Starting phenix.real_space_refine on Fri Mar 15 20:55:31 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5mpp_3538/03_2024/5mpp_3538.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5mpp_3538/03_2024/5mpp_3538.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5mpp_3538/03_2024/5mpp_3538.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5mpp_3538/03_2024/5mpp_3538.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5mpp_3538/03_2024/5mpp_3538.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5mpp_3538/03_2024/5mpp_3538.pdb" } resolution = 3.9 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.005 sd= 0.036 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 180 5.16 5 C 44700 2.51 5 N 12540 2.21 5 O 13140 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 2": "OE1" <-> "OE2" Residue "A GLU 11": "OE1" <-> "OE2" Residue "A PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 90": "OD1" <-> "OD2" Residue "A GLU 126": "OE1" <-> "OE2" Residue "A GLU 145": "OE1" <-> "OE2" Residue "B GLU 2": "OE1" <-> "OE2" Residue "B GLU 11": "OE1" <-> "OE2" Residue "B PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 90": "OD1" <-> "OD2" Residue "B GLU 126": "OE1" <-> "OE2" Residue "B GLU 145": "OE1" <-> "OE2" Residue "C GLU 2": "OE1" <-> "OE2" Residue "C GLU 11": "OE1" <-> "OE2" Residue "C PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 90": "OD1" <-> "OD2" Residue "C GLU 126": "OE1" <-> "OE2" Residue "C GLU 145": "OE1" <-> "OE2" Residue "D GLU 2": "OE1" <-> "OE2" Residue "D GLU 11": "OE1" <-> "OE2" Residue "D PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 90": "OD1" <-> "OD2" Residue "D GLU 126": "OE1" <-> "OE2" Residue "D GLU 145": "OE1" <-> "OE2" Residue "E GLU 2": "OE1" <-> "OE2" Residue "E GLU 11": "OE1" <-> "OE2" Residue "E PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 90": "OD1" <-> "OD2" Residue "E GLU 126": "OE1" <-> "OE2" Residue "E GLU 145": "OE1" <-> "OE2" Residue "F GLU 2": "OE1" <-> "OE2" Residue "F GLU 11": "OE1" <-> "OE2" Residue "F PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 90": "OD1" <-> "OD2" Residue "F GLU 126": "OE1" <-> "OE2" Residue "F GLU 145": "OE1" <-> "OE2" Residue "G GLU 2": "OE1" <-> "OE2" Residue "G GLU 11": "OE1" <-> "OE2" Residue "G PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 90": "OD1" <-> "OD2" Residue "G GLU 126": "OE1" <-> "OE2" Residue "G GLU 145": "OE1" <-> "OE2" Residue "H GLU 2": "OE1" <-> "OE2" Residue "H GLU 11": "OE1" <-> "OE2" Residue "H PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 90": "OD1" <-> "OD2" Residue "H GLU 126": "OE1" <-> "OE2" Residue "H GLU 145": "OE1" <-> "OE2" Residue "I GLU 2": "OE1" <-> "OE2" Residue "I GLU 11": "OE1" <-> "OE2" Residue "I PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 90": "OD1" <-> "OD2" Residue "I GLU 126": "OE1" <-> "OE2" Residue "I GLU 145": "OE1" <-> "OE2" Residue "J GLU 2": "OE1" <-> "OE2" Residue "J GLU 11": "OE1" <-> "OE2" Residue "J PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 90": "OD1" <-> "OD2" Residue "J GLU 126": "OE1" <-> "OE2" Residue "J GLU 145": "OE1" <-> "OE2" Residue "K GLU 2": "OE1" <-> "OE2" Residue "K GLU 11": "OE1" <-> "OE2" Residue "K PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 90": "OD1" <-> "OD2" Residue "K GLU 126": "OE1" <-> "OE2" Residue "K GLU 145": "OE1" <-> "OE2" Residue "L GLU 2": "OE1" <-> "OE2" Residue "L GLU 11": "OE1" <-> "OE2" Residue "L PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 90": "OD1" <-> "OD2" Residue "L GLU 126": "OE1" <-> "OE2" Residue "L GLU 145": "OE1" <-> "OE2" Residue "M GLU 2": "OE1" <-> "OE2" Residue "M GLU 11": "OE1" <-> "OE2" Residue "M PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 90": "OD1" <-> "OD2" Residue "M GLU 126": "OE1" <-> "OE2" Residue "M GLU 145": "OE1" <-> "OE2" Residue "N GLU 2": "OE1" <-> "OE2" Residue "N GLU 11": "OE1" <-> "OE2" Residue "N PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 90": "OD1" <-> "OD2" Residue "N GLU 126": "OE1" <-> "OE2" Residue "N GLU 145": "OE1" <-> "OE2" Residue "O GLU 2": "OE1" <-> "OE2" Residue "O GLU 11": "OE1" <-> "OE2" Residue "O PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 90": "OD1" <-> "OD2" Residue "O GLU 126": "OE1" <-> "OE2" Residue "O GLU 145": "OE1" <-> "OE2" Residue "P GLU 2": "OE1" <-> "OE2" Residue "P GLU 11": "OE1" <-> "OE2" Residue "P PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 90": "OD1" <-> "OD2" Residue "P GLU 126": "OE1" <-> "OE2" Residue "P GLU 145": "OE1" <-> "OE2" Residue "Q GLU 2": "OE1" <-> "OE2" Residue "Q GLU 11": "OE1" <-> "OE2" Residue "Q PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 90": "OD1" <-> "OD2" Residue "Q GLU 126": "OE1" <-> "OE2" Residue "Q GLU 145": "OE1" <-> "OE2" Residue "R GLU 2": "OE1" <-> "OE2" Residue "R GLU 11": "OE1" <-> "OE2" Residue "R PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 90": "OD1" <-> "OD2" Residue "R GLU 126": "OE1" <-> "OE2" Residue "R GLU 145": "OE1" <-> "OE2" Residue "S GLU 2": "OE1" <-> "OE2" Residue "S GLU 11": "OE1" <-> "OE2" Residue "S PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 90": "OD1" <-> "OD2" Residue "S GLU 126": "OE1" <-> "OE2" Residue "S GLU 145": "OE1" <-> "OE2" Residue "T GLU 2": "OE1" <-> "OE2" Residue "T GLU 11": "OE1" <-> "OE2" Residue "T PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 90": "OD1" <-> "OD2" Residue "T GLU 126": "OE1" <-> "OE2" Residue "T GLU 145": "OE1" <-> "OE2" Residue "U GLU 2": "OE1" <-> "OE2" Residue "U GLU 11": "OE1" <-> "OE2" Residue "U PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 90": "OD1" <-> "OD2" Residue "U GLU 126": "OE1" <-> "OE2" Residue "U GLU 145": "OE1" <-> "OE2" Residue "V GLU 2": "OE1" <-> "OE2" Residue "V GLU 11": "OE1" <-> "OE2" Residue "V PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 90": "OD1" <-> "OD2" Residue "V GLU 126": "OE1" <-> "OE2" Residue "V GLU 145": "OE1" <-> "OE2" Residue "W GLU 2": "OE1" <-> "OE2" Residue "W GLU 11": "OE1" <-> "OE2" Residue "W PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 90": "OD1" <-> "OD2" Residue "W GLU 126": "OE1" <-> "OE2" Residue "W GLU 145": "OE1" <-> "OE2" Residue "X GLU 2": "OE1" <-> "OE2" Residue "X GLU 11": "OE1" <-> "OE2" Residue "X PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 90": "OD1" <-> "OD2" Residue "X GLU 126": "OE1" <-> "OE2" Residue "X GLU 145": "OE1" <-> "OE2" Residue "Y GLU 2": "OE1" <-> "OE2" Residue "Y GLU 11": "OE1" <-> "OE2" Residue "Y PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 90": "OD1" <-> "OD2" Residue "Y GLU 126": "OE1" <-> "OE2" Residue "Y GLU 145": "OE1" <-> "OE2" Residue "Z GLU 2": "OE1" <-> "OE2" Residue "Z GLU 11": "OE1" <-> "OE2" Residue "Z PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 90": "OD1" <-> "OD2" Residue "Z GLU 126": "OE1" <-> "OE2" Residue "Z GLU 145": "OE1" <-> "OE2" Residue "0 GLU 2": "OE1" <-> "OE2" Residue "0 GLU 11": "OE1" <-> "OE2" Residue "0 PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ASP 90": "OD1" <-> "OD2" Residue "0 GLU 126": "OE1" <-> "OE2" Residue "0 GLU 145": "OE1" <-> "OE2" Residue "1 GLU 2": "OE1" <-> "OE2" Residue "1 GLU 11": "OE1" <-> "OE2" Residue "1 PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 90": "OD1" <-> "OD2" Residue "1 GLU 126": "OE1" <-> "OE2" Residue "1 GLU 145": "OE1" <-> "OE2" Residue "2 GLU 2": "OE1" <-> "OE2" Residue "2 GLU 11": "OE1" <-> "OE2" Residue "2 PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 90": "OD1" <-> "OD2" Residue "2 GLU 126": "OE1" <-> "OE2" Residue "2 GLU 145": "OE1" <-> "OE2" Residue "3 GLU 2": "OE1" <-> "OE2" Residue "3 GLU 11": "OE1" <-> "OE2" Residue "3 PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 90": "OD1" <-> "OD2" Residue "3 GLU 126": "OE1" <-> "OE2" Residue "3 GLU 145": "OE1" <-> "OE2" Residue "4 GLU 2": "OE1" <-> "OE2" Residue "4 GLU 11": "OE1" <-> "OE2" Residue "4 PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 90": "OD1" <-> "OD2" Residue "4 