIER) cc_final: 0.7466 (t) REVERT: H 639 LEU cc_start: 0.8933 (OUTLIER) cc_final: 0.8684 (mp) REVERT: I 429 ARG cc_start: 0.5794 (ttm110) cc_final: 0.5416 (tpp-160) REVERT: I 434 GLN cc_start: 0.8931 (tt0) cc_final: 0.8703 (mm-40) REVERT: I 499 MET cc_start: 0.5952 (mtt) cc_final: 0.5416 (mmt) REVERT: I 523 THR cc_start: 0.8198 (OUTLIER) cc_final: 0.7773 (t) REVERT: I 574 LYS cc_start: 0.8977 (OUTLIER) cc_final: 0.8726 (tmtt) REVERT: I 580 ILE cc_start: 0.8580 (OUTLIER) cc_final: 0.8237 (pt) REVERT: I 612 MET cc_start: 0.9533 (ttp) cc_final: 0.9239 (ttp) REVERT: I 616 LEU cc_start: 0.9036 (OUTLIER) cc_final: 0.8681 (tp) REVERT: I 637 LYS cc_start: 0.9150 (mtpt) cc_final: 0.8920 (mttm) REVERT: I 640 GLU cc_start: 0.8605 (mt-10) cc_final: 0.8384 (mt-10) REVERT: I 641 LYS cc_start: 0.8365 (tttt) cc_final: 0.7990 (mmmt) REVERT: J 499 MET cc_start: 0.5755 (mtt) cc_final: 0.5362 (mmt) REVERT: J 523 THR cc_start: 0.7943 (OUTLIER) cc_final: 0.7467 (t) REVERT: J 639 LEU cc_start: 0.8934 (OUTLIER) cc_final: 0.8689 (mp) REVERT: K 429 ARG cc_start: 0.5856 (ttm110) cc_final: 0.5426 (tpp-160) REVERT: K 468 LEU cc_start: 0.7817 (OUTLIER) cc_final: 0.7301 (mt) REVERT: K 499 MET cc_start: 0.5953 (mtt) cc_final: 0.5415 (mmt) REVERT: K 523 THR cc_start: 0.8198 (OUTLIER) cc_final: 0.7773 (t) REVERT: K 574 LYS cc_start: 0.8977 (OUTLIER) cc_final: 0.8725 (tmtt) REVERT: K 580 ILE cc_start: 0.8649 (OUTLIER) cc_final: 0.8307 (pt) REVERT: K 612 MET cc_start: 0.9533 (ttp) cc_final: 0.9239 (ttp) REVERT: K 616 LEU cc_start: 0.9036 (OUTLIER) cc_final: 0.8681 (tp) REVERT: K 637 LYS cc_start: 0.9149 (mtpt) cc_final: 0.8922 (mttm) REVERT: K 640 GLU cc_start: 0.8603 (mt-10) cc_final: 0.8381 (mt-10) REVERT: K 641 LYS cc_start: 0.8367 (tttt) cc_final: 0.7996 (mmmt) REVERT: L 425 ILE cc_start: 0.7439 (OUTLIER) cc_final: 0.7182 (mt) REVERT: L 429 ARG cc_start: 0.5998 (ttm110) cc_final: 0.5325 (tpp-160) REVERT: L 434 GLN cc_start: 0.9136 (tt0) cc_final: 0.8864 (mm-40) REVERT: L 466 LYS cc_start: 0.8563 (tptt) cc_final: 0.8216 (mtpp) REVERT: L 504 ARG cc_start: 0.7925 (ttt180) cc_final: 0.7642 (ttm-80) REVERT: L 574 LYS cc_start: 0.9056 (OUTLIER) cc_final: 0.8811 (ttmt) REVERT: L 616 LEU cc_start: 0.9014 (OUTLIER) cc_final: 0.8675 (tp) REVERT: L 641 LYS cc_start: 0.8519 (tttt) cc_final: 0.8140 (mmmt) REVERT: M 434 GLN cc_start: 0.9021 (tt0) cc_final: 0.8675 (mm-40) REVERT: M 466 LYS cc_start: 0.8614 (tptt) cc_final: 0.8338 (mtpt) REVERT: M 499 MET cc_start: 0.5538 (mtt) cc_final: 0.5231 (mmt) REVERT: M 523 THR cc_start: 0.8284 (OUTLIER) cc_final: 0.7657 (t) REVERT: M 639 LEU cc_start: 0.8936 (OUTLIER) cc_final: 0.8415 (mt) REVERT: N 436 LEU cc_start: 0.8073 (mt) cc_final: 0.7856 (mp) REVERT: N 468 LEU cc_start: 0.8025 (OUTLIER) cc_final: 0.7600 (mt) REVERT: N 504 ARG cc_start: 0.8059 (ttt180) cc_final: 0.7650 (ttm-80) REVERT: N 574 LYS cc_start: 0.8999 (OUTLIER) cc_final: 0.8710 (tmtt) REVERT: N 580 ILE cc_start: 0.8446 (OUTLIER) cc_final: 0.8198 (pt) REVERT: N 641 LYS cc_start: 0.8339 (mmtt) cc_final: 0.7979 (mmmt) REVERT: O 436 LEU cc_start: 0.8073 (mt) cc_final: 0.7856 (mp) REVERT: O 468 LEU cc_start: 0.8025 (OUTLIER) cc_final: 0.7599 (mt) REVERT: O 504 ARG cc_start: 0.8059 (ttt180) cc_final: 0.7650 (ttm-80) REVERT: O 574 LYS cc_start: 0.8999 (OUTLIER) cc_final: 0.8711 (tmtt) REVERT: O 580 ILE cc_start: 0.8447 (OUTLIER) cc_final: 0.8198 (pt) REVERT: O 641 LYS cc_start: 0.8338 (mmtt) cc_final: 0.7979 (mmmt) REVERT: P 499 MET cc_start: 0.5754 (mtt) cc_final: 0.5362 (mmt) REVERT: P 523 THR cc_start: 0.7942 (OUTLIER) cc_final: 0.7467 (t) REVERT: P 639 LEU cc_start: 0.8934 (OUTLIER) cc_final: 0.8688 (mp) REVERT: Q 429 ARG cc_start: 0.5855 (ttm110) cc_final: 0.5426 (tpp-160) REVERT: Q 468 LEU cc_start: 0.7819 (OUTLIER) cc_final: 0.7299 (mt) REVERT: Q 499 MET cc_start: 0.5951 (mtt) cc_final: 0.5416 (mmt) REVERT: Q 523 THR cc_start: 0.8201 (OUTLIER) cc_final: 0.7769 (t) REVERT: Q 574 LYS cc_start: 0.8977 (OUTLIER) cc_final: 0.8725 (tmtt) REVERT: Q 580 ILE cc_start: 0.8650 (OUTLIER) cc_final: 0.8307 (pt) REVERT: Q 612 MET cc_start: 0.9532 (ttp) cc_final: 0.9238 (ttp) REVERT: Q 616 LEU cc_start: 0.9036 (OUTLIER) cc_final: 0.8681 (tp) REVERT: Q 637 LYS cc_start: 0.9149 (mtpt) cc_final: 0.8922 (mttm) REVERT: Q 640 GLU cc_start: 0.8602 (mt-10) cc_final: 0.8382 (mt-10) REVERT: Q 641 LYS cc_start: 0.8366 (tttt) cc_final: 0.7996 (mmmt) REVERT: R 425 ILE cc_start: 0.7439 (OUTLIER) cc_final: 0.7181 (mt) REVERT: R 429 ARG cc_start: 0.5998 (ttm110) cc_final: 0.5325 (tpp-160) REVERT: R 434 GLN cc_start: 0.9136 (tt0) cc_final: 0.8864 (mm-40) REVERT: R 466 LYS cc_start: 0.8563 (tptt) cc_final: 0.8217 (mtpp) REVERT: R 504 ARG cc_start: 0.7925 (ttt180) cc_final: 0.7642 (ttm-80) REVERT: R 574 LYS cc_start: 0.9055 (OUTLIER) cc_final: 0.8810 (ttmt) REVERT: R 616 LEU cc_start: 0.9014 (OUTLIER) cc_final: 0.8675 (tp) REVERT: R 641 LYS cc_start: 0.8519 (tttt) cc_final: 0.8139 (mmmt) REVERT: S 434 GLN cc_start: 0.8999 (tt0) cc_final: 0.8647 (mm-40) REVERT: S 466 LYS cc_start: 0.8614 (tptt) cc_final: 0.8338 (mtpt) REVERT: S 499 MET cc_start: 0.5536 (mtt) cc_final: 0.5230 (mmt) REVERT: S 523 THR cc_start: 0.8285 (OUTLIER) cc_final: 0.7658 (t) REVERT: S 639 LEU cc_start: 0.8936 (OUTLIER) cc_final: 0.8415 (mt) REVERT: T 434 GLN cc_start: 0.9022 (tt0) cc_final: 0.8676 (mm-40) REVERT: T 466 LYS cc_start: 0.8615 (tptt) cc_final: 0.8338 (mtpt) REVERT: T 499 MET cc_start: 0.5536 (mtt) cc_final: 0.5229 (mmt) REVERT: T 523 THR cc_start: 0.8288 (OUTLIER) cc_final: 0.7660 (t) REVERT: T 639 LEU cc_start: 0.8936 (OUTLIER) cc_final: 0.8415 (mt) REVERT: U 436 LEU cc_start: 0.8073 (mt) cc_final: 0.7856 (mp) REVERT: U 468 LEU cc_start: 0.8025 (OUTLIER) cc_final: 0.7599 (mt) REVERT: U 504 ARG cc_start: 0.8059 (ttt180) cc_final: 0.7651 (ttm-80) REVERT: U 574 LYS cc_start: 0.8999 (OUTLIER) cc_final: 0.8709 (tmtt) REVERT: U 580 ILE cc_start: 0.8446 (OUTLIER) cc_final: 0.8198 (pt) REVERT: U 641 LYS cc_start: 0.8337 (mmtt) cc_final: 0.7977 (mmmt) REVERT: V 499 MET cc_start: 0.5750 (mtt) cc_final: 0.5354 (mmt) REVERT: V 523 THR cc_start: 0.7941 (OUTLIER) cc_final: 0.7463 (t) REVERT: V 639 LEU cc_start: 0.8934 (OUTLIER) cc_final: 0.8686 (mp) REVERT: W 429 ARG cc_start: 0.5856 (ttm110) cc_final: 0.5429 (tpp-160) REVERT: W 499 MET cc_start: 0.5957 (mtt) cc_final: 0.5421 (mmt) REVERT: W 523 THR cc_start: 0.8197 (OUTLIER) cc_final: 0.7773 (t) REVERT: W 574 LYS cc_start: 0.8977 (OUTLIER) cc_final: 0.8725 (tmtt) REVERT: W 580 ILE cc_start: 0.8669 (OUTLIER) cc_final: 0.8323 (pt) REVERT: W 612 MET cc_start: 0.9534 (ttp) cc_final: 0.9242 (ttp) REVERT: W 616 LEU cc_start: 0.9025 (OUTLIER) cc_final: 0.8672 (tp) REVERT: W 637 LYS cc_start: 0.9149 (mtpt) cc_final: 0.8920 (mttm) REVERT: W 640 GLU cc_start: 0.8601 (mt-10) cc_final: 0.8380 (mt-10) REVERT: W 641 LYS cc_start: 0.8378 (tttt) cc_final: 0.7984 (mmmt) REVERT: X 425 ILE cc_start: 0.7438 (OUTLIER) cc_final: 0.7181 (mt) REVERT: X 429 ARG cc_start: 0.5999 (ttm110) cc_final: 0.5325 (tpp-160) REVERT: X 434 GLN cc_start: 0.9136 (tt0) cc_final: 0.8865 (mm-40) REVERT: X 466 LYS cc_start: 0.8563 (tptt) cc_final: 0.8215 (mtpp) REVERT: X 504 ARG cc_start: 0.7924 (ttt180) cc_final: 0.7642 (ttm-80) REVERT: X 574 LYS cc_start: 0.9055 (OUTLIER) cc_final: 0.8813 (ttmt) REVERT: X 616 LEU cc_start: 0.9012 (OUTLIER) cc_final: 0.8673 (tp) REVERT: X 641 LYS cc_start: 0.8517 (tttt) cc_final: 0.8138 (mmmt) REVERT: Y 425 ILE cc_start: 0.7439 (OUTLIER) cc_final: 0.7182 (mt) REVERT: Y 429 ARG cc_start: 0.5998 (ttm110) cc_final: 0.5326 (tpp-160) REVERT: Y 434 GLN cc_start: 0.9136 (tt0) cc_final: 0.8864 (mm-40) REVERT: Y 466 LYS cc_start: 0.8565 (tptt) cc_final: 0.8217 (mtpp) REVERT: Y 504 ARG cc_start: 0.7925 (ttt180) cc_final: 0.7642 (ttm-80) REVERT: Y 574 LYS cc_start: 0.9055 (OUTLIER) cc_final: 0.8810 (ttmt) REVERT: Y 616 LEU cc_start: 0.9014 (OUTLIER) cc_final: 0.8674 (tp) REVERT: Y 641 LYS cc_start: 0.8512 (tttt) cc_final: 0.8104 (mmmt) REVERT: Z 434 GLN cc_start: 0.8999 (tt0) cc_final: 0.8647 (mm-40) REVERT: Z 466 LYS cc_start: 0.8614 (tptt) cc_final: 0.8337 (mtpt) REVERT: Z 499 MET cc_start: 0.5538 (mtt) cc_final: 0.5231 (mmt) REVERT: Z 523 THR cc_start: 0.8285 (OUTLIER) cc_final: 0.7658 (t) REVERT: Z 639 LEU cc_start: 0.8936 (OUTLIER) cc_final: 0.8415 (mt) REVERT: 1 436 LEU cc_start: 0.8073 (mt) cc_final: 0.7856 (mp) REVERT: 1 468 LEU cc_start: 0.8026 (OUTLIER) cc_final: 0.7600 (mt) REVERT: 1 504 ARG cc_start: 0.8059 (ttt180) cc_final: 0.7651 (ttm-80) REVERT: 1 574 LYS cc_start: 0.8999 (OUTLIER) cc_final: 0.8711 (tmtt) REVERT: 1 580 ILE cc_start: 0.8446 (OUTLIER) cc_final: 0.8198 (pt) REVERT: 1 641 LYS cc_start: 0.8339 (mmtt) cc_final: 0.7979 (mmmt) REVERT: 2 499 MET cc_start: 0.5749 (mtt) cc_final: 0.5353 (mmt) REVERT: 2 523 THR cc_start: 0.7936 (OUTLIER) cc_final: 0.7462 (t) REVERT: 2 639 LEU cc_start: 0.8934 (OUTLIER) cc_final: 0.8688 (mp) REVERT: 3 429 ARG cc_start: 0.5772 (ttm110) cc_final: 0.5396 (tpp-160) REVERT: 3 434 GLN cc_start: 0.8931 (tt0) cc_final: 0.8704 (mm-40) REVERT: 3 468 LEU cc_start: 0.7817 (OUTLIER) cc_final: 0.7301 (mt) REVERT: 3 499 MET cc_start: 0.5953 (mtt) cc_final: 0.5416 (mmt) REVERT: 3 523 THR cc_start: 0.8200 (OUTLIER) cc_final: 0.7773 (t) REVERT: 3 574 LYS cc_start: 0.8978 (OUTLIER) cc_final: 0.8726 (tmtt) REVERT: 3 580 ILE cc_start: 0.8648 (OUTLIER) cc_final: 0.8305 (pt) REVERT: 3 612 MET cc_start: 0.9533 (ttp) cc_final: 0.9239 (ttp) REVERT: 3 616 LEU cc_start: 0.9036 (OUTLIER) cc_final: 0.8679 (tp) REVERT: 3 637 LYS cc_start: 0.9150 (mtpt) cc_final: 0.8923 (mttm) REVERT: 3 640 GLU cc_start: 0.8603 (mt-10) cc_final: 0.8381 (mt-10) REVERT: 3 641 LYS cc_start: 0.8367 (tttt) cc_final: 0.7997 (mmmt) REVERT: 4 499 MET cc_start: 0.5756 (mtt) cc_final: 0.5358 (mmt) REVERT: 4 523 THR cc_start: 0.7943 (OUTLIER) cc_final: 0.7466 (t) REVERT: 4 639 LEU cc_start: 0.8933 (OUTLIER) cc_final: 0.8684 (mp) REVERT: 5 429 ARG cc_start: 0.5793 (ttm110) cc_final: 0.5416 (tpp-160) REVERT: 5 434 GLN cc_start: 0.8932 (tt0) cc_final: 0.8704 (mm-40) REVERT: 5 499 MET cc_start: 0.5952 (mtt) cc_final: 0.5416 (mmt) REVERT: 5 523 THR cc_start: 0.8199 (OUTLIER) cc_final: 0.7773 (t) REVERT: 5 574 LYS cc_start: 0.8977 (OUTLIER) cc_final: 0.8726 (tmtt) REVERT: 5 580 ILE cc_start: 0.8580 (OUTLIER) cc_final: 0.8237 (pt) REVERT: 5 612 MET cc_start: 0.9533 (ttp) cc_final: 0.9240 (ttp) REVERT: 5 616 LEU cc_start: 0.9036 (OUTLIER) cc_final: 0.8681 (tp) REVERT: 5 637 LYS cc_start: 0.9150 (mtpt) cc_final: 0.8920 (mttm) REVERT: 5 640 GLU cc_start: 0.8604 (mt-10) cc_final: 0.8384 (mt-10) REVERT: 5 641 LYS cc_start: 0.8365 (tttt) cc_final: 0.7989 (mmmt) REVERT: 6 425 ILE cc_start: 0.7435 (OUTLIER) cc_final: 0.7178 (mt) REVERT: 6 429 ARG cc_start: 0.6001 (ttm110) cc_final: 0.5343 (tpp-160) REVERT: 6 434 GLN cc_start: 0.9136 (tt0) cc_final: 0.8864 (mm-40) REVERT: 6 466 LYS cc_start: 0.8564 (tptt) cc_final: 0.8216 (mtpp) REVERT: 6 504 ARG cc_start: 0.7925 (ttt180) cc_final: 0.7643 (ttm-80) REVERT: 6 574 LYS cc_start: 0.9053 (OUTLIER) cc_final: 0.8810 (ttmt) REVERT: 6 616 LEU cc_start: 0.9014 (OUTLIER) cc_final: 0.8674 (tp) REVERT: 6 641 LYS cc_start: 0.8512 (tttt) cc_final: 0.8105 (mmmt) REVERT: 7 434 GLN cc_start: 0.9022 (tt0) cc_final: 0.8677 (mm-40) REVERT: 7 466 LYS cc_start: 0.8614 (tptt) cc_final: 0.8336 (mtpt) REVERT: 7 499 MET cc_start: 0.5540 (mtt) cc_final: 0.5233 (mmt) REVERT: 7 523 THR cc_start: 0.8284 (OUTLIER) cc_final: 0.7657 (t) REVERT: 7 639 LEU cc_start: 0.8939 (OUTLIER) cc_final: 0.8421 (mt) REVERT: 8 436 LEU cc_start: 0.8072 (mt) cc_final: 0.7857 (mp) REVERT: 8 468 LEU cc_start: 0.8027 (OUTLIER) cc_final: 0.7600 (mt) REVERT: 8 504 ARG cc_start: 0.8060 (ttt180) cc_final: 0.7651 (ttm-80) REVERT: 8 574 LYS cc_start: 0.9000 (OUTLIER) cc_final: 0.8710 (tmtt) REVERT: 8 580 ILE cc_start: 0.8447 (OUTLIER) cc_final: 0.8197 (pt) REVERT: 8 641 LYS cc_start: 0.8337 (mmtt) cc_final: 0.7978 (mmmt) REVERT: 9 436 LEU cc_start: 0.8073 (mt) cc_final: 0.7857 (mp) REVERT: 9 468 LEU cc_start: 0.8028 (OUTLIER) cc_final: 0.7602 (mt) REVERT: 9 504 ARG cc_start: 0.8061 (ttt180) cc_final: 0.7652 (ttm-80) REVERT: 9 574 LYS cc_start: 0.8998 (OUTLIER) cc_final: 0.8709 (tmtt) REVERT: 9 580 ILE cc_start: 0.8446 (OUTLIER) cc_final: 0.8197 (pt) REVERT: 9 641 LYS cc_start: 0.8337 (mmtt) cc_final: 0.7977 (mmmt) REVERT: a 434 GLN cc_start: 0.7817 (mm-40) cc_final: 0.7617 (mm-40) REVERT: a 499 MET cc_start: 0.5755 (mtt) cc_final: 0.5362 (mmt) REVERT: a 523 THR cc_start: 0.7939 (OUTLIER) cc_final: 0.7462 (t) REVERT: a 639 LEU cc_start: 0.8934 (OUTLIER) cc_final: 0.8685 (mp) REVERT: b 468 LEU cc_start: 0.7749 (OUTLIER) cc_final: 0.7225 (mt) REVERT: b 499 MET cc_start: 0.5955 (mtt) cc_final: 0.5420 (mmt) REVERT: b 523 THR cc_start: 0.8195 (OUTLIER) cc_final: 0.7771 (t) REVERT: b 574 LYS cc_start: 0.8978 (OUTLIER) cc_final: 0.8728 (tmtt) REVERT: b 580 ILE cc_start: 0.8597 (OUTLIER) cc_final: 0.8249 (pt) REVERT: b 612 MET cc_start: 0.9533 (ttp) cc_final: 0.9242 (ttp) REVERT: b 616 LEU cc_start: 0.9026 (OUTLIER) cc_final: 0.8669 (tp) REVERT: b 637 LYS cc_start: 0.9149 (mtpt) cc_final: 0.8925 (mttm) REVERT: b 640 GLU cc_start: 0.8603 (mt-10) cc_final: 0.8380 (mt-10) REVERT: b 641 LYS cc_start: 0.8377 (tttt) cc_final: 0.8008 (mmmt) REVERT: c 425 ILE cc_start: 0.7437 (OUTLIER) cc_final: 0.7178 (mt) REVERT: c 429 ARG cc_start: 0.5998 (ttm110) cc_final: 0.5325 (tpp-160) REVERT: c 434 GLN cc_start: 0.9136 (tt0) cc_final: 0.8865 (mm-40) REVERT: c 466 LYS cc_start: 0.8563 (tptt) cc_final: 0.8217 (mtpp) REVERT: c 504 ARG cc_start: 0.7924 (ttt180) cc_final: 0.7642 (ttm-80) REVERT: c 574 LYS cc_start: 0.9054 (OUTLIER) cc_final: 0.8812 (ttmt) REVERT: c 616 LEU cc_start: 0.9014 (OUTLIER) cc_final: 0.8673 (tp) REVERT: c 641 LYS cc_start: 0.8514 (tttt) cc_final: 0.8106 (mmmt) REVERT: d 434 GLN cc_start: 0.8998 (tt0) cc_final: 0.8648 (mm-40) REVERT: d 466 LYS cc_start: 0.8613 (tptt) cc_final: 0.8336 (mtpt) REVERT: d 499 MET cc_start: 0.5538 (mtt) cc_final: 0.5231 (mmt) REVERT: d 523 THR cc_start: 0.8288 (OUTLIER) cc_final: 0.7661 (t) REVERT: d 639 LEU cc_start: 0.8935 (OUTLIER) cc_final: 0.8414 (mt) REVERT: e 434 GLN cc_start: 0.8998 (tt0) cc_final: 0.8648 (mm-40) REVERT: e 466 LYS cc_start: 0.8614 (tptt) cc_final: 0.8336 (mtpt) REVERT: e 499 MET cc_start: 0.5537 (mtt) cc_final: 0.5231 (mmt) REVERT: e 523 THR cc_start: 0.8288 (OUTLIER) cc_final: 0.7661 (t) REVERT: e 639 LEU cc_start: 0.8935 (OUTLIER) cc_final: 0.8414 (mt) REVERT: f 436 LEU cc_start: 0.8073 (mt) cc_final: 0.7857 (mp) REVERT: f 468 LEU cc_start: 0.8028 (OUTLIER) cc_final: 0.7602 (mt) REVERT: f 504 ARG cc_start: 0.8060 (ttt180) cc_final: 0.7653 (ttm-80) REVERT: f 574 LYS cc_start: 0.8998 (OUTLIER) cc_final: 0.8709 (tmtt) REVERT: f 580 ILE cc_start: 0.8446 (OUTLIER) cc_final: 0.8197 (pt) REVERT: f 641 LYS cc_start: 0.8337 (mmtt) cc_final: 0.7977 (mmmt) REVERT: g 499 MET cc_start: 0.5749 (mtt) cc_final: 0.5353 (mmt) REVERT: g 523 THR cc_start: 0.7940 (OUTLIER) cc_final: 0.7464 (t) REVERT: g 639 LEU cc_start: 0.8933 (OUTLIER) cc_final: 0.8685 (mp) REVERT: h 429 ARG cc_start: 0.5776 (ttm110) cc_final: 0.5396 (tpp-160) REVERT: h 434 GLN cc_start: 0.8932 (tt0) cc_final: 0.8705 (mm-40) REVERT: h 468 LEU cc_start: 0.7749 (OUTLIER) cc_final: 0.7226 (mt) REVERT: h 499 MET cc_start: 0.5954 (mtt) cc_final: 0.5420 (mmt) REVERT: h 523 THR cc_start: 0.8198 (OUTLIER) cc_final: 0.7772 (t) REVERT: h 574 LYS cc_start: 0.8978 (OUTLIER) cc_final: 0.8728 (tmtt) REVERT: h 580 ILE cc_start: 0.8648 (OUTLIER) cc_final: 0.8304 (pt) REVERT: h 612 MET cc_start: 0.9533 (ttp) cc_final: 0.9242 (ttp) REVERT: h 616 LEU cc_start: 0.9026 (OUTLIER) cc_final: 0.8669 (tp) REVERT: h 637 LYS cc_start: 0.9149 (mtpt) cc_final: 0.8925 (mttm) REVERT: h 640 GLU cc_start: 0.8603 (mt-10) cc_final: 0.8380 (mt-10) REVERT: h 641 LYS cc_start: 0.8378 (tttt) cc_final: 0.8008 (mmmt) REVERT: i 425 ILE cc_start: 0.7437 (OUTLIER) cc_final: 0.7178 (mt) REVERT: i 429 ARG cc_start: 0.5997 (ttm110) cc_final: 0.5325 (tpp-160) REVERT: i 434 GLN cc_start: 0.9136 (tt0) cc_final: 0.8865 (mm-40) REVERT: i 466 LYS cc_start: 0.8564 (tptt) cc_final: 0.8217 (mtpp) REVERT: i 504 ARG cc_start: 0.7925 (ttt180) cc_final: 0.7642 (ttm-80) REVERT: i 574 LYS cc_start: 0.9054 (OUTLIER) cc_final: 0.8812 (ttmt) REVERT: i 616 LEU cc_start: 0.9014 (OUTLIER) cc_final: 0.8673 (tp) REVERT: i 641 LYS cc_start: 0.8514 (tttt) cc_final: 0.8106 (mmmt) REVERT: j 425 ILE cc_start: 0.7437 (OUTLIER) cc_final: 0.7180 (mt) REVERT: j 429 ARG cc_start: 0.6000 (ttm110) cc_final: 0.5326 (tpp-160) REVERT: j 434 GLN cc_start: 0.9137 (tt0) cc_final: 0.8865 (mm-40) REVERT: j 466 LYS cc_start: 0.8565 (tptt) cc_final: 0.8217 (mtpp) REVERT: j 504 ARG cc_start: 0.7925 (ttt180) cc_final: 0.7642 (ttm-80) REVERT: j 574 LYS cc_start: 0.9054 (OUTLIER) cc_final: 0.8813 (ttmt) REVERT: j 616 LEU cc_start: 0.9013 (OUTLIER) cc_final: 0.8672 (tp) REVERT: j 641 LYS cc_start: 0.8512 (tttt) cc_final: 0.8105 (mmmt) REVERT: k 434 GLN cc_start: 0.8998 (tt0) cc_final: 0.8647 (mm-40) REVERT: k 466 LYS cc_start: 0.8616 (tptt) cc_final: 0.8336 (mtpt) REVERT: k 499 MET cc_start: 0.5541 (mtt) cc_final: 0.5233 (mmt) REVERT: k 523 THR cc_start: 0.8288 (OUTLIER) cc_final: 0.7660 (t) REVERT: k 639 LEU cc_start: 0.8939 (OUTLIER) cc_final: 0.8420 (mt) REVERT: l 436 LEU cc_start: 0.8073 (mt) cc_final: 0.7856 (mp) REVERT: l 468 LEU cc_start: 0.8027 (OUTLIER) cc_final: 0.7601 (mt) REVERT: l 504 ARG cc_start: 0.8059 (ttt180) cc_final: 0.7651 (ttm-80) REVERT: l 574 LYS cc_start: 0.8999 (OUTLIER) cc_final: 0.8710 (tmtt) REVERT: l 580 ILE cc_start: 0.8447 (OUTLIER) cc_final: 0.8199 (pt) REVERT: l 641 LYS cc_start: 0.8337 (mmtt) cc_final: 0.7978 (mmmt) REVERT: m 499 MET cc_start: 0.5750 (mtt) cc_final: 0.5354 (mmt) REVERT: m 523 THR cc_start: 0.7941 (OUTLIER) cc_final: 0.7464 (t) REVERT: m 639 LEU cc_start: 0.8934 (OUTLIER) cc_final: 0.8686 (mp) REVERT: n 429 ARG cc_start: 0.5792 (ttm110) cc_final: 0.5416 (tpp-160) REVERT: n 434 GLN cc_start: 0.8931 (tt0) cc_final: 0.8703 (mm-40) REVERT: n 499 MET cc_start: 0.5956 (mtt) cc_final: 0.5421 (mmt) REVERT: n 523 THR cc_start: 0.8199 (OUTLIER) cc_final: 0.7774 (t) REVERT: n 574 LYS cc_start: 0.8977 (OUTLIER) cc_final: 0.8726 (tmtt) REVERT: n 580 ILE cc_start: 0.8649 (OUTLIER) cc_final: 0.8304 (pt) REVERT: n 612 MET cc_start: 0.9534 (ttp) cc_final: 0.9242 (ttp) REVERT: n 616 LEU cc_start: 0.9026 (OUTLIER) cc_final: 0.8672 (tp) REVERT: n 637 LYS cc_start: 0.9150 (mtpt) cc_final: 0.8921 (mttm) REVERT: n 640 GLU cc_start: 0.8601 (mt-10) cc_final: 0.8380 (mt-10) REVERT: n 641 LYS cc_start: 0.8378 (tttt) cc_final: 0.7986 (mmmt) REVERT: o 434 GLN cc_start: 0.7818 (mm-40) cc_final: 0.7617 (mm-40) REVERT: o 499 MET cc_start: 0.5755 (mtt) cc_final: 0.5362 (mmt) REVERT: o 523 THR cc_start: 0.7941 (OUTLIER) cc_final: 0.7463 (t) REVERT: o 639 LEU cc_start: 0.8934 (OUTLIER) cc_final: 0.8685 (mp) REVERT: p 429 ARG cc_start: 0.5776 (ttm110) cc_final: 0.5396 (tpp-160) REVERT: p 434 GLN cc_start: 0.8932 (tt0) cc_final: 0.8704 (mm-40) REVERT: p 436 LEU cc_start: 0.8142 (mt) cc_final: 0.7942 (mp) REVERT: p 468 LEU cc_start: 0.7749 (OUTLIER) cc_final: 0.7227 (mt) REVERT: p 499 MET cc_start: 0.5955 (mtt) cc_final: 0.5420 (mmt) REVERT: p 523 THR cc_start: 0.8198 (OUTLIER) cc_final: 0.7773 (t) REVERT: p 574 LYS cc_start: 0.8978 (OUTLIER) cc_final: 0.8729 (tmtt) REVERT: p 580 ILE cc_start: 0.8650 (OUTLIER) cc_final: 0.8305 (pt) REVERT: p 612 MET cc_start: 0.9533 (ttp) cc_final: 0.9242 (ttp) REVERT: p 616 LEU cc_start: 0.9026 (OUTLIER) cc_final: 0.8669 (tp) REVERT: p 637 LYS cc_start: 0.9150 (mtpt) cc_final: 0.8925 (mttm) REVERT: p 640 GLU cc_start: 0.8603 (mt-10) cc_final: 0.8380 (mt-10) REVERT: p 641 LYS cc_start: 0.8377 (tttt) cc_final: 0.8009 (mmmt) REVERT: q 425 ILE cc_start: 0.7436 (OUTLIER) cc_final: 0.7177 (mt) REVERT: q 429 ARG cc_start: 0.5998 (ttm110) cc_final: 0.5326 (tpp-160) REVERT: q 434 GLN cc_start: 0.9136 (tt0) cc_final: 0.8865 (mm-40) REVERT: q 466 LYS cc_start: 0.8563 (tptt) cc_final: 0.8216 (mtpp) REVERT: q 504 ARG cc_start: 0.7925 (ttt180) cc_final: 0.7642 (ttm-80) REVERT: q 574 LYS cc_start: 0.9054 (OUTLIER) cc_final: 0.8812 (ttmt) REVERT: q 616 LEU cc_start: 0.9014 (OUTLIER) cc_final: 0.8674 (tp) REVERT: q 641 LYS cc_start: 0.8514 (tttt) cc_final: 0.8106 (mmmt) REVERT: r 434 GLN cc_start: 0.8999 (tt0) cc_final: 0.8648 (mm-40) REVERT: r 466 LYS cc_start: 0.8614 (tptt) cc_final: 0.8335 (mtpt) REVERT: r 499 MET cc_start: 0.5542 (mtt) cc_final: 0.5234 (mmt) REVERT: r 523 THR cc_start: 0.8287 (OUTLIER) cc_final: 0.7660 (t) REVERT: r 639 LEU cc_start: 0.8940 (OUTLIER) cc_final: 0.8422 (mt) REVERT: s 436 LEU cc_start: 0.8073 (mt) cc_final: 0.7857 (mp) REVERT: s 468 LEU cc_start: 0.8029 (OUTLIER) cc_final: 0.7603 (mt) REVERT: s 504 ARG cc_start: 0.8060 (ttt180) cc_final: 0.7652 (ttm-80) REVERT: s 574 LYS cc_start: 0.8999 (OUTLIER) cc_final: 0.8710 (tmtt) REVERT: s 580 ILE cc_start: 0.8446 (OUTLIER) cc_final: 0.8197 (pt) REVERT: s 641 LYS cc_start: 0.8337 (mmtt) cc_final: 0.7977 (mmmt) REVERT: t 436 LEU cc_start: 0.8072 (mt) cc_final: 0.7856 (mp) REVERT: t 468 LEU cc_start: 0.8026 (OUTLIER) cc_final: 0.7600 (mt) REVERT: t 504 ARG cc_start: 0.8059 (ttt180) cc_final: 0.7652 (ttm-80) REVERT: t 574 LYS cc_start: 0.8999 (OUTLIER) cc_final: 0.8710 (tmtt) REVERT: t 580 ILE cc_start: 0.8447 (OUTLIER) cc_final: 0.8199 (pt) REVERT: t 641 LYS cc_start: 0.8337 (mmtt) cc_final: 0.7978 (mmmt) REVERT: u 499 MET cc_start: 0.5750 (mtt) cc_final: 0.5354 (mmt) REVERT: u 523 THR cc_start: 0.7940 (OUTLIER) cc_final: 0.7462 (t) REVERT: u 639 LEU cc_start: 0.8934 (OUTLIER) cc_final: 0.8686 (mp) REVERT: v 429 ARG cc_start: 0.5792 (ttm110) cc_final: 0.5416 (tpp-160) REVERT: v 434 GLN cc_start: 0.8931 (tt0) cc_final: 0.8703 (mm-40) REVERT: v 499 MET cc_start: 0.5955 (mtt) cc_final: 0.5421 (mmt) REVERT: v 523 THR cc_start: 0.8199 (OUTLIER) cc_final: 0.7774 (t) REVERT: v 574 LYS cc_start: 0.8977 (OUTLIER) cc_final: 0.8726 (tmtt) REVERT: v 580 ILE cc_start: 0.8650 (OUTLIER) cc_final: 0.8305 (pt) REVERT: v 612 MET cc_start: 0.9533 (ttp) cc_final: 0.9242 (ttp) REVERT: v 616 LEU cc_start: 0.9026 (OUTLIER) cc_final: 0.8672 (tp) REVERT: v 637 LYS cc_start: 0.9150 (mtpt) cc_final: 0.8921 (mttm) REVERT: v 640 GLU cc_start: 0.8600 (mt-10) cc_final: 0.8380 (mt-10) REVERT: v 641 LYS cc_start: 0.8378 (tttt) cc_final: 0.7985 (mmmt) REVERT: w 425 ILE cc_start: 0.7437 (OUTLIER) cc_final: 0.7181 (mt) REVERT: w 429 ARG cc_start: 0.6001 (ttm110) cc_final: 0.5327 (tpp-160) REVERT: w 434 GLN cc_start: 0.9136 (tt0) cc_final: 0.8865 (mm-40) REVERT: w 466 LYS cc_start: 0.8565 (tptt) cc_final: 0.8217 (mtpp) REVERT: w 504 ARG cc_start: 0.7925 (ttt180) cc_final: 0.7642 (ttm-80) REVERT: w 574 LYS cc_start: 0.9054 (OUTLIER) cc_final: 0.8813 (ttmt) REVERT: w 616 LEU cc_start: 0.9013 (OUTLIER) cc_final: 0.8672 (tp) REVERT: w 641 LYS cc_start: 0.8512 (tttt) cc_final: 0.8105 (mmmt) REVERT: x 434 GLN cc_start: 0.8998 (tt0) cc_final: 0.8647 (mm-40) REVERT: x 466 LYS cc_start: 0.8616 (tptt) cc_final: 0.8337 (mtpt) REVERT: x 499 MET cc_start: 0.5540 (mtt) cc_final: 0.5233 (mmt) REVERT: x 523 THR cc_start: 0.8287 (OUTLIER) cc_final: 0.7659 (t) REVERT: x 639 LEU cc_start: 0.8939 (OUTLIER) cc_final: 0.8420 (mt) outliers start: 775 outliers final: 415 residues processed: 2674 average time/residue: 0.8912 time to fit residues: 4052.2824 Evaluate side-chains 2533 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 589 poor density : 1944 time to evaluate : 8.781 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 419 VAL Chi-restraints excluded: chain 0 residue 423 ILE Chi-restraints excluded: chain 0 residue 429 ARG Chi-restraints excluded: chain 0 residue 523 THR Chi-restraints excluded: chain 0 residue 536 THR Chi-restraints excluded: chain 0 residue 580 ILE Chi-restraints excluded: chain 0 residue 639 LEU Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 468 LEU Chi-restraints excluded: chain A residue 506 ASN Chi-restraints excluded: chain A residue 536 THR Chi-restraints excluded: chain A residue 556 HIS Chi-restraints excluded: chain A residue 574 LYS Chi-restraints excluded: chain A residue 580 ILE Chi-restraints excluded: chain A residue 610 SER Chi-restraints excluded: chain B residue 419 VAL Chi-restraints excluded: chain B residue 506 ASN Chi-restraints excluded: chain B residue 523 THR Chi-restraints excluded: chain B residue 536 THR Chi-restraints excluded: chain B residue 556 HIS Chi-restraints excluded: chain B residue 566 SER Chi-restraints excluded: chain B residue 574 LYS Chi-restraints excluded: chain B residue 610 SER Chi-restraints excluded: chain B residue 615 THR Chi-restraints excluded: chain B residue 639 LEU Chi-restraints excluded: chain C residue 419 VAL Chi-restraints excluded: chain C residue 423 ILE Chi-restraints excluded: chain C residue 506 ASN Chi-restraints excluded: chain C residue 521 LEU Chi-restraints excluded: chain C residue 523 THR Chi-restraints excluded: chain C residue 536 THR Chi-restraints excluded: chain C residue 541 VAL Chi-restraints excluded: chain C residue 574 LYS Chi-restraints excluded: chain C residue 580 ILE Chi-restraints excluded: chain C residue 616 LEU Chi-restraints excluded: chain C residue 618 CYS Chi-restraints excluded: chain D residue 419 VAL Chi-restraints excluded: chain D residue 423 ILE Chi-restraints excluded: chain D residue 425 ILE Chi-restraints excluded: chain D residue 506 ASN Chi-restraints excluded: chain D residue 534 VAL Chi-restraints excluded: chain D residue 536 THR Chi-restraints excluded: chain D residue 542 VAL Chi-restraints excluded: chain D residue 546 THR Chi-restraints excluded: chain D residue 574 LYS Chi-restraints excluded: chain D residue 580 ILE Chi-restraints excluded: chain D residue 610 SER Chi-restraints excluded: chain D residue 616 LEU Chi-restraints excluded: chain E residue 419 VAL Chi-restraints excluded: chain E residue 423 ILE Chi-restraints excluded: chain E residue 425 ILE Chi-restraints excluded: chain E residue 506 ASN Chi-restraints excluded: chain E residue 534 VAL Chi-restraints excluded: chain E residue 536 THR Chi-restraints excluded: chain E residue 542 VAL Chi-restraints excluded: chain E residue 546 THR Chi-restraints excluded: chain E residue 574 LYS Chi-restraints excluded: chain E residue 580 ILE Chi-restraints excluded: chain E residue 610 SER Chi-restraints excluded: chain E residue 616 LEU Chi-restraints excluded: chain F residue 419 VAL Chi-restraints excluded: chain F residue 423 ILE Chi-restraints excluded: chain F residue 429 ARG Chi-restraints excluded: chain F residue 506 ASN Chi-restraints excluded: chain F residue 523 THR Chi-restraints excluded: chain F residue 536 THR Chi-restraints excluded: chain F residue 580 ILE Chi-restraints excluded: chain F residue 639 LEU Chi-restraints excluded: chain G residue 419 VAL Chi-restraints excluded: chain G residue 468 LEU Chi-restraints excluded: chain G residue 506 ASN Chi-restraints excluded: chain G residue 536 THR Chi-restraints excluded: chain G residue 556 HIS Chi-restraints excluded: chain G residue 574 LYS Chi-restraints excluded: chain G residue 580 ILE Chi-restraints excluded: chain G residue 610 SER Chi-restraints excluded: chain H residue 419 VAL Chi-restraints excluded: chain H residue 506 ASN Chi-restraints excluded: chain H residue 523 THR Chi-restraints excluded: chain H residue 536 THR Chi-restraints excluded: chain H residue 556 HIS Chi-restraints excluded: chain H residue 566 SER Chi-restraints excluded: chain H residue 574 LYS Chi-restraints excluded: chain H residue 610 SER Chi-restraints excluded: chain H residue 615 THR Chi-restraints excluded: chain H residue 639 LEU Chi-restraints excluded: chain I residue 419 VAL Chi-restraints excluded: chain I residue 423 ILE Chi-restraints excluded: chain I residue 506 ASN Chi-restraints excluded: chain I residue 521 LEU Chi-restraints excluded: chain I residue 523 THR