GLU 126": "OE1" <-> "OE2" Residue "4 GLU 145": "OE1" <-> "OE2" Residue "5 GLU 2": "OE1" <-> "OE2" Residue "5 GLU 11": "OE1" <-> "OE2" Residue "5 PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 90": "OD1" <-> "OD2" Residue "5 GLU 126": "OE1" <-> "OE2" Residue "5 GLU 145": "OE1" <-> "OE2" Residue "6 GLU 2": "OE1" <-> "OE2" Residue "6 GLU 11": "OE1" <-> "OE2" Residue "6 PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 90": "OD1" <-> "OD2" Residue "6 GLU 126": "OE1" <-> "OE2" Residue "6 GLU 145": "OE1" <-> "OE2" Residue "7 GLU 2": "OE1" <-> "OE2" Residue "7 GLU 11": "OE1" <-> "OE2" Residue "7 PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ASP 90": "OD1" <-> "OD2" Residue "7 GLU 126": "OE1" <-> "OE2" Residue "7 GLU 145": "OE1" <-> "OE2" Residue "8 GLU 2": "OE1" <-> "OE2" Residue "8 GLU 11": "OE1" <-> "OE2" Residue "8 PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 90": "OD1" <-> "OD2" Residue "8 GLU 126": "OE1" <-> "OE2" Residue "8 GLU 145": "OE1" <-> "OE2" Residue "9 GLU 2": "OE1" <-> "OE2" Residue "9 GLU 11": "OE1" <-> "OE2" Residue "9 PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ASP 90": "OD1" <-> "OD2" Residue "9 GLU 126": "OE1" <-> "OE2" Residue "9 GLU 145": "OE1" <-> "OE2" Residue "a GLU 2": "OE1" <-> "OE2" Residue "a GLU 11": "OE1" <-> "OE2" Residue "a PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 90": "OD1" <-> "OD2" Residue "a GLU 126": "OE1" <-> "OE2" Residue "a GLU 145": "OE1" <-> "OE2" Residue "b GLU 2": "OE1" <-> "OE2" Residue "b GLU 11": "OE1" <-> "OE2" Residue "b PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 90": "OD1" <-> "OD2" Residue "b GLU 126": "OE1" <-> "OE2" Residue "b GLU 145": "OE1" <-> "OE2" Residue "c GLU 2": "OE1" <-> "OE2" Residue "c GLU 11": "OE1" <-> "OE2" Residue "c PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 90": "OD1" <-> "OD2" Residue "c GLU 126": "OE1" <-> "OE2" Residue "c GLU 145": "OE1" <-> "OE2" Residue "d GLU 2": "OE1" <-> "OE2" Residue "d GLU 11": "OE1" <-> "OE2" Residue "d PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 90": "OD1" <-> "OD2" Residue "d GLU 126": "OE1" <-> "OE2" Residue "d GLU 145": "OE1" <-> "OE2" Residue "e GLU 2": "OE1" <-> "OE2" Residue "e GLU 11": "OE1" <-> "OE2" Residue "e PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 90": "OD1" <-> "OD2" Residue "e GLU 126": "OE1" <-> "OE2" Residue "e GLU 145": "OE1" <-> "OE2" Residue "f GLU 2": "OE1" <-> "OE2" Residue "f GLU 11": "OE1" <-> "OE2" Residue "f PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 90": "OD1" <-> "OD2" Residue "f GLU 126": "OE1" <-> "OE2" Residue "f GLU 145": "OE1" <-> "OE2" Residue "g GLU 2": "OE1" <-> "OE2" Residue "g GLU 11": "OE1" <-> "OE2" Residue "g PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 90": "OD1" <-> "OD2" Residue "g GLU 126": "OE1" <-> "OE2" Residue "g GLU 145": "OE1" <-> "OE2" Residue "h GLU 2": "OE1" <-> "OE2" Residue "h GLU 11": "OE1" <-> "OE2" Residue "h PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 90": "OD1" <-> "OD2" Residue "h GLU 126": "OE1" <-> "OE2" Residue "h GLU 145": "OE1" <-> "OE2" Residue "i GLU 2": "OE1" <-> "OE2" Residue "i GLU 11": "OE1" <-> "OE2" Residue "i PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 90": "OD1" <-> "OD2" Residue "i GLU 126": "OE1" <-> "OE2" Residue "i GLU 145": "OE1" <-> "OE2" Residue "j GLU 2": "OE1" <-> "OE2" Residue "j GLU 11": "OE1" <-> "OE2" Residue "j PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 90": "OD1" <-> "OD2" Residue "j GLU 126": "OE1" <-> "OE2" Residue "j GLU 145": "OE1" <-> "OE2" Residue "k GLU 2": "OE1" <-> "OE2" Residue "k GLU 11": "OE1" <-> "OE2" Residue "k PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 90": "OD1" <-> "OD2" Residue "k GLU 126": "OE1" <-> "OE2" Residue "k GLU 145": "OE1" <-> "OE2" Residue "l GLU 2": "OE1" <-> "OE2" Residue "l GLU 11": "OE1" <-> "OE2" Residue "l PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 90": "OD1" <-> "OD2" Residue "l GLU 