Chi-restraints excluded: chain I residue 536 THR Chi-restraints excluded: chain I residue 541 VAL Chi-restraints excluded: chain I residue 574 LYS Chi-restraints excluded: chain I residue 580 ILE Chi-restraints excluded: chain I residue 616 LEU Chi-restraints excluded: chain I residue 618 CYS Chi-restraints excluded: chain J residue 419 VAL Chi-restraints excluded: chain J residue 506 ASN Chi-restraints excluded: chain J residue 523 THR Chi-restraints excluded: chain J residue 536 THR Chi-restraints excluded: chain J residue 556 HIS Chi-restraints excluded: chain J residue 566 SER Chi-restraints excluded: chain J residue 574 LYS Chi-restraints excluded: chain J residue 615 THR Chi-restraints excluded: chain J residue 639 LEU Chi-restraints excluded: chain K residue 419 VAL Chi-restraints excluded: chain K residue 423 ILE Chi-restraints excluded: chain K residue 468 LEU Chi-restraints excluded: chain K residue 506 ASN Chi-restraints excluded: chain K residue 521 LEU Chi-restraints excluded: chain K residue 523 THR Chi-restraints excluded: chain K residue 536 THR Chi-restraints excluded: chain K residue 541 VAL Chi-restraints excluded: chain K residue 574 LYS Chi-restraints excluded: chain K residue 580 ILE Chi-restraints excluded: chain K residue 616 LEU Chi-restraints excluded: chain K residue 618 CYS Chi-restraints excluded: chain L residue 419 VAL Chi-restraints excluded: chain L residue 423 ILE Chi-restraints excluded: chain L residue 425 ILE Chi-restraints excluded: chain L residue 506 ASN Chi-restraints excluded: chain L residue 534 VAL Chi-restraints excluded: chain L residue 536 THR Chi-restraints excluded: chain L residue 542 VAL Chi-restraints excluded: chain L residue 546 THR Chi-restraints excluded: chain L residue 574 LYS Chi-restraints excluded: chain L residue 580 ILE Chi-restraints excluded: chain L residue 610 SER Chi-restraints excluded: chain L residue 616 LEU Chi-restraints excluded: chain M residue 419 VAL Chi-restraints excluded: chain M residue 423 ILE Chi-restraints excluded: chain M residue 429 ARG Chi-restraints excluded: chain M residue 506 ASN Chi-restraints excluded: chain M residue 523 THR Chi-restraints excluded: chain M residue 536 THR Chi-restraints excluded: chain M residue 580 ILE Chi-restraints excluded: chain M residue 639 LEU Chi-restraints excluded: chain N residue 419 VAL Chi-restraints excluded: chain N residue 468 LEU Chi-restraints excluded: chain N residue 506 ASN Chi-restraints excluded: chain N residue 536 THR Chi-restraints excluded: chain N residue 556 HIS Chi-restraints excluded: chain N residue 574 LYS Chi-restraints excluded: chain N residue 580 ILE Chi-restraints excluded: chain N residue 610 SER Chi-restraints excluded: chain O residue 419 VAL Chi-restraints excluded: chain O residue 468 LEU Chi-restraints excluded: chain O residue 506 ASN Chi-restraints excluded: chain O residue 536 THR Chi-restraints excluded: chain O residue 556 HIS Chi-restraints excluded: chain O residue 574 LYS Chi-restraints excluded: chain O residue 580 ILE Chi-restraints excluded: chain O residue 610 SER Chi-restraints excluded: chain P residue 419 VAL Chi-restraints excluded: chain P residue 506 ASN Chi-restraints excluded: chain P residue 523 THR Chi-restraints excluded: chain P residue 536 THR Chi-restraints excluded: chain P residue 556 HIS Chi-restraints excluded: chain P residue 566 SER Chi-restraints excluded: chain P residue 574 LYS Chi-restraints excluded: chain P residue 615 THR Chi-restraints excluded: chain P residue 639 LEU Chi-restraints excluded: chain Q residue 419 VAL Chi-restraints excluded: chain Q residue 423 ILE Chi-restraints excluded: chain Q residue 468 LEU Chi-restraints excluded: chain Q residue 506 ASN Chi-restraints excluded: chain Q residue 521 LEU Chi-restraints excluded: chain Q residue 523 THR Chi-restraints excluded: chain Q residue 536 THR Chi-restraints excluded: chain Q residue 541 VAL Chi-restraints excluded: chain Q residue 574 LYS Chi-restraints excluded: chain Q residue 580 ILE Chi-restraints excluded: chain Q residue 616 LEU Chi-restraints excluded: chain Q residue 618 CYS Chi-restraints excluded: chain R residue 419 VAL Chi-restraints excluded: chain R residue 423 ILE Chi-restraints excluded: chain R residue 425 ILE Chi-restraints excluded: chain R residue 506 ASN Chi-restraints excluded: chain R residue 534 VAL Chi-restraints excluded: chain R residue 536 THR Chi-restraints excluded: chain R residue 542 VAL Chi-restraints excluded: chain R residue 546 THR Chi-restraints excluded: chain R residue 574 LYS Chi-restraints excluded: chain R residue 580 ILE Chi-restraints excluded: chain R residue 610 SER Chi-restraints excluded: chain R residue 616 LEU Chi-restraints excluded: chain S residue 419 VAL Chi-restraints excluded: chain S residue 423 ILE Chi-restraints excluded: chain S residue 429 ARG Chi-restraints excluded: chain S residue 506 ASN Chi-restraints excluded: chain S residue 523 THR Chi-restraints excluded: chain S residue 536 THR Chi-restraints excluded: chain S residue 580 ILE Chi-restraints excluded: chain S residue 639 LEU Chi-restraints excluded: chain T residue 419 VAL Chi-restraints excluded: chain T residue 423 ILE Chi-restraints excluded: chain T residue 429 ARG Chi-restraints excluded: chain T residue 506 ASN Chi-restraints excluded: chain T residue 523 THR Chi-restraints excluded: chain T residue 536 THR Chi-restraints excluded: chain T residue 580 ILE Chi-restraints excluded: chain T residue 639 LEU Chi-restraints excluded: chain U residue 419 VAL Chi-restraints excluded: chain U residue 468 LEU Chi-restraints excluded: chain U residue 506 ASN Chi-restraints excluded: chain U residue 536 THR Chi-restraints excluded: chain U residue 556 HIS Chi-restraints excluded: chain U residue 574 LYS Chi-restraints excluded: chain U residue 580 ILE Chi-restraints excluded: chain U residue 610 SER Chi-restraints excluded: chain V residue 419 VAL Chi-restraints excluded: chain V residue 506 ASN Chi-restraints excluded: chain V residue 523 THR Chi-restraints excluded: chain V residue 536 THR Chi-restraints excluded: chain V residue 556 HIS Chi-restraints excluded: chain V residue 566 SER Chi-restraints excluded: chain V residue 574 LYS Chi-restraints excluded: chain V residue 610 SER Chi-restraints excluded: chain V residue 615 THR Chi-restraints excluded: chain V residue 639 LEU Chi-restraints excluded: chain W residue 419 VAL Chi-restraints excluded: chain W residue 423 ILE Chi-restraints excluded: chain W residue 506 ASN Chi-restraints excluded: chain W residue 521 LEU Chi-restraints excluded: chain W residue 523 THR Chi-restraints excluded: chain W residue 536 THR Chi-restraints excluded: chain W residue 541 VAL Chi-restraints excluded: chain W residue 574 LYS Chi-restraints excluded: chain W residue 580 ILE Chi-restraints excluded: chain W residue 616 LEU Chi-restraints excluded: chain W residue 618 CYS Chi-restraints excluded: chain X residue 419 VAL Chi-restraints excluded: chain X residue 423 ILE Chi-restraints excluded: chain X residue 425 ILE Chi-restraints excluded: chain X residue 506 ASN Chi-restraints excluded: chain X residue 534 VAL Chi-restraints excluded: chain X residue 536 THR Chi-restraints excluded: chain X residue 542 VAL Chi-restraints excluded: chain X residue 546 THR Chi-restraints excluded: chain X residue 574 LYS Chi-restraints excluded: chain X residue 580 ILE Chi-restraints excluded: chain X residue 610 SER Chi-restraints excluded: chain X residue 616 LEU Chi-restraints excluded: chain Y residue 419 VAL Chi-restraints excluded: chain Y residue 423 ILE Chi-restraints excluded: chain Y residue 425 ILE Chi-restraints excluded: chain Y residue 506 ASN Chi-restraints excluded: chain Y residue 534 VAL Chi-restraints excluded: chain Y residue 536 THR Chi-restraints excluded: chain Y residue 542 VAL Chi-restraints excluded: chain Y residue 546 THR Chi-restraints excluded: chain Y residue 574 LYS Chi-restraints excluded: chain Y residue 580 ILE Chi-restraints excluded: chain Y residue 610 SER Chi-restraints excluded: chain Y residue 616 LEU Chi-restraints excluded: chain Z residue 419 VAL Chi-restraints excluded: chain Z residue 423 ILE Chi-restraints excluded: chain Z residue 429 ARG Chi-restraints excluded: chain Z residue 506 ASN Chi-restraints excluded: chain Z residue 523 THR Chi-restraints excluded: chain Z residue 536 THR Chi-restraints excluded: chain Z residue 580 ILE Chi-restraints excluded: chain Z residue 639 LEU Chi-restraints excluded: chain 1 residue 419 VAL Chi-restraints excluded: chain 1 residue 468 LEU Chi-restraints excluded: chain 1 residue 506 ASN Chi-restraints excluded: chain 1 residue 536 THR Chi-restraints excluded: chain 1 residue 556 HIS Chi-restraints excluded: chain 1 residue 574 LYS Chi-restraints excluded: chain 1 residue 580 ILE Chi-restraints excluded: chain 1 residue 610 SER Chi-restraints excluded: chain 2 residue 419 VAL Chi-restraints excluded: chain 2 residue 506 ASN Chi-restraints excluded: chain 2 residue 523 THR Chi-restraints excluded: chain 2 residue 536 THR Chi-restraints excluded: chain 2 residue 556 HIS Chi-restraints excluded: chain 2 residue 566 SER Chi-restraints excluded: chain 2 residue 574 LYS Chi-restraints excluded: chain 2 residue 615 THR Chi-restraints excluded: chain 2 residue 639 LEU Chi-restraints excluded: chain 3 residue 419 VAL Chi-restraints excluded: chain 3 residue 423 ILE Chi-restraints excluded: chain 3 residue 468 LEU Chi-restraints excluded: chain 3 residue 506 ASN Chi-restraints excluded: chain 3 residue 521 LEU Chi-restraints excluded: chain 3 residue 523 THR Chi-restraints excluded: chain 3 residue 536 THR Chi-restraints excluded: chain 3 residue 541 VAL Chi-restraints excluded: chain 3 residue 574 LYS Chi-restraints excluded: chain 3 residue 580 ILE Chi-restraints excluded: chain 3 residue 616 LEU Chi-restraints excluded: chain 3 residue 618 CYS Chi-restraints excluded: chain 4 residue 419 VAL Chi-restraints excluded: chain 4 residue 506 ASN Chi-restraints excluded: chain 4 residue 523 THR Chi-restraints excluded: chain 4 residue 536 THR Chi-restraints excluded: chain 4 residue 556 HIS Chi-restraints excluded: chain 4 residue 566 SER Chi-restraints excluded: chain 4 residue 574 LYS Chi-restraints excluded: chain 4 residue 610 SER Chi-restraints excluded: chain 4 residue 615 THR Chi-restraints excluded: chain 4 residue 639 LEU Chi-restraints excluded: chain 5 residue 419 VAL Chi-restraints excluded: chain 5 residue 423 ILE Chi-restraints excluded: chain 5 residue 506 ASN Chi-restraints excluded: chain 5 residue 521 LEU Chi-restraints excluded: chain 5 residue 523 THR Chi-restraints excluded: chain 5 residue 536 THR Chi-restraints excluded: chain 5 residue 541 VAL Chi-restraints excluded: chain 5 residue 574 LYS Chi-restraints excluded: chain 5 residue 580 ILE Chi-restraints excluded: chain 5 residue 616 LEU Chi-restraints excluded: chain 5 residue 618 CYS Chi-restraints excluded: chain 6 residue 419 VAL Chi-restraints excluded: chain 6 residue 423 ILE Chi-restraints excluded: chain 6 residue 425 ILE Chi-restraints excluded: chain 6 residue 506 ASN Chi-restraints excluded: chain 6 residue 534 VAL Chi-restraints excluded: chain 6 residue 536 THR Chi-restraints excluded: chain 6 residue 542 VAL Chi-restraints excluded: chain 6 residue 546 THR Chi-restraints excluded: chain 6 residue 574 LYS Chi-restraints excluded: chain 6 residue 580 ILE Chi-restraints excluded: chain 6 residue 610 SER Chi-restraints excluded: chain 6 residue 616 LEU Chi-restraints excluded: chain 7 residue 419 VAL Chi-restraints excluded: chain 7 residue 423 ILE Chi-restraints excluded: chain 7 residue 429 ARG Chi-restraints excluded: chain 7 residue 506 ASN Chi-restraints excluded: chain 7 residue 523 THR Chi-restraints excluded: chain 7 residue 536 THR Chi-restraints excluded: chain 7 residue 580 ILE Chi-restraints excluded: chain 7 residue 639 LEU Chi-restraints excluded: chain 8 residue 419 VAL Chi-restraints excluded: chain 8 residue 468 LEU Chi-restraints excluded: chain 8 residue 506 ASN Chi-restraints excluded: chain 8 residue 536 THR Chi-restraints excluded: chain 8 residue 556 HIS Chi-restraints excluded: chain 8 residue 574 LYS Chi-restraints excluded: chain 8 residue 580 ILE Chi-restraints excluded: chain 8 residue 610 SER Chi-restraints excluded: chain 9 residue 419 VAL Chi-restraints excluded: chain 9 residue 468 LEU Chi-restraints excluded: chain 9 residue 506 ASN Chi-restraints excluded: chain 9 residue 536 THR Chi-restraints excluded: chain 9 residue 556 HIS Chi-restraints excluded: chain 9 residue 574 LYS Chi-restraints excluded: chain 9 residue 580 ILE Chi-restraints excluded: chain 9 residue 610 SER Chi-restraints excluded: chain a residue 419 VAL Chi-restraints excluded: chain a residue 506 ASN Chi-restraints excluded: chain a residue 523 THR Chi-restraints excluded: chain a residue 536 THR Chi-restraints excluded: chain a residue 556 HIS Chi-restraints excluded: chain a residue 566 SER Chi-restraints excluded: chain a residue 574 LYS Chi-restraints excluded: chain a residue 610 SER Chi-restraints excluded: chain a residue 615 THR Chi-restraints excluded: chain a residue 639 LEU Chi-restraints excluded: chain b residue 419 VAL Chi-restraints excluded: chain b residue 423 ILE Chi-restraints excluded: chain b residue 468 LEU Chi-restraints excluded: chain b residue 506 ASN Chi-restraints excluded: chain b residue 521 LEU Chi-restraints excluded: chain b residue 523 THR Chi-restraints excluded: chain b residue 536 THR Chi-restraints excluded: chain b residue 541 VAL Chi-restraints excluded: chain b residue 574 LYS Chi-restraints excluded: chain b residue 580 ILE Chi-restraints excluded: chain b residue 616 LEU Chi-restraints excluded: chain b residue 618 CYS Chi-restraints excluded: chain c residue 419 VAL Chi-restraints excluded: chain c residue 423 ILE Chi-restraints excluded: chain c residue 425 ILE Chi-restraints excluded: chain c residue 506 ASN Chi-restraints excluded: chain c residue 534 VAL Chi-restraints excluded: chain c residue 536 THR Chi-restraints excluded: chain c residue 542 VAL Chi-restraints excluded: chain c residue 546 THR Chi-restraints excluded: chain c residue 574 LYS Chi-restraints excluded: chain c residue 580 ILE Chi-restraints excluded: chain c residue 610 SER Chi-restraints excluded: chain c residue 616 LEU Chi-restraints excluded: chain d residue 419 VAL Chi-restraints excluded: chain d residue 423 ILE Chi-restraints excluded: chain d residue 429 ARG Chi-restraints excluded: chain d residue 523 THR Chi-restraints excluded: chain d residue 536 THR Chi-restraints excluded: chain d residue 580 ILE Chi-restraints excluded: chain d residue 639 LEU Chi-restraints excluded: chain e residue 419 VAL Chi-restraints excluded: chain e residue 423 ILE Chi-restraints excluded: chain e residue 429 ARG Chi-restraints excluded: chain e residue 506 ASN Chi-restraints excluded: chain e residue 523 THR Chi-restraints excluded: chain e residue 536 THR Chi-restraints excluded: chain e residue 580 ILE Chi-restraints excluded: chain e residue 639 LEU Chi-restraints excluded: chain f residue 419 VAL Chi-restraints excluded: chain f residue 468 LEU Chi-restraints excluded: chain f residue 506 ASN Chi-restraints excluded: chain f residue 536 THR Chi-restraints excluded: chain f residue 556 HIS Chi-restraints excluded: chain f residue 574 LYS Chi-restraints excluded: chain f residue 580 ILE Chi-restraints excluded: chain f residue 610 SER Chi-restraints excluded: chain g residue 419 VAL Chi-restraints excluded: chain g residue 506 ASN Chi-restraints excluded: chain g residue 523 THR Chi-restraints excluded: chain g residue 536 THR Chi-restraints excluded: chain g residue 556 HIS Chi-restraints excluded: chain g residue 566 SER Chi-restraints excluded: chain g residue 574 LYS Chi-restraints excluded: chain g residue 610 SER Chi-restraints excluded: chain g residue 615 THR Chi-restraints excluded: chain g residue 639 LEU Chi-restraints excluded: chain h residue 419 VAL Chi-restraints excluded: chain h residue 423 ILE Chi-restraints excluded: chain h residue 468 LEU Chi-restraints excluded: chain h residue 506 ASN Chi-restraints excluded: chain h residue 521 LEU Chi-restraints excluded: chain h residue 523 THR Chi-restraints excluded: chain h residue 536 THR Chi-restraints excluded: chain h residue 541 VAL Chi-restraints excluded: chain h residue 574 LYS Chi-restraints excluded: chain h residue 580 ILE Chi-restraints excluded: chain h residue 616 LEU Chi-restraints excluded: chain h residue 618 CYS Chi-restraints excluded: chain i residue 419 VAL Chi-restraints excluded: chain i residue 423 ILE Chi-restraints excluded: chain i residue 425 ILE Chi-restraints excluded: chain i residue 506 ASN Chi-restraints excluded: chain i residue 534 VAL Chi-restraints excluded: chain i residue 536 THR Chi-restraints excluded: chain i residue 542 VAL Chi-restraints excluded: chain i residue 546 THR Chi-restraints excluded: chain i residue 574 LYS Chi-restraints excluded: chain i residue 580 ILE Chi-restraints excluded: chain i residue 610 SER Chi-restraints excluded: chain i residue 616 LEU Chi-restraints excluded: chain j residue 419 VAL Chi-restraints excluded: chain j residue 423 ILE Chi-restraints excluded: chain j residue 425 ILE Chi-restraints excluded: chain j residue 506 ASN Chi-restraints excluded: chain j residue 534 VAL Chi-restraints excluded: chain j residue 536 THR Chi-restraints excluded: chain j residue 542 VAL Chi-restraints excluded: chain j residue 546 THR Chi-restraints excluded: chain j residue 574 LYS Chi-restraints excluded: chain j residue 580 ILE Chi-restraints excluded: chain j residue 610 SER Chi-restraints excluded: chain j residue 616 LEU Chi-restraints excluded: chain k residue 419 VAL Chi-restraints excluded: chain k residue 423 ILE Chi-restraints excluded: chain k residue 429 ARG Chi-restraints excluded: chain k residue 506 ASN Chi-restraints excluded: chain k residue 523 THR Chi-restraints excluded: chain k residue 536 THR Chi-restraints excluded: chain k residue 580 ILE Chi-restraints excluded: chain k residue 639 LEU Chi-restraints excluded: chain l residue 419 VAL Chi-restraints excluded: chain l residue 468 LEU Chi-restraints excluded: chain l residue 506 ASN Chi-restraints excluded: chain l residue 536 THR Chi-restraints excluded: chain l residue 556 HIS Chi-restraints excluded: chain l residue 574 LYS Chi-restraints excluded: chain l residue 580 ILE Chi-restraints excluded: chain l residue 610 SER Chi-restraints excluded: chain m residue 419 VAL Chi-restraints excluded: chain m residue 506 ASN Chi-restraints excluded: chain m residue 523 THR Chi-restraints excluded: chain m residue 536 THR Chi-restraints excluded: chain m residue 556 HIS Chi-restraints excluded: chain m residue 566 SER Chi-restraints excluded: chain m residue 574 LYS Chi-restraints excluded: chain m residue 610 SER Chi-restraints excluded: chain m residue 615 THR Chi-restraints excluded: chain m residue 639 LEU Chi-restraints excluded: chain n residue 419 VAL Chi-restraints excluded: chain n residue 423 ILE Chi-restraints excluded: chain n residue 506 ASN Chi-restraints excluded: chain n residue 521 LEU Chi-restraints excluded: chain n residue 523 THR Chi-restraints excluded: chain n residue 536 THR Chi-restraints excluded: chain n residue 541 VAL Chi-restraints excluded: chain n residue 574 LYS Chi-restraints excluded: chain n residue 580 ILE Chi-restraints excluded: chain n residue 616 LEU Chi-restraints excluded: chain n residue 618 CYS Chi-restraints excluded: chain o residue 419 VAL Chi-restraints excluded: chain o residue 506 ASN Chi-restraints excluded: chain o residue 523 THR Chi-restraints excluded: chain o residue 536 THR Chi-restraints excluded: chain o residue 556 HIS Chi-restraints excluded: chain o residue 566 SER Chi-restraints excluded: chain o residue 574 LYS Chi-restraints excluded: chain o residue 610 SER Chi-restraints excluded: chain o residue 615 THR Chi-restraints excluded: chain o residue 639 LEU Chi-restraints excluded: chain p residue 419 VAL Chi-restraints excluded: chain p residue 423 ILE Chi-restraints excluded: chain p residue 468 LEU Chi-restraints excluded: chain p residue 506 ASN Chi-restraints excluded: chain p residue 521 LEU Chi-restraints excluded: chain p residue 523 THR Chi-restraints excluded: chain p residue 536 THR Chi-restraints excluded: chain p residue 541 VAL Chi-restraints excluded: chain p residue 574 LYS Chi-restraints excluded: chain p residue 580 ILE Chi-restraints excluded: chain p residue 616 LEU Chi-restraints excluded: chain p residue 618 CYS Chi-restraints excluded: chain q residue 419 VAL Chi-restraints excluded: chain q residue 423 ILE Chi-restraints excluded: chain q residue 425 ILE Chi-restraints excluded: chain q residue 506 ASN Chi-restraints excluded: chain q residue 534 VAL Chi-restraints excluded: chain q residue 536 THR Chi-restraints excluded: chain q residue 542 VAL Chi-restraints excluded: chain q residue 546 THR Chi-restraints excluded: chain q residue 574 LYS Chi-restraints excluded: chain q residue 580 ILE Chi-restraints excluded: chain q residue 610 SER Chi-restraints excluded: chain q residue 616 LEU Chi-restraints excluded: chain r residue 419 VAL Chi-restraints excluded: chain r residue 423 ILE Chi-restraints excluded: chain r residue 429 ARG Chi-restraints excluded: chain r residue 506 ASN Chi-restraints excluded: chain r residue 523 THR Chi-restraints excluded: chain r residue 536 THR Chi-restraints excluded: chain r residue 580 ILE Chi-restraints excluded: chain r residue 639 LEU Chi-restraints excluded: chain s residue 419 VAL Chi-restraints excluded: chain s residue 468 LEU Chi-restraints excluded: chain s residue 506 ASN Chi-restraints excluded: chain s residue 536 THR Chi-restraints excluded: chain s residue 556 HIS Chi-restraints excluded: chain s residue 574 LYS Chi-restraints excluded: chain s residue 580 ILE Chi-restraints excluded: chain s residue 610 SER Chi-restraints excluded: chain t residue 419 VAL Chi-restraints excluded: chain t residue 468 LEU Chi-restraints excluded: chain t residue 506 ASN Chi-restraints excluded: chain t residue 536 THR Chi-restraints excluded: chain t residue 556 HIS Chi-restraints excluded: chain t residue 574 LYS Chi-restraints excluded: chain t residue 580 ILE Chi-restraints excluded: chain t residue 610 SER Chi-restraints excluded: chain u residue 419 VAL Chi-restraints excluded: chain u residue 506 ASN Chi-restraints excluded: chain u residue 523 THR Chi-restraints excluded: chain u residue 536 THR Chi-restraints excluded: chain u residue 556 HIS Chi-restraints excluded: chain u residue 566 SER Chi-restraints excluded: chain u residue 574 LYS Chi-restraints excluded: chain u residue 610 SER Chi-restraints excluded: chain u residue 615 THR Chi-restraints excluded: chain u residue 639 LEU Chi-restraints excluded: chain v residue 419 VAL Chi-restraints excluded: chain v residue 423 ILE Chi-restraints excluded: chain v residue 506 ASN Chi-restraints excluded: chain v residue 521 LEU Chi-restraints excluded: chain v residue 523 THR Chi-restraints excluded: chain v residue 536 THR Chi-restraints excluded: chain v residue 541 VAL Chi-restraints excluded: chain v residue 574 LYS Chi-restraints excluded: chain v residue 580 ILE Chi-restraints excluded: chain v residue 616 LEU Chi-restraints excluded: chain v residue 618 CYS Chi-restraints excluded: chain w residue 419 VAL Chi-restraints excluded: chain w residue 423 ILE Chi-restraints excluded: chain w residue 425 ILE Chi-restraints excluded: chain w residue 506 ASN Chi-restraints excluded: chain w residue 534 VAL Chi-restraints excluded: chain w residue 536 THR Chi-restraints excluded: chain w residue 542 VAL Chi-restraints excluded: chain w residue 546 THR Chi-restraints excluded: chain w residue 574 LYS Chi-restraints excluded: chain w residue 580 ILE Chi-restraints excluded: chain w residue 610 SER Chi-restraints excluded: chain w residue 616 LEU Chi-restraints excluded: chain x residue 419 VAL Chi-restraints excluded: chain x residue 423 ILE Chi-restraints excluded: chain x residue 429 ARG Chi-restraints excluded: chain x residue 506 ASN Chi-restraints excluded: chain x residue 523 THR Chi-restraints excluded: chain x residue 536 THR Chi-restraints excluded: chain x residue 580 ILE Chi-restraints excluded: chain x residue 639 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1062 optimal weight: 4.9990 chunk 724 optimal weight: 3.9990 chunk 18 optimal weight: 20.0000 chunk 950 optimal weight: 8.9990 chunk 526 optimal weight: 0.9990 chunk 1088 optimal weight: 4.9990 chunk 881 optimal weight: 20.0000 chunk 1 optimal weight: 5.9990 chunk 651 optimal weight: 3.9990 chunk 1145 optimal weight: 10.0000 chunk 321 optimal weight: 10.0000 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 528 ASN ** A 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 506 ASN D 441 GLN D 506 ASN D 620 HIS E 441 GLN E 506 ASN E 620 HIS F 528 ASN ** G 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 506 ASN J 506 ASN K 556 HIS L 441 GLN L 506 ASN L 620 HIS M 528 ASN ** N 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 506 ASN Q 556 HIS R 441 GLN R 506 ASN R 620 HIS S 528 ASN T 528 ASN ** U 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 506 ASN X 441 GLN X 506 ASN X 620 HIS Y 441 GLN Y 506 ASN Y 620 HIS Z 528 ASN ** Z 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 506 ASN 3 556 HIS 4 506 ASN 6 441 GLN 6 506 ASN 6 620 HIS 7 528 ASN ** 8 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 506 ASN b 556 HIS c 441 GLN c 506 ASN c 620 HIS d 528 ASN e 528 ASN ** f 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 434 GLN g 506 ASN h 556 HIS i 441 GLN i 506 ASN i 620 HIS j 441 GLN j 506 ASN j 620 HIS k 528 ASN ** l 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 434 GLN m 506 ASN n 528 ASN o 506 ASN p 556 HIS q 441 GLN q 506 ASN q 620 HIS r 528 ASN ** s 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 434 GLN u 506 ASN w 441 GLN w 506 ASN w 620 HIS x 528 ASN Total number of N/Q/H flips: 70 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8390 moved from start: 0.3973 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 107340 Z= 0.232 Angle : 0.548 6.817 145500 Z= 0.291 Chirality : 0.046 0.137 17520 Planarity : 0.004 0.037 18480 Dihedral : 7.520 59.930 14829 Min Nonbonded Distance : 2.252 Molprobity Statistics. All-atom Clashscore : 11.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.99 % Favored : 99.01 % Rotamer: Outliers : 7.07 % Allowed : 21.35 % Favored : 71.57 % 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: 1.06 (0.07), residues: 13500 helix: 2.40 (0.07), residues: 5040 sheet: -0.31 (0.10), residues: 2520 loop : -0.28 (0.08), residues: 5940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP C 498 HIS 0.011 0.001 HIS K 556 PHE 0.027 0.002 PHE R 420 TYR 0.007 0.002 TYR C 638 ARG 0.004 0.000 ARG 3 435 *********************** 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 2943 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 836 poor density : 2107 time to evaluate : 8.862 Fit side-chains REVERT: 0 434 GLN cc_start: 0.8976 (tt0) cc_final: 0.8593 (mm-40) REVERT: 0 466 LYS cc_start: 0.8662 (tptt) cc_final: 0.8364 (mtpt) REVERT: 0 499 MET cc_start: 0.5524 (mtt) cc_final: 0.5212 (mmt) REVERT: 0 574 LYS cc_start: 0.9166 (OUTLIER) cc_final: 0.8884 (tttt) REVERT: 0 639 LEU cc_start: 0.8898 (OUTLIER) cc_final: 0.8359 (mt) REVERT: A 438 GLN cc_start: 0.7827 (tm-30) cc_final: 0.7601 (tm-30) REVERT: A 468 LEU cc_start: 0.8076 (OUTLIER) cc_final: 0.7847 (mp) REVERT: A 504 ARG cc_start: 0.8056 (ttt180) cc_final: 0.7667 (ttm-80) REVERT: A 535 GLU cc_start: 0.8264 (tm-30) cc_final: 0.7993 (tp30) REVERT: A 574 LYS cc_start: 0.8996 (OUTLIER) cc_final: 0.8758 (tmtt) REVERT: A 641 LYS cc_start: 0.8229 (mmtt) cc_final: 0.7868 (mmmt) REVERT: B 499 MET cc_start: 0.5479 (mtt) cc_final: 0.5125 (mmt) REVERT: B 523 THR cc_start: 0.8195 (OUTLIER) cc_final: 0.7706 (t) REVERT: B 611 MET cc_start: 0.9497 (mmp) cc_final: 0.9201 (mmm) REVERT: B 639 LEU cc_start: 0.8931 (OUTLIER) cc_final: 0.8681 (mp) REVERT: C 429 ARG cc_start: 0.5901 (ttm110) cc_final: 0.5544 (tpp-160) REVERT: C 499 MET cc_start: 0.5879 (mtt) cc_final: 0.5328 (mmt) REVERT: C 523 THR cc_start: 0.8056 (OUTLIER) cc_final: 0.7667 (t) REVERT: C 574 LYS cc_start: 0.8972 (OUTLIER) cc_final: 0.8704 (tmtt) REVERT: C 612 MET cc_start: 0.9518 (ttp) cc_final: 0.9290 (ttp) REVERT: C 616 LEU cc_start: 0.9032 (OUTLIER) cc_final: 0.8661 (tp) REVERT: C 637 LYS cc_start: 0.9092 (mtpt) cc_final: 0.8869 (mttm) REVERT: C 641 LYS cc_start: 0.8291 (tttt) cc_final: 0.7923 (mmmt) REVERT: D 429 ARG cc_start: 0.5972 (ttm110) cc_final: 0.5306 (tpp-160) REVERT: D 434 GLN cc_start: 0.9049 (tt0) cc_final: 0.8809 (mm-40) REVERT: D 466 LYS cc_start: 0.8482 (tptt) cc_final: 0.8145 (mtmt) REVERT: D 588 LEU cc_start: 0.9011 (OUTLIER) cc_final: 0.8748 (tp) REVERT: D 612 MET cc_start: 0.9437 (ttp) cc_final: 0.9111 (ttp) REVERT: D 616 LEU cc_start: 0.9006 (OUTLIER) cc_final: 0.8641 (tp) REVERT: D 641 LYS cc_start: 0.8488 (OUTLIER) cc_final: 0.8075 (mmmt) REVERT: E 429 ARG cc_start: 0.5973 (ttm110) cc_final: 0.5307 (tpp-160) REVERT: E 434 GLN cc_start: 0.9050 (tt0) cc_final: 0.8809 (mm-40) REVERT: E 466 LYS cc_start: 0.8482 (tptt) cc_final: 0.8144 (mtmt) REVERT: E 588 LEU cc_start: 0.9010 (OUTLIER) cc_final: 0.8746 (tp) REVERT: E 612 MET cc_start: 0.9437 (ttp) cc_final: 0.9109 (ttp) REVERT: E 616 LEU cc_start: 0.9006 (OUTLIER) cc_final: 0.8640 (tp) REVERT: E 641 LYS cc_start: 0.8415 (OUTLIER) cc_final: 0.8009 (mmmt) REVERT: F 434 GLN cc_start: 0.8976 (tt0) cc_final: 0.8593 (mm-40) REVERT: F 466 LYS cc_start: 0.8661 (tptt) cc_final: 0.8364 (mtpt) REVERT: F 499 MET cc_start: 0.5529 (mtt) cc_final: 0.5199 (mmt) REVERT: F 574 LYS cc_start: 0.9166 (OUTLIER) cc_final: 0.8884 (tttt) REVERT: F 639 LEU cc_start: 0.8898 (OUTLIER) cc_final: 0.8359 (mt) REVERT: G 438 GLN cc_start: 0.7827 (tm-30) cc_final: 0.7601 (tm-30) REVERT: G 468 LEU cc_start: 0.8076 (OUTLIER) cc_final: 0.7848 (mp) REVERT: G 504 ARG cc_start: 0.8056 (ttt180) cc_final: 0.7667 (ttm-80) REVERT: G 535 GLU cc_start: 0.8264 (tm-30) cc_final: 0.7993 (tp30) REVERT: G 574 LYS cc_start: 0.8996 (OUTLIER) cc_final: 0.8758 (tmtt) REVERT: G 641 LYS cc_start: 0.8229 (mmtt) cc_final: 0.7868 (mmmt) REVERT: H 499 MET cc_start: 0.5479 (mtt) cc_final: 0.5125 (mmt) REVERT: H 523 THR cc_start: 0.8195 (OUTLIER) cc_final: 0.7706 (t) REVERT: H 611 MET cc_start: 0.9497 (mmp) cc_final: 0.9200 (mmm) REVERT: H 639 LEU cc_start: 0.8932 (OUTLIER) cc_final: 0.8681 (mp) REVERT: I 429 ARG cc_start: 0.5815 (ttm110) cc_final: 0.5517 (tpp-160) REVERT: I 434 GLN cc_start: 0.8942 (tt0) cc_final: 0.8676 (mm-40) REVERT: I 499 MET cc_start: 0.5878 (mtt) cc_final: 0.5327 (mmt) REVERT: I 523 THR cc_start: 0.8064 (OUTLIER) cc_final: 0.7667 (t) REVERT: I 574 LYS cc_start: 0.8973 (OUTLIER) cc_final: 0.8702 (tmtt) REVERT: I 612 MET cc_start: 0.9518 (ttp) cc_final: 0.9293 (ttp) REVERT: I 616 LEU cc_start: 0.9032 (OUTLIER) cc_final: 0.8661 (tp) REVERT: I 637 LYS cc_start: 0.9093 (mtpt) cc_final: 0.8869 (mttm) REVERT: I 641 LYS cc_start: 0.8292 (tttt) cc_final: 0.7924 (mmmt) REVERT: J 499 MET cc_start: 0.5483 (mtt) cc_final: 0.5128 (mmt) REVERT: J 523 THR cc_start: 0.8198 (OUTLIER) cc_final: 0.7707 (t) REVERT: J 639 LEU cc_start: 0.8922 (OUTLIER) cc_final: 0.8674 (mp) REVERT: K 429 ARG cc_start: 0.5902 (ttm110) cc_final: 0.5547 (tpp-160) REVERT: K 468 LEU cc_start: 0.7671 (OUTLIER) cc_final: 0.7121 (mt) REVERT: K 499 MET cc_start: 0.5876 (mtt) cc_final: 0.5326 (mmt) REVERT: K 523 THR cc_start: 0.8057 (OUTLIER) cc_final: 0.7668 (t) REVERT: K 574 LYS cc_start: 0.8971 (OUTLIER) cc_final: 0.8703 (tmtt) REVERT: K 612 MET cc_start: 0.9531 (ttp) cc_final: 0.9319 (ttp) REVERT: K 616 LEU cc_start: 0.9031 (OUTLIER) cc_final: 0.8660 (tp) REVERT: K 637 LYS cc_start: 0.9093 (mtpt) cc_final: 0.8871 (mttm) REVERT: K 641 LYS cc_start: 0.8290 (tttt) cc_final: 0.7922 (mmmt) REVERT: L 429 ARG cc_start: 0.5975 (ttm110) cc_final: 0.5306 (tpp-160) REVERT: L 434 GLN cc_start: 0.9050 (tt0) cc_final: 0.8810 (mm-40) REVERT: L 466 LYS cc_start: 0.8481 (tptt) cc_final: 0.8145 (mtmt) REVERT: L 588 LEU cc_start: 0.9010 (OUTLIER) cc_final: 0.8747 (tp) REVERT: L 612 MET cc_start: 0.9436 (ttp) cc_final: 0.9109 (ttp) REVERT: L 616 LEU cc_start: 0.9005 (OUTLIER) cc_final: 0.8640 (tp) REVERT: L 641 LYS cc_start: 0.8488 (OUTLIER) cc_final: 0.8075 (mmmt) REVERT: M 434 GLN cc_start: 0.8973 (tt0) cc_final: 0.8591 (mm-40) REVERT: M 466 LYS cc_start: 0.8662 (tptt) cc_final: 0.8364 (mtpt) REVERT: M 499 MET cc_start: 0.5528 (mtt) cc_final: 0.5199 (mmt) REVERT: M 574 LYS cc_start: 0.9169 (OUTLIER) cc_final: 0.8886 (tttt) REVERT: M 639 LEU cc_start: 0.8897 (OUTLIER) cc_final: 0.8365 (mt) REVERT: N 438 GLN cc_start: 0.7827 (tm-30) cc_final: 0.7601 (tm-30) REVERT: N 468 LEU cc_start: 0.8060 (OUTLIER) cc_final: 0.7832 (mp) REVERT: N 504 ARG cc_start: 0.8056 (ttt180) cc_final: 0.7667 (ttm-80) REVERT: N 535 GLU cc_start: 0.8263 (tm-30) cc_final: 0.7994 (tp30) REVERT: N 574 LYS cc_start: 0.8997 (OUTLIER) cc_final: 0.8758 (tmtt) REVERT: N 641 LYS cc_start: 0.8230 (mmtt) cc_final: 0.7869 (mmmt) REVERT: O 438 GLN cc_start: 0.7827 (tm-30) cc_final: 0.7601 (tm-30) REVERT: O 468 LEU cc_start: 0.8060 (OUTLIER) cc_final: 0.7823 (mp) REVERT: O 504 ARG cc_start: 0.8056 (ttt180) cc_final: 0.7667 (ttm-80) REVERT: O 535 GLU cc_start: 0.8263 (tm-30) cc_final: 0.7996 (tp30) REVERT: O 574 LYS cc_start: 0.8997 (OUTLIER) cc_final: 0.8757 (tmtt) REVERT: O 641 LYS cc_start: 0.8230 (mmtt) cc_final: 0.7870 (mmmt) REVERT: P 499 MET cc_start: 0.5483 (mtt) cc_final: 0.5129 (mmt) REVERT: P 523 THR cc_start: 0.8198 (OUTLIER) cc_final: 0.7707 (t) REVERT: P 639 LEU cc_start: 0.8922 (OUTLIER) cc_final: 0.8674 (mp) REVERT: Q 429 ARG cc_start: 0.5901 (ttm110) cc_final: 0.5546 (tpp-160) REVERT: Q 468 LEU cc_start: 0.7672 (OUTLIER) cc_final: 0.7121 (mt) REVERT: Q 499 MET cc_start: 0.5876 (mtt) cc_final: 0.5326 (mmt) REVERT: Q 523 THR cc_start: 0.8057 (OUTLIER) cc_final: 0.7667 (t) REVERT: Q 574 LYS cc_start: 0.8971 (OUTLIER) cc_final: 0.8704 (tmtt) REVERT: Q 612 MET cc_start: 0.9532 (ttp) cc_final: 0.9305 (ttp) REVERT: Q 616 LEU cc_start: 0.9032 (OUTLIER) cc_final: 0.8660 (tp) REVERT: Q 637 LYS cc_start: 0.9092 (mtpt) cc_final: 0.8871 (mttm) REVERT: Q 641 LYS cc_start: 0.8290 (tttt) cc_final: 0.7922 (mmmt) REVERT: R 429 ARG cc_start: 0.5976 (ttm110) cc_final: 0.5306 (tpp-160) REVERT: R 434 GLN cc_start: 0.9050 (tt0) cc_final: 0.8810 (mm-40) REVERT: R 466 LYS cc_start: 0.8482 (tptt) cc_final: 0.8146 (mtmt) REVERT: R 588 LEU cc_start: 0.9010 (OUTLIER) cc_final: 0.8747 (tp) REVERT: R 612 MET cc_start: 0.9436 (ttp) cc_final: 0.9109 (ttp) REVERT: R 616 LEU cc_start: 0.9005 (OUTLIER) cc_final: 0.8640 (tp) REVERT: R 641 LYS cc_start: 0.8488 (OUTLIER) cc_final: 0.8075 (mmmt) REVERT: S 434 GLN cc_start: 0.8975 (tt0) cc_final: 0.8581 (mm-40) REVERT: S 466 LYS cc_start: 0.8662 (tptt) cc_final: 0.8364 (mtpt) REVERT: S 499 MET cc_start: 0.5526 (mtt) cc_final: 0.5198 (mmt) REVERT: S 574 LYS cc_start: 0.9169 (OUTLIER) cc_final: 0.8886 (tttt) REVERT: S 639 LEU cc_start: 0.8899 (OUTLIER) cc_final: 0.8369 (mt) REVERT: T 434 GLN cc_start: 0.8974 (tt0) cc_final: 0.8592 (mm-40) REVERT: T 466 LYS cc_start: 0.8662 (tptt) cc_final: 0.8364 (mtpt) REVERT: T 499 MET cc_start: 0.5528 (mtt) cc_final: 0.5199 (mmt) REVERT: T 574 LYS cc_start: 0.9166 (OUTLIER) cc_final: 0.8884 (tttt) REVERT: T 639 LEU cc_start: 0.8899 (OUTLIER) cc_final: 0.8359 (mt) REVERT: U 438 GLN cc_start: 0.7827 (tm-30) cc_final: 0.7600 (tm-30) REVERT: U 468 LEU cc_start: 0.8078 (OUTLIER) cc_final: 0.7847 (mp) REVERT: U 504 ARG cc_start: 0.8057 (ttt180) cc_final: 0.7667 (ttm-80) REVERT: U 535 GLU cc_start: 0.8263 (tm-30) cc_final: 0.7993 (tp30) REVERT: U 574 LYS cc_start: 0.8996 (OUTLIER) cc_final: 0.8758 (tmtt) REVERT: U 641 LYS cc_start: 0.8232 (mmtt) cc_final: 0.7870 (mmmt) REVERT: V 499 MET cc_start: 0.5475 (mtt) cc_final: 0.5121 (mmt) REVERT: V 523 THR cc_start: 0.8193 (OUTLIER) cc_final: 0.7704 (t) REVERT: V 611 MET cc_start: 0.9495 (mmp) cc_final: 0.9202 (mmm) REVERT: V 639 LEU cc_start: 0.8930 (OUTLIER) cc_final: 0.8681 (mp) REVERT: V 641 LYS cc_start: 0.8441 (mttm) cc_final: 0.8060 (mmmt) REVERT: W 429 ARG cc_start: 0.5907 (ttm110) cc_final: 0.5551 (tpp-160) REVERT: W 499 MET cc_start: 0.5879 (mtt) cc_final: 0.5327 (mmt) REVERT: W 523 THR cc_start: 0.8057 (OUTLIER) cc_final: 0.7667 (t) REVERT: W 574 LYS cc_start: 0.8973 (OUTLIER) cc_final: 0.8704 (tmtt) REVERT: W 612 MET cc_start: 0.9532 (ttp) cc_final: 0.9319 (ttp) REVERT: W 616 LEU cc_start: 0.9032 (OUTLIER) cc_final: 0.8662 (tp) REVERT: W 637 LYS cc_start: 0.9094 (mtpt) cc_final: 0.8871 (mttm) REVERT: W 641 LYS cc_start: 0.8306 (tttt) cc_final: 0.7927 (mmmt) REVERT: X 429 ARG cc_start: 0.5974 (ttm110) cc_final: 0.5308 (tpp-160) REVERT: X 434 GLN cc_start: 0.9050 (tt0) cc_final: 0.8810 (mm-40) REVERT: X 466 LYS cc_start: 0.8481 (tptt) cc_final: 0.8143 (mtmt) REVERT: X 588 LEU cc_start: 0.9010 (OUTLIER) cc_final: 0.8747 (tp) REVERT: X 612 MET cc_start: 0.9435 (ttp) cc_final: 0.9109 (ttp) REVERT: X 616 LEU cc_start: 0.9005 (OUTLIER) cc_final: 0.8641 (tp) REVERT: X 641 LYS cc_start: 0.8489 (OUTLIER) cc_final: 0.8076 (mmmt) REVERT: Y 429 ARG cc_start: 0.5976 (ttm110) cc_final: 0.5308 (tpp-160) REVERT: Y 434 GLN cc_start: 0.9050 (tt0) cc_final: 0.8810 (mm-40) REVERT: Y 466 LYS cc_start: 0.8481 (tptt) cc_final: 0.8144 (mtmt) REVERT: Y 588 LEU cc_start: 0.9008 (OUTLIER) cc_final: 0.8745 (tp) REVERT: Y 612 MET cc_start: 0.9437 (ttp) cc_final: 0.9109 (ttp) REVERT: Y 616 LEU cc_start: 0.9005 (OUTLIER) cc_final: 0.8638 (tp) REVERT: Y 641 LYS cc_start: 0.8413 (OUTLIER) cc_final: 0.8006 (mmmt) REVERT: Z 434 GLN cc_start: 0.8974 (tt0) cc_final: 0.8581 (mm-40) REVERT: Z 466 LYS cc_start: 0.8660 (tptt) cc_final: 0.8364 (mtpt) REVERT: Z 499 MET cc_start: 0.5529 (mtt) cc_final: 0.5200 (mmt) REVERT: Z 574 LYS cc_start: 0.9169 (OUTLIER) cc_final: 0.8886 (tttt) REVERT: Z 639 LEU cc_start: 0.8897 (OUTLIER) cc_final: 0.8365 (mt) REVERT: 1 438 GLN cc_start: 0.7827 (tm-30) cc_final: 0.7601 (tm-30) REVERT: 1 468 LEU cc_start: 0.8060 (OUTLIER) cc_final: 0.7823 (mp) REVERT: 1 504 ARG cc_start: 0.8056 (ttt180) cc_final: 0.7667 (ttm-80) REVERT: 1 535 GLU cc_start: 0.8263 (tm-30) cc_final: 0.7996 (tp30) REVERT: 1 574 LYS cc_start: 0.8997 (OUTLIER) cc_final: 0.8758 (tmtt) REVERT: 1 641 LYS cc_start: 0.8231 (mmtt) cc_final: 0.7869 (mmmt) REVERT: 2 499 MET cc_start: 0.5476 (mtt) cc_final: 0.5120 (mmt) REVERT: 2 523 THR cc_start: 0.8192 (OUTLIER) cc_final: 0.7706 (t) REVERT: 2 639 LEU cc_start: 0.8922 (OUTLIER) cc_final: 0.8676 (mp) REVERT: 2 641 LYS cc_start: 0.8448 (mttm) cc_final: 0.8063 (mmmt) REVERT: 3 429 ARG cc_start: 0.5806 (ttm110) cc_final: 0.5508 (tpp-160) REVERT: 3 434 GLN cc_start: 0.8942 (tt0) cc_final: 0.8676 (mm-40) REVERT: 3 468 LEU cc_start: 0.7671 (OUTLIER) cc_final: 0.7122 (mt) REVERT: 3 499 MET cc_start: 0.5874 (mtt) cc_final: 0.5325 (mmt) REVERT: 3 523 THR cc_start: 0.8063 (OUTLIER) cc_final: 0.7667 (t) REVERT: 3 574 LYS cc_start: 0.8973 (OUTLIER) cc_final: 0.8703 (tmtt) REVERT: 3 612 MET cc_start: 0.9532 (ttp) cc_final: 0.9320 (ttp) REVERT: 3 616 LEU cc_start: 0.9032 (OUTLIER) cc_final: 0.8662 (tp) REVERT: 3 637 LYS cc_start: 0.9094 (mtpt) cc_final: 0.8871 (mttm) REVERT: 3 641 LYS cc_start: 0.8290 (tttt) cc_final: 0.7916 (mmmt) REVERT: 4 499 MET cc_start: 0.5479 (mtt) cc_final: 0.5125 (mmt) REVERT: 4 523 THR cc_start: 0.8194 (OUTLIER) cc_final: 0.7706 (t) REVERT: 4 611 MET cc_start: 0.9496 (mmp) cc_final: 0.9201 (mmm) REVERT: 4 639 LEU cc_start: 0.8931 (OUTLIER) cc_final: 0.8681 (mp) REVERT: 5 429 ARG cc_start: 0.5810 (ttm110) cc_final: 0.5510 (tpp-160) REVERT: 5 434 GLN cc_start: 0.8942 (tt0) cc_final: 0.8676 (mm-40) REVERT: 5 499 MET cc_start: 0.5878 (mtt) cc_final: 0.5326 (mmt) REVERT: 5 523 THR cc_start: 0.8065 (OUTLIER) cc_final: 0.7668 (t) REVERT: 5 574 LYS cc_start: 0.8973 (OUTLIER) cc_final: 0.8703 (tmtt) REVERT: 5 612 MET cc_start: 0.9518 (ttp) cc_final: 0.9293 (ttp) REVERT: 5 616 LEU cc_start: 0.9032 (OUTLIER) cc_final: 0.8661 (tp) REVERT: 5 637 LYS cc_start: 0.9093 (mtpt) cc_final: 0.8869 (mttm) REVERT: 5 641 LYS cc_start: 0.8292 (tttt) cc_final: 0.7924 (mmmt) REVERT: 6 429 ARG cc_start: 0.5976 (ttm110) cc_final: 0.5309 (tpp-160) REVERT: 6 434 GLN cc_start: 0.9050 (tt0) cc_final: 0.8810 (mm-40) REVERT: 6 466 LYS cc_start: 0.8481 (tptt) cc_final: 0.8144 (mtmt) REVERT: 6 588 LEU cc_start: 0.9010 (OUTLIER) cc_final: 0.8746 (tp) REVERT: 6 612 MET cc_start: 0.9437 (ttp) cc_final: 0.9110 (ttp) REVERT: 6 616 LEU cc_start: 0.9007 (OUTLIER) cc_final: 0.8641 (tp) REVERT: 6 641 LYS cc_start: 0.8415 (OUTLIER) cc_final: 0.8009 (mmmt) REVERT: 7 434 GLN cc_start: 0.8976 (tt0) cc_final: 0.8593 (mm-40) REVERT: 7 466 LYS cc_start: 0.8660 (tptt) cc_final: 0.8364 (mtpt) REVERT: 7 499 MET cc_start: 0.5529 (mtt) cc_final: 0.5201 (mmt) REVERT: 7 574 LYS cc_start: 0.9167 (OUTLIER) cc_final: 0.8886 (tttt) REVERT: 7 639 LEU cc_start: 0.8895 (OUTLIER) cc_final: 0.8351 (mt) REVERT: 8 438 GLN cc_start: 0.7827 (tm-30) cc_final: 0.7601 (tm-30) REVERT: 8 468 LEU cc_start: 0.8078 (OUTLIER) cc_final: 0.7848 (mp) REVERT: 8 504 ARG cc_start: 0.8056 (ttt180) cc_final: 0.7667 (ttm-80) REVERT: 8 535 GLU cc_start: 0.8264 (tm-30) cc_final: 0.7993 (tp30) REVERT: 8 574 LYS cc_start: 0.8996 (OUTLIER) cc_final: 0.8758 (tmtt) REVERT: 8 641 LYS cc_start: 0.8229 (mmtt) cc_final: 0.7868 (mmmt) REVERT: 9 438 GLN cc_start: 0.7828 (tm-30) cc_final: 0.7601 (tm-30) REVERT: 9 468 LEU cc_start: 0.8058 (OUTLIER) cc_final: 0.7822 (mp) REVERT: 9 504 ARG cc_start: 0.8058 (ttt180) cc_final: 0.7667 (ttm-80) REVERT: 9 535 GLU cc_start: 0.8264 (tm-30) cc_final: 0.7997 (tp30) REVERT: 9 574 LYS cc_start: 0.8993 (OUTLIER) cc_final: 0.8748 (tmtt) REVERT: 9 641 LYS cc_start: 0.8232 (mmtt) cc_final: 0.7870 (mmmt) REVERT: a 499 MET cc_start: 0.5481 (mtt) cc_final: 0.5128 (mmt) REVERT: a 523 THR cc_start: 0.8195 (OUTLIER) cc_final: 0.7705 (t) REVERT: a 611 MET cc_start: 0.9496 (mmp) cc_final: 0.9199 (mmm) REVERT: a 639 LEU cc_start: 0.8931 (OUTLIER) cc_final: 0.8682 (mp) REVERT: b 429 ARG cc_start: 0.5901 (ttm110) cc_final: 0.5548 (tpp-160) REVERT: b 499 MET cc_start: 0.5881 (mtt) cc_final: 0.5331 (mmt) REVERT: b 523 THR cc_start: 0.8056 (OUTLIER) cc_final: 0.7664 (t) REVERT: b 574 LYS cc_start: 0.8978 (OUTLIER) cc_final: 0.8704 (tmtt) REVERT: b 612 MET cc_start: 0.9533 (ttp) cc_final: 0.9318 (ttp) REVERT: b 616 LEU cc_start: 0.9031 (OUTLIER) cc_final: 0.8662 (tp) REVERT: b 637 LYS cc_start: 0.9094 (mtpt) cc_final: 0.8874 (mttm) REVERT: b 641 LYS cc_start: 0.8309 (tttt) cc_final: 0.7935 (mmmt) REVERT: c 429 ARG cc_start: 0.5973 (ttm110) cc_final: 0.5307 (tpp-160) REVERT: c 434 GLN cc_start: 0.9050 (tt0) cc_final: 0.8809 (mm-40) REVERT: c 466 LYS cc_start: 0.8481 (tptt) cc_final: 0.8143 (mtmt) REVERT: c 588 LEU cc_start: 0.9009 (OUTLIER) cc_final: 0.8746 (tp) REVERT: c 612 MET cc_start: 0.9437 (ttp) cc_final: 0.9110 (ttp) REVERT: c 616 LEU cc_start: 0.9005 (OUTLIER) cc_final: 0.8640 (tp) REVERT: c 641 LYS cc_start: 0.8413 (OUTLIER) cc_final: 0.8008 (mmmt) REVERT: d 434 GLN cc_start: 0.8976 (tt0) cc_final: 0.8582 (mm-40) REVERT: d 466 LYS cc_start: 0.8659 (tptt) cc_final: 0.8364 (mtpt) REVERT: d 499 MET cc_start: 0.5522 (mtt) cc_final: 0.5210 (mmt) REVERT: d 574 LYS cc_start: 0.9167 (OUTLIER) cc_final: 0.8885 (tttt) REVERT: d 639 LEU cc_start: 0.8898 (OUTLIER) cc_final: 0.8359 (mt) REVERT: e 434 GLN cc_start: 0.8975 (tt0) cc_final: 0.8581 (mm-40) REVERT: e 466 LYS cc_start: 0.8659 (tptt) cc_final: 0.8364 (mtpt) REVERT: e 499 MET cc_start: 0.5528 (mtt) cc_final: 0.5200 (mmt) REVERT: e 574 LYS cc_start: 0.9167 (OUTLIER) cc_final: 0.8885 (tttt) REVERT: e 639 LEU cc_start: 0.8899 (OUTLIER) cc_final: 0.8373 (mt) REVERT: f 438 GLN cc_start: 0.7828 (tm-30) cc_final: 0.7602 (tm-30) REVERT: f 468 LEU cc_start: 0.8059 (OUTLIER) cc_final: 0.7822 (mp) REVERT: f 504 ARG cc_start: 0.8057 (ttt180) cc_final: 0.7667 (ttm-80) REVERT: f 535 GLU cc_start: 0.8264 (tm-30) cc_final: 0.7997 (tp30) REVERT: f 574 LYS cc_start: 0.8996 (OUTLIER) cc_final: 0.8757 (tmtt) REVERT: f 641 LYS cc_start: 0.8231 (mmtt) cc_final: 0.7870 (mmmt) REVERT: g 499 MET cc_start: 0.5472 (mtt) cc_final: 0.5120 (mmt) REVERT: g 523 THR cc_start: 0.8196 (OUTLIER) cc_final: 0.7707 (t) REVERT: g 611 MET cc_start: 0.9493 (mmp) cc_final: 0.9200 (mmm) REVERT: g 639 LEU cc_start: 0.8930 (OUTLIER) cc_final: 0.8682 (mp) REVERT: g 641 LYS cc_start: 0.8444 (mttm) cc_final: 0.8063 (mmmt) REVERT: h 429 ARG cc_start: 0.5804 (ttm110) cc_final: 0.5509 (tpp-160) REVERT: h 434 GLN cc_start: 0.8943 (tt0) cc_final: 0.8677 (mm-40) REVERT: h 499 MET cc_start: 0.5881 (mtt) cc_final: 0.5330 (mmt) REVERT: h 523 THR cc_start: 0.8063 (OUTLIER) cc_final: 0.7666 (t) REVERT: h 574 LYS cc_start: 0.8976 (OUTLIER) cc_final: 0.8703 (tmtt) REVERT: h 612 MET cc_start: 0.9533 (ttp) cc_final: 0.9318 (ttp) REVERT: h 616 LEU cc_start: 0.9031 (OUTLIER) cc_final: 0.8662 (tp) REVERT: h 637 LYS cc_start: 0.9094 (mtpt) cc_final: 0.8875 (mttm) REVERT: h 641 LYS cc_start: 0.8309 (tttt) cc_final: 0.7935 (mmmt) REVERT: i 429 ARG cc_start: 0.5973 (ttm110) cc_final: 0.5307 (tpp-160) REVERT: i 434 GLN cc_start: 0.9050 (tt0) cc_final: 0.8809 (mm-40) REVERT: i 466 LYS cc_start: 0.8481 (tptt) cc_final: 0.8143 (mtmt) REVERT: i 588 LEU cc_start: 0.9009 (OUTLIER) cc_final: 0.8746 (tp) REVERT: i 612 MET cc_start: 0.9437 (ttp) cc_final: 0.9110 (ttp) REVERT: i 616 LEU cc_start: 0.9005 (OUTLIER) cc_final: 0.8640 (tp) REVERT: i 641 LYS cc_start: 0.8413 (OUTLIER) cc_final: 0.8007 (mmmt) REVERT: j 429 ARG cc_start: 0.5978 (ttm110) cc_final: 0.5310 (tpp-160) REVERT: j 434 GLN cc_start: 0.9050 (tt0) cc_final: 0.8810 (mm-40) REVERT: j 466 LYS cc_start: 0.8479 (tptt) cc_final: 0.8143 (mtmt) REVERT: j 574 LYS cc_start: 0.9037 (OUTLIER) cc_final: 0.8834 (ttmt) REVERT: j 588 LEU cc_start: 0.9010 (OUTLIER) cc_final: 0.8746 (tp) REVERT: j 612 MET cc_start: 0.9437 (ttp) cc_final: 0.9111 (ttp) REVERT: j 616 LEU cc_start: 0.9005 (OUTLIER) cc_final: 0.8640 (tp) REVERT: j 641 LYS cc_start: 0.8414 (OUTLIER) cc_final: 0.8008 (mmmt) REVERT: k 434 GLN cc_start: 0.8977 (tt0) cc_final: 0.8578 (mm-40) REVERT: k 466 LYS cc_start: 0.8660 (tptt) cc_final: 0.8364 (mtpt) REVERT: k 499 MET cc_start: 0.5528 (mtt) cc_final: 0.5201 (mmt) REVERT: k 574 LYS cc_start: 0.9166 (OUTLIER) cc_final: 0.8885 (tttt) REVERT: k 639 LEU cc_start: 0.8894 (OUTLIER) cc_final: 0.8351 (mt) REVERT: l 438 GLN cc_start: 0.7826 (tm-30) cc_final: 0.7600 (tm-30) REVERT: l 468 LEU cc_start: 0.8079 (OUTLIER) cc_final: 0.7840 (mp) REVERT: l 504 ARG cc_start: 0.8057 (ttt180) cc_final: 0.7666 (ttm-80) REVERT: l 535 GLU cc_start: 0.8263 (tm-30) cc_final: 0.7997 (tp30) REVERT: l 574 LYS cc_start: 0.8996 (OUTLIER) cc_final: 0.8758 (tmtt) REVERT: l 641 LYS cc_start: 0.8232 (mmtt) cc_final: 0.7870 (mmmt) REVERT: m 499 MET cc_start: 0.5476 (mtt) cc_final: 0.5122 (mmt) REVERT: m 523 THR cc_start: 0.8194 (OUTLIER) cc_final: 0.7704 (t) REVERT: m 611 MET cc_start: 0.9495 (mmp) cc_final: 0.9201 (mmm) REVERT: m 639 LEU cc_start: 0.8930 (OUTLIER) cc_final: 0.8681 (mp) REVERT: m 641 LYS cc_start: 0.8441 (mttm) cc_final: 0.8060 (mmmt) REVERT: n 429 ARG cc_start: 0.5811 (ttm110) cc_final: 0.5512 (tpp-160) REVERT: n 434 GLN cc_start: 0.8942 (tt0) cc_final: 0.8676 (mm-40) REVERT: n 499 MET cc_start: 0.5879 (mtt) cc_final: 0.5326 (mmt) REVERT: n 523 THR cc_start: 0.8064 (OUTLIER) cc_final: 0.7667 (t) REVERT: n 574 LYS cc_start: 0.8973 (OUTLIER) cc_final: 0.8703 (tmtt) REVERT: n 612 MET cc_start: 0.9532 (ttp) cc_final: 0.9319 (ttp) REVERT: n 616 LEU cc_start: 0.9032 (OUTLIER) cc_final: 0.8662 (tp) REVERT: n 637 LYS cc_start: 0.9094 (mtpt) cc_final: 0.8871 (mttm) REVERT: n 641 LYS cc_start: 0.8307 (tttt) cc_final: 0.7928 (mmmt) REVERT: o 499 MET cc_start: 0.5481 (mtt) cc_final: 0.5128 (mmt) REVERT: o 523 THR cc_start: 0.8195 (OUTLIER) cc_final: 0.7706 (t) REVERT: o 611 MET cc_start: 0.9496 (mmp) cc_final: 0.9199 (mmm) REVERT: o 639 LEU cc_start: 0.8931 (OUTLIER) cc_final: 0.8682 (mp) REVERT: p 429 ARG cc_start: 0.5783 (ttm110) cc_final: 0.5445 (tpp-160) REVERT: p 434 GLN cc_start: 0.8935 (tt0) cc_final: 0.8669 (mm-40) REVERT: p 499 MET cc_start: 0.5882 (mtt) cc_final: 0.5331 (mmt) REVERT: p 523 THR cc_start: 0.8059 (OUTLIER) cc_final: 0.7667 (t) REVERT: p 574 LYS cc_start: 0.8976 (OUTLIER) cc_final: 0.8703 (tmtt) REVERT: p 612 MET cc_start: 0.9533 (ttp) cc_final: 0.9318 (ttp) REVERT: p 616 LEU cc_start: 0.9031 (OUTLIER) cc_final: 0.8662 (tp) REVERT: p 637 LYS cc_start: 0.9094 (mtpt) cc_final: 0.8874 (mttm) REVERT: p 641 LYS cc_start: 0.8310 (tttt) cc_final: 0.7936 (mmmt) REVERT: q 429 ARG cc_start: 0.5976 (ttm110) cc_final: 0.5307 (tpp-160) REVERT: q 434 GLN cc_start: 0.9050 (tt0) cc_final: 0.8810 (mm-40) REVERT: q 466 LYS cc_start: 0.8480 (tptt) cc_final: 0.8143 (mtmt) REVERT: q 588 LEU cc_start: 0.9010 (OUTLIER) cc_final: 0.8746 (tp) REVERT: q 612 MET cc_start: 0.9437 (ttp) cc_final: 0.9110 (ttp) REVERT: q 616 LEU cc_start: 0.9006 (OUTLIER) cc_final: 0.8640 (tp) REVERT: q 641 LYS cc_start: 0.8413 (OUTLIER) cc_final: 0.8008 (mmmt) REVERT: r 434 GLN cc_start: 0.8975 (tt0) cc_final: 0.8577 (mm-40) REVERT: r 466 LYS cc_start: 0.8627 (tptt) cc_final: 0.8353 (mtpt) REVERT: r 499 MET cc_start: 0.5530 (mtt) cc_final: 0.5203 (mmt) REVERT: r 574 LYS cc_start: 0.9165 (OUTLIER) cc_final: 0.8885 (tttt) REVERT: r 639 LEU cc_start: 0.8892 (OUTLIER) cc_final: 0.8349 (mt) REVERT: s 438 GLN cc_start: 0.7827 (tm-30) cc_final: 0.7601 (tm-30) REVERT: s 468 LEU cc_start: 0.8061 (OUTLIER) cc_final: 0.7824 (mp) REVERT: s 504 ARG cc_start: 0.8057 (ttt180) cc_final: 0.7667 (ttm-80) REVERT: s 535 GLU cc_start: 0.8264 (tm-30) cc_final: 0.7997 (tp30) REVERT: s 574 LYS cc_start: 0.8993 (OUTLIER) cc_final: 0.8748 (tmtt) REVERT: s 641 LYS cc_start: 0.8232 (mmtt) cc_final: 0.7870 (mmmt) REVERT: t 438 GLN cc_start: 0.7827 (tm-30) cc_final: 0.7600 (tm-30) REVERT: t 468 LEU cc_start: 0.8060 (OUTLIER) cc_final: 0.7823 (mp) REVERT: t 504 ARG cc_start: 0.8057 (ttt180) cc_final: 0.7667 (ttm-80) REVERT: t 535 GLU cc_start: 0.8264 (tm-30) cc_final: 0.7997 (tp30) REVERT: t 574 LYS cc_start: 0.8996 (OUTLIER) cc_final: 0.8758 (tmtt) REVERT: t 641 LYS cc_start: 0.8232 (mmtt) cc_final: 0.7870 (mmmt) REVERT: u 499 MET cc_start: 0.5475 (mtt) cc_final: 0.5121 (mmt) REVERT: u 523 THR cc_start: 0.8193 (OUTLIER) cc_final: 0.7703 (t) REVERT: u 611 MET cc_start: 0.9495 (mmp) cc_final: 0.9202 (mmm) REVERT: u 639 LEU cc_start: 0.8929 (OUTLIER) cc_final: 0.8681 (mp) REVERT: u 641 LYS cc_start: 0.8441 (mttm) cc_final: 0.8060 (mmmt) REVERT: v 429 ARG cc_start: 0.5814 (ttm110) cc_final: 0.5516 (tpp-160) REVERT: v 434 GLN cc_start: 0.8942 (tt0) cc_final: 0.8676 (mm-40) REVERT: v 499 MET cc_start: 0.5878 (mtt) cc_final: 0.5325 (mmt) REVERT: v 523 THR cc_start: 0.8064 (OUTLIER) cc_final: 0.7666 (t) REVERT: v 574 LYS cc_start: 0.8973 (OUTLIER) cc_final: 0.8703 (tmtt) REVERT: v 612 MET cc_start: 0.9532 (ttp) cc_final: 0.9319 (ttp) REVERT: v 616 LEU cc_start: 0.9032 (OUTLIER) cc_final: 0.8663 (tp) REVERT: v 637 LYS cc_start: 0.9094 (mtpt) cc_final: 0.8871 (mttm) REVERT: v 641 LYS cc_start: 0.8307 (tttt) cc_final: 0.7927 (mmmt) REVERT: w 429 ARG cc_start: 0.5978 (ttm110) cc_final: 0.5310 (tpp-160) REVERT: w 434 GLN cc_start: 0.9050 (tt0) cc_final: 0.8810 (mm-40) REVERT: w 466 LYS cc_start: 0.8480 (tptt) cc_final: 0.8143 (mtmt) REVERT: w 574 LYS cc_start: 0.9037 (OUTLIER) cc_final: 0.8834 (ttmt) REVERT: w 588 LEU cc_start: 0.9010 (OUTLIER) cc_final: 0.8746 (tp) REVERT: w 612 MET cc_start: 0.9437 (ttp) cc_final: 0.9111 (ttp) REVERT: w 616 LEU cc_start: 0.9005 (OUTLIER) cc_final: 0.8640 (tp) REVERT: w 641 LYS cc_start: 0.8415 (OUTLIER) cc_final: 0.8008 (mmmt) REVERT: x 434 GLN cc_start: 0.8977 (tt0) cc_final: 0.8578 (mm-40) REVERT: x 466 LYS cc_start: 0.8661 (tptt) cc_final: 0.8365 (mtpt) REVERT: x 499 MET cc_start: 0.5528 (mtt) cc_final: 0.5200 (mmt) REVERT: x 574 LYS cc_start: 0.9166 (OUTLIER) cc_final: 0.8885 (tttt) REVERT: x 639 LEU cc_start: 0.8895 (OUTLIER) cc_final: 0.8352 (mt) outliers start: 836 outliers final: 455 residues processed: 2722 average time/residue: 0.8892 time to fit residues: 4115.5479 Evaluate side-chains 2651 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 604 poor density : 2047 time to evaluate : 8.765 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 419 VAL Chi-restraints excluded: chain 0 residue 423 ILE Chi-restraints excluded: chain 0 residue 429 ARG Chi-restraints excluded: chain 0 residue 436 LEU Chi-restraints excluded: chain 0 residue 506 ASN Chi-restraints excluded: chain 0 residue 536 THR Chi-restraints excluded: chain 0 residue 574 LYS Chi-restraints excluded: chain 0 residue 580 ILE Chi-restraints excluded: chain 0 residue 588 LEU Chi-restraints excluded: chain 0 residue 639 LEU Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 468 LEU Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 536 THR Chi-restraints excluded: chain A residue 556 HIS Chi-restraints excluded: chain A residue 566 SER Chi-restraints excluded: chain A residue 574 LYS Chi-restraints excluded: chain A residue 610 SER Chi-restraints excluded: chain B residue 419 VAL Chi-restraints excluded: chain B residue 506 ASN Chi-restraints excluded: chain B residue 523 THR Chi-restraints excluded: chain B residue 536 THR Chi-restraints excluded: chain B residue 566 SER Chi-restraints excluded: chain B residue 574 LYS Chi-restraints excluded: chain B residue 615 THR Chi-restraints excluded: chain B residue 639 LEU Chi-restraints excluded: chain C residue 419 VAL Chi-restraints excluded: chain C residue 423 ILE Chi-restraints excluded: chain C residue 506 ASN Chi-restraints excluded: chain C residue 523 THR Chi-restraints excluded: chain C residue 536 THR Chi-restraints excluded: chain C residue 541 VAL Chi-restraints excluded: chain C residue 566 SER Chi-restraints excluded: chain C residue 574 LYS Chi-restraints excluded: chain C residue 580 ILE Chi-restraints excluded: chain C residue 616 LEU Chi-restraints excluded: chain C residue 618 CYS Chi-restraints excluded: chain D residue 419 VAL Chi-restraints excluded: chain D residue 423 ILE Chi-restraints excluded: chain D residue 506 ASN Chi-restraints excluded: chain D residue 534 VAL Chi-restraints excluded: chain D residue 536 THR Chi-restraints excluded: chain D residue 542 VAL Chi-restraints excluded: chain D residue 546 THR Chi-restraints excluded: chain D residue 566 SER Chi-restraints excluded: chain D residue 580 ILE Chi-restraints excluded: chain D residue 588 LEU Chi-restraints excluded: chain D residue 616 LEU Chi-restraints excluded: chain D residue 618 CYS Chi-restraints excluded: chain D residue 641 LYS Chi-restraints excluded: chain E residue 419 VAL Chi-restraints excluded: chain E residue 423 ILE Chi-restraints excluded: chain E residue 506 ASN Chi-restraints excluded: chain E residue 534 VAL Chi-restraints excluded: chain E residue 536 THR Chi-restraints excluded: chain E residue 542 VAL Chi-restraints excluded: chain E residue 546 THR Chi-restraints excluded: chain E residue 566 SER Chi-restraints excluded: chain E residue 580 ILE Chi-restraints excluded: chain E residue 588 LEU Chi-restraints excluded: chain E residue 616 LEU Chi-restraints excluded: chain E residue 618 CYS Chi-restraints excluded: chain E residue 641 LYS Chi-restraints excluded: chain F residue 419 VAL Chi-restraints excluded: chain F residue 423 ILE Chi-restraints excluded: chain F residue 429 ARG Chi-restraints excluded: chain F residue 436 LEU Chi-restraints excluded: chain F residue 506 ASN Chi-restraints excluded: chain F residue 536 THR Chi-restraints excluded: chain F residue 574 LYS Chi-restraints excluded: chain F residue 580 ILE Chi-restraints excluded: chain F residue 588 LEU Chi-restraints excluded: chain F residue 639 LEU Chi-restraints excluded: chain G residue 419 VAL Chi-restraints excluded: chain G residue 468 LEU Chi-restraints excluded: chain G residue 534 VAL Chi-restraints excluded: chain G residue 536 THR Chi-restraints excluded: chain G residue 556 HIS Chi-restraints excluded: chain G residue 566 SER Chi-restraints excluded: chain G residue 574 LYS Chi-restraints excluded: chain G residue 610 SER Chi-restraints excluded: chain H residue 419 VAL Chi-restraints excluded: chain H residue 506 ASN Chi-restraints excluded: chain H residue 523 THR Chi-restraints excluded: chain H residue 536 THR Chi-restraints excluded: chain H residue 566 SER Chi-restraints excluded: chain H residue 574 LYS Chi-restraints excluded: chain H residue 615 THR Chi-restraints excluded: chain H residue 639 LEU Chi-restraints excluded: chain I residue 419 VAL Chi-restraints excluded: chain I residue 423 ILE Chi-restraints excluded: chain I residue 506 ASN Chi-restraints excluded: chain I residue 523 THR Chi-restraints excluded: chain I residue 536 THR Chi-restraints excluded: chain I residue 541 VAL Chi-restraints excluded: chain I residue 566 SER Chi-restraints excluded: chain I residue 574 LYS Chi-restraints excluded: chain I residue 580 ILE Chi-restraints excluded: chain I residue 616 LEU Chi-restraints excluded: chain I residue 618 CYS Chi-restraints excluded: chain J residue 419 VAL Chi-restraints excluded: chain J residue 506 ASN Chi-restraints excluded: chain J residue 523 THR Chi-restraints excluded: chain J residue 536 THR Chi-restraints excluded: chain J residue 566 SER Chi-restraints excluded: chain J residue 574 LYS Chi-restraints excluded: chain J residue 615 THR Chi-restraints excluded: chain J residue 639 LEU Chi-restraints excluded: chain K residue 419 VAL Chi-restraints excluded: chain K residue 423 ILE Chi-restraints excluded: chain K residue 468 LEU Chi-restraints excluded: chain K residue 506 ASN Chi-restraints excluded: chain K residue 523 THR Chi-restraints excluded: chain K residue 536 THR Chi-restraints excluded: chain K residue 541 VAL Chi-restraints excluded: chain K residue 566 SER Chi-restraints excluded: chain K residue 574 LYS Chi-restraints excluded: chain K residue 580 ILE Chi-restraints excluded: chain K residue 616 LEU Chi-restraints excluded: chain K residue 618 CYS Chi-restraints excluded: chain L residue 419 VAL Chi-restraints excluded: chain L residue 423 ILE Chi-restraints excluded: chain L residue 506 ASN Chi-restraints excluded: chain L residue 534 VAL Chi-restraints excluded: chain L residue 536 THR Chi-restraints excluded: chain L residue 542 VAL Chi-restraints excluded: chain L residue 546 THR Chi-restraints excluded: chain L residue 566 SER Chi-restraints excluded: chain L residue 580 ILE Chi-restraints excluded: chain L residue 588 LEU Chi-restraints excluded: chain L residue 616 LEU Chi-restraints excluded: chain L residue 618 CYS Chi-restraints excluded: chain L residue 641 LYS Chi-restraints excluded: chain M residue 419 VAL Chi-restraints excluded: chain M residue 423 ILE Chi-restraints excluded: chain M residue 429 ARG Chi-restraints excluded: chain M residue 436 LEU Chi-restraints excluded: chain M residue 506 ASN Chi-restraints excluded: chain M residue 536 THR Chi-restraints excluded: chain M residue 574 LYS Chi-restraints excluded: chain M residue 580 ILE Chi-restraints excluded: chain M residue 588 LEU Chi-restraints excluded: chain M residue 639 LEU Chi-restraints excluded: chain N residue 419 VAL Chi-restraints excluded: chain N residue 468 LEU Chi-restraints excluded: chain N residue 508 VAL Chi-restraints excluded: chain N residue 534 VAL Chi-restraints excluded: chain N residue 536 THR Chi-restraints excluded: chain N residue 556 HIS Chi-restraints excluded: chain N residue 566 SER Chi-restraints excluded: chain N residue 574 LYS Chi-restraints excluded: chain N residue 610 SER Chi-restraints excluded: chain O residue 419 VAL Chi-restraints excluded: chain O residue 468 LEU Chi-restraints excluded: chain O residue 508 VAL Chi-restraints excluded: chain O residue 534 VAL Chi-restraints excluded: chain O residue 536 THR Chi-restraints excluded: chain O residue 556 HIS Chi-restraints excluded: chain O residue 566 SER Chi-restraints excluded: chain O residue 574 LYS Chi-restraints excluded: chain O residue 610 SER Chi-restraints excluded: chain P residue 419 VAL Chi-restraints excluded: chain P residue 506 ASN Chi-restraints excluded: chain P residue 523 THR Chi-restraints excluded: chain P residue 536 THR Chi-restraints excluded: chain P residue 566 SER Chi-restraints excluded: chain P residue 574 LYS Chi-restraints excluded: chain P residue 615 THR Chi-restraints excluded: chain P residue 639 LEU Chi-restraints excluded: chain Q residue 419 VAL Chi-restraints excluded: chain Q residue 423 ILE Chi-restraints excluded: chain Q residue 468 LEU Chi-restraints excluded: chain Q residue 506 ASN Chi-restraints excluded: chain Q residue 523 THR Chi-restraints excluded: chain Q residue 536 THR Chi-restraints excluded: chain Q residue 541 VAL Chi-restraints excluded: chain Q residue 566 SER Chi-restraints excluded: chain Q residue 574 LYS Chi-restraints excluded: chain Q residue 580 ILE Chi-restraints excluded: chain Q residue 616 LEU Chi-restraints excluded: chain Q residue 618 CYS Chi-restraints excluded: chain R residue 419 VAL Chi-restraints excluded: chain R residue 423 ILE Chi-restraints excluded: chain R residue 506 ASN Chi-restraints excluded: chain R residue 534 VAL Chi-restraints excluded: chain R residue 536 THR Chi-restraints excluded: chain R residue 542 VAL Chi-restraints excluded: chain R residue 546 THR Chi-restraints excluded: chain R residue 566 SER Chi-restraints excluded: chain R residue 580 ILE Chi-restraints excluded: chain R residue 588 LEU Chi-restraints excluded: chain R residue 616 LEU Chi-restraints excluded: chain R residue 618 CYS Chi-restraints excluded: chain R residue 641 LYS Chi-restraints excluded: chain S residue 419 VAL Chi-restraints excluded: chain S residue 423 ILE Chi-restraints excluded: chain S residue 429 ARG Chi-restraints excluded: chain S residue 506 ASN Chi-restraints excluded: chain S residue 536 THR Chi-restraints excluded: chain S residue 574 LYS Chi-restraints excluded: chain S residue 580 ILE Chi-restraints excluded: chain S residue 588 LEU Chi-restraints excluded: chain S residue 639 LEU Chi-restraints excluded: chain T residue 419 VAL Chi-restraints excluded: chain T residue 423 ILE Chi-restraints excluded: chain T residue 429 ARG Chi-restraints excluded: chain T residue 436 LEU Chi-restraints excluded: chain T residue 506 ASN Chi-restraints excluded: chain T residue 536 THR Chi-restraints excluded: chain T residue 574 LYS Chi-restraints excluded: chain T residue 580 ILE Chi-restraints excluded: chain T residue 588 LEU Chi-restraints excluded: chain T residue 639 LEU Chi-restraints excluded: chain U residue 419 VAL Chi-restraints excluded: chain U residue 468 LEU Chi-restraints excluded: chain U residue 534 VAL Chi-restraints excluded: chain U residue 536 THR Chi-restraints excluded: chain U residue 556 HIS Chi-restraints excluded: chain U residue 566 SER Chi-restraints excluded: chain U residue 574 LYS Chi-restraints excluded: chain U residue 610 SER Chi-restraints excluded: chain V residue 419 VAL Chi-restraints excluded: chain V residue 506 ASN Chi-restraints excluded: chain V residue 523 THR Chi-restraints excluded: chain V residue 536 THR Chi-restraints excluded: chain V residue 566 SER Chi-restraints excluded: chain V residue 574 LYS Chi-restraints excluded: chain V residue 615 THR Chi-restraints excluded: chain V residue 639 LEU Chi-restraints excluded: chain W residue 419 VAL Chi-restraints excluded: chain W residue 423 ILE Chi-restraints excluded: chain W residue 506 ASN Chi-restraints excluded: chain W residue 523 THR Chi-restraints excluded: chain W residue 536 THR Chi-restraints excluded: chain W residue 541 VAL Chi-restraints excluded: chain W residue 566 SER Chi-restraints excluded: chain W residue 574 LYS Chi-restraints excluded: chain W residue 580 ILE Chi-restraints excluded: chain W residue 616 LEU Chi-restraints excluded: chain W residue 618 CYS Chi-restraints excluded: chain X residue 419 VAL Chi-restraints excluded: chain X residue 423 ILE Chi-restraints excluded: chain X residue 506 ASN Chi-restraints excluded: chain X residue 534 VAL Chi-restraints excluded: chain X residue 536 THR Chi-restraints excluded: chain X residue 542 VAL Chi-restraints excluded: chain X residue 546 THR Chi-restraints excluded: chain X residue 566 SER Chi-restraints excluded: chain X residue 580 ILE Chi-restraints excluded: chain X residue 588 LEU Chi-restraints excluded: chain X residue 616 LEU Chi-restraints excluded: chain X residue 618 CYS Chi-restraints excluded: chain X residue 641 LYS Chi-restraints excluded: chain Y residue 419 VAL Chi-restraints excluded: chain Y residue 423 ILE Chi-restraints excluded: chain Y residue 506 ASN Chi-restraints excluded: chain Y residue 534 VAL Chi-restraints excluded: chain Y residue 536 THR Chi-restraints excluded: chain Y residue 542 VAL Chi-restraints excluded: chain Y residue 546 THR Chi-restraints excluded: chain Y residue 566 SER Chi-restraints excluded: chain Y residue 580 ILE Chi-restraints excluded: chain Y residue 588 LEU Chi-restraints excluded: chain Y residue 616 LEU Chi-restraints excluded: chain Y residue 618 CYS Chi-restraints excluded: chain Y residue 641 LYS Chi-restraints excluded: chain Z residue 419 VAL Chi-restraints excluded: chain Z residue 423 ILE Chi-restraints excluded: chain Z residue 429 ARG Chi-restraints excluded: chain Z residue 506 ASN Chi-restraints excluded: chain Z residue 536 THR Chi-restraints excluded: chain Z residue 574 LYS Chi-restraints excluded: chain Z residue 580 ILE Chi-restraints excluded: chain Z residue 588 LEU Chi-restraints excluded: chain Z residue 639 LEU Chi-restraints excluded: chain 1 residue 419 VAL Chi-restraints excluded: chain 1 residue 468 LEU Chi-restraints excluded: chain 1 residue 508 VAL Chi-restraints excluded: chain 1 residue 534 VAL Chi-restraints excluded: chain 1 residue 536 THR Chi-restraints excluded: chain 1 residue 556 HIS Chi-restraints excluded: chain 1 residue 566 SER Chi-restraints excluded: chain 1 residue 574 LYS Chi-restraints excluded: chain 1 residue 610 SER Chi-restraints excluded: chain 2 residue 419 VAL Chi-restraints excluded: chain 2 residue 506 ASN Chi-restraints excluded: chain 2 residue 523 THR Chi-restraints excluded: chain 2 residue 536 THR Chi-restraints excluded: chain 2 residue 566 SER Chi-restraints excluded: chain 2 residue 574 LYS Chi-restraints excluded: chain 2 residue 615 THR Chi-restraints excluded: chain 2 residue 639 LEU Chi-restraints excluded: chain 3 residue 419 VAL Chi-restraints excluded: chain 3 residue 423 ILE Chi-restraints excluded: chain 3 residue 468 LEU Chi-restraints excluded: chain 3 residue 506 ASN Chi-restraints excluded: chain 3 residue 523 THR Chi-restraints excluded: chain 3 residue 536 THR Chi-restraints excluded: chain 3 residue 541 VAL Chi-restraints excluded: chain 3 residue 566 SER Chi-restraints excluded: chain 3 residue 574 LYS Chi-restraints excluded: chain 3 residue 580 ILE Chi-restraints excluded: chain 3 residue 616 LEU Chi-restraints excluded: chain 3 residue 618 CYS Chi-restraints excluded: chain 4 residue 419 VAL Chi-restraints excluded: chain 4 residue 506 ASN Chi-restraints excluded: chain 4 residue 523 THR Chi-restraints excluded: chain 4 residue 536 THR Chi-restraints excluded: chain 4 residue 566 SER Chi-restraints excluded: chain 4 residue 574 LYS Chi-restraints excluded: chain 4 residue 615 THR Chi-restraints excluded: chain 4 residue 639 LEU Chi-restraints excluded: chain 5 residue 419 VAL Chi-restraints excluded: chain 5 residue 423 ILE Chi-restraints excluded: chain 5 residue 506 ASN Chi-restraints excluded: chain 5 residue 523 THR Chi-restraints excluded: chain 5 residue 536 THR Chi-restraints excluded: chain 5 residue 541 VAL Chi-restraints excluded: chain 5 residue 566 SER Chi-restraints excluded: chain 5 residue 574 LYS Chi-restraints excluded: chain 5 residue 580 ILE Chi-restraints excluded: chain 5 residue 616 LEU Chi-restraints excluded: chain 5 residue 618 CYS Chi-restraints excluded: chain 6 residue 419 VAL Chi-restraints excluded: chain 6 residue 423 ILE Chi-restraints excluded: chain 6 residue 506 ASN Chi-restraints excluded: chain 6 residue 534 VAL Chi-restraints excluded: chain 6 residue 536 THR Chi-restraints excluded: chain 6 residue 542 VAL Chi-restraints excluded: chain 6 residue 546 THR Chi-restraints excluded: chain 6 residue 566 SER Chi-restraints excluded: chain 6 residue 580 ILE Chi-restraints excluded: chain 6 residue 588 LEU Chi-restraints excluded: chain 6 residue 616 LEU Chi-restraints excluded: chain 6 residue 618 CYS Chi-restraints excluded: chain 6 residue 641 LYS Chi-restraints excluded: chain 7 residue 419 VAL Chi-restraints excluded: chain 7 residue 423 ILE Chi-restraints excluded: chain 7 residue 429 ARG Chi-restraints excluded: chain 7 residue 436 LEU Chi-restraints excluded: chain 7 residue 506 ASN Chi-restraints excluded: chain 7 residue 536 THR Chi-restraints excluded: chain 7 residue 574 LYS Chi-restraints excluded: chain 7 residue 580 ILE Chi-restraints excluded: chain 7 residue 588 LEU Chi-restraints excluded: chain 7 residue 639 LEU Chi-restraints excluded: chain 8 residue 419 VAL Chi-restraints excluded: chain 8 residue 468 LEU Chi-restraints excluded: chain 8 residue 534 VAL Chi-restraints excluded: chain 8 residue 536 THR Chi-restraints excluded: chain 8 residue 556 HIS Chi-restraints excluded: chain 8 residue 566 SER Chi-restraints excluded: chain 8 residue 574 LYS Chi-restraints excluded: chain 8 residue 610 SER Chi-restraints excluded: chain 9 residue 419 VAL Chi-restraints excluded: chain 9 residue 468 LEU Chi-restraints excluded: chain 9 residue 508 VAL Chi-restraints excluded: chain 9 residue 534 VAL Chi-restraints excluded: chain 9 residue 536 THR Chi-restraints excluded: chain 9 residue 556 HIS Chi-restraints excluded: chain 9 residue 566 SER Chi-restraints excluded: chain 9 residue 574 LYS Chi-restraints excluded: chain 9 residue 610 SER Chi-restraints excluded: chain a residue 419 VAL Chi-restraints excluded: chain a residue 506 ASN Chi-restraints excluded: chain a residue 523 THR Chi-restraints excluded: chain a residue 536 THR Chi-restraints excluded: chain a residue 566 SER Chi-restraints excluded: chain a residue 574 LYS Chi-restraints excluded: chain a residue 615 THR Chi-restraints excluded: chain a residue 639 LEU Chi-restraints excluded: chain b residue 419 VAL Chi-restraints excluded: chain b residue 423 ILE Chi-restraints excluded: chain b residue 506 ASN Chi-restraints excluded: chain b residue 523 THR Chi-restraints excluded: chain b residue 536 THR Chi-restraints excluded: chain b residue 541 VAL Chi-restraints excluded: chain b residue 566 SER Chi-restraints excluded: chain b residue 574 LYS Chi-restraints excluded: chain b residue 580 ILE Chi-restraints excluded: chain b residue 616 LEU Chi-restraints excluded: chain b residue 618 CYS Chi-restraints excluded: chain c residue 419 VAL Chi-restraints excluded: chain c residue 423 ILE Chi-restraints excluded: chain c residue 506 ASN Chi-restraints excluded: chain c residue 534 VAL Chi-restraints excluded: chain c residue 536 THR Chi-restraints excluded: chain c residue 542 VAL Chi-restraints excluded: chain c residue 546 THR Chi-restraints excluded: chain c residue 566 SER Chi-restraints excluded: chain c residue 580 ILE Chi-restraints excluded: chain c residue 588 LEU Chi-restraints excluded: chain c residue 616 LEU Chi-restraints excluded: chain c residue 618 CYS Chi-restraints excluded: chain c residue 641 LYS Chi-restraints excluded: chain d residue 419 VAL Chi-restraints excluded: chain d residue 423 ILE Chi-restraints excluded: chain d residue 429 ARG Chi-restraints excluded: chain d residue 506 ASN Chi-restraints excluded: chain d residue 536 THR Chi-restraints excluded: chain d residue 574 LYS Chi-restraints excluded: chain d residue 580 ILE Chi-restraints excluded: chain d residue 588 LEU Chi-restraints excluded: chain d residue 639 LEU Chi-restraints excluded: chain e residue 419 VAL Chi-restraints excluded: chain e residue 423 ILE Chi-restraints excluded: chain e residue 429 ARG Chi-restraints excluded: chain e residue 506 ASN Chi-restraints excluded: chain e residue 536 THR Chi-restraints excluded: chain e residue 574 LYS Chi-restraints excluded: chain e residue 580 ILE Chi-restraints excluded: chain e residue 588 LEU Chi-restraints excluded: chain e residue 639 LEU Chi-restraints excluded: chain f residue 419 VAL Chi-restraints excluded: chain f residue 468 LEU Chi-restraints excluded: chain f residue 508 VAL Chi-restraints excluded: chain f residue 534 VAL Chi-restraints excluded: chain f residue 536 THR Chi-restraints excluded: chain f residue 556 HIS Chi-restraints excluded: chain f residue 566 SER Chi-restraints excluded: chain f residue 574 LYS Chi-restraints excluded: chain f residue 610 SER Chi-restraints excluded: chain g residue 419 VAL Chi-restraints excluded: chain g residue 506 ASN Chi-restraints excluded: chain g residue 523 THR Chi-restraints excluded: chain g residue 536 THR Chi-restraints excluded: chain g residue 566 SER Chi-restraints excluded: chain g residue 574 LYS Chi-restraints excluded: chain g residue 615 THR Chi-restraints excluded: chain g residue 639 LEU Chi-restraints excluded: chain h residue 419 VAL Chi-restraints excluded: chain h residue 423 ILE Chi-restraints excluded: chain h residue 506 ASN Chi-restraints excluded: chain h residue 523 THR Chi-restraints excluded: chain h residue 536 THR Chi-restraints excluded: chain h residue 541 VAL Chi-restraints excluded: chain h residue 566 SER Chi-restraints excluded: chain h residue 574 LYS Chi-restraints excluded: chain h residue 580 ILE Chi-restraints excluded: chain h residue 616 LEU Chi-restraints excluded: chain h residue 618 CYS Chi-restraints excluded: chain i residue 419 VAL Chi-restraints excluded: chain i residue 423 ILE Chi-restraints excluded: chain i residue 506 ASN Chi-restraints excluded: chain i residue 534 VAL Chi-restraints excluded: chain i residue 536 THR Chi-restraints excluded: chain i residue 542 VAL Chi-restraints excluded: chain i residue 546 THR Chi-restraints excluded: chain i residue 566 SER Chi-restraints excluded: chain i residue 580 ILE Chi-restraints excluded: chain i residue 588 LEU Chi-restraints excluded: chain i residue 616 LEU Chi-restraints excluded: chain i residue 618 CYS Chi-restraints excluded: chain i residue 641 LYS Chi-restraints excluded: chain j residue 419 VAL Chi-restraints excluded: chain j residue 423 ILE Chi-restraints excluded: chain j residue 506 ASN Chi-restraints excluded: chain j residue 534 VAL Chi-restraints excluded: chain j residue 536 THR Chi-restraints excluded: chain j residue 542 VAL Chi-restraints excluded: chain j residue 546 THR Chi-restraints excluded: chain j residue 566 SER Chi-restraints excluded: chain j residue 574 LYS Chi-restraints excluded: chain j residue 580 ILE Chi-restraints excluded: chain j residue 588 LEU Chi-restraints excluded: chain j residue 616 LEU Chi-restraints excluded: chain j residue 618 CYS Chi-restraints excluded: chain j residue 641 LYS Chi-restraints excluded: chain k residue 419 VAL Chi-restraints excluded: chain k residue 423 ILE Chi-restraints excluded: chain k residue 429 ARG Chi-restraints excluded: chain k residue 506 ASN Chi-restraints excluded: chain k residue 536 THR Chi-restraints excluded: chain k residue 574 LYS Chi-restraints excluded: chain k residue 580 ILE Chi-restraints excluded: chain k residue 588 LEU Chi-restraints excluded: chain k residue 639 LEU Chi-restraints excluded: chain l residue 419 VAL Chi-restraints excluded: chain l residue 468 LEU Chi-restraints excluded: chain l residue 534 VAL Chi-restraints excluded: chain l residue 536 THR Chi-restraints excluded: chain l residue 556 HIS Chi-restraints excluded: chain l residue 566 SER Chi-restraints excluded: chain l residue 574 LYS Chi-restraints excluded: chain l residue 610 SER Chi-restraints excluded: chain m residue 419 VAL Chi-restraints excluded: chain m residue 506 ASN Chi-restraints excluded: chain m residue 523 THR Chi-restraints excluded: chain m residue 536 THR Chi-restraints excluded: chain m residue 566 SER Chi-restraints excluded: chain m residue 574 LYS Chi-restraints excluded: chain m residue 615 THR Chi-restraints excluded: chain m residue 639 LEU Chi-restraints excluded: chain n residue 419 VAL Chi-restraints excluded: chain n residue 423 ILE Chi-restraints excluded: chain n residue 506 ASN Chi-restraints excluded: chain n residue 523 THR Chi-restraints excluded: chain n residue 536 THR Chi-restraints excluded: chain n residue 541 VAL Chi-restraints excluded: chain n residue 566 SER Chi-restraints excluded: chain n residue 574 LYS Chi-restraints excluded: chain n residue 580 ILE Chi-restraints excluded: chain n residue 616 LEU Chi-restraints excluded: chain n residue 618 CYS Chi-restraints excluded: chain o residue 419 VAL Chi-restraints excluded: chain o residue 506 ASN Chi-restraints excluded: chain o residue 523 THR Chi-restraints excluded: chain o residue 536 THR Chi-restraints excluded: chain o residue 566 SER Chi-restraints excluded: chain o residue 574 LYS Chi-restraints excluded: chain o residue 615 THR Chi-restraints excluded: chain o residue 639 LEU Chi-restraints excluded: chain p residue 419 VAL Chi-restraints excluded: chain p residue 423 ILE Chi-restraints excluded: chain p residue 506 ASN Chi-restraints excluded: chain p residue 523 THR Chi-restraints excluded: chain p residue 536 THR Chi-restraints excluded: chain p residue 541 VAL Chi-restraints excluded: chain p residue 566 SER Chi-restraints excluded: chain p residue 574 LYS Chi-restraints excluded: chain p residue 580 ILE Chi-restraints excluded: chain p residue 616 LEU Chi-restraints excluded: chain p residue 618 CYS Chi-restraints excluded: chain q residue 419 VAL Chi-restraints excluded: chain q residue 423 ILE Chi-restraints excluded: chain q residue 506 ASN Chi-restraints excluded: chain q residue 534 VAL Chi-restraints excluded: chain q residue 536 THR Chi-restraints excluded: chain q residue 542 VAL Chi-restraints excluded: chain q residue 546 THR Chi-restraints excluded: chain q residue 566 SER Chi-restraints excluded: chain q residue 580 ILE Chi-restraints excluded: chain q residue 588 LEU Chi-restraints excluded: chain q residue 616 LEU Chi-restraints excluded: chain q residue 618 CYS Chi-restraints excluded: chain q residue 641 LYS Chi-restraints excluded: chain r residue 419 VAL Chi-restraints excluded: chain r residue 423 ILE Chi-restraints excluded: chain r residue 429 ARG Chi-restraints excluded: chain r residue 506 ASN Chi-restraints excluded: chain r residue 536 THR Chi-restraints excluded: chain r residue 574 LYS Chi-restraints excluded: chain r residue 580 ILE Chi-restraints excluded: chain r residue 588 LEU Chi-restraints excluded: chain r residue 639 LEU Chi-restraints excluded: chain s residue 419 VAL Chi-restraints excluded: chain s residue 468 LEU Chi-restraints excluded: chain s residue 508 VAL Chi-restraints excluded: chain s residue 534 VAL Chi-restraints excluded: chain s residue 536 THR Chi-restraints excluded: chain s residue 556 HIS Chi-restraints excluded: chain s residue 566 SER Chi-restraints excluded: chain s residue 574 LYS Chi-restraints excluded: chain s residue 610 SER Chi-restraints excluded: chain t residue 419 VAL Chi-restraints excluded: chain t residue 468 LEU Chi-restraints excluded: chain t residue 534 VAL Chi-restraints excluded: chain t residue 536 THR Chi-restraints excluded: chain t residue 556 HIS Chi-restraints excluded: chain t residue 566 SER Chi-restraints excluded: chain t residue 574 LYS Chi-restraints excluded: chain t residue 610 SER Chi-restraints excluded: chain u residue 419 VAL Chi-restraints excluded: chain u residue 506 ASN Chi-restraints excluded: chain u residue 523 THR Chi-restraints excluded: chain u residue 536 THR Chi-restraints excluded: chain u residue 566 SER Chi-restraints excluded: chain u residue 574 LYS Chi-restraints excluded: chain u residue 615 THR Chi-restraints excluded: chain u residue 639 LEU Chi-restraints excluded: chain v residue 419 VAL Chi-restraints excluded: chain v residue 423 ILE Chi-restraints excluded: chain v residue 506 ASN Chi-restraints excluded: chain v residue 523 THR Chi-restraints excluded: chain v residue 536 THR Chi-restraints excluded: chain v residue 541 VAL Chi-restraints excluded: chain v residue 566 SER Chi-restraints excluded: chain v residue 574 LYS Chi-restraints excluded: chain v residue 580 ILE Chi-restraints excluded: chain v residue 616 LEU Chi-restraints excluded: chain v residue 618 CYS Chi-restraints excluded: chain w residue 419 VAL Chi-restraints excluded: chain w residue 423 ILE Chi-restraints excluded: chain w residue 506 ASN Chi-restraints excluded: chain w residue 534 VAL Chi-restraints excluded: chain w residue 536 THR Chi-restraints excluded: chain w residue 542 VAL Chi-restraints excluded: chain w residue 546 THR Chi-restraints excluded: chain w residue 566 SER Chi-restraints excluded: chain w residue 574 LYS Chi-restraints excluded: chain w residue 580 ILE Chi-restraints excluded: chain w residue 588 LEU Chi-restraints excluded: chain w residue 616 LEU Chi-restraints excluded: chain w residue 618 CYS Chi-restraints excluded: chain w residue 641 LYS Chi-restraints excluded: chain x residue 419 VAL Chi-restraints excluded: chain x residue 423 ILE Chi-restraints excluded: chain x residue 429 ARG Chi-restraints excluded: chain x residue 506 ASN Chi-restraints excluded: chain x residue 536 THR Chi-restraints excluded: chain x residue 574 LYS Chi-restraints excluded: chain x residue 580 ILE Chi-restraints excluded: chain x residue 588 LEU Chi-restraints excluded: chain x residue 639 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 429 optimal weight: 0.1980 chunk 1149 optimal weight: 20.0000 chunk 252 optimal weight: 10.0000 chunk 749 optimal weight: 2.9990 chunk 314 optimal weight: 7.9990 chunk 1277 optimal weight: 30.0000 chunk 1060 optimal weight: 9.9990 chunk 591 optimal weight: 10.0000 chunk 106 optimal weight: 8.9990 chunk 422 optimal weight: 6.9990 chunk 670 optimal weight: 5.9990 overall best weight: 4.8388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 506 ASN 0 620 HIS A 620 HIS C 556 HIS D 441 GLN D 567 ASN E 567 ASN F 620 HIS G 620 HIS I 556 HIS K 556 HIS L 567 ASN M 620 HIS N 620 HIS O 620 HIS Q 556 HIS R 441 GLN R 567 ASN S 620 HIS T 620 HIS U 620 HIS W 556 HIS X 567 ASN Y 441 GLN Y 567 ASN ** Z 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 620 HIS 3 528 ASN 3 556 HIS 5 556 HIS 6 567 ASN ** 7 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 620 HIS 9 620 HIS b 556 HIS c 567 ASN d 506 ASN d 620 HIS e 620 HIS f 620 HIS h 528 ASN h 556 HIS i 441 GLN i 567 ASN j 441 GLN j 567 ASN ** k 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 620 HIS n 556 HIS p 556 HIS q 441 GLN q 567 ASN ** r 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 620 HIS t 620 HIS v 556 HIS w 441 GLN w 567 ASN ** x 620 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 54 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8405 moved from start: 0.4071 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= 0.272 Angle : 0.565 6.813 145500 Z= 0.302 Chirality : 0.047 0.134 17520 Planarity : 0.004 0.038 18480 Dihedral : 6.860 57.517 14708 Min Nonbonded Distance : 2.204 Molprobity Statistics. All-atom Clashscore : 11.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.20 % Favored : 98.80 % Rotamer: Outliers : 7.24 % Allowed : 22.07 % Favored : 70.69 % 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: 1.10 (0.07), residues: 13500 helix: 2.45 (0.07), residues: 5040 sheet: -0.35 (0.10), residues: 2520 loop : -0.24 (0.08), residues: 5940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.002 TRP K 498 HIS 0.011 0.001 HIS Q 556 PHE 0.026 0.002 PHE j 420 TYR 0.008 0.002 TYR 2 447 ARG 0.004 0.000 ARG O 429 *********************** 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 2951 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 856 poor density : 2095 time to evaluate : 8.126 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: 0 434 GLN cc_start: 0.8974 (tt0) cc_final: 0.8592 (mm-40) REVERT: 0 466 LYS cc_start: 0.8589 (tptt) cc_final: 0.8332 (mtpt) REVERT: 0 499 MET cc_start: 0.5416 (mtt) cc_final: 0.5135 (mmt) REVERT: 0 574 LYS cc_start: 0.9199 (OUTLIER) cc_final: 0.8494 (ttmt) REVERT: 0 639 LEU cc_start: 0.8945 (OUTLIER) cc_final: 0.8438 (mt) REVERT: A 438 GLN cc_start: 0.7859 (tm-30) cc_final: 0.7637 (tm-30) REVERT: A 504 ARG cc_start: 0.7980 (ttt180) cc_final: 0.7633 (ttm-80) REVERT: A 512 SER cc_start: 0.9312 (t) cc_final: 0.9068 (m) REVERT: A 535 GLU cc_start: 0.8265 (tm-30) cc_final: 0.7968 (tp30) REVERT: A 588 LEU cc_start: 0.9101 (OUTLIER) cc_final: 0.8868 (tp) REVERT: A 641 LYS cc_start: 0.8186 (mmtt) cc_final: 0.7828 (mmmt) REVERT: B 499 MET cc_start: 0.5501 (mtt) cc_final: 0.5151 (mmt) REVERT: B 574 LYS cc_start: 0.9075 (OUTLIER) cc_final: 0.8837 (ttmt) REVERT: B 611 MET cc_start: 0.9501 (mmp) cc_final: 0.9175 (mmm) REVERT: B 639 LEU cc_start: 0.8989 (OUTLIER) cc_final: 0.8788 (mp) REVERT: C 429 ARG cc_start: 0.5858 (ttm110) cc_final: 0.5491 (tpp-160) REVERT: C 499 MET cc_start: 0.5800 (mtt) cc_final: 0.5274 (mmt) REVERT: C 574 LYS cc_start: 0.9043 (OUTLIER) cc_final: 0.8757 (tmtt) REVERT: C 616 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8655 (tp) REVERT: C 637 LYS cc_start: 0.9105 (mtpt) cc_final: 0.8891 (mttm) REVERT: C 641 LYS cc_start: 0.8284 (OUTLIER) cc_final: 0.7928 (mmmt) REVERT: D 429 ARG cc_start: 0.5934 (ttm110) cc_final: 0.5267 (tpp-160) REVERT: D 434 GLN cc_start: 0.9037 (tt0) cc_final: 0.8762 (mm-40) REVERT: D 436 LEU cc_start: 0.8184 (mt) cc_final: 0.7895 (mp) REVERT: D 466 LYS cc_start: 0.8509 (tptt) cc_final: 0.8160 (mtmt) REVERT: D 574 LYS cc_start: 0.9059 (OUTLIER) cc_final: 0.8822 (tttt) REVERT: D 588 LEU cc_start: 0.9032 (OUTLIER) cc_final: 0.8799 (tp) REVERT: D 616 LEU cc_start: 0.9013 (OUTLIER) cc_final: 0.8643 (tp) REVERT: D 641 LYS cc_start: 0.8469 (OUTLIER) cc_final: 0.8042 (mmmt) REVERT: E 429 ARG cc_start: 0.5935 (ttm110) cc_final: 0.5267 (tpp-160) REVERT: E 434 GLN cc_start: 0.9037 (tt0) cc_final: 0.8762 (mm-40) REVERT: E 436 LEU cc_start: 0.8184 (mt) cc_final: 0.7896 (mp) REVERT: E 466 LYS cc_start: 0.8511 (tptt) cc_final: 0.8163 (mtmt) REVERT: E 574 LYS cc_start: 0.9058 (OUTLIER) cc_final: 0.8820 (tttt) REVERT: E 588 LEU cc_start: 0.9030 (OUTLIER) cc_final: 0.8798 (tp) REVERT: E 616 LEU cc_start: 0.9012 (OUTLIER) cc_final: 0.8641 (tp) REVERT: E 641 LYS cc_start: 0.8424 (OUTLIER) cc_final: 0.8002 (mmmt) REVERT: F 434 GLN cc_start: 0.8974 (tt0) cc_final: 0.8592 (mm-40) REVERT: F 466 LYS cc_start: 0.8588 (tptt) cc_final: 0.8331 (mtpt) REVERT: F 499 MET cc_start: 0.5343 (mtt) cc_final: 0.5046 (mmt) REVERT: F 574 LYS cc_start: 0.9199 (OUTLIER) cc_final: 0.8496 (ttmt) REVERT: F 639 LEU cc_start: 0.8944 (OUTLIER) cc_final: 0.8437 (mt) REVERT: G 438 GLN cc_start: 0.7859 (tm-30) cc_final: 0.7637 (tm-30) REVERT: G 504 ARG cc_start: 0.7980 (ttt180) cc_final: 0.7633 (ttm-80) REVERT: G 512 SER cc_start: 0.9312 (t) cc_final: 0.9068 (m) REVERT: G 535 GLU cc_start: 0.8265 (tm-30) cc_final: 0.7968 (tp30) REVERT: G 588 LEU cc_start: 0.9100 (OUTLIER) cc_final: 0.8867 (tp) REVERT: G 641 LYS cc_start: 0.8186 (mmtt) cc_final: 0.7828 (mmmt) REVERT: H 499 MET cc_start: 0.5501 (mtt) cc_final: 0.5151 (mmt) REVERT: H 574 LYS cc_start: 0.9076 (OUTLIER) cc_final: 0.8846 (ttmt) REVERT: H 611 MET cc_start: 0.9502 (mmp) cc_final: 0.9173 (mmm) REVERT: H 639 LEU cc_start: 0.8989 (OUTLIER) cc_final: 0.8788 (mp) REVERT: I 429 ARG cc_start: 0.5866 (ttm110) cc_final: 0.5528 (tpp-160) REVERT: I 434 GLN cc_start: 0.8933 (tt0) cc_final: 0.8671 (mm-40) REVERT: I 499 MET cc_start: 0.5800 (mtt) cc_final: 0.5275 (mmt) REVERT: I 574 LYS cc_start: 0.9039 (OUTLIER) cc_final: 0.8755 (tmtt) REVERT: I 616 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8657 (tp) REVERT: I 637 LYS cc_start: 0.9106 (mtpt) cc_final: 0.8891 (mttm) REVERT: I 641 LYS cc_start: 0.8284 (OUTLIER) cc_final: 0.7928 (mmmt) REVERT: J 499 MET cc_start: 0.5504 (mtt) cc_final: 0.5150 (mmt) REVERT: J 574 LYS cc_start: 0.9077 (OUTLIER) cc_final: 0.8838 (ttmt) REVERT: J 639 LEU cc_start: 0.8972 (OUTLIER) cc_final: 0.8770 (mp) REVERT: K 429 ARG cc_start: 0.5860 (ttm110) cc_final: 0.5491 (tpp-160) REVERT: K 468 LEU cc_start: 0.7676 (OUTLIER) cc_final: 0.7123 (mt) REVERT: K 499 MET cc_start: 0.5800 (mtt) cc_final: 0.5274 (mmt) REVERT: K 574 LYS cc_start: 0.9041 (OUTLIER) cc_final: 0.8754 (tmtt) REVERT: K 616 LEU cc_start: 0.9047 (OUTLIER) cc_final: 0.8656 (tp) REVERT: K 637 LYS cc_start: 0.9105 (mtpt) cc_final: 0.8891 (mttm) REVERT: K 641 LYS cc_start: 0.8288 (OUTLIER) cc_final: 0.7943 (mmmt) REVERT: L 429 ARG cc_start: 0.5936 (ttm110) cc_final: 0.5266 (tpp-160) REVERT: L 434 GLN cc_start: 0.9036 (tt0) cc_final: 0.8761 (mm-40) REVERT: L 436 LEU cc_start: 0.8191 (mt) cc_final: 0.7892 (mp) REVERT: L 466 LYS cc_start: 0.8508 (tptt) cc_final: 0.8162 (mtmt) REVERT: L 574 LYS cc_start: 0.9059 (OUTLIER) cc_final: 0.8828 (tttt) REVERT: L 588 LEU cc_start: 0.9033 (OUTLIER) cc_final: 0.8799 (tp) REVERT: L 616 LEU cc_start: 0.9013 (OUTLIER) cc_final: 0.8641 (tp) REVERT: L 641 LYS cc_start: 0.8469 (OUTLIER) cc_final: 0.8044 (mmmt) REVERT: M 434 GLN cc_start: 0.8975 (tt0) cc_final: 0.8592 (mm-40) REVERT: M 466 LYS cc_start: 0.8629 (tptt) cc_final: 0.8372 (mtpt) REVERT: M 499 MET cc_start: 0.5340 (mtt) cc_final: 0.5046 (mmt) REVERT: M 574 LYS cc_start: 0.9202 (OUTLIER) cc_final: 0.8496 (ttmt) REVERT: M 639 LEU cc_start: 0.8961 (OUTLIER) cc_final: 0.8450 (mt) REVERT: N 438 GLN cc_start: 0.7858 (tm-30) cc_final: 0.7635 (tm-30) REVERT: N 504 ARG cc_start: 0.7979 (ttt180) cc_final: 0.7632 (ttm-80) REVERT: N 512 SER cc_start: 0.9314 (t) cc_final: 0.9069 (m) REVERT: N 535 GLU cc_start: 0.8264 (tm-30) cc_final: 0.7967 (tp30) REVERT: N 588 LEU cc_start: 0.9100 (OUTLIER) cc_final: 0.8866 (tp) REVERT: N 641 LYS cc_start: 0.8186 (mmtt) cc_final: 0.7827 (mmmt) REVERT: O 438 GLN cc_start: 0.7859 (tm-30) cc_final: 0.7636 (tm-30) REVERT: O 504 ARG cc_start: 0.7979 (ttt180) cc_final: 0.7632 (ttm-80) REVERT: O 512 SER cc_start: 0.9313 (t) cc_final: 0.9068 (m) REVERT: O 535 GLU cc_start: 0.8266 (tm-30) cc_final: 0.7970 (tp30) REVERT: O 588 LEU cc_start: 0.9100 (OUTLIER) cc_final: 0.8867 (tp) REVERT: O 641 LYS cc_start: 0.8187 (mmtt) cc_final: 0.7830 (mmmt) REVERT: P 499 MET cc_start: 0.5504 (mtt) cc_final: 0.5151 (mmt) REVERT: P 574 LYS cc_start: 0.9077 (OUTLIER) cc_final: 0.8840 (ttmt) REVERT: P 639 LEU cc_start: 0.8972 (OUTLIER) cc_final: 0.8771 (mp) REVERT: Q 429 ARG cc_start: 0.5859 (ttm110) cc_final: 0.5491 (tpp-160) REVERT: Q 468 LEU cc_start: 0.7677 (OUTLIER) cc_final: 0.7123 (mt) REVERT: Q 499 MET cc_start: 0.5800 (mtt) cc_final: 0.5274 (mmt) REVERT: Q 574 LYS cc_start: 0.9041 (OUTLIER) cc_final: 0.8756 (tmtt) REVERT: Q 616 LEU cc_start: 0.9049 (OUTLIER) cc_final: 0.8655 (tp) REVERT: Q 637 LYS cc_start: 0.9105 (mtpt) cc_final: 0.8891 (mttm) REVERT: Q 641 LYS cc_start: 0.8289 (OUTLIER) cc_final: 0.7944 (mmmt) REVERT: R 429 ARG cc_start: 0.5936 (ttm110) cc_final: 0.5266 (tpp-160) REVERT: R 434 GLN cc_start: 0.9036 (tt0) cc_final: 0.8761 (mm-40) REVERT: R 436 LEU cc_start: 0.8192 (mt) cc_final: 0.7892 (mp) REVERT: R 466 LYS cc_start: 0.8509 (tptt) cc_final: 0.8162 (mtmt) REVERT: R 574 LYS cc_start: 0.9053 (OUTLIER) cc_final: 0.8819 (tttt) REVERT: R 588 LEU cc_start: 0.9032 (OUTLIER) cc_final: 0.8799 (tp) REVERT: R 616 LEU cc_start: 0.9014 (OUTLIER) cc_final: 0.8641 (tp) REVERT: R 641 LYS cc_start: 0.8469 (OUTLIER) cc_final: 0.8044 (mmmt) REVERT: S 434 GLN cc_start: 0.8976 (tt0) cc_final: 0.8584 (mm-40) REVERT: S 466 LYS cc_start: 0.8631 (tptt) cc_final: 0.8373 (mtpt) REVERT: S 499 MET cc_start: 0.5339 (mtt) cc_final: 0.5044 (mmt) REVERT: S 574 LYS cc_start: 0.9202 (OUTLIER) cc_final: 0.8495 (ttmt) REVERT: S 639 LEU cc_start: 0.8962 (OUTLIER) cc_final: 0.8451 (mt) REVERT: T 434 GLN cc_start: 0.8975 (tt0) cc_final: 0.8589 (mm-40) REVERT: T 466 LYS cc_start: 0.8630 (tptt) cc_final: 0.8374 (mtpt) REVERT: T 499 MET cc_start: 0.5341 (mtt) cc_final: 0.5046 (mmt) REVERT: T 574 LYS cc_start: 0.9199 (OUTLIER) cc_final: 0.8495 (ttmt) REVERT: T 639 LEU cc_start: 0.8944 (OUTLIER) cc_final: 0.8438 (mt) REVERT: U 438 GLN cc_start: 0.7861 (tm-30) cc_final: 0.7638 (tm-30) REVERT: U 504 ARG cc_start: 0.7979 (ttt180) cc_final: 0.7632 (ttm-80) REVERT: U 512 SER cc_start: 0.9312 (t) cc_final: 0.9068 (m) REVERT: U 535 GLU cc_start: 0.8264 (tm-30) cc_final: 0.7966 (tp30) REVERT: U 588 LEU cc_start: 0.9100 (OUTLIER) cc_final: 0.8866 (tp) REVERT: U 641 LYS cc_start: 0.8187 (mmtt) cc_final: 0.7828 (mmmt) REVERT: V 499 MET cc_start: 0.5465 (mtt) cc_final: 0.5151 (mmt) REVERT: V 574 LYS cc_start: 0.9074 (OUTLIER) cc_final: 0.8836 (ttmt) REVERT: V 611 MET cc_start: 0.9504 (mmp) cc_final: 0.9174 (mmm) REVERT: V 639 LEU cc_start: 0.8975 (OUTLIER) cc_final: 0.8775 (mp) REVERT: V 641 LYS cc_start: 0.8590 (mttm) cc_final: 0.8185 (mmmt) REVERT: W 429 ARG cc_start: 0.5862 (ttm110) cc_final: 0.5491 (tpp-160) REVERT: W 499 MET cc_start: 0.5806 (mtt) cc_final: 0.5278 (mmt) REVERT: W 574 LYS cc_start: 0.9042 (OUTLIER) cc_final: 0.8755 (tmtt) REVERT: W 616 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8659 (tp) REVERT: W 637 LYS cc_start: 0.9107 (mtpt) cc_final: 0.8893 (mttm) REVERT: W 641 LYS cc_start: 0.8308 (OUTLIER) cc_final: 0.7942 (mmmt) REVERT: X 429 ARG cc_start: 0.5938 (ttm110) cc_final: 0.5270 (tpp-160) REVERT: X 434 GLN cc_start: 0.9036 (tt0) cc_final: 0.8761 (mm-40) REVERT: X 436 LEU cc_start: 0.8177 (mt) cc_final: 0.7880 (mp) REVERT: X 466 LYS cc_start: 0.8507 (tptt) cc_final: 0.8159 (mtmt) REVERT: X 574 LYS cc_start: 0.9060 (OUTLIER) cc_final: 0.8828 (tttt) REVERT: X 588 LEU cc_start: 0.9031 (OUTLIER) cc_final: 0.8798 (tp) REVERT: X 616 LEU cc_start: 0.9029 (OUTLIER) cc_final: 0.8664 (tp) REVERT: X 641 LYS cc_start: 0.8467 (OUTLIER) cc_final: 0.8041 (mmmt) REVERT: Y 429 ARG cc_start: 0.5937 (ttm110) cc_final: 0.5268 (tpp-160) REVERT: Y 434 GLN cc_start: 0.9036 (tt0) cc_final: 0.8761 (mm-40) REVERT: Y 436 LEU cc_start: 0.8191 (mt) cc_final: 0.7891 (mp) REVERT: Y 466 LYS cc_start: 0.8510 (tptt) cc_final: 0.8164 (mtmt) REVERT: Y 574 LYS cc_start: 0.9058 (OUTLIER) cc_final: 0.8820 (tttt) REVERT: Y 588 LEU cc_start: 0.9031 (OUTLIER) cc_final: 0.8798 (tp) REVERT: Y 616 LEU cc_start: 0.9011 (OUTLIER) cc_final: 0.8642 (tp) REVERT: Y 641 LYS cc_start: 0.8424 (OUTLIER) cc_final: 0.8002 (mmmt) REVERT: Z 434 GLN cc_start: 0.8975 (tt0) cc_final: 0.8584 (mm-40) REVERT: Z 466 LYS cc_start: 0.8630 (tptt) cc_final: 0.8372 (mtpt) REVERT: Z 499 MET cc_start: 0.5342 (mtt) cc_final: 0.5045 (mmt) REVERT: Z 574 LYS cc_start: 0.9202 (OUTLIER) cc_final: 0.8496 (ttmt) REVERT: Z 639 LEU cc_start: 0.8961 (OUTLIER) cc_final: 0.8450 (mt) REVERT: 1 438 GLN cc_start: 0.7859 (tm-30) cc_final: 0.7636 (tm-30) REVERT: 1 504 ARG cc_start: 0.7978 (ttt180) cc_final: 0.7632 (ttm-80) REVERT: 1 512 SER cc_start: 0.9313 (t) cc_final: 0.9068 (m) REVERT: 1 535 GLU cc_start: 0.8266 (tm-30) cc_final: 0.7970 (tp30) REVERT: 1 588 LEU cc_start: 0.9100 (OUTLIER) cc_final: 0.8867 (tp) REVERT: 1 641 LYS cc_start: 0.8187 (mmtt) cc_final: 0.7829 (mmmt) REVERT: 2 499 MET cc_start: 0.5497 (mtt) cc_final: 0.5146 (mmt) REVERT: 2 574 LYS cc_start: 0.9076 (OUTLIER) cc_final: 0.8836 (ttmt) REVERT: 2 641 LYS cc_start: 0.8594 (mttm) cc_final: 0.8186 (mmmt) REVERT: 3 429 ARG cc_start: 0.5863 (ttm110) cc_final: 0.5527 (tpp-160) REVERT: 3 434 GLN cc_start: 0.8933 (tt0) cc_final: 0.8671 (mm-40) REVERT: 3 468 LEU cc_start: 0.7676 (OUTLIER) cc_final: 0.7123 (mt) REVERT: 3 499 MET cc_start: 0.5799 (mtt) cc_final: 0.5274 (mmt) REVERT: 3 574 LYS cc_start: 0.9038 (OUTLIER) cc_final: 0.8752 (tmtt) REVERT: 3 616 LEU cc_start: 0.9049 (OUTLIER) cc_final: 0.8655 (tp) REVERT: 3 637 LYS cc_start: 0.9105 (mtpt) cc_final: 0.8891 (mttm) REVERT: 3 641 LYS cc_start: 0.8289 (OUTLIER) cc_final: 0.7946 (mmmt) REVERT: 4 499 MET cc_start: 0.5500 (mtt) cc_final: 0.5150 (mmt) REVERT: 4 574 LYS cc_start: 0.9076 (OUTLIER) cc_final: 0.8845 (ttmt) REVERT: 4 611 MET cc_start: 0.9502 (mmp) cc_final: 0.9175 (mmm) REVERT: 4 639 LEU cc_start: 0.8989 (OUTLIER) cc_final: 0.8788 (mp) REVERT: 5 429 ARG cc_start: 0.5864 (ttm110) cc_final: 0.5527 (tpp-160) REVERT: 5 434 GLN cc_start: 0.8934 (tt0) cc_final: 0.8671 (mm-40) REVERT: 5 499 MET cc_start: 0.5800 (mtt) cc_final: 0.5275 (mmt) REVERT: 5 574 LYS cc_start: 0.9039 (OUTLIER) cc_final: 0.8754 (tmtt) REVERT: 5 616 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8656 (tp) REVERT: 5 637 LYS cc_start: 0.9106 (mtpt) cc_final: 0.8891 (mttm) REVERT: 5 641 LYS cc_start: 0.8285 (OUTLIER) cc_final: 0.7928 (mmmt) REVERT: 6 429 ARG cc_start: 0.5939 (ttm110) cc_final: 0.5270 (tpp-160) REVERT: 6 434 GLN cc_start: 0.9037 (tt0) cc_final: 0.8762 (mm-40) REVERT: 6 436 LEU cc_start: 0.8176 (mt) cc_final: 0.7887 (mp) REVERT: 6 466 LYS cc_start: 0.8510 (tptt) cc_final: 0.8163 (mtmt) REVERT: 6 574 LYS cc_start: 0.9052 (OUTLIER) cc_final: 0.8812 (tttt) REVERT: 6 588 LEU cc_start: 0.9031 (OUTLIER) cc_final: 0.8799 (tp) REVERT: 6 616 LEU cc_start: 0.9013 (OUTLIER) cc_final: 0.8642 (tp) REVERT: 6 641 LYS cc_start: 0.8425 (OUTLIER) cc_final: 0.8003 (mmmt) REVERT: 7 434 GLN cc_start: 0.8974 (tt0) cc_final: 0.8589 (mm-40) REVERT: 7 466 LYS cc_start: 0.8628 (tptt) cc_final: 0.8372 (mtpt) REVERT: 7 499 MET cc_start: 0.5344 (mtt) cc_final: 0.5048 (mmt) REVERT: 7 574 LYS cc_start: 0.9199 (OUTLIER) cc_final: 0.8495 (ttmt) REVERT: 7 639 LEU cc_start: 0.8942 (OUTLIER) cc_final: 0.8434 (mt) REVERT: 8 438 GLN cc_start: 0.7859 (tm-30) cc_final: 0.7637 (tm-30) REVERT: 8 504 ARG cc_start: 0.7980 (ttt180) cc_final: 0.7633 (ttm-80) REVERT: 8 512 SER cc_start: 0.9313 (t) cc_final: 0.9068 (m) REVERT: 8 535 GLU cc_start: 0.8265 (tm-30) cc_final: 0.7968 (tp30) REVERT: 8 588 LEU cc_start: 0.9100 (OUTLIER) cc_final: 0.8867 (tp) REVERT: 8 641 LYS cc_start: 0.8186 (mmtt) cc_final: 0.7828 (mmmt) REVERT: 9 438 GLN cc_start: 0.7861 (tm-30) cc_final: 0.7639 (tm-30) REVERT: 9 504 ARG cc_start: 0.7979 (ttt180) cc_final: 0.7632 (ttm-80) REVERT: 9 512 SER cc_start: 0.9311 (t) cc_final: 0.9067 (m) REVERT: 9 535 GLU cc_start: 0.8268 (tm-30) cc_final: 0.7973 (tp30) REVERT: 9 588 LEU cc_start: 0.9101 (OUTLIER) cc_final: 0.8867 (tp) REVERT: 9 641 LYS cc_start: 0.8187 (mmtt) cc_final: 0.7830 (mmmt) REVERT: a 499 MET cc_start: 0.5503 (mtt) cc_final: 0.5152 (mmt) REVERT: a 574 LYS cc_start: 0.9073 (OUTLIER) cc_final: 0.8834 (ttmt) REVERT: a 611 MET cc_start: 0.9502 (mmp) cc_final: 0.9174 (mmm) REVERT: a 639 LEU cc_start: 0.8989 (OUTLIER) cc_final: 0.8787 (mp) REVERT: b 429 ARG cc_start: 0.5854 (ttm110) cc_final: 0.5490 (tpp-160) REVERT: b 499 MET cc_start: 0.5800 (mtt) cc_final: 0.5274 (mmt) REVERT: b 574 LYS cc_start: 0.9045 (OUTLIER) cc_final: 0.8756 (tmtt) REVERT: b 616 LEU cc_start: 0.9047 (OUTLIER) cc_final: 0.8658 (tp) REVERT: b 637 LYS cc_start: 0.9106 (mtpt) cc_final: 0.8896 (mttm) REVERT: b 641 LYS cc_start: 0.8306 (OUTLIER) cc_final: 0.7963 (mmmt) REVERT: c 429 ARG cc_start: 0.5938 (ttm110) cc_final: 0.5271 (tpp-160) REVERT: c 434 GLN cc_start: 0.9037 (tt0) cc_final: 0.8763 (mm-40) REVERT: c 436 LEU cc_start: 0.8187 (mt) cc_final: 0.7889 (mp) REVERT: c 466 LYS cc_start: 0.8510 (tptt) cc_final: 0.8163 (mtmt) REVERT: c 574 LYS cc_start: 0.9061 (OUTLIER) cc_final: 0.8826 (tttt) REVERT: c 588 LEU cc_start: 0.9031 (OUTLIER) cc_final: 0.8799 (tp) REVERT: c 616 LEU cc_start: 0.9013 (OUTLIER) cc_final: 0.8644 (tp) REVERT: c 641 LYS cc_start: 0.8425 (OUTLIER) cc_final: 0.8003 (mmmt) REVERT: d 434 GLN cc_start: 0.8976 (tt0) cc_final: 0.8585 (mm-40) REVERT: d 466 LYS cc_start: 0.8629 (tptt) cc_final: 0.8372 (mtpt) REVERT: d 499 MET cc_start: 0.5417 (mtt) cc_final: 0.5136 (mmt) REVERT: d 574 LYS cc_start: 0.9199 (OUTLIER) cc_final: 0.8494 (ttmt) REVERT: d 639 LEU cc_start: 0.8947 (OUTLIER) cc_final: 0.8441 (mt) REVERT: e 434 GLN cc_start: 0.8976 (tt0) cc_final: 0.8585 (mm-40) REVERT: e 466 LYS cc_start: 0.8628 (tptt) cc_final: 0.8372 (mtpt) REVERT: e 499 MET cc_start: 0.5342 (mtt) cc_final: 0.5046 (mmt) REVERT: e 574 LYS cc_start: 0.9199 (OUTLIER) cc_final: 0.8494 (ttmt) REVERT: e 639 LEU cc_start: 0.8947 (OUTLIER) cc_final: 0.8440 (mt) REVERT: f 438 GLN cc_start: 0.7860 (tm-30) cc_final: 0.7638 (tm-30) REVERT: f 468 LEU cc_start: 0.7897 (OUTLIER) cc_final: 0.7697 (mp) REVERT: f 504 ARG cc_start: 0.7979 (ttt180) cc_final: 0.7632 (ttm-80) REVERT: f 512 SER cc_start: 0.9311 (t) cc_final: 0.9067 (m) REVERT: f 535 GLU cc_start: 0.8268 (tm-30) cc_final: 0.7973 (tp30) REVERT: f 588 LEU cc_start: 0.9100 (OUTLIER) cc_final: 0.8866 (tp) REVERT: f 641 LYS cc_start: 0.8188 (mmtt) cc_final: 0.7830 (mmmt) REVERT: g 499 MET cc_start: 0.5466 (mtt) cc_final: 0.5150 (mmt) REVERT: g 574 LYS cc_start: 0.9074 (OUTLIER) cc_final: 0.8836 (ttmt) REVERT: g 611 MET cc_start: 0.9504 (mmp) cc_final: 0.9176 (mmm) REVERT: g 641 LYS cc_start: 0.8591 (mttm) cc_final: 0.8186 (mmmt) REVERT: h 429 ARG cc_start: 0.5863 (ttm110) cc_final: 0.5528 (tpp-160) REVERT: h 434 GLN cc_start: 0.8935 (tt0) cc_final: 0.8672 (mm-40) REVERT: h 499 MET cc_start: 0.5800 (mtt) cc_final: 0.5274 (mmt) REVERT: h 574 LYS cc_start: 0.9042 (OUTLIER) cc_final: 0.8755 (tmtt) REVERT: h 616 LEU cc_start: 0.9047 (OUTLIER) cc_final: 0.8658 (tp) REVERT: h 637 LYS cc_start: 0.9106 (mtpt) cc_final: 0.8896 (mttm) REVERT: h 641 LYS cc_start: 0.8306 (OUTLIER) cc_final: 0.7964 (mmmt) REVERT: i 429 ARG cc_start: 0.5938 (ttm110) cc_final: 0.5271 (tpp-160) REVERT: i 434 GLN cc_start: 0.9037 (tt0) cc_final: 0.8763 (mm-40) REVERT: i 436 LEU cc_start: 0.8187 (mt) cc_final: 0.7889 (mp) REVERT: i 466 LYS cc_start: 0.8510 (tptt) cc_final: 0.8164 (mtmt) REVERT: i 574 LYS cc_start: 0.9060 (OUTLIER) cc_final: 0.8826 (tttt) REVERT: i 588 LEU cc_start: 0.9031 (OUTLIER) cc_final: 0.8799 (tp) REVERT: i 616 LEU cc_start: 0.9013 (OUTLIER) cc_final: 0.8644 (tp) REVERT: i 641 LYS cc_start: 0.8425 (OUTLIER) cc_final: 0.8003 (mmmt) REVERT: j 429 ARG cc_start: 0.5941 (ttm110) cc_final: 0.5272 (tpp-160) REVERT: j 434 GLN cc_start: 0.9037 (tt0) cc_final: 0.8761 (mm-40) REVERT: j 436 LEU cc_start: 0.8179 (mt) cc_final: 0.7882 (mp) REVERT: j 466 LYS cc_start: 0.8507 (tptt) cc_final: 0.8159 (mtmt) REVERT: j 588 LEU cc_start: 0.9032 (OUTLIER) cc_final: 0.8800 (tp) REVERT: j 616 LEU cc_start: 0.9013 (OUTLIER) cc_final: 0.8643 (tp) REVERT: j 641 LYS cc_start: 0.8425 (OUTLIER) cc_final: 0.8002 (mmmt) REVERT: k 434 GLN cc_start: 0.8976 (tt0) cc_final: 0.8578 (mm-40) REVERT: k 466 LYS cc_start: 0.8590 (tptt) cc_final: 0.8334 (mtpt) REVERT: k 499 MET cc_start: 0.5345 (mtt) cc_final: 0.5048 (mmt) REVERT: k 574 LYS cc_start: 0.9199 (OUTLIER) cc_final: 0.8496 (ttmt) REVERT: k 639 LEU cc_start: 0.8949 (OUTLIER) cc_final: 0.8445 (mt) REVERT: l 438 GLN cc_start: 0.7862 (tm-30) cc_final: 0.7639 (tm-30) REVERT: l 504 ARG cc_start: 0.7979 (ttt180) cc_final: 0.7632 (ttm-80) REVERT: l 512 SER cc_start: 0.9312 (t) cc_final: 0.9067 (m) REVERT: l 535 GLU cc_start: 0.8267 (tm-30) cc_final: 0.7971 (tp30) REVERT: l 588 LEU cc_start: 0.9101 (OUTLIER) cc_final: 0.8867 (tp) REVERT: l 641 LYS cc_start: 0.8188 (mmtt) cc_final: 0.7831 (mmmt) REVERT: m 499 MET cc_start: 0.5466 (mtt) cc_final: 0.5150 (mmt) REVERT: m 574 LYS cc_start: 0.9074 (OUTLIER) cc_final: 0.8836 (ttmt) REVERT: m 611 MET cc_start: 0.9504 (mmp) cc_final: 0.9173 (mmm) REVERT: m 639 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8776 (mp) REVERT: m 641 LYS cc_start: 0.8590 (mttm) cc_final: 0.8185 (mmmt) REVERT: n 429 ARG cc_start: 0.5867 (ttm110) cc_final: 0.5530 (tpp-160) REVERT: n 434 GLN cc_start: 0.8934 (tt0) cc_final: 0.8672 (mm-40) REVERT: n 499 MET cc_start: 0.5805 (mtt) cc_final: 0.5278 (mmt) REVERT: n 574 LYS cc_start: 0.9039 (OUTLIER) cc_final: 0.8754 (tmtt) REVERT: n 616 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8658 (tp) REVERT: n 637 LYS cc_start: 0.9107 (mtpt) cc_final: 0.8893 (mttm) REVERT: n 641 LYS cc_start: 0.8310 (OUTLIER) cc_final: 0.7943 (mmmt) REVERT: o 499 MET cc_start: 0.5504 (mtt) cc_final: 0.5152 (mmt) REVERT: o 574 LYS cc_start: 0.9073 (OUTLIER) cc_final: 0.8835 (ttmt) REVERT: o 611 MET cc_start: 0.9497 (mmp) cc_final: 0.9173 (mmm) REVERT: o 639 LEU cc_start: 0.8989 (OUTLIER) cc_final: 0.8787 (mp) REVERT: p 429 ARG cc_start: 0.5797 (ttm110) cc_final: 0.5461 (tpp-160) REVERT: p 434 GLN cc_start: 0.8931 (tt0) cc_final: 0.8661 (mm-40) REVERT: p 499 MET cc_start: 0.5800 (mtt) cc_final: 0.5274 (mmt) REVERT: p 574 LYS cc_start: 0.9045 (OUTLIER) cc_final: 0.8758 (tmtt) REVERT: p 616 LEU cc_start: 0.9047 (OUTLIER) cc_final: 0.8659 (tp) REVERT: p 637 LYS cc_start: 0.9106 (mtpt) cc_final: 0.8896 (mttm) REVERT: p 641 LYS cc_start: 0.8307 (OUTLIER) cc_final: 0.7964 (mmmt) REVERT: q 429 ARG cc_start: 0.5939 (ttm110) cc_final: 0.5271 (tpp-160) REVERT: q 434 GLN cc_start: 0.9037 (tt0) cc_final: 0.8763 (mm-40) REVERT: q 436 LEU cc_start: 0.8189 (mt) cc_final: 0.7890 (mp) REVERT: q 466 LYS cc_start: 0.8510 (tptt) cc_final: 0.8163 (mtmt) REVERT: q 574 LYS cc_start: 0.9060 (OUTLIER) cc_final: 0.8827 (tttt) REVERT: q 588 LEU cc_start: 0.9032 (OUTLIER) cc_final: 0.8800 (tp) REVERT: q 616 LEU cc_start: 0.9014 (OUTLIER) cc_final: 0.8644 (tp) REVERT: q 641 LYS cc_start: 0.8425 (OUTLIER) cc_final: 0.8003 (mmmt) REVERT: r 434 GLN cc_start: 0.8978 (tt0) cc_final: 0.8580 (mm-40) REVERT: r 466 LYS cc_start: 0.8628 (tptt) cc_final: 0.8371 (mtpt) REVERT: r 499 MET cc_start: 0.5284 (mtt) cc_final: 0.4993 (mmt) REVERT: r 574 LYS cc_start: 0.9199 (OUTLIER) cc_final: 0.8495 (ttmt) REVERT: r 639 LEU cc_start: 0.8943 (OUTLIER) cc_final: 0.8433 (mt) REVERT: s 438 GLN cc_start: 0.7860 (tm-30) cc_final: 0.7639 (tm-30) REVERT: s 468 LEU cc_start: 0.7899 (OUTLIER) cc_final: 0.7699 (mp) REVERT: s 504 ARG cc_start: 0.7978 (ttt180) cc_final: 0.7632 (ttm-80) REVERT: s 512 SER cc_start: 0.9311 (t) cc_final: 0.9067 (m) REVERT: s 535 GLU cc_start: 0.8268 (tm-30) cc_final: 0.7973 (tp30) REVERT: s 588 LEU cc_start: 0.9101 (OUTLIER) cc_final: 0.8867 (tp) REVERT: s 641 LYS cc_start: 0.8188 (mmtt) cc_final: 0.7830 (mmmt) REVERT: t 438 GLN cc_start: 0.7862 (tm-30) cc_final: 0.7639 (tm-30) REVERT: t 468 LEU cc_start: 0.7896 (OUTLIER) cc_final: 0.7696 (mp) REVERT: t 504 ARG cc_start: 0.7979 (ttt180) cc_final: 0.7632 (ttm-80) REVERT: t 512 SER cc_start: 0.9312 (t) cc_final: 0.9067 (m) REVERT: t 535 GLU cc_start: 0.8268 (tm-30) cc_final: 0.7971 (tp30) REVERT: t 588 LEU cc_start: 0.9101 (OUTLIER) cc_final: 0.8867 (tp) REVERT: t 641 LYS cc_start: 0.8188 (mmtt) cc_final: 0.7831 (mmmt) REVERT: u 499 MET cc_start: 0.5465 (mtt) cc_final: 0.5150 (mmt) REVERT: u 574 LYS cc_start: 0.9074 (OUTLIER) cc_final: 0.8836 (ttmt) REVERT: u 611 MET cc_start: 0.9504 (mmp) cc_final: 0.9175 (mmm) REVERT: u 639 LEU cc_start: 0.8975 (OUTLIER) cc_final: 0.8775 (mp) REVERT: u 641 LYS cc_start: 0.8590 (mttm) cc_final: 0.8185 (mmmt) REVERT: v 429 ARG cc_start: 0.5869 (ttm110) cc_final: 0.5531 (tpp-160) REVERT: v 434 GLN cc_start: 0.8934 (tt0) cc_final: 0.8672 (mm-40) REVERT: v 499 MET cc_start: 0.5804 (mtt) cc_final: 0.5277 (mmt) REVERT: v 574 LYS cc_start: 0.9039 (OUTLIER) cc_final: 0.8754 (tmtt) REVERT: v 616 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8658 (tp) REVERT: v 637 LYS cc_start: 0.9107 (mtpt) cc_final: 0.8893 (mttm) REVERT: v 641 LYS cc_start: 0.8309 (OUTLIER) cc_final: 0.7942 (mmmt) REVERT: w 429 ARG cc_start: 0.5942 (ttm110) cc_final: 0.5273 (tpp-160) REVERT: w 434 GLN cc_start: 0.9036 (tt0) cc_final: 0.8761 (mm-40) REVERT: w 436 LEU cc_start: 0.8178 (mt) cc_final: 0.7881 (mp) REVERT: w 466 LYS cc_start: 0.8507 (tptt) cc_final: 0.8159 (mtmt) REVERT: w 588 LEU cc_start: 0.9032 (OUTLIER) cc_final: 0.8800 (tp) REVERT: w 616 LEU cc_start: 0.9013 (OUTLIER) cc_final: 0.8643 (tp) REVERT: w 641 LYS cc_start: 0.8424 (OUTLIER) cc_final: 0.8002 (mmmt) REVERT: x 434 GLN cc_start: 0.8976 (tt0) cc_final: 0.8578 (mm-40) REVERT: x 466 LYS cc_start: 0.8590 (tptt) cc_final: 0.8335 (mtpt) REVERT: x 499 MET cc_start: 0.5344 (mtt) cc_final: 0.5048 (mmt) REVERT: x 574 LYS cc_start: 0.9199 (OUTLIER) cc_final: 0.8496 (ttmt) REVERT: x 639 LEU cc_start: 0.8950 (OUTLIER) cc_final: 0.8445 (mt) outliers start: 856 outliers final: 510 residues processed: 2682 average time/residue: 0.9016 time to fit residues: 4099.1461 Evaluate side-chains 2689 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 656 poor density : 2033 time to evaluate : 8.534 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 419 VAL Chi-restraints excluded: chain 0 residue 423 ILE Chi-restraints excluded: chain 0 residue 429 ARG Chi-restraints excluded: chain 0 residue 506 ASN Chi-restraints excluded: chain 0 residue 536 THR Chi-restraints excluded: chain 0 residue 566 SER Chi-restraints excluded: chain 0 residue 574 LYS Chi-restraints excluded: chain 0 residue 580 ILE Chi-restraints excluded: chain 0 residue 588 LEU Chi-restraints excluded: chain 0 residue 639 LEU Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 508 VAL Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 536 THR Chi-restraints excluded: chain A residue 556 HIS Chi-restraints excluded: chain A residue 566 SER Chi-restraints excluded: chain A residue 588 LEU Chi-restraints excluded: chain A residue 610 SER Chi-restraints excluded: chain B residue 419 VAL Chi-restraints excluded: chain B residue 462 LYS Chi-restraints excluded: chain B residue 467 ILE Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 536 THR Chi-restraints excluded: chain B residue 557 GLU Chi-restraints excluded: chain B residue 566 SER Chi-restraints excluded: chain B residue 574 LYS Chi-restraints excluded: chain B residue 615 THR Chi-restraints excluded: chain B residue 639 LEU Chi-restraints excluded: chain C residue 419 VAL Chi-restraints excluded: chain C residue 423 ILE Chi-restraints excluded: chain C residue 441 GLN Chi-restraints excluded: chain C residue 502 VAL Chi-restraints excluded: chain C residue 534 VAL Chi-restraints excluded: chain C residue 536 THR Chi-restraints excluded: chain C residue 541 VAL Chi-restraints excluded: chain C residue 557 GLU Chi-restraints excluded: chain C residue 566 SER Chi-restraints excluded: chain C residue 574 LYS Chi-restraints excluded: chain C residue 580 ILE Chi-restraints excluded: chain C residue 616 LEU Chi-restraints excluded: chain C residue 618 CYS Chi-restraints excluded: chain C residue 639 LEU Chi-restraints excluded: chain C residue 641 LYS Chi-restraints excluded: chain D residue 419 VAL Chi-restraints excluded: chain D residue 423 ILE Chi-restraints excluded: chain D residue 534 VAL Chi-restraints excluded: chain D residue 536 THR Chi-restraints excluded: chain D residue 542 VAL Chi-restraints excluded: chain D residue 546 THR Chi-restraints excluded: chain D residue 566 SER Chi-restraints excluded: chain D residue 574 LYS Chi-restraints excluded: chain D residue 580 ILE Chi-restraints excluded: chain D residue 588 LEU Chi-restraints excluded: chain D residue 616 LEU Chi-restraints excluded: chain D residue 641 LYS Chi-restraints excluded: chain E residue 419 VAL Chi-restraints excluded: chain E residue 423 ILE Chi-restraints excluded: chain E residue 534 VAL Chi-restraints excluded: chain E residue 536 THR Chi-restraints excluded: chain E residue 542 VAL Chi-restraints excluded: chain E residue 546 THR Chi-restraints excluded: chain E residue 566 SER Chi-restraints excluded: chain E residue 574 LYS Chi-restraints excluded: chain E residue 580 ILE Chi-restraints excluded: chain E residue 588 LEU Chi-restraints excluded: chain E residue 616 LEU Chi-restraints excluded: chain E residue 641 LYS Chi-restraints excluded: chain F residue 419 VAL Chi-restraints excluded: chain F residue 423 ILE Chi-restraints excluded: chain F residue 429 ARG Chi-restraints excluded: chain F residue 506 ASN Chi-restraints excluded: chain F residue 536 THR Chi-restraints excluded: chain F residue 566 SER Chi-restraints excluded: chain F residue 574 LYS Chi-restraints excluded: chain F residue 580 ILE Chi-restraints excluded: chain F residue 588 LEU Chi-restraints excluded: chain F residue 639 LEU Chi-restraints excluded: chain G residue 419 VAL Chi-restraints excluded: chain G residue 508 VAL Chi-restraints excluded: chain G residue 534 VAL Chi-restraints excluded: chain G residue 536 THR Chi-restraints excluded: chain G residue 556 HIS Chi-restraints excluded: chain G residue 566 SER Chi-restraints excluded: chain G residue 588 LEU Chi-restraints excluded: chain G residue 610 SER Chi-restraints excluded: chain H residue 419 VAL Chi-restraints excluded: chain H residue 462 LYS Chi-restraints excluded: chain H residue 467 ILE Chi-restraints excluded: chain H residue 534 VAL Chi-restraints excluded: chain H residue 536 THR Chi-restraints excluded: chain H residue 557 GLU Chi-restraints excluded: chain H residue 566 SER Chi-restraints excluded: chain H residue 574 LYS Chi-restraints excluded: chain H residue 615 THR Chi-restraints excluded: chain H residue 639 LEU Chi-restraints excluded: chain I residue 419 VAL Chi-restraints excluded: chain I residue 423 ILE Chi-restraints excluded: chain I residue 441 GLN Chi-restraints excluded: chain I residue 502 VAL Chi-restraints excluded: chain I residue 534 VAL Chi-restraints excluded: chain I residue 536 THR Chi-restraints excluded: chain I residue 541 VAL Chi-restraints excluded: chain I residue 557 GLU Chi-restraints excluded: chain I residue 566 SER Chi-restraints excluded: chain I residue 574 LYS Chi-restraints excluded: chain I residue 580 ILE Chi-restraints excluded: chain I residue 616 LEU Chi-restraints excluded: chain I residue 618 CYS Chi-restraints excluded: chain I residue 639 LEU Chi-restraints excluded: chain I residue 641 LYS Chi-restraints excluded: chain J residue 419 VAL Chi-restraints excluded: chain J residue 462 LYS Chi-restraints excluded: chain J residue 467 ILE Chi-restraints excluded: chain J residue 534 VAL Chi-restraints excluded: chain J residue 536 THR Chi-restraints excluded: chain J residue 557 GLU Chi-restraints excluded: chain J residue 566 SER Chi-restraints excluded: chain J residue 574 LYS Chi-restraints excluded: chain J residue 615 THR Chi-restraints excluded: chain J residue 639 LEU Chi-restraints excluded: chain K residue 419 VAL Chi-restraints excluded: chain K residue 423 ILE Chi-restraints excluded: chain K residue 441 GLN Chi-restraints excluded: chain K residue 468 LEU Chi-restraints excluded: chain K residue 502 VAL Chi-restraints excluded: chain K residue 534 VAL Chi-restraints excluded: chain K residue 536 THR Chi-restraints excluded: chain K residue 541 VAL Chi-restraints excluded: chain K residue 557 GLU Chi-restraints excluded: chain K residue 566 SER Chi-restraints excluded: chain K residue 574 LYS Chi-restraints excluded: chain K residue 580 ILE Chi-restraints excluded: chain K residue 616 LEU Chi-restraints excluded: chain K residue 618 CYS Chi-restraints excluded: chain K residue 639 LEU Chi-restraints excluded: chain K residue 641 LYS Chi-restraints excluded: chain L residue 419 VAL Chi-restraints excluded: chain L residue 423 ILE Chi-restraints excluded: chain L residue 534 VAL Chi-restraints excluded: chain L residue 536 THR Chi-restraints excluded: chain L residue 542 VAL Chi-restraints excluded: chain L residue 546 THR Chi-restraints excluded: chain L residue 566 SER Chi-restraints excluded: chain L residue 574 LYS Chi-restraints excluded: chain L residue 580 ILE Chi-restraints excluded: chain L residue 588 LEU Chi-restraints excluded: chain L residue 616 LEU Chi-restraints excluded: chain L residue 641 LYS Chi-restraints excluded: chain M residue 419 VAL Chi-restraints excluded: chain M residue 423 ILE Chi-restraints excluded: chain M residue 429 ARG Chi-restraints excluded: chain M residue 506 ASN Chi-restraints excluded: chain M residue 536 THR Chi-restraints excluded: chain M residue 566 SER Chi-restraints excluded: chain M residue 574 LYS Chi-restraints excluded: chain M residue 580 ILE Chi-restraints excluded: chain M residue 588 LEU Chi-restraints excluded: chain M residue 639 LEU Chi-restraints excluded: chain N residue 419 VAL Chi-restraints excluded: chain N residue 534 VAL Chi-restraints excluded: chain N residue 536 THR Chi-restraints excluded: chain N residue 556 HIS Chi-restraints excluded: chain N residue 566 SER Chi-restraints excluded: chain N residue 588 LEU Chi-restraints excluded: chain N residue 610 SER Chi-restraints excluded: chain O residue 419 VAL Chi-restraints excluded: chain O residue 534 VAL Chi-restraints excluded: chain O residue 536 THR Chi-restraints excluded: chain O residue 556 HIS Chi-restraints excluded: chain O residue 566 SER Chi-restraints excluded: chain O residue 588 LEU Chi-restraints excluded: chain O residue 610 SER Chi-restraints excluded: chain P residue 419 VAL Chi-restraints excluded: chain P residue 462 LYS Chi-restraints excluded: chain P residue 467 ILE Chi-restraints excluded: chain P residue 534 VAL Chi-restraints excluded: chain P residue 536 THR Chi-restraints excluded: chain P residue 557 GLU Chi-restraints excluded: chain P residue 566 SER Chi-restraints excluded: chain P residue 574 LYS Chi-restraints excluded: chain P residue 615 THR Chi-restraints excluded: chain P residue 639 LEU Chi-restraints excluded: chain Q residue 419 VAL Chi-restraints excluded: chain Q residue 423 ILE Chi-restraints excluded: chain Q residue 441 GLN Chi-restraints excluded: chain Q residue 468 LEU Chi-restraints excluded: chain Q residue 502 VAL Chi-restraints excluded: chain Q residue 534 VAL Chi-restraints excluded: chain Q residue 536 THR Chi-restraints excluded: chain Q residue 541 VAL Chi-restraints excluded: chain Q residue 557 GLU Chi-restraints excluded: chain Q residue 566 SER Chi-restraints excluded: chain Q residue 574 LYS Chi-restraints excluded: chain Q residue 580 ILE Chi-restraints excluded: chain Q residue 616 LEU Chi-restraints excluded: chain Q residue 618 CYS Chi-restraints excluded: chain Q residue 639 LEU Chi-restraints excluded: chain Q residue 641 LYS Chi-restraints excluded: chain R residue 419 VAL Chi-restraints excluded: chain R residue 423 ILE Chi-restraints excluded: chain R residue 534 VAL Chi-restraints excluded: chain R residue 536 THR Chi-restraints excluded: chain R residue 542 VAL Chi-restraints excluded: chain R residue 546 THR Chi-restraints excluded: chain R residue 566 SER Chi-restraints excluded: chain R residue 574 LYS Chi-restraints excluded: chain R residue 580 ILE Chi-restraints excluded: chain R residue 588 LEU Chi-restraints excluded: chain R residue 616 LEU Chi-restraints excluded: chain R residue 641 LYS Chi-restraints excluded: chain S residue 419 VAL Chi-restraints excluded: chain S residue 423 ILE Chi-restraints excluded: chain S residue 429 ARG Chi-restraints excluded: chain S residue 506 ASN Chi-restraints excluded: chain S residue 536 THR Chi-restraints excluded: chain S residue 566 SER Chi-restraints excluded: chain S residue 574 LYS Chi-restraints excluded: chain S residue 580 ILE Chi-restraints excluded: chain S residue 588 LEU Chi-restraints excluded: chain S residue 639 LEU Chi-restraints excluded: chain T residue 419 VAL Chi-restraints excluded: chain T residue 423 ILE Chi-restraints excluded: chain T residue 429 ARG Chi-restraints excluded: chain T residue 506 ASN Chi-restraints excluded: chain T residue 536 THR Chi-restraints excluded: chain T residue 566 SER Chi-restraints excluded: chain T residue 574 LYS Chi-restraints excluded: chain T residue 580 ILE Chi-restraints excluded: chain T residue 588 LEU Chi-restraints excluded: chain T residue 639 LEU Chi-restraints excluded: chain U residue 419 VAL Chi-restraints excluded: chain U residue 508 VAL Chi-restraints excluded: chain U residue 534 VAL Chi-restraints excluded: chain U residue 536 THR Chi-restraints excluded: chain U residue 556 HIS Chi-restraints excluded: chain U residue 566 SER Chi-restraints excluded: chain U residue 588 LEU Chi-restraints excluded: chain U residue 610 SER Chi-restraints excluded: chain V residue 419 VAL Chi-restraints excluded: chain V residue 462 LYS Chi-restraints excluded: chain V residue 467 ILE Chi-restraints excluded: chain V residue 534 VAL Chi-restraints excluded: chain V residue 536 THR Chi-restraints excluded: chain V residue 557 GLU Chi-restraints excluded: chain V residue 566 SER Chi-restraints excluded: chain V residue 574 LYS Chi-restraints excluded: chain V residue 615 THR Chi-restraints excluded: chain V residue 639 LEU Chi-restraints excluded: chain W residue 419 VAL Chi-restraints excluded: chain W residue 423 ILE Chi-restraints excluded: chain W residue 441 GLN Chi-restraints excluded: chain W residue 502 VAL Chi-restraints excluded: chain W residue 534 VAL Chi-restraints excluded: chain W residue 536 THR Chi-restraints excluded: chain W residue 541 VAL Chi-restraints excluded: chain W residue 557 GLU Chi-restraints excluded: chain W residue 566 SER Chi-restraints excluded: chain W residue 574 LYS Chi-restraints excluded: chain W residue 580 ILE Chi-restraints excluded: chain W residue 616 LEU Chi-restraints excluded: chain W residue 618 CYS Chi-restraints excluded: chain W residue 639 LEU Chi-restraints excluded: chain W residue 641 LYS Chi-restraints excluded: chain X residue 419 VAL Chi-restraints excluded: chain X residue 423 ILE Chi-restraints excluded: chain X residue 534 VAL Chi-restraints excluded: chain X residue 536 THR Chi-restraints excluded: chain X residue 542 VAL Chi-restraints excluded: chain X residue 546 THR Chi-restraints excluded: chain X residue 566 SER Chi-restraints excluded: chain X residue 574 LYS Chi-restraints excluded: chain X residue 580 ILE Chi-restraints excluded: chain X residue 588 LEU Chi-restraints excluded: chain X residue 616 LEU Chi-restraints excluded: chain X residue 641 LYS Chi-restraints excluded: chain Y residue 419 VAL Chi-restraints excluded: chain Y residue 423 ILE Chi-restraints excluded: chain Y residue 534 VAL Chi-restraints excluded: chain Y residue 536 THR Chi-restraints excluded: chain Y residue 542 VAL Chi-restraints excluded: chain Y residue 546 THR Chi-restraints excluded: chain Y residue 566 SER Chi-restraints excluded: chain Y residue 574 LYS Chi-restraints excluded: chain Y residue 580 ILE Chi-restraints excluded: chain Y residue 588 LEU Chi-restraints excluded: chain Y residue 616 LEU Chi-restraints excluded: chain Y residue 641 LYS Chi-restraints excluded: chain Z residue 419 VAL Chi-restraints excluded: chain Z residue 423 ILE Chi-restraints excluded: chain Z residue 429 ARG Chi-restraints excluded: chain Z residue 506 ASN Chi-restraints excluded: chain Z residue 536 THR Chi-restraints excluded: chain Z residue 566 SER Chi-restraints excluded: chain Z residue 574 LYS Chi-restraints excluded: chain Z residue 580 ILE Chi-restraints excluded: chain Z residue 588 LEU Chi-restraints excluded: chain Z residue 639 LEU Chi-restraints excluded: chain 1 residue 419 VAL Chi-restraints excluded: chain 1 residue 534 VAL Chi-restraints excluded: chain 1 residue 536 THR Chi-restraints excluded: chain 1 residue 556 HIS Chi-restraints excluded: chain 1 residue 566 SER Chi-restraints excluded: chain 1 residue 588 LEU Chi-restraints excluded: chain 1 residue 610 SER Chi-restraints excluded: chain 2 residue 419 VAL Chi-restraints excluded: chain 2 residue 462 LYS Chi-restraints excluded: chain 2 residue 467 ILE Chi-restraints excluded: chain 2 residue 534 VAL Chi-restraints excluded: chain 2 residue 536 THR Chi-restraints excluded: chain 2 residue 557 GLU Chi-restraints excluded: chain 2 residue 566 SER Chi-restraints excluded: chain 2 residue 574 LYS Chi-restraints excluded: chain 2 residue 615 THR Chi-restraints excluded: chain 3 residue 419 VAL Chi-restraints excluded: chain 3 residue 423 ILE Chi-restraints excluded: chain 3 residue 441 GLN Chi-restraints excluded: chain 3 residue 468 LEU Chi-restraints excluded: chain 3 residue 502 VAL Chi-restraints excluded: chain 3 residue 534 VAL Chi-restraints excluded: chain 3 residue 536 THR Chi-restraints excluded: chain 3 residue 541 VAL Chi-restraints excluded: chain 3 residue 557 GLU Chi-restraints excluded: chain 3 residue 566 SER Chi-restraints excluded: chain 3 residue 574 LYS Chi-restraints excluded: chain 3 residue 580 ILE Chi-restraints excluded: chain 3 residue 616 LEU Chi-restraints excluded: chain 3 residue 618 CYS Chi-restraints excluded: chain 3 residue 639 LEU Chi-restraints excluded: chain 3 residue 641 LYS Chi-restraints excluded: chain 4 residue 419 VAL Chi-restraints excluded: chain 4 residue 462 LYS Chi-restraints excluded: chain 4 residue 467 ILE Chi-restraints excluded: chain 4 residue 534 VAL Chi-restraints excluded: chain 4 residue 536 THR Chi-restraints excluded: chain 4 residue 557 GLU Chi-restraints excluded: chain 4 residue 566 SER Chi-restraints excluded: chain 4 residue 574 LYS Chi-restraints excluded: chain 4 residue 615 THR Chi-restraints excluded: chain 4 residue 639 LEU Chi-restraints excluded: chain 5 residue 419 VAL Chi-restraints excluded: chain 5 residue 423 ILE Chi-restraints excluded: chain 5 residue 441 GLN Chi-restraints excluded: chain 5 residue 502 VAL Chi-restraints excluded: chain 5 residue 534 VAL Chi-restraints excluded: chain 5 residue 536 THR Chi-restraints excluded: chain 5 residue 541 VAL Chi-restraints excluded: chain 5 residue 557 GLU Chi-restraints excluded: chain 5 residue 566 SER Chi-restraints excluded: chain 5 residue 574 LYS Chi-restraints excluded: chain 5 residue 580 ILE Chi-restraints excluded: chain 5 residue 616 LEU Chi-restraints excluded: chain 5 residue 618 CYS Chi-restraints excluded: chain 5 residue 639 LEU Chi-restraints excluded: chain 5 residue 641 LYS Chi-restraints excluded: chain 6 residue 419 VAL Chi-restraints excluded: chain 6 residue 423 ILE Chi-restraints excluded: chain 6 residue 534 VAL Chi-restraints excluded: chain 6 residue 536 THR Chi-restraints excluded: chain 6 residue 542 VAL Chi-restraints excluded: chain 6 residue 546 THR Chi-restraints excluded: chain 6 residue 566 SER Chi-restraints excluded: chain 6 residue 574 LYS Chi-restraints excluded: chain 6 residue 580 ILE Chi-restraints excluded: chain 6 residue 588 LEU Chi-restraints excluded: chain 6 residue 616 LEU Chi-restraints excluded: chain 6 residue 641 LYS Chi-restraints excluded: chain 7 residue 419 VAL Chi-restraints excluded: chain 7 residue 423 ILE Chi-restraints excluded: chain 7 residue 429 ARG Chi-restraints excluded: chain 7 residue 506 ASN Chi-restraints excluded: chain 7 residue 536 THR Chi-restraints excluded: chain 7 residue 566 SER Chi-restraints excluded: chain 7 residue 574 LYS Chi-restraints excluded: chain 7 residue 580 ILE Chi-restraints excluded: chain 7 residue 588 LEU Chi-restraints excluded: chain 7 residue 639 LEU Chi-restraints excluded: chain 8 residue 419 VAL Chi-restraints excluded: chain 8 residue 508 VAL Chi-restraints excluded: chain 8 residue 534 VAL Chi-restraints excluded: chain 8 residue 536 THR Chi-restraints excluded: chain 8 residue 556 HIS Chi-restraints excluded: chain 8 residue 566 SER Chi-restraints excluded: chain 8 residue 588 LEU Chi-restraints excluded: chain 8 residue 610 SER Chi-restraints excluded: chain 9 residue 419 VAL Chi-restraints excluded: chain 9 residue 534 VAL Chi-restraints excluded: chain 9 residue 536 THR Chi-restraints excluded: chain 9 residue 556 HIS Chi-restraints excluded: chain 9 residue 566 SER Chi-restraints excluded: chain 9 residue 588 LEU Chi-restraints excluded: chain 9 residue 610 SER Chi-restraints excluded: chain a residue 419 VAL Chi-restraints excluded: chain a residue 462 LYS Chi-restraints excluded: chain a residue 467 ILE Chi-restraints excluded: chain a residue 534 VAL Chi-restraints excluded: chain a residue 536 THR Chi-restraints excluded: chain a residue 557 GLU Chi-restraints excluded: chain a residue 566 SER Chi-restraints excluded: chain a residue 574 LYS Chi-restraints excluded: chain a residue 615 THR Chi-restraints excluded: chain a residue 639 LEU Chi-restraints excluded: chain b residue 419 VAL Chi-restraints excluded: chain b residue 423 ILE Chi-restraints excluded: chain b residue 441 GLN Chi-restraints excluded: chain b residue 502 VAL Chi-restraints excluded: chain b residue 534 VAL Chi-restraints excluded: chain b residue 536 THR Chi-restraints excluded: chain b residue 541 VAL Chi-restraints excluded: chain b residue 557 GLU Chi-restraints excluded: chain b residue 566 SER Chi-restraints excluded: chain b residue 574 LYS Chi-restraints excluded: chain b residue 580 ILE Chi-restraints excluded: chain b residue 616 LEU Chi-restraints excluded: chain b residue 618 CYS Chi-restraints excluded: chain b residue 639 LEU Chi-restraints excluded: chain b residue 641 LYS Chi-restraints excluded: chain c residue 419 VAL Chi-restraints excluded: chain c residue 423 ILE Chi-restraints excluded: chain c residue 534 VAL Chi-restraints excluded: chain c residue 536 THR Chi-restraints excluded: chain c residue 542 VAL Chi-restraints excluded: chain c residue 546 THR Chi-restraints excluded: chain c residue 566 SER Chi-restraints excluded: chain c residue 574 LYS Chi-restraints excluded: chain c residue 580 ILE Chi-restraints excluded: chain c residue 588 LEU Chi-restraints excluded: chain c residue 616 LEU Chi-restraints excluded: chain c residue 641 LYS Chi-restraints excluded: chain d residue 419 VAL Chi-restraints excluded: chain d residue 423 ILE Chi-restraints excluded: chain d residue 429 ARG Chi-restraints excluded: chain d residue 506 ASN Chi-restraints excluded: chain d residue 536 THR Chi-restraints excluded: chain d residue 566 SER Chi-restraints excluded: chain d residue 574 LYS Chi-restraints excluded: chain d residue 580 ILE Chi-restraints excluded: chain d residue 588 LEU Chi-restraints excluded: chain d residue 639 LEU Chi-restraints excluded: chain e residue 419 VAL Chi-restraints excluded: chain e residue 423 ILE Chi-restraints excluded: chain e residue 429 ARG Chi-restraints excluded: chain e residue 506 ASN Chi-restraints excluded: chain e residue 536 THR Chi-restraints excluded: chain e residue 566 SER Chi-restraints excluded: chain e residue 574 LYS Chi-restraints excluded: chain e residue 580 ILE Chi-restraints excluded: chain e residue 588 LEU Chi-restraints excluded: chain e residue 639 LEU Chi-restraints excluded: chain f residue 419 VAL Chi-restraints excluded: chain f residue 468 LEU Chi-restraints excluded: chain f residue 534 VAL Chi-restraints excluded: chain f residue 536 THR Chi-restraints excluded: chain f residue 556 HIS Chi-restraints excluded: chain f residue 566 SER Chi-restraints excluded: chain f residue 588 LEU Chi-restraints excluded: chain f residue 610 SER Chi-restraints excluded: chain g residue 419 VAL Chi-restraints excluded: chain g residue 462 LYS Chi-restraints excluded: chain g residue 467 ILE Chi-restraints excluded: chain g residue 534 VAL Chi-restraints excluded: chain g residue 536 THR Chi-restraints excluded: chain g residue 557 GLU Chi-restraints excluded: chain g residue 566 SER Chi-restraints excluded: chain g residue 574 LYS Chi-restraints excluded: chain g residue 615 THR Chi-restraints excluded: chain h residue 419 VAL Chi-restraints excluded: chain h residue 423 ILE Chi-restraints excluded: chain h residue 441 GLN Chi-restraints excluded: chain h residue 502 VAL Chi-restraints excluded: chain h residue 534 VAL Chi-restraints excluded: chain h residue 536 THR Chi-restraints excluded: chain h residue 541 VAL Chi-restraints excluded: chain h residue 557 GLU Chi-restraints excluded: chain h residue 566 SER Chi-restraints excluded: chain h residue 574 LYS Chi-restraints excluded: chain h residue 580 ILE Chi-restraints excluded: chain h residue 616 LEU Chi-restraints excluded: chain h residue 618 CYS Chi-restraints excluded: chain h residue 639 LEU Chi-restraints excluded: chain h residue 641 LYS Chi-restraints excluded: chain i residue 419 VAL Chi-restraints excluded: chain i residue 423 ILE Chi-restraints excluded: chain i residue 534 VAL Chi-restraints excluded: chain i residue 536 THR Chi-restraints excluded: chain i residue 542 VAL Chi-restraints excluded: chain i residue 546 THR Chi-restraints excluded: chain i residue 566 SER Chi-restraints excluded: chain i residue 574 LYS Chi-restraints excluded: chain i residue 580 ILE Chi-restraints excluded: chain i residue 588 LEU Chi-restraints excluded: chain i residue 616 LEU Chi-restraints excluded: chain i residue 641 LYS Chi-restraints excluded: chain j residue 419 VAL Chi-restraints excluded: chain j residue 423 ILE Chi-restraints excluded: chain j residue 534 VAL Chi-restraints excluded: chain j residue 536 THR Chi-restraints excluded: chain j residue 542 VAL Chi-restraints excluded: chain j residue 546 THR Chi-restraints excluded: chain j residue 566 SER Chi-restraints excluded: chain j residue 580 ILE Chi-restraints excluded: chain j residue 588 LEU Chi-restraints excluded: chain j residue 616 LEU Chi-restraints excluded: chain j residue 641 LYS Chi-restraints excluded: chain k residue 419 VAL Chi-restraints excluded: chain k residue 423 ILE Chi-restraints excluded: chain k residue 429 ARG Chi-restraints excluded: chain k residue 506 ASN Chi-restraints excluded: chain k residue 536 THR Chi-restraints excluded: chain k residue 566 SER Chi-restraints excluded: chain k residue 574 LYS Chi-restraints excluded: chain k residue 580 ILE Chi-restraints excluded: chain k residue 588 LEU Chi-restraints excluded: chain k residue 639 LEU Chi-restraints excluded: chain l residue 419 VAL Chi-restraints excluded: chain l residue 508 VAL Chi-restraints excluded: chain l residue 534 VAL Chi-restraints excluded: chain l residue 536 THR Chi-restraints excluded: chain l residue 556 HIS Chi-restraints excluded: chain l residue 566 SER Chi-restraints excluded: chain l residue 588 LEU Chi-restraints excluded: chain l residue 610 SER Chi-restraints excluded: chain m residue 419 VAL Chi-restraints excluded: chain m residue 462 LYS Chi-restraints excluded: chain m residue 467 ILE Chi-restraints excluded: chain m residue 534 VAL Chi-restraints excluded: chain m residue 536 THR Chi-restraints excluded: chain m residue 557 GLU Chi-restraints excluded: chain m residue 566 SER Chi-restraints excluded: chain m residue 574 LYS Chi-restraints excluded: chain m residue 615 THR Chi-restraints excluded: chain m residue 639 LEU Chi-restraints excluded: chain n residue 419 VAL Chi-restraints excluded: chain n residue 423 ILE Chi-restraints excluded: chain n residue 441 GLN Chi-restraints excluded: chain n residue 502 VAL Chi-restraints excluded: chain n residue 534 VAL Chi-restraints excluded: chain n residue 536 THR Chi-restraints excluded: chain n residue 541 VAL Chi-restraints excluded: chain n residue 557 GLU Chi-restraints excluded: chain n residue 566 SER Chi-restraints excluded: chain n residue 574 LYS Chi-restraints excluded: chain n residue 580 ILE Chi-restraints excluded: chain n residue 616 LEU Chi-restraints excluded: chain n residue 618 CYS Chi-restraints excluded: chain n residue 639 LEU Chi-restraints excluded: chain n residue 641 LYS Chi-restraints excluded: chain o residue 419 VAL Chi-restraints excluded: chain o residue 462 LYS Chi-restraints excluded: chain o residue 467 ILE Chi-restraints excluded: chain o residue 534 VAL Chi-restraints excluded: chain o residue 536 THR Chi-restraints excluded: chain o residue 557 GLU Chi-restraints excluded: chain o residue 566 SER Chi-restraints excluded: chain o residue 574 LYS Chi-restraints excluded: chain o residue 615 THR Chi-restraints excluded: chain o residue 639 LEU Chi-restraints excluded: chain p residue 419 VAL Chi-restraints excluded: chain p residue 423 ILE Chi-restraints excluded: chain p residue 441 GLN Chi-restraints excluded: chain p residue 502 VAL Chi-restraints excluded: chain p residue 534 VAL Chi-restraints excluded: chain p residue 536 THR Chi-restraints excluded: chain p residue 541 VAL Chi-restraints excluded: chain p residue 557 GLU Chi-restraints excluded: chain p residue 566 SER Chi-restraints excluded: chain p residue 574 LYS Chi-restraints excluded: chain p residue 580 ILE Chi-restraints excluded: chain p residue 616 LEU Chi-restraints excluded: chain p residue 618 CYS Chi-restraints excluded: chain p residue 639 LEU Chi-restraints excluded: chain p residue 641 LYS Chi-restraints excluded: chain q residue 419 VAL Chi-restraints excluded: chain q residue 423 ILE Chi-restraints excluded: chain q residue 534 VAL Chi-restraints excluded: chain q residue 536 THR Chi-restraints excluded: chain q residue 542 VAL Chi-restraints excluded: chain q residue 546 THR Chi-restraints excluded: chain q residue 566 SER Chi-restraints excluded: chain q residue 574 LYS Chi-restraints excluded: chain q residue 580 ILE Chi-restraints excluded: chain q residue 588 LEU Chi-restraints excluded: chain q residue 616 LEU Chi-restraints excluded: chain q residue 641 LYS Chi-restraints excluded: chain r residue 419 VAL Chi-restraints excluded: chain r residue 423 ILE Chi-restraints excluded: chain r residue 429 ARG Chi-restraints excluded: chain r residue 506 ASN Chi-restraints excluded: chain r residue 536 THR Chi-restraints excluded: chain r residue 566 SER Chi-restraints excluded: chain r residue 574 LYS Chi-restraints excluded: chain r residue 580 ILE Chi-restraints excluded: chain r residue 588 LEU Chi-restraints excluded: chain r residue 639 LEU Chi-restraints excluded: chain s residue 419 VAL Chi-restraints excluded: chain s residue 468 LEU Chi-restraints excluded: chain s residue 534 VAL Chi-restraints excluded: chain s residue 536 THR Chi-restraints excluded: chain s residue 556 HIS Chi-restraints excluded: chain s residue 566 SER Chi-restraints excluded: chain s residue 588 LEU Chi-restraints excluded: chain s residue 610 SER Chi-restraints excluded: chain t residue 419 VAL Chi-restraints excluded: chain t residue 468 LEU Chi-restraints excluded: chain t residue 508 VAL Chi-restraints excluded: chain t residue 534 VAL Chi-restraints excluded: chain t residue 536 THR Chi-restraints excluded: chain t residue 556 HIS Chi-restraints excluded: chain t residue 566 SER Chi-restraints excluded: chain t residue 588 LEU Chi-restraints excluded: chain t residue 610 SER Chi-restraints excluded: chain u residue 419 VAL Chi-restraints excluded: chain u residue 462 LYS Chi-restraints excluded: chain u residue 467 ILE Chi-restraints excluded: chain u residue 534 VAL Chi-restraints excluded: chain u residue 536 THR Chi-restraints excluded: chain u residue 557 GLU Chi-restraints excluded: chain u residue 566 SER Chi-restraints excluded: chain u residue 574 LYS Chi-restraints excluded: chain u residue 615 THR Chi-restraints excluded: chain u residue 639 LEU Chi-restraints excluded: chain v residue 419 VAL Chi-restraints excluded: chain v residue 423 ILE Chi-restraints excluded: chain v residue 441 GLN Chi-restraints excluded: chain v residue 502 VAL Chi-restraints excluded: chain v residue 534 VAL Chi-restraints excluded: chain v residue 536 THR Chi-restraints excluded: chain v residue 541 VAL Chi-restraints excluded: chain v residue 557 GLU Chi-restraints excluded: chain v residue 566 SER Chi-restraints excluded: chain v residue 574 LYS Chi-restraints excluded: chain v residue 580 ILE Chi-restraints excluded: chain v residue 616 LEU Chi-restraints excluded: chain v residue 618 CYS Chi-restraints excluded: chain v residue 639 LEU Chi-restraints excluded: chain v residue 641 LYS Chi-restraints excluded: chain w residue 419 VAL Chi-restraints excluded: chain w residue 423 ILE Chi-restraints excluded: chain w residue 534 VAL Chi-restraints excluded: chain w residue 536 THR Chi-restraints excluded: chain w residue 542 VAL Chi-restraints excluded: chain w residue 546 THR Chi-restraints excluded: chain w residue 566 SER Chi-restraints excluded: chain w residue 580 ILE Chi-restraints excluded: chain w residue 588 LEU Chi-restraints excluded: chain w residue 616 LEU Chi-restraints excluded: chain w residue 641 LYS Chi-restraints excluded: chain x residue 419 VAL Chi-restraints excluded: chain x residue 423 ILE Chi-restraints excluded: chain x residue 429 ARG Chi-restraints excluded: chain x residue 506 ASN Chi-restraints excluded: chain x residue 536 THR Chi-restraints excluded: chain x residue 566 SER Chi-restraints excluded: chain x residue 574 LYS Chi-restraints excluded: chain x residue 580 ILE Chi-restraints excluded: chain x residue 588 LEU Chi-restraints excluded: chain x residue 639 LEU 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: 6.9990 chunk 727 optimal weight: 3.9990 chunk 932 optimal weight: 9.9990 chunk 722 optimal weight: 7.9990 chunk 1075 optimal weight: 7.9990 chunk 713 optimal weight: 0.0040 chunk 1272 optimal weight: 2.9990 chunk 796 optimal weight: 4.9990 chunk 775 optimal weight: 9.9990 chunk 587 optimal weight: 1.9990 overall best weight: 2.8000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 506 ASN C 528 ASN C 556 HIS D 441 GLN E 441 GLN I 506 ASN I 556 HIS I 567 ASN J 528 ASN K 506 ASN K 528 ASN K 556 HIS K 567 ASN L 441 GLN L 528 ASN P 528 ASN Q 506 ASN Q 528 ASN Q 556 HIS R 441 GLN V 528 ASN W 506 ASN W 528 ASN W 556 HIS W 567 ASN X 441 GLN X 528 ASN Y 441 GLN Z 620 HIS 2 528 ASN 3 506 ASN 3 556 HIS 3 567 ASN 5 506 ASN 5 556 HIS 5 567 ASN 6 441 GLN 6 528 ASN a 528 ASN b 506 ASN b 556 HIS b 567 ASN c 441 GLN h 506 ASN h 556 HIS h 567 ASN i 441 GLN j 441 GLN n 506 ASN n 556 HIS n 567 ASN p 506 ASN p 556 HIS p 567 ASN q 441 GLN v 506 ASN v 556 HIS v 567 ASN w 441 GLN w 528 ASN Total number of N/Q/H flips: 60 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8366 moved from start: 0.4332 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 107340 Z= 0.198 Angle : 0.524 6.714 145500 Z= 0.279 Chirality : 0.045 0.133 17520 Planarity : 0.004 0.038 18480 Dihedral : 6.121 57.239 14568 Min Nonbonded Distance : 2.225 Molprobity Statistics. All-atom Clashscore : 11.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.02 % Favored : 98.98 % Rotamer: Outliers : 5.80 % Allowed : 23.58 % Favored : 70.62 % 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: 1.38 (0.07), residues: 13500 helix: 2.79 (0.07), residues: 5040 sheet: -0.32 (0.09), residues: 2640 loop : -0.12 (0.09), residues: 5820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP 5 498 HIS 0.010 0.001 HIS Q 556 PHE 0.025 0.002 PHE R 420 TYR 0.007 0.002 TYR K 446 ARG 0.003 0.000 ARG N 429 *********************** 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 2741 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 686 poor density : 2055 time to evaluate : 8.530 Fit side-chains REVERT: 0 434 GLN cc_start: 0.8958 (tt0) cc_final: 0.8558 (mm-40) REVERT: 0 466 LYS cc_start: 0.8573 (tptt) cc_final: 0.8290 (mtpt) REVERT: 0 499 MET cc_start: 0.5509 (mtt) cc_final: 0.5223 (mmt) REVERT: 0 574 LYS cc_start: 0.9151 (OUTLIER) cc_final: 0.8873 (tttt) REVERT: 0 639 LEU cc_start: 0.8820 (OUTLIER) cc_final: 0.8343 (mt) REVERT: 0 641 LYS cc_start: 0.7861 (mmmt) cc_final: 0.7574 (mmmt) REVERT: A 466 LYS cc_start: 0.8915 (ttmt) cc_final: 0.8364 (mtpt) REVERT: A 504 ARG cc_start: 0.7940 (ttt180) cc_final: 0.7616 (ttm-80) REVERT: A 523 THR cc_start: 0.8265 (OUTLIER) cc_final: 0.7889 (t) REVERT: A 535 GLU cc_start: 0.8304 (tm-30) cc_final: 0.8085 (tp30) REVERT: A 554 GLN cc_start: 0.7215 (mm-40) cc_final: 0.6150 (tt0) REVERT: A 641 LYS cc_start: 0.8031 (mmtt) cc_final: 0.7705 (mmmt) REVERT: B 499 MET cc_start: 0.5599 (mtt) cc_final: 0.5178 (mmt) REVERT: B 523 THR cc_start: 0.8339 (OUTLIER) cc_final: 0.7884 (t) REVERT: B 611 MET cc_start: 0.9480 (mmp) cc_final: 0.9157 (mmm) REVERT: B 639 LEU cc_start: 0.8798 (OUTLIER) cc_final: 0.8568 (mp) REVERT: B 641 LYS cc_start: 0.8108 (mtpp) cc_final: 0.7846 (mmmt) REVERT: C 429 ARG cc_start: 0.5856 (ttm110) cc_final: 0.5514 (tpp-160) REVERT: C 499 MET cc_start: 0.5859 (mtt) cc_final: 0.5340 (mmt) REVERT: C 574 LYS cc_start: 0.8949 (OUTLIER) cc_final: 0.8681 (tmtt) REVERT: C 616 LEU cc_start: 0.9020 (OUTLIER) cc_final: 0.8693 (tp) REVERT: C 641 LYS cc_start: 0.8207 (OUTLIER) cc_final: 0.7857 (mmmt) REVERT: D 429 ARG cc_start: 0.5910 (ttm110) cc_final: 0.5266 (tpp-160) REVERT: D 434 GLN cc_start: 0.8902 (tt0) cc_final: 0.8646 (mm-40) REVERT: D 436 LEU cc_start: 0.8182 (mt) cc_final: 0.7904 (mp) REVERT: D 466 LYS cc_start: 0.8493 (tptt) cc_final: 0.8142 (mtpt) REVERT: D 523 THR cc_start: 0.8063 (OUTLIER) cc_final: 0.7468 (t) REVERT: D 574 LYS cc_start: 0.8999 (OUTLIER) cc_final: 0.8784 (tttt) REVERT: D 612 MET cc_start: 0.9445 (ttp) cc_final: 0.9148 (ttp) REVERT: D 641 LYS cc_start: 0.8405 (OUTLIER) cc_final: 0.8003 (mmmt) REVERT: E 429 ARG cc_start: 0.5911 (ttm110) cc_final: 0.5268 (tpp-160) REVERT: E 434 GLN cc_start: 0.8903 (tt0) cc_final: 0.8645 (mm-40) REVERT: E 436 LEU cc_start: 0.8183 (mt) cc_final: 0.7904 (mp) REVERT: E 466 LYS cc_start: 0.8513 (tptt) cc_final: 0.8153 (mtpt) REVERT: E 523 THR cc_start: 0.8061 (OUTLIER) cc_final: 0.7460 (t) REVERT: E 574 LYS cc_start: 0.8998 (OUTLIER) cc_final: 0.8778 (tttt) REVERT: E 612 MET cc_start: 0.9444 (ttp) cc_final: 0.9144 (ttp) REVERT: E 641 LYS cc_start: 0.8349 (OUTLIER) cc_final: 0.7927 (mmmt) REVERT: F 434 GLN cc_start: 0.8958 (tt0) cc_final: 0.8558 (mm-40) REVERT: F 466 LYS cc_start: 0.8572 (tptt) cc_final: 0.8290 (mtpt) REVERT: F 499 MET cc_start: 0.5473 (mtt) cc_final: 0.5167 (mmt) REVERT: F 574 LYS cc_start: 0.9151 (OUTLIER) cc_final: 0.8872 (tttt) REVERT: F 639 LEU cc_start: 0.8819 (OUTLIER) cc_final: 0.8343 (mt) REVERT: F 641 LYS cc_start: 0.7861 (mmmt) cc_final: 0.7575 (mmmt) REVERT: G 466 LYS cc_start: 0.8915 (ttmt) cc_final: 0.8364 (mtpt) REVERT: G 504 ARG cc_start: 0.7939 (ttt180) cc_final: 0.7616 (ttm-80) REVERT: G 523 THR cc_start: 0.8266 (OUTLIER) cc_final: 0.7889 (t) REVERT: G 535 GLU cc_start: 0.8304 (tm-30) cc_final: 0.8085 (tp30) REVERT: G 554 GLN cc_start: 0.7214 (mm-40) cc_final: 0.6149 (tt0) REVERT: G 641 LYS cc_start: 0.8031 (mmtt) cc_final: 0.7705 (mmmt) REVERT: H 499 MET cc_start: 0.5600 (mtt) cc_final: 0.5180 (mmt) REVERT: H 523 THR cc_start: 0.8338 (OUTLIER) cc_final: 0.7884 (t) REVERT: H 611 MET cc_start: 0.9480 (mmp) cc_final: 0.9156 (mmm) REVERT: H 639 LEU cc_start: 0.8799 (OUTLIER) cc_final: 0.8567 (mp) REVERT: H 641 LYS cc_start: 0.8109 (mtpp) cc_final: 0.7846 (mmmt) REVERT: I 429 ARG cc_start: 0.5764 (ttm110) cc_final: 0.5463 (tpp-160) REVERT: I 434 GLN cc_start: 0.8963 (tt0) cc_final: 0.8686 (mm-40) REVERT: I 499 MET cc_start: 0.5857 (mtt) cc_final: 0.5342 (mmt) REVERT: I 574 LYS cc_start: 0.8954 (OUTLIER) cc_final: 0.8689 (tmtt) REVERT: I 616 LEU cc_start: 0.9019 (OUTLIER) cc_final: 0.8692 (tp) REVERT: I 641 LYS cc_start: 0.8207 (OUTLIER) cc_final: 0.7858 (mmmt) REVERT: J 499 MET cc_start: 0.5602 (mtt) cc_final: 0.5178 (mmt) REVERT: J 523 THR cc_start: 0.8339 (OUTLIER) cc_final: 0.7884 (t) REVERT: J 639 LEU cc_start: 0.8798 (OUTLIER) cc_final: 0.8570 (mp) REVERT: J 641 LYS cc_start: 0.8119 (mtpp) cc_final: 0.7854 (mmmt) REVERT: K 429 ARG cc_start: 0.5853 (ttm110) cc_final: 0.5511 (tpp-160) REVERT: K 499 MET cc_start: 0.5860 (mtt) cc_final: 0.5343 (mmt) REVERT: K 574 LYS cc_start: 0.8958 (OUTLIER) cc_final: 0.8690 (tmtt) REVERT: K 616 LEU cc_start: 0.9019 (OUTLIER) cc_final: 0.8673 (tp) REVERT: K 641 LYS cc_start: 0.8207 (OUTLIER) cc_final: 0.7858 (mmmt) REVERT: L 429 ARG cc_start: 0.5908 (ttm110) cc_final: 0.5263 (tpp-160) REVERT: L 434 GLN cc_start: 0.8903 (tt0) cc_final: 0.8645 (mm-40) REVERT: L 436 LEU cc_start: 0.8186 (mt) cc_final: 0.7908 (mp) REVERT: L 466 LYS cc_start: 0.8491 (tptt) cc_final: 0.8144 (mtpt) REVERT: L 523 THR cc_start: 0.8062 (OUTLIER) cc_final: 0.7460 (t) REVERT: L 574 LYS cc_start: 0.9000 (OUTLIER) cc_final: 0.8783 (tttt) REVERT: L 612 MET cc_start: 0.9445 (ttp) cc_final: 0.9144 (ttp) REVERT: L 641 LYS cc_start: 0.8406 (OUTLIER) cc_final: 0.8000 (mmmt) REVERT: M 434 GLN cc_start: 0.8956 (tt0) cc_final: 0.8559 (mm-40) REVERT: M 466 LYS cc_start: 0.8573 (tptt) cc_final: 0.8291 (mtpt) REVERT: M 499 MET cc_start: 0.5472 (mtt) cc_final: 0.5164 (mmt) REVERT: M 574 LYS cc_start: 0.9152 (OUTLIER) cc_final: 0.8872 (tttt) REVERT: M 639 LEU cc_start: 0.8823 (OUTLIER) cc_final: 0.8350 (mt) REVERT: M 641 LYS cc_start: 0.7857 (mmmt) cc_final: 0.7572 (mmmt) REVERT: N 466 LYS cc_start: 0.8914 (ttmt) cc_final: 0.8369 (mtpt) REVERT: N 504 ARG cc_start: 0.7940 (ttt180) cc_final: 0.7616 (ttm-80) REVERT: N 523 THR cc_start: 0.8267 (OUTLIER) cc_final: 0.7892 (t) REVERT: N 535 GLU cc_start: 0.8295 (tm-30) cc_final: 0.8080 (tp30) REVERT: N 554 GLN cc_start: 0.7219 (mm-40) cc_final: 0.6156 (tt0) REVERT: N 641 LYS cc_start: 0.8028 (mmtt) cc_final: 0.7706 (mmmt) REVERT: O 504 ARG cc_start: 0.7941 (ttt180) cc_final: 0.7616 (ttm-80) REVERT: O 523 THR cc_start: 0.8266 (OUTLIER) cc_final: 0.7890 (t) REVERT: O 535 GLU cc_start: 0.8305 (tm-30) cc_final: 0.8101 (tp30) REVERT: O 554 GLN cc_start: 0.7217 (mm-40) cc_final: 0.6154 (tt0) REVERT: O 641 LYS cc_start: 0.8033 (mmtt) cc_final: 0.7707 (mmmt) REVERT: P 499 MET cc_start: 0.5603 (mtt) cc_final: 0.5177 (mmt) REVERT: P 523 THR cc_start: 0.8339 (OUTLIER) cc_final: 0.7883 (t) REVERT: P 639 LEU cc_start: 0.8798 (OUTLIER) cc_final: 0.8569 (mp) REVERT: P 641 LYS cc_start: 0.8118 (mtpp) cc_final: 0.7854 (mmmt) REVERT: Q 429 ARG cc_start: 0.5856 (ttm110) cc_final: 0.5512 (tpp-160) REVERT: Q 499 MET cc_start: 0.5862 (mtt) cc_final: 0.5342 (mmt) REVERT: Q 574 LYS cc_start: 0.8949 (OUTLIER) cc_final: 0.8679 (tmtt) REVERT: Q 616 LEU cc_start: 0.9021 (OUTLIER) cc_final: 0.8676 (tp) REVERT: Q 641 LYS cc_start: 0.8208 (OUTLIER) cc_final: 0.7858 (mmmt) REVERT: R 429 ARG cc_start: 0.5907 (ttm110) cc_final: 0.5262 (tpp-160) REVERT: R 434 GLN cc_start: 0.8902 (tt0) cc_final: 0.8646 (mm-40) REVERT: R 436 LEU cc_start: 0.8186 (mt) cc_final: 0.7908 (mp) REVERT: R 466 LYS cc_start: 0.8491 (tptt) cc_final: 0.8143 (mtpt) REVERT: R 523 THR cc_start: 0.8063 (OUTLIER) cc_final: 0.7461 (t) REVERT: R 574 LYS cc_start: 0.8999 (OUTLIER) cc_final: 0.8793 (tttt) REVERT: R 612 MET cc_start: 0.9446 (ttp) cc_final: 0.9144 (ttp) REVERT: R 641 LYS cc_start: 0.8406 (OUTLIER) cc_final: 0.8001 (mmmt) REVERT: S 434 GLN cc_start: 0.8942 (tt0) cc_final: 0.8470 (mm-40) REVERT: S 466 LYS cc_start: 0.8575 (tptt) cc_final: 0.8292 (mtpt) REVERT: S 499 MET cc_start: 0.5469 (mtt) cc_final: 0.5162 (mmt) REVERT: S 574 LYS cc_start: 0.9144 (OUTLIER) cc_final: 0.8867 (tttt) REVERT: S 639 LEU cc_start: 0.8823 (OUTLIER) cc_final: 0.8351 (mt) REVERT: S 641 LYS cc_start: 0.7856 (mmmt) cc_final: 0.7571 (mmmt) REVERT: T 434 GLN cc_start: 0.8973 (tt0) cc_final: 0.8590 (mm-40) REVERT: T 466 LYS cc_start: 0.8573 (tptt) cc_final: 0.8291 (mtpt) REVERT: T 499 MET cc_start: 0.5469 (mtt) cc_final: 0.5165 (mmt) REVERT: T 574 LYS cc_start: 0.9151 (OUTLIER) cc_final: 0.8873 (tttt) REVERT: T 639 LEU cc_start: 0.8829 (OUTLIER) cc_final: 0.8360 (mt) REVERT: T 641 LYS cc_start: 0.7864 (mmmt) cc_final: 0.7577 (mmmt) REVERT: U 466 LYS cc_start: 0.8914 (ttmt) cc_final: 0.8368 (mtpt) REVERT: U 504 ARG cc_start: 0.7939 (ttt180) cc_final: 0.7615 (ttm-80) REVERT: U 523 THR cc_start: 0.8267 (OUTLIER) cc_final: 0.7892 (t) REVERT: U 535 GLU cc_start: 0.8297 (tm-30) cc_final: 0.8083 (tp30) REVERT: U 554 GLN cc_start: 0.7216 (mm-40) cc_final: 0.6151 (tt0) REVERT: U 641 LYS cc_start: 0.8028 (mmtt) cc_final: 0.7706 (mmmt) REVERT: V 499 MET cc_start: 0.5583 (mtt) cc_final: 0.5165 (mmt) REVERT: V 523 THR cc_start: 0.8339 (OUTLIER) cc_final: 0.7884 (t) REVERT: V 611 MET cc_start: 0.9482 (mmp) cc_final: 0.9158 (mmm) REVERT: V 639 LEU cc_start: 0.8817 (OUTLIER) cc_final: 0.8553 (mp) REVERT: V 641 LYS cc_start: 0.8484 (mttm) cc_final: 0.8086 (mmmt) REVERT: W 429 ARG cc_start: 0.5855 (ttm110) cc_final: 0.5512 (tpp-160) REVERT: W 499 MET cc_start: 0.5866 (mtt) cc_final: 0.5347 (mmt) REVERT: W 574 LYS cc_start: 0.8959 (OUTLIER) cc_final: 0.8695 (tmtt) REVERT: W 616 LEU cc_start: 0.9021 (OUTLIER) cc_final: 0.8694 (tp) REVERT: W 641 LYS cc_start: 0.8237 (OUTLIER) cc_final: 0.7877 (mmmt) REVERT: X 429 ARG cc_start: 0.5911 (ttm110) cc_final: 0.5267 (tpp-160) REVERT: X 434 GLN cc_start: 0.8902 (tt0) cc_final: 0.8645 (mm-40) REVERT: X 436 LEU cc_start: 0.8181 (mt) cc_final: 0.7902 (mp) REVERT: X 466 LYS cc_start: 0.8489 (tptt) cc_final: 0.8141 (mtpt) REVERT: X 523 THR cc_start: 0.8063 (OUTLIER) cc_final: 0.7452 (t) REVERT: X 612 MET cc_start: 0.9445 (ttp) cc_final: 0.9144 (ttp) REVERT: X 641 LYS cc_start: 0.8406 (OUTLIER) cc_final: 0.8004 (mmmt) REVERT: Y 429 ARG cc_start: 0.5908 (ttm110) cc_final: 0.5264 (tpp-160) REVERT: Y 434 GLN cc_start: 0.8903 (tt0) cc_final: 0.8645 (mm-40) REVERT: Y 436 LEU cc_start: 0.8186 (mt) cc_final: 0.7908 (mp) REVERT: Y 466 LYS cc_start: 0.8512 (tptt) cc_final: 0.8154 (mtpt) REVERT: Y 523 THR cc_start: 0.8054 (OUTLIER) cc_final: 0.7455 (t) REVERT: Y 574 LYS cc_start: 0.8999 (OUTLIER) cc_final: 0.8780 (tttt) REVERT: Y 612 MET cc_start: 0.9447 (ttp) cc_final: 0.9151 (ttp) REVERT: Y 641 LYS cc_start: 0.8345 (OUTLIER) cc_final: 0.7924 (mmmt) REVERT: Z 434 GLN cc_start: 0.8941 (tt0) cc_final: 0.8469 (mm-40) REVERT: Z 466 LYS cc_start: 0.8573 (tptt) cc_final: 0.8291 (mtpt) REVERT: Z 499 MET cc_start: 0.5471 (mtt) cc_final: 0.5164 (mmt) REVERT: Z 639 LEU cc_start: 0.8822 (OUTLIER) cc_final: 0.8349 (mt) REVERT: Z 641 LYS cc_start: 0.7857 (mmmt) cc_final: 0.7572 (mmmt) REVERT: 1 504 ARG cc_start: 0.7940 (ttt180) cc_final: 0.7616 (ttm-80) REVERT: 1 523 THR cc_start: 0.8267 (OUTLIER) cc_final: 0.7891 (t) REVERT: 1 535 GLU cc_start: 0.8306 (tm-30) cc_final: 0.8101 (tp30) REVERT: 1 554 GLN cc_start: 0.7215 (mm-40) cc_final: 0.6152 (tt0) REVERT: 1 641 LYS cc_start: 0.8034 (mmtt) cc_final: 0.7708 (mmmt) REVERT: 2 499 MET cc_start: 0.5592 (mtt) cc_final: 0.5166 (mmt) REVERT: 2 523 THR cc_start: 0.8340 (OUTLIER) cc_final: 0.7881 (t) REVERT: 2 641 LYS cc_start: 0.8502 (mttm) cc_final: 0.8059 (mmmt) REVERT: 3 429 ARG cc_start: 0.5763 (ttm110) cc_final: 0.5464 (tpp-160) REVERT: 3 434 GLN cc_start: 0.8963 (tt0) cc_final: 0.8687 (mm-40) REVERT: 3 499 MET cc_start: 0.5860 (mtt) cc_final: 0.5344 (mmt) REVERT: 3 574 LYS cc_start: 0.8956 (OUTLIER) cc_final: 0.8689 (tmtt) REVERT: 3 616 LEU cc_start: 0.9028 (OUTLIER) cc_final: 0.8678 (tp) REVERT: 3 641 LYS cc_start: 0.8208 (OUTLIER) cc_final: 0.7859 (mmmt) REVERT: 4 499 MET cc_start: 0.5600 (mtt) cc_final: 0.5176 (mmt) REVERT: 4 523 THR cc_start: 0.8338 (OUTLIER) cc_final: 0.7884 (t) REVERT: 4 611 MET cc_start: 0.9479 (mmp) cc_final: 0.9157 (mmm) REVERT: 4 639 LEU cc_start: 0.8798 (OUTLIER) cc_final: 0.8567 (mp) REVERT: 4 641 LYS cc_start: 0.8112 (mtpp) cc_final: 0.7853 (mmmt) REVERT: 5 429 ARG cc_start: 0.5766 (ttm110) cc_final: 0.5465 (tpp-160) REVERT: 5 434 GLN cc_start: 0.8963 (tt0) cc_final: 0.8686 (mm-40) REVERT: 5 499 MET cc_start: 0.5857 (mtt) cc_final: 0.5342 (mmt) REVERT: 5 574 LYS cc_start: 0.8955 (OUTLIER) cc_final: 0.8689 (tmtt) REVERT: 5 616 LEU cc_start: 0.9019 (OUTLIER) cc_final: 0.8692 (tp) REVERT: 5 641 LYS cc_start: 0.8207 (OUTLIER) cc_final: 0.7858 (mmmt) REVERT: 6 429 ARG cc_start: 0.5914 (ttm110) cc_final: 0.5265 (tpp-160) REVERT: 6 434 GLN cc_start: 0.8903 (tt0) cc_final: 0.8646 (mm-40) REVERT: 6 436 LEU cc_start: 0.8182 (mt) cc_final: 0.7905 (mp) REVERT: 6 466 LYS cc_start: 0.8513 (tptt) cc_final: 0.8154 (mtpt) REVERT: 6 523 THR cc_start: 0.8060 (OUTLIER) cc_final: 0.7463 (t) REVERT: 6 574 LYS cc_start: 0.8997 (OUTLIER) cc_final: 0.8779 (tttt) REVERT: 6 612 MET cc_start: 0.9444 (ttp) cc_final: 0.9147 (ttp) REVERT: 6 641 LYS cc_start: 0.8349 (OUTLIER) cc_final: 0.7928 (mmmt) REVERT: 7 434 GLN cc_start: 0.8977 (tt0) cc_final: 0.8590 (mm-40) REVERT: 7 466 LYS cc_start: 0.8574 (tptt) cc_final: 0.8299 (mtpt) REVERT: 7 499 MET cc_start: 0.5474 (mtt) cc_final: 0.5164 (mmt) REVERT: 7 574 LYS cc_start: 0.9151 (OUTLIER) cc_final: 0.8874 (tttt) REVERT: 7 641 LYS cc_start: 0.7831 (mmmt) cc_final: 0.7581 (mmmt) REVERT: 8 466 LYS cc_start: 0.8914 (ttmt) cc_final: 0.8364 (mtpt) REVERT: 8 504 ARG cc_start: 0.7939 (ttt180) cc_final: 0.7616 (ttm-80) REVERT: 8 523 THR cc_start: 0.8265 (OUTLIER) cc_final: 0.7889 (t) REVERT: 8 535 GLU cc_start: 0.8304 (tm-30) cc_final: 0.8085 (tp30) REVERT: 8 554 GLN cc_start: 0.7215 (mm-40) cc_final: 0.6149 (tt0) REVERT: 8 641 LYS cc_start: 0.8031 (mmtt) cc_final: 0.7705 (mmmt) REVERT: 9 504 ARG cc_start: 0.7939 (ttt180) cc_final: 0.7615 (ttm-80) REVERT: 9 523 THR cc_start: 0.8266 (OUTLIER) cc_final: 0.7888 (t) REVERT: 9 535 GLU cc_start: 0.8306 (tm-30) cc_final: 0.8100 (tp30) REVERT: 9 554 GLN cc_start: 0.7213 (mm-40) cc_final: 0.6149 (tt0) REVERT: 9 641 LYS cc_start: 0.8032 (mmtt) cc_final: 0.7707 (mmmt) REVERT: a 499 MET cc_start: 0.5600 (mtt) cc_final: 0.5178 (mmt) REVERT: a 523 THR cc_start: 0.8337 (OUTLIER) cc_final: 0.7882 (t) REVERT: a 611 MET cc_start: 0.9480 (mmp) cc_final: 0.9156 (mmm) REVERT: a 639 LEU cc_start: 0.8799 (OUTLIER) cc_final: 0.8569 (mp) REVERT: a 641 LYS cc_start: 0.8129 (mtpp) cc_final: 0.7871 (mmmt) REVERT: b 429 ARG cc_start: 0.5817 (ttm110) cc_final: 0.5509 (tpp-160) REVERT: b 499 MET cc_start: 0.5860 (mtt) cc_final: 0.5344 (mmt) REVERT: b 574 LYS cc_start: 0.8954 (OUTLIER) cc_final: 0.8681 (tmtt) REVERT: b 616 LEU cc_start: 0.9020 (OUTLIER) cc_final: 0.8694 (tp) REVERT: b 641 LYS cc_start: 0.8237 (OUTLIER) cc_final: 0.7878 (mmmt) REVERT: c 429 ARG cc_start: 0.5910 (ttm110) cc_final: 0.5266 (tpp-160) REVERT: c 434 GLN cc_start: 0.8903 (tt0) cc_final: 0.8645 (mm-40) REVERT: c 436 LEU cc_start: 0.8186 (mt) cc_final: 0.7908 (mp) REVERT: c 466 LYS cc_start: 0.8513 (tptt) cc_final: 0.8154 (mtpt) REVERT: c 523 THR cc_start: 0.8061 (OUTLIER) cc_final: 0.7455 (t) REVERT: c 574 LYS cc_start: 0.9005 (OUTLIER) cc_final: 0.8805 (tttt) REVERT: c 612 MET cc_start: 0.9444 (ttp) cc_final: 0.9146 (ttp) REVERT: c 641 LYS cc_start: 0.8346 (OUTLIER) cc_final: 0.7926 (mmmt) REVERT: d 434 GLN cc_start: 0.8942 (tt0) cc_final: 0.8469 (mm-40) REVERT: d 466 LYS cc_start: 0.8574 (tptt) cc_final: 0.8292 (mtpt) REVERT: d 499 MET cc_start: 0.5509 (mtt) cc_final: 0.5223 (mmt) REVERT: d 574 LYS cc_start: 0.9142 (OUTLIER) cc_final: 0.8867 (tttt) REVERT: d 639 LEU cc_start: 0.8819 (OUTLIER) cc_final: 0.8345 (mt) REVERT: d 641 LYS cc_start: 0.7862 (mmmt) cc_final: 0.7575 (mmmt) REVERT: e 434 GLN cc_start: 0.8942 (tt0) cc_final: 0.8469 (mm-40) REVERT: e 466 LYS cc_start: 0.8574 (tptt) cc_final: 0.8292 (mtpt) REVERT: e 499 MET cc_start: 0.5472 (mtt) cc_final: 0.5166 (mmt) REVERT: e 574 LYS cc_start: 0.9142 (OUTLIER) cc_final: 0.8867 (tttt) REVERT: e 639 LEU cc_start: 0.8818 (OUTLIER) cc_final: 0.8346 (mt) REVERT: e 641 LYS cc_start: 0.7862 (mmmt) cc_final: 0.7576 (mmmt) REVERT: f 504 ARG cc_start: 0.7939 (ttt180) cc_final: 0.7615 (ttm-80) REVERT: f 523 THR cc_start: 0.8267 (OUTLIER) cc_final: 0.7889 (t) REVERT: f 535 GLU cc_start: 0.8305 (tm-30) cc_final: 0.8086 (tp30) REVERT: f 554 GLN cc_start: 0.7213 (mm-40) cc_final: 0.6149 (tt0) REVERT: f 641 LYS cc_start: 0.8033 (mmtt) cc_final: 0.7707 (mmmt) REVERT: g 499 MET cc_start: 0.5580 (mtt) cc_final: 0.5162 (mmt) REVERT: g 523 THR cc_start: 0.8340 (OUTLIER) cc_final: 0.7882 (t) REVERT: g 611 MET cc_start: 0.9484 (mmp) cc_final: 0.9153 (mmm) REVERT: g 641 LYS cc_start: 0.8470 (mttm) cc_final: 0.8046 (mmmt) REVERT: h 429 ARG cc_start: 0.5759 (ttm110) cc_final: 0.5461 (tpp-160) REVERT: h 434 GLN cc_start: 0.8964 (tt0) cc_final: 0.8686 (mm-40) REVERT: h 499 MET cc_start: 0.5860 (mtt) cc_final: 0.5346 (mmt) REVERT: h 574 LYS cc_start: 0.8959 (OUTLIER) cc_final: 0.8690 (tmtt) REVERT: h 616 LEU cc_start: 0.9023 (OUTLIER) cc_final: 0.8699 (tp) REVERT: h 641 LYS cc_start: 0.8237 (OUTLIER) cc_final: 0.7879 (mmmt) REVERT: i 429 ARG cc_start: 0.5910 (ttm110) cc_final: 0.5265 (tpp-160) REVERT: i 434 GLN cc_start: 0.8903 (tt0) cc_final: 0.8646 (mm-40) REVERT: i 436 LEU cc_start: 0.8186 (mt) cc_final: 0.7907 (mp) REVERT: i 466 LYS cc_start: 0.8513 (tptt) cc_final: 0.8154 (mtpt) REVERT: i 523 THR cc_start: 0.8062 (OUTLIER) cc_final: 0.7456 (t) REVERT: i 574 LYS cc_start: 0.9006 (OUTLIER) cc_final: 0.8805 (tttt) REVERT: i 612 MET cc_start: 0.9444 (ttp) cc_final: 0.9145 (ttp) REVERT: i 641 LYS cc_start: 0.8345 (OUTLIER) cc_final: 0.7925 (mmmt) REVERT: j 429 ARG cc_start: 0.5913 (ttm110) cc_final: 0.5263 (tpp-160) REVERT: j 434 GLN cc_start: 0.8902 (tt0) cc_final: 0.8644 (mm-40) REVERT: j 436 LEU cc_start: 0.8182 (mt) cc_final: 0.7902 (mp) REVERT: j 466 LYS cc_start: 0.8511 (tptt) cc_final: 0.8152 (mtpt) REVERT: j 523 THR cc_start: 0.8060 (OUTLIER) cc_final: 0.7463 (t) REVERT: j 612 MET cc_start: 0.9446 (ttp) cc_final: 0.9153 (ttp) REVERT: j 641 LYS cc_start: 0.8346 (OUTLIER) cc_final: 0.7926 (mmmt) REVERT: k 434 GLN cc_start: 0.8948 (tt0) cc_final: 0.8468 (mm-40) REVERT: k 466 LYS cc_start: 0.8572 (tptt) cc_final: 0.8293 (mtpt) REVERT: k 499 MET cc_start: 0.5471 (mtt) cc_final: 0.5163 (mmt) REVERT: k 574 LYS cc_start: 0.9146 (OUTLIER) cc_final: 0.8869 (tttt) REVERT: k 639 LEU cc_start: 0.8824 (OUTLIER) cc_final: 0.8357 (mt) REVERT: k 641 LYS cc_start: 0.7854 (mmmt) cc_final: 0.7595 (mmmt) REVERT: l 504 ARG cc_start: 0.7938 (ttt180) cc_final: 0.7615 (ttm-80) REVERT: l 523 THR cc_start: 0.8266 (OUTLIER) cc_final: 0.7890 (t) REVERT: l 535 GLU cc_start: 0.8306 (tm-30) cc_final: 0.8101 (tp30) REVERT: l 554 GLN cc_start: 0.7212 (mm-40) cc_final: 0.6147 (tt0) REVERT: l 641 LYS cc_start: 0.8034 (mmtt) cc_final: 0.7709 (mmmt) REVERT: m 499 MET cc_start: 0.5583 (mtt) cc_final: 0.5169 (mmt) REVERT: m 523 THR cc_start: 0.8340 (OUTLIER) cc_final: 0.7882 (t) REVERT: m 611 MET cc_start: 0.9483 (mmp) cc_final: 0.9158 (mmm) REVERT: m 639 LEU cc_start: 0.8806 (OUTLIER) cc_final: 0.8537 (mp) REVERT: m 641 LYS cc_start: 0.8481 (mttm) cc_final: 0.8082 (mmmt) REVERT: n 429 ARG cc_start: 0.5766 (ttm110) cc_final: 0.5467 (tpp-160) REVERT: n 434 GLN cc_start: 0.8963 (tt0) cc_final: 0.8685 (mm-40) REVERT: n 499 MET cc_start: 0.5865 (mtt) cc_final: 0.5347 (mmt) REVERT: n 574 LYS cc_start: 0.8955 (OUTLIER) cc_final: 0.8689 (tmtt) REVERT: n 616 LEU cc_start: 0.9021 (OUTLIER) cc_final: 0.8695 (tp) REVERT: n 641 LYS cc_start: 0.8238 (OUTLIER) cc_final: 0.7878 (mmmt) REVERT: o 499 MET cc_start: 0.5603 (mtt) cc_final: 0.5180 (mmt) REVERT: o 523 THR cc_start: 0.8339 (OUTLIER) cc_final: 0.7883 (t) REVERT: o 611 MET cc_start: 0.9479 (mmp) cc_final: 0.9156 (mmm) REVERT: o 639 LEU cc_start: 0.8799 (OUTLIER) cc_final: 0.8569 (mp) REVERT: o 641 LYS cc_start: 0.8126 (mtpp) cc_final: 0.7867 (mmmt) REVERT: p 429 ARG cc_start: 0.5654 (ttm110) cc_final: 0.5344 (tpp-160) REVERT: p 434 GLN cc_start: 0.8930 (tt0) cc_final: 0.8641 (mm-40) REVERT: p 499 MET cc_start: 0.5861 (mtt) cc_final: 0.5345 (mmt) REVERT: p 574 LYS cc_start: 0.8955 (OUTLIER) cc_final: 0.8688 (tmtt) REVERT: p 616 LEU cc_start: 0.9011 (OUTLIER) cc_final: 0.8645 (tp) REVERT: p 641 LYS cc_start: 0.8238 (OUTLIER) cc_final: 0.7878 (mmmt) REVERT: q 429 ARG cc_start: 0.5912 (ttm110) cc_final: 0.5261 (tpp-160) REVERT: q 434 GLN cc_start: 0.8904 (tt0) cc_final: 0.8646 (mm-40) REVERT: q 436 LEU cc_start: 0.8187 (mt) cc_final: 0.7909 (mp) REVERT: q 466 LYS cc_start: 0.8512 (tptt) cc_final: 0.8153 (mtpt) REVERT: q 523 THR cc_start: 0.8061 (OUTLIER) cc_final: 0.7453 (t) REVERT: q 612 MET cc_start: 0.9444 (ttp) cc_final: 0.9148 (ttp) REVERT: q 641 LYS cc_start: 0.8346 (OUTLIER) cc_final: 0.7926 (mmmt) REVERT: r 434 GLN cc_start: 0.8949 (tt0) cc_final: 0.8467 (mm-40) REVERT: r 466 LYS cc_start: 0.8573 (tptt) cc_final: 0.8298 (mtpt) REVERT: r 499 MET cc_start: 0.5471 (mtt) cc_final: 0.5164 (mmt) REVERT: r 574 LYS cc_start: 0.9145 (OUTLIER) cc_final: 0.8869 (tttt) REVERT: r 641 LYS cc_start: 0.7853 (mmmt) cc_final: 0.7601 (mmmt) REVERT: s 504 ARG cc_start: 0.7939 (ttt180) cc_final: 0.7614 (ttm-80) REVERT: s 523 THR cc_start: 0.8267 (OUTLIER) cc_final: 0.7889 (t) REVERT: s 535 GLU cc_start: 0.8305 (tm-30) cc_final: 0.8086 (tp30) REVERT: s 554 GLN cc_start: 0.7213 (mm-40) cc_final: 0.6148 (tt0) REVERT: s 641 LYS cc_start: 0.8032 (mmtt) cc_final: 0.7707 (mmmt) REVERT: t 504 ARG cc_start: 0.7939 (ttt180) cc_final: 0.7615 (ttm-80) REVERT: t 523 THR cc_start: 0.8266 (OUTLIER) cc_final: 0.7890 (t) REVERT: t 535 GLU cc_start: 0.8306 (tm-30) cc_final: 0.8087 (tp30) REVERT: t 554 GLN cc_start: 0.7212 (mm-40) cc_final: 0.6147 (tt0) REVERT: t 641 LYS cc_start: 0.8034 (mmtt) cc_final: 0.7709 (mmmt) REVERT: u 499 MET cc_start: 0.5582 (mtt) cc_final: 0.5164 (mmt) REVERT: u 523 THR cc_start: 0.8338 (OUTLIER) cc_final: 0.7885 (t) REVERT: u 611 MET cc_start: 0.9482 (mmp) cc_final: 0.9158 (mmm) REVERT: u 639 LEU cc_start: 0.8817 (OUTLIER) cc_final: 0.8552 (mp) REVERT: u 641 LYS cc_start: 0.8484 (mttm) cc_final: 0.8086 (mmmt) REVERT: v 429 ARG cc_start: 0.5763 (ttm110) cc_final: 0.5465 (tpp-160) REVERT: v 434 GLN cc_start: 0.8963 (tt0) cc_final: 0.8685 (mm-40) REVERT: v 499 MET cc_start: 0.5864 (mtt) cc_final: 0.5346 (mmt) REVERT: v 574 LYS cc_start: 0.8955 (OUTLIER) cc_final: 0.8689 (tmtt) REVERT: v 616 LEU cc_start: 0.9021 (OUTLIER) cc_final: 0.8694 (tp) REVERT: v 641 LYS cc_start: 0.8237 (OUTLIER) cc_final: 0.7877 (mmmt) REVERT: w 429 ARG cc_start: 0.5914 (ttm110) cc_final: 0.5266 (tpp-160) REVERT: w 434 GLN cc_start: 0.8902 (tt0) cc_final: 0.8645 (mm-40) REVERT: w 436 LEU cc_start: 0.8181 (mt) cc_final: 0.7902 (mp) REVERT: w 466 LYS cc_start: 0.8511 (tptt) cc_final: 0.8152 (mtpt) REVERT: w 523 THR cc_start: 0.8062 (OUTLIER) cc_final: 0.7451 (t) REVERT: w 612 MET cc_start: 0.9446 (ttp) cc_final: 0.9153 (ttp) REVERT: w 641 LYS cc_start: 0.8347 (OUTLIER) cc_final: 0.7926 (mmmt) REVERT: x 434 GLN cc_start: 0.8949 (tt0) cc_final: 0.8468 (mm-40) REVERT: x 466 LYS cc_start: 0.8572 (tptt) cc_final: 0.8293 (mtpt) REVERT: x 499 MET cc_start: 0.5472 (mtt) cc_final: 0.5163 (mmt) REVERT: x 574 LYS cc_start: 0.9146 (OUTLIER) cc_final: 0.8869 (tttt) REVERT: x 639 LEU cc_start: 0.8823 (OUTLIER) cc_final: 0.8357 (mt) REVERT: x 641 LYS cc_start: 0.7854 (mmmt) cc_final: 0.7594 (mmmt) outliers start: 686 outliers final: 361 residues processed: 2507 average time/residue: 0.9103 time to fit residues: 3869.8771 Evaluate side-chains 2470 residues out of total 11820 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 484 poor density : 1986 time to evaluate : 8.843 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 419 VAL Chi-restraints excluded: chain 0 residue 506 ASN Chi-restraints excluded: chain 0 residue 536 THR Chi-restraints excluded: chain 0 residue 566 SER Chi-restraints excluded: chain 0 residue 574 LYS Chi-restraints excluded: chain 0 residue 639 LEU Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 508 VAL Chi-restraints excluded: chain A residue 523 THR Chi-restraints excluded: chain A residue 536 THR Chi-restraints excluded: chain A residue 566 SER Chi-restraints excluded: chain B residue 419 VAL Chi-restraints excluded: chain B residue 523 THR Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 536 THR Chi-restraints excluded: chain B residue 541 VAL Chi-restraints excluded: chain B residue 574 LYS Chi-restraints excluded: chain B residue 615 THR Chi-restraints excluded: chain B residue 639 LEU Chi-restraints excluded: chain C residue 419 VAL Chi-restraints excluded: chain C residue 423 ILE Chi-restraints excluded: chain C residue 534 VAL Chi-restraints excluded: chain C residue 536 THR Chi-restraints excluded: chain C residue 566 SER Chi-restraints excluded: chain C residue 574 LYS Chi-restraints excluded: chain C residue 580 ILE Chi-restraints excluded: chain C residue 616 LEU Chi-restraints excluded: chain C residue 618 CYS Chi-restraints excluded: chain C residue 641 LYS Chi-restraints excluded: chain D residue 419 VAL Chi-restraints excluded: chain D residue 423 ILE Chi-restraints excluded: chain D residue 523 THR Chi-restraints excluded: chain D residue 534 VAL Chi-restraints excluded: chain D residue 536 THR Chi-restraints excluded: chain D residue 542 VAL Chi-restraints excluded: chain D residue 546 THR Chi-restraints excluded: chain D residue 566 SER Chi-restraints excluded: chain D residue 574 LYS Chi-restraints excluded: chain D residue 618 CYS Chi-restraints excluded: chain D residue 641 LYS Chi-restraints excluded: chain E residue 419 VAL Chi-restraints excluded: chain E residue 423 ILE Chi-restraints excluded: chain E residue 523 THR Chi-restraints excluded: chain E residue 534 VAL Chi-restraints excluded: chain E residue 536 THR Chi-restraints excluded: chain E residue 542 VAL Chi-restraints excluded: chain E residue 546 THR Chi-restraints excluded: chain E residue 566 SER Chi-restraints excluded: chain E residue 574 LYS Chi-restraints excluded: chain E residue 618 CYS Chi-restraints excluded: chain E residue 641 LYS Chi-restraints excluded: chain F residue 419 VAL Chi-restraints excluded: chain F residue 506 ASN Chi-restraints excluded: chain F residue 536 THR Chi-restraints excluded: chain F residue 566 SER Chi-restraints excluded: chain F residue 574 LYS Chi-restraints excluded: chain F residue 639 LEU Chi-restraints excluded: chain G residue 419 VAL Chi-restraints excluded: chain G residue 508 VAL Chi-restraints excluded: chain G residue 523 THR Chi-restraints excluded: chain G residue 536 THR Chi-restraints excluded: chain G residue 566 SER Chi-restraints excluded: chain H residue 419 VAL Chi-restraints excluded: chain H residue 523 THR Chi-restraints excluded: chain H residue 534 VAL Chi-restraints excluded: chain H residue 536 THR Chi-restraints excluded: chain H residue 541 VAL Chi-restraints excluded: chain H residue 574 LYS Chi-restraints excluded: chain H residue 615 THR Chi-restraints excluded: chain H residue 639 LEU Chi-restraints excluded: chain I residue 419 VAL Chi-restraints excluded: chain I residue 423 ILE Chi-restraints excluded: chain I residue 534 VAL Chi-restraints excluded: chain I residue 536 THR Chi-restraints excluded: chain I residue 566 SER Chi-restraints excluded: chain I residue 574 LYS Chi-restraints excluded: chain I residue 580 ILE Chi-restraints excluded: chain I residue 616 LEU Chi-restraints excluded: chain I residue 618 CYS Chi-restraints excluded: chain I residue 641 LYS Chi-restraints excluded: chain J residue 419 VAL Chi-restraints excluded: chain J residue 523 THR Chi-restraints excluded: chain J residue 534 VAL Chi-restraints excluded: chain J residue 536 THR Chi-restraints excluded: chain J residue 541 VAL Chi-restraints excluded: chain J residue 574 LYS Chi-restraints excluded: chain J residue 615 THR Chi-restraints excluded: chain J residue 639 LEU Chi-restraints excluded: chain K residue 419 VAL Chi-restraints excluded: chain K residue 423 ILE Chi-restraints excluded: chain K residue 534 VAL Chi-restraints excluded: chain K residue 536 THR Chi-restraints excluded: chain K residue 566 SER Chi-restraints excluded: chain K residue 574 LYS Chi-restraints excluded: chain K residue 580 ILE Chi-restraints excluded: chain K residue 616 LEU Chi-restraints excluded: chain K residue 618 CYS Chi-restraints excluded: chain K residue 641 LYS Chi-restraints excluded: chain L residue 419 VAL Chi-restraints excluded: chain L residue 423 ILE Chi-restraints excluded: chain L residue 523 THR Chi-restraints excluded: chain L residue 534 VAL Chi-restraints excluded: chain L residue 536 THR Chi-restraints excluded: chain L residue 542 VAL Chi-restraints excluded: chain L residue 546 THR Chi-restraints excluded: chain L residue 566 SER Chi-restraints excluded: chain L residue 574 LYS Chi-restraints excluded: chain L residue 618 CYS Chi-restraints excluded: chain L residue 641 LYS Chi-restraints excluded: chain M residue 419 VAL Chi-restraints excluded: chain M residue 506 ASN Chi-restraints excluded: chain M residue 536 THR Chi-restraints excluded: chain M residue 566 SER Chi-restraints excluded: chain M residue 574 LYS Chi-restraints excluded: chain M residue 639 LEU Chi-restraints excluded: chain N residue 419 VAL Chi-restraints excluded: chain N residue 508 VAL Chi-restraints excluded: chain N residue 523 THR Chi-restraints excluded: chain N residue 536 THR Chi-restraints excluded: chain N residue 566 SER Chi-restraints excluded: chain O residue 419 VAL Chi-restraints excluded: chain O residue 508 VAL Chi-restraints excluded: chain O residue 523 THR Chi-restraints excluded: chain O residue 536 THR Chi-restraints excluded: chain O residue 566 SER Chi-restraints excluded: chain P residue 419 VAL Chi-restraints excluded: chain P residue 523 THR Chi-restraints excluded: chain P residue 534 VAL Chi-restraints excluded: chain P residue 536 THR Chi-restraints excluded: chain P residue 541 VAL Chi-restraints excluded: chain P residue 574 LYS Chi-restraints excluded: chain P residue 615 THR Chi-restraints excluded: chain P residue 639 LEU Chi-restraints excluded: chain Q residue 419 VAL Chi-restraints excluded: chain Q residue 423 ILE Chi-restraints excluded: chain Q residue 534 VAL Chi-restraints excluded: chain Q residue 536 THR Chi-restraints excluded: chain Q residue 566 SER Chi-restraints excluded: chain Q residue 574 LYS Chi-restraints excluded: chain Q residue 580 ILE Chi-restraints excluded: chain Q residue 616 LEU Chi-restraints excluded: chain Q residue 618 CYS Chi-restraints excluded: chain Q residue 641 LYS Chi-restraints excluded: chain R residue 419 VAL Chi-restraints excluded: chain R residue 423 ILE Chi-restraints excluded: chain R residue 523 THR Chi-restraints excluded: chain R residue 534 VAL Chi-restraints excluded: chain R residue 536 THR Chi-restraints excluded: chain R residue 542 VAL Chi-restraints excluded: chain R residue 546 THR Chi-restraints excluded: chain R residue 566 SER Chi-restraints excluded: chain R residue 574 LYS Chi-restraints excluded: chain R residue 618 CYS Chi-restraints excluded: chain R residue 641 LYS Chi-restraints excluded: chain S residue 419 VAL Chi-restraints excluded: chain S residue 423 ILE Chi-restraints excluded: chain S residue 429 ARG Chi-restraints excluded: chain S residue 506 ASN Chi-restraints excluded: chain S residue 536 THR Chi-restraints excluded: chain S residue 566 SER Chi-restraints excluded: chain S residue 574 LYS Chi-restraints excluded: chain S residue 639 LEU Chi-restraints excluded: chain T residue 419 VAL Chi-restraints excluded: chain T residue 429 ARG Chi-restraints excluded: chain T residue 506 ASN Chi-restraints excluded: chain T residue 536 THR Chi-restraints excluded: chain T residue 566 SER Chi-restraints excluded: chain T residue 574 LYS Chi-restraints excluded: chain T residue 639 LEU Chi-restraints excluded: chain U residue 419 VAL Chi-restraints excluded: chain U residue 508 VAL Chi-restraints excluded: chain U residue 523 THR Chi-restraints excluded: chain U residue 536 THR Chi-restraints excluded: chain U residue 566 SER Chi-restraints excluded: chain V residue 419 VAL Chi-restraints excluded: chain V residue 523 THR Chi-restraints excluded: chain V residue 534 VAL Chi-restraints excluded: chain V residue 536 THR Chi-restraints excluded: chain V residue 541 VAL Chi-restraints excluded: chain V residue 574 LYS Chi-restraints excluded: chain V residue 615 THR Chi-restraints excluded: chain V residue 639 LEU Chi-restraints excluded: chain W residue 419 VAL Chi-restraints excluded: chain W residue 423 ILE Chi-restraints excluded: chain W residue 534 VAL Chi-restraints excluded: chain W residue 536 THR Chi-restraints excluded: chain W residue 566 SER Chi-restraints excluded: chain W residue 574 LYS Chi-restraints excluded: chain W residue 580 ILE Chi-restraints excluded: chain W residue 616 LEU Chi-restraints excluded: chain W residue 618 CYS Chi-restraints excluded: chain W residue 641 LYS Chi-restraints excluded: chain X residue 419 VAL Chi-restraints excluded: chain X residue 423 ILE Chi-restraints excluded: chain X residue 523 THR Chi-restraints excluded: chain X residue 534 VAL Chi-restraints excluded: chain X residue 536 THR Chi-restraints excluded: chain X residue 542 VAL Chi-restraints excluded: chain X residue 546 THR Chi-restraints excluded: chain X residue 566 SER Chi-restraints excluded: chain X residue 618 CYS Chi-restraints excluded: chain X residue 641 LYS Chi-restraints excluded: chain Y residue 419 VAL Chi-restraints excluded: chain Y residue 423 ILE Chi-restraints excluded: chain Y residue 523 THR Chi-restraints excluded: chain Y residue 534 VAL Chi-restraints excluded: chain Y residue 536 THR Chi-restraints excluded: chain Y residue 542 VAL Chi-restraints excluded: chain Y residue 546 THR Chi-restraints excluded: chain Y residue 566 SER Chi-restraints excluded: chain Y residue 574 LYS Chi-restraints excluded: chain Y residue 618 CYS Chi-restraints excluded: chain Y residue 641 LYS Chi-restraints excluded: chain Z residue 419 VAL Chi-restraints excluded: chain Z residue 423 ILE Chi-restraints excluded: chain Z residue 429 ARG Chi-restraints excluded: chain Z residue 506 ASN Chi-restraints excluded: chain Z residue 536 THR Chi-restraints excluded: chain Z residue 566 SER Chi-restraints excluded: chain Z residue 639 LEU Chi-restraints excluded: chain 1 residue 419 VAL Chi-restraints excluded: chain 1 residue 508 VAL Chi-restraints excluded: chain 1 residue 523 THR Chi-restraints excluded: chain 1 residue 536 THR Chi-restraints excluded: chain 1 residue 566 SER Chi-restraints excluded: chain 2 residue 419 VAL Chi-restraints excluded: chain 2 residue 523 THR Chi-restraints excluded: chain 2 residue 534 VAL Chi-restraints excluded: chain 2 residue 536 THR Chi-restraints excluded: chain 2 residue 541 VAL Chi-restraints excluded: chain 2 residue 574 LYS Chi-restraints excluded: chain 2 residue 615 THR Chi-restraints excluded: chain 3 residue 419 VAL Chi-restraints excluded: chain 3 residue 423 ILE Chi-restraints excluded: chain 3 residue 534 VAL Chi-restraints excluded: chain 3 residue 536 THR Chi-restraints excluded: chain 3 residue 566 SER Chi-restraints excluded: chain 3 residue 574 LYS Chi-restraints excluded: chain 3 residue 580 ILE Chi-restraints excluded: chain 3 residue 616 LEU Chi-restraints excluded: chain 3 residue 618 CYS Chi-restraints excluded: chain 3 residue 641 LYS Chi-restraints excluded: chain 4 residue 419 VAL Chi-restraints excluded: chain 4 residue 523 THR Chi-restraints excluded: chain 4 residue 534 VAL Chi-restraints excluded: chain 4 residue 536 THR Chi-restraints excluded: chain 4 residue 541 VAL Chi-restraints excluded: chain 4 residue 574 LYS Chi-restraints excluded: chain 4 residue 615 THR Chi-restraints excluded: chain 4 residue 639 LEU Chi-restraints excluded: chain 5 residue 419 VAL Chi-restraints excluded: chain 5 residue 423 ILE Chi-restraints excluded: chain 5 residue 534 VAL Chi-restraints excluded: chain 5 residue 536 THR Chi-restraints excluded: chain 5 residue 566 SER Chi-restraints excluded: chain 5 residue 574 LYS Chi-restraints excluded: chain 5 residue 580 ILE Chi-restraints excluded: chain 5 residue 616 LEU Chi-restraints excluded: chain 5 residue 618 CYS Chi-restraints excluded: chain 5 residue 641 LYS Chi-restraints excluded: chain 6 residue 419 VAL Chi-restraints excluded: chain 6 residue 423 ILE Chi-restraints excluded: chain 6 residue 523 THR Chi-restraints excluded: chain 6 residue 534 VAL Chi-restraints excluded: chain 6 residue 536 THR Chi-restraints excluded: chain 6 residue 542 VAL Chi-restraints excluded: chain 6 residue 546 THR Chi-restraints excluded: chain 6 residue 566 SER Chi-restraints excluded: chain 6 residue 574 LYS Chi-restraints excluded: chain 6 residue 618 CYS Chi-restraints excluded: chain 6 residue 641 LYS Chi-restraints excluded: chain 7 residue 419 VAL Chi-restraints excluded: chain 7 residue 429 ARG Chi-restraints excluded: chain 7 residue 506 ASN Chi-restraints excluded: chain 7 residue 536 THR Chi-restraints excluded: chain 7 residue 566 SER Chi-restraints excluded: chain 7 residue 574 LYS Chi-restraints excluded: chain 8 residue 419 VAL Chi-restraints excluded: chain 8 residue 508 VAL Chi-restraints excluded: chain 8 residue 523 THR Chi-restraints excluded: chain 8 residue 536 THR Chi-restraints excluded: chain 8 residue 566 SER Chi-restraints excluded: chain 9 residue 419 VAL Chi-restraints excluded: chain 9 residue 508 VAL Chi-restraints excluded: chain 9 residue 523 THR Chi-restraints excluded: chain 9 residue 536 THR Chi-restraints excluded: chain 9 residue 566 SER Chi-restraints excluded: chain a residue 419 VAL Chi-restraints excluded: chain a residue 523 THR Chi-restraints excluded: chain a residue 534 VAL Chi-restraints excluded: chain a residue 536 THR Chi-restraints excluded: chain a residue 541 VAL Chi-restraints excluded: chain a residue 574 LYS Chi-restraints excluded: chain a residue 615 THR Chi-restraints excluded: chain a residue 639 LEU Chi-restraints excluded: chain b residue 419 VAL Chi-restraints excluded: chain b residue 423 ILE Chi-restraints excluded: chain b residue 534 VAL Chi-restraints excluded: chain b residue 536 THR Chi-restraints excluded: chain b residue 566 SER Chi-restraints excluded: chain b residue 574 LYS Chi-restraints excluded: chain b residue 580 ILE Chi-restraints excluded: chain b residue 616 LEU Chi-restraints excluded: chain b residue 618 CYS Chi-restraints excluded: chain b residue 641 LYS Chi-restraints excluded: chain c residue 419 VAL Chi-restraints excluded: chain c residue 423 ILE Chi-restraints excluded: chain c residue 523 THR Chi-restraints excluded: chain c residue 534 VAL Chi-restraints excluded: chain c residue 536 THR Chi-restraints excluded: chain c residue 542 VAL Chi-restraints excluded: chain c residue 546 THR Chi-restraints excluded: chain c residue 566 SER Chi-restraints excluded: chain c residue 574 LYS Chi-restraints excluded: chain c residue 618 CYS Chi-restraints excluded: chain c residue 641 LYS Chi-restraints excluded: chain d residue 419 VAL Chi-restraints excluded: chain d residue 423 ILE Chi-restraints excluded: chain d residue 429 ARG Chi-restraints excluded: chain d residue 506 ASN Chi-restraints excluded: chain d residue 536 THR Chi-restraints excluded: chain d residue 566 SER Chi-restraints excluded: chain d residue 574 LYS Chi-restraints excluded: chain d residue 639 LEU Chi-restraints excluded: chain e residue 419 VAL Chi-restraints excluded: chain e residue 423 ILE Chi-restraints excluded: chain e residue 429 ARG Chi-restraints excluded: chain e residue 506 ASN Chi-restraints excluded: chain e residue 536 THR Chi-restraints excluded: chain e residue 566 SER Chi-restraints excluded: chain e residue 574 LYS Chi-restraints excluded: chain e residue 639 LEU Chi-restraints excluded: chain f residue 419 VAL Chi-restraints excluded: chain f residue 508 VAL Chi-restraints excluded: chain f residue 523 THR Chi-restraints excluded: chain f residue 536 THR Chi-restraints excluded: chain f residue 566 SER Chi-restraints excluded: chain g residue 419 VAL Chi-restraints excluded: chain g residue 523 THR Chi-restraints excluded: chain g residue 534 VAL Chi-restraints excluded: chain g residue 536 THR Chi-restraints excluded: chain g residue 541 VAL Chi-restraints excluded: chain g residue 574 LYS Chi-restraints excluded: chain g residue 615 THR Chi-restraints excluded: chain h residue 419 VAL Chi-restraints excluded: chain h residue 423 ILE Chi-restraints excluded: chain h residue 534 VAL Chi-restraints excluded: chain h residue 536 THR Chi-restraints excluded: chain h residue 566 SER Chi-restraints excluded: chain h residue 574 LYS Chi-restraints excluded: chain h residue 580 ILE Chi-restraints excluded: chain h residue 616 LEU Chi-restraints excluded: chain h residue 618 CYS Chi-restraints excluded: chain h residue 641 LYS Chi-restraints excluded: chain i residue 419 VAL Chi-restraints excluded: chain i residue 423 ILE Chi-restraints excluded: chain i residue 523 THR Chi-restraints excluded: chain i residue 534 VAL Chi-restraints excluded: chain i residue 536 THR Chi-restraints excluded: chain i residue 542 VAL Chi-restraints excluded: chain i residue 546 THR Chi-restraints excluded: chain i residue 566 SER Chi-restraints excluded: chain i residue 574 LYS Chi-restraints excluded: chain i residue 618 CYS Chi-restraints excluded: chain i residue 641 LYS Chi-restraints excluded: chain j residue 419 VAL Chi-restraints excluded: chain j residue 423 ILE Chi-restraints excluded: chain j residue 523 THR Chi-restraints excluded: chain j residue 534 VAL Chi-restraints excluded: chain j residue 536 THR Chi-restraints excluded: chain j residue 542 VAL Chi-restraints excluded: chain j residue 546 THR Chi-restraints excluded: chain j residue 566 SER Chi-restraints excluded: chain j residue 618 CYS Chi-restraints excluded: chain j residue 641 LYS Chi-restraints excluded: chain k residue 419 VAL Chi-restraints excluded: chain k residue 429 ARG Chi-restraints excluded: chain k residue 506 ASN Chi-restraints excluded: chain k residue 536 THR Chi-restraints excluded: chain k residue 566 SER Chi-restraints excluded: chain k residue 574 LYS Chi-restraints excluded: chain k residue 639 LEU Chi-restraints excluded: chain l residue 419 VAL Chi-restraints excluded: chain l residue 508 VAL Chi-restraints excluded: chain l residue 523 THR Chi-restraints excluded: chain l residue 536 THR Chi-restraints excluded: chain l residue 566 SER Chi-restraints excluded: chain m residue 419 VAL Chi-restraints excluded: chain m residue 523 THR Chi-restraints excluded: chain m residue 534 VAL Chi-restraints excluded: chain m residue 536 THR Chi-restraints excluded: chain m residue 541 VAL Chi-restraints excluded: chain m residue 574 LYS Chi-restraints excluded: chain m residue 615 THR Chi-restraints excluded: chain m residue 639 LEU Chi-restraints excluded: chain n residue 419 VAL Chi-restraints excluded: chain n residue 423 ILE Chi-restraints excluded: chain n residue 534 VAL Chi-restraints excluded: chain n residue 536 THR Chi-restraints excluded: chain n residue 566 SER Chi-restraints excluded: chain n residue 574 LYS Chi-restraints excluded: chain n residue 580 ILE Chi-restraints excluded: chain n residue 616 LEU Chi-restraints excluded: chain n residue 618 CYS Chi-restraints excluded: chain n residue 641 LYS Chi-restraints excluded: chain o residue 419 VAL Chi-restraints excluded: chain o residue 523 THR Chi-restraints excluded: chain o residue 534 VAL Chi-restraints excluded: chain o residue 536 THR Chi-restraints excluded: chain o residue 541 VAL Chi-restraints excluded: chain o residue 574 LYS Chi-restraints excluded: chain o residue 615 THR Chi-restraints excluded: chain o residue 639 LEU Chi-restraints excluded: chain p residue 419 VAL Chi-restraints excluded: chain p residue 423 ILE Chi-restraints excluded: chain p residue 534 VAL Chi-restraints excluded: chain p residue 536 THR Chi-restraints excluded: chain p residue 566 SER Chi-restraints excluded: chain p residue 574 LYS Chi-restraints excluded: chain p residue 580 ILE Chi-restraints excluded: chain p residue 616 LEU Chi-restraints excluded: chain p residue 618 CYS Chi-restraints excluded: chain p residue 641 LYS Chi-restraints excluded: chain q residue 419 VAL Chi-restraints excluded: chain q residue 423 ILE Chi-restraints excluded: chain q residue 523 THR Chi-restraints excluded: chain q residue 534 VAL Chi-restraints excluded: chain q residue 536 THR Chi-restraints excluded: chain q residue 542 VAL Chi-restraints excluded: chain q residue 546 THR Chi-restraints excluded: chain q residue 566 SER Chi-restraints excluded: chain q residue 618 CYS Chi-restraints excluded: chain q residue 641 LYS Chi-restraints excluded: chain r residue 419 VAL Chi-restraints excluded: chain r residue 429 ARG Chi-restraints excluded: chain r residue 506 ASN Chi-restraints excluded: chain r residue 536 THR Chi-restraints excluded: chain r residue 566 SER Chi-restraints excluded: chain r residue 574 LYS Chi-restraints excluded: chain s residue 419 VAL Chi-restraints excluded: chain s residue 508 VAL Chi-restraints excluded: chain s residue 523 THR Chi-restraints excluded: chain s residue 536 THR Chi-restraints excluded: chain s residue 566 SER Chi-restraints excluded: chain t residue 419 VAL Chi-restraints excluded: chain t residue 508 VAL Chi-restraints excluded: chain t residue 523 THR Chi-restraints excluded: chain t residue 536 THR Chi-restraints excluded: chain t residue 566 SER Chi-restraints excluded: chain u residue 419 VAL Chi-restraints excluded: chain u residue 523 THR Chi-restraints excluded: chain u residue 534 VAL Chi-restraints excluded: chain u residue 536 THR Chi-restraints excluded: chain u residue 541 VAL Chi-restraints excluded: chain u residue 574 LYS Chi-restraints excluded: chain u residue 615 THR Chi-restraints excluded: chain u residue 639 LEU Chi-restraints excluded: chain v residue 419 VAL Chi-restraints excluded: chain v residue 423 ILE Chi-restraints excluded: chain v residue 534 VAL Chi-restraints excluded: chain v residue 536 THR Chi-restraints excluded: chain v residue 566 SER Chi-restraints excluded: chain v residue 574 LYS Chi-restraints excluded: chain v residue 580 ILE Chi-restraints excluded: chain v residue 616 LEU Chi-restraints excluded: chain v residue 618 CYS Chi-restraints excluded: chain v residue 641 LYS Chi-restraints excluded: chain w residue 419 VAL Chi-restraints excluded: chain w residue 423 ILE Chi-restraints excluded: chain w residue 523 THR Chi-restraints excluded: chain w residue 534 VAL Chi-restraints excluded: chain w residue 536 THR Chi-restraints excluded: chain w residue 542 VAL Chi-restraints excluded: chain w residue 546 THR Chi-restraints excluded: chain w residue 566 SER Chi-restraints excluded: chain w residue 618 CYS Chi-restraints excluded: chain w residue 641 LYS Chi-restraints excluded: chain x residue 419 VAL Chi-restraints excluded: chain x residue 429 ARG Chi-restraints excluded: chain x residue 506 ASN Chi-restraints excluded: chain x residue 536 THR Chi-restraints excluded: chain x residue 566 SER Chi-restraints excluded: chain x residue 574 LYS Chi-restraints excluded: chain x residue 639 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Traceback (most recent call last): File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/build/../modules/phenix/phenix/command_line/real_space_refine.py", line 8, in run_program(real_space_refine.Program) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/modules/cctbx_project/iotbx/cli_parser.py", line 931, in run_program task.run() File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/modules/phenix/phenix/programs/real_space_refine.py", line 191, in run log = self.logger) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/modules/phenix/phenix/refinement/rsr/wrappers.py", line 58, in __init__ log = log) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 306, in __init__ self.caller(self.refine_xyz) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 321, in caller func() File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 700, in refine_xyz self.minimization_no_ncs() File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 764, in minimization_no_ncs log = self.log) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 51, in __init__ gradients_method = gradients_method) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/modules/cctbx_project/mmtbx/refinement/real_space/weight.py", line 87, in __init__ rms_angles_limit = rms_angles_limit) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 368, in refine rms_angles_limit = rms_angles_limit) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 235, in __init__ weight = weight) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 112, in refine states_collector = self.states_accumulator) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/modules/cctbx_project/cctbx/maptbx/real_space_refinement_simple.py", line 174, in __init__ exception_handling_params=lbfgs_exception_handling_params) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/modules/cctbx_project/scitbx/lbfgs/__init__.py", line 278, in run line_search) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/modules/cctbx_project/scitbx/lbfgs/__init__.py", line 131, in run_c_plus_plus f, g = target_evaluator.compute_functional_and_gradients() File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/modules/cctbx_project/cctbx/maptbx/real_space_refinement_simple.py", line 245, in compute_functional_and_gradients compute_gradients=True) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1479, in energies_sites flags=flags, sites_cart=sites_cart, site_labels=site_labels) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1381, in pair_proxies check_bonded_distance_cutoff(sites_frac=sites_frac) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1262, in check_bonded_distance_cutoff raise RuntimeError(msg) RuntimeError: Bond distance > max_reasonable_bond_distance: 58.9033 > 50: distance: 92 - 96: 23.535 distance: 96 - 97: 14.247 distance: 97 - 98: 25.021 distance: 97 - 100: 36.066 distance: 98 - 99: 21.961 distance: 98 - 101: 24.539 distance: 101 - 102: 33.025 distance: 102 - 103: 17.082 distance: 102 - 105: 16.077 distance: 103 - 104: 24.133 distance: 103 - 109: 18.887 distance: 105 - 106: 48.081 distance: 105 - 107: 5.555 distance: 106 - 108: 45.323 distance: 109 - 110: 18.889 distance: 110 - 111: 18.169 distance: 110 - 113: 7.419 distance: 111 - 112: 13.911 distance: 111 - 117: 19.831 distance: 113 - 114: 15.274 distance: 113 - 115: 30.906 distance: 114 - 116: 22.637 distance: 117 - 118: 15.712 distance: 118 - 119: 14.726 distance: 118 - 121: 30.407 distance: 119 - 120: 14.098 distance: 119 - 125: 21.995 distance: 121 - 122: 12.066 distance: 122 - 123: 20.422 distance: 125 - 126: 4.892 distance: 125 - 131: 18.289 distance: 126 - 127: 38.100 distance: 126 - 129: 31.903 distance: 127 - 128: 26.845 distance: 127 - 132: 39.800 distance: 129 - 130: 18.036 distance: 130 - 131: 11.342 distance: 132 - 133: 11.252 distance: 132 - 138: 30.084 distance: 133 - 134: 32.864 distance: 133 - 136: 18.429 distance: 134 - 135: 22.714 distance: 134 - 139: 9.156 distance: 136 - 137: 19.865 distance: 139 - 140: 24.914 distance: 140 - 141: 19.364 distance: 140 - 143: 14.174 distance: 141 - 142: 14.075 distance: 141 - 148: 39.426 distance: 143 - 144: 28.804 distance: 144 - 145: 22.310 distance: 145 - 147: 36.386 distance: 148 - 149: 15.842 distance: 149 - 150: 16.167 distance: 149 - 152: 27.885 distance: 150 - 151: 15.958 distance: 150 - 153: 21.310 distance: 153 - 154: 19.377 distance: 154 - 155: 15.531 distance: 154 - 157: 11.433 distance: 155 - 156: 5.251 distance: 155 - 159: 14.119 distance: 157 - 158: 24.109 distance: 159 - 160: 9.943 distance: 159 - 189: 13.609 distance: 160 - 163: 11.223 distance: 161 - 162: 8.613 distance: 161 - 167: 15.206 distance: 162 - 186: 22.243 distance: 163 - 164: 14.504 distance: 163 - 165: 7.214 distance: 164 - 166: 25.735