126": "OE1" <-> "OE2" Residue "l GLU 145": "OE1" <-> "OE2" Residue "m GLU 2": "OE1" <-> "OE2" Residue "m GLU 11": "OE1" <-> "OE2" Residue "m PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 90": "OD1" <-> "OD2" Residue "m GLU 126": "OE1" <-> "OE2" Residue "m GLU 145": "OE1" <-> "OE2" Residue "n GLU 2": "OE1" <-> "OE2" Residue "n GLU 11": "OE1" <-> "OE2" Residue "n PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 90": "OD1" <-> "OD2" Residue "n GLU 126": "OE1" <-> "OE2" Residue "n GLU 145": "OE1" <-> "OE2" Residue "o GLU 2": "OE1" <-> "OE2" Residue "o GLU 11": "OE1" <-> "OE2" Residue "o PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 90": "OD1" <-> "OD2" Residue "o GLU 126": "OE1" <-> "OE2" Residue "o GLU 145": "OE1" <-> "OE2" Residue "p GLU 2": "OE1" <-> "OE2" Residue "p GLU 11": "OE1" <-> "OE2" Residue "p PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 90": "OD1" <-> "OD2" Residue "p GLU 126": "OE1" <-> "OE2" Residue "p GLU 145": "OE1" <-> "OE2" Residue "q GLU 2": "OE1" <-> "OE2" Residue "q GLU 11": "OE1" <-> "OE2" Residue "q PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 90": "OD1" <-> "OD2" Residue "q GLU 126": "OE1" <-> "OE2" Residue "q GLU 145": "OE1" <-> "OE2" Residue "r GLU 2": "OE1" <-> "OE2" Residue "r GLU 11": "OE1" <-> "OE2" Residue "r PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 90": "OD1" <-> "OD2" Residue "r GLU 126": "OE1" <-> "OE2" Residue "r GLU 145": "OE1" <-> "OE2" Residue "s GLU 2": "OE1" <-> "OE2" Residue "s GLU 11": "OE1" <-> "OE2" Residue "s PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 90": "OD1" <-> "OD2" Residue "s GLU 126": "OE1" <-> "OE2" Residue "s GLU 145": "OE1" <-> "OE2" Residue "t GLU 2": "OE1" <-> "OE2" Residue "t GLU 11": "OE1" <-> "OE2" Residue "t PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 90": "OD1" <-> "OD2" Residue "t GLU 126": "OE1" <-> "OE2" Residue "t GLU 145": "OE1" <-> "OE2" Residue "u GLU 2": "OE1" <-> "OE2" Residue "u GLU 11": "OE1" <-> "OE2" Residue "u PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 90": "OD1" <-> "OD2" Residue "u GLU 126": "OE1" <-> "OE2" Residue "u GLU 145": "OE1" <-> "OE2" Residue "v GLU 2": "OE1" <-> "OE2" Residue "v GLU 11": "OE1" <-> "OE2" Residue "v PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 90": "OD1" <-> "OD2" Residue "v GLU 126": "OE1" <-> "OE2" Residue "v GLU 145": "OE1" <-> "OE2" Residue "w GLU 2": "OE1" <-> "OE2" Residue "w GLU 11": "OE1" <-> "OE2" Residue "w PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 90": "OD1" <-> "OD2" Residue "w GLU 126": "OE1" <-> "OE2" Residue "w GLU 145": "OE1" <-> "OE2" Residue "x GLU 2": "OE1" <-> "OE2" Residue "x GLU 11": "OE1" <-> "OE2" Residue "x PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 90": "OD1" <-> "OD2" Residue "x GLU 126": "OE1" <-> "OE2" Residue "x GLU 145": "OE1" <-> "OE2" Time to flip residues: 0.19s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 70560 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "B" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "C" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "D" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "E" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "F" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "G" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "H" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "I" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "J" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "K" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "L" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "M" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "N" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "O" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "P" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "Q" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "R" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "S" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "T" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "U" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "V" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "W" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "X" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "Y" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "Z" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "0" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "1" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "2" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "3" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "4" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "5" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "6" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "7" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "8" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "9" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "a" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "b" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "c" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "d" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "e" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "f" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "g" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "h" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "i" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "j" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "k" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "l" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "m" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "n" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "o" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "p" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "q" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "r" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "s" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "t" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "u" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "v" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "w" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "x" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1176 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 4, 'TRANS': 149} Time building chain proxies: 27.58, per 1000 atoms: 0.39 Number of scatterers: 70560 At special positions: 0 Unit cell: (177.92, 177.92, 177.92, 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 180 16.00 O 13140 8.00 N 12540 7.00 C 44700 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: 19.09 Conformation dependent library (CDL) restraints added in 9.8 seconds 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 16680 Finding SS restraints... Secondary structure from input PDB file: 300 helices and 60 sheets defined 50.6% alpha, 17.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.02 Creating SS restraints... Processing helix chain 'A' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP A 28 " --> pdb=" O HIS A 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG A 29 " --> pdb=" O ALA A 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU A 32 " --> pdb=" O ASP A 28 " (cutoff:3.500A) Processing helix chain 'A' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU A 65 " --> pdb=" O VAL A 61 " (cutoff:3.500A) Processing helix chain 'A' and resid 87 through 107 removed outlier: 3.565A pdb=" N TYR A 91 " --> pdb=" O PRO A 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU A 95 " --> pdb=" O TYR A 91 " (cutoff:3.500A) Processing helix chain 'A' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA A 124 " --> pdb=" O THR A 120 " (cutoff:3.500A) Processing helix chain 'A' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS A 151 " --> pdb=" O ALA A 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER A 152 " --> pdb=" O ASN A 148 " (cutoff:3.500A) Processing helix chain 'B' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP B 28 " --> pdb=" O HIS B 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG B 29 " --> pdb=" O ALA B 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU B 32 " --> pdb=" O ASP B 28 " (cutoff:3.500A) Processing helix chain 'B' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU B 65 " --> pdb=" O VAL B 61 " (cutoff:3.500A) Processing helix chain 'B' and resid 87 through 107 removed outlier: 3.565A pdb=" N TYR B 91 " --> pdb=" O PRO B 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU B 95 " --> pdb=" O TYR B 91 " (cutoff:3.500A) Processing helix chain 'B' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA B 124 " --> pdb=" O THR B 120 " (cutoff:3.500A) Processing helix chain 'B' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS B 151 " --> pdb=" O ALA B 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER B 152 " --> pdb=" O ASN B 148 " (cutoff:3.500A) Processing helix chain 'C' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP C 28 " --> pdb=" O HIS C 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG C 29 " --> pdb=" O ALA C 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU C 32 " --> pdb=" O ASP C 28 " (cutoff:3.500A) Processing helix chain 'C' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU C 65 " --> pdb=" O VAL C 61 " (cutoff:3.500A) Processing helix chain 'C' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR C 91 " --> pdb=" O PRO C 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU C 95 " --> pdb=" O TYR C 91 " (cutoff:3.500A) Processing helix chain 'C' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA C 124 " --> pdb=" O THR C 120 " (cutoff:3.500A) Processing helix chain 'C' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS C 151 " --> pdb=" O ALA C 147 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER C 152 " --> pdb=" O ASN C 148 " (cutoff:3.500A) Processing helix chain 'D' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP D 28 " --> pdb=" O HIS D 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG D 29 " --> pdb=" O ALA D 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU D 32 " --> pdb=" O ASP D 28 " (cutoff:3.500A) Processing helix chain 'D' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU D 65 " --> pdb=" O VAL D 61 " (cutoff:3.500A) Processing helix chain 'D' and resid 87 through 107 removed outlier: 3.567A pdb=" N TYR D 91 " --> pdb=" O PRO D 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU D 95 " --> pdb=" O TYR D 91 " (cutoff:3.500A) Processing helix chain 'D' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA D 124 " --> pdb=" O THR D 120 " (cutoff:3.500A) Processing helix chain 'D' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS D 151 " --> pdb=" O ALA D 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER D 152 " --> pdb=" O ASN D 148 " (cutoff:3.500A) Processing helix chain 'E' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP E 28 " --> pdb=" O HIS E 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG E 29 " --> pdb=" O ALA E 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU E 32 " --> pdb=" O ASP E 28 " (cutoff:3.500A) Processing helix chain 'E' and resid 58 through 67 removed outlier: 3.615A pdb=" N GLU E 65 " --> pdb=" O VAL E 61 " (cutoff:3.500A) Processing helix chain 'E' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR E 91 " --> pdb=" O PRO E 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU E 95 " --> pdb=" O TYR E 91 " (cutoff:3.500A) Processing helix chain 'E' and resid 120 through 127 removed outlier: 3.648A pdb=" N ALA E 124 " --> pdb=" O THR E 120 " (cutoff:3.500A) Processing helix chain 'E' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS E 151 " --> pdb=" O ALA E 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER E 152 " --> pdb=" O ASN E 148 " (cutoff:3.500A) Processing helix chain 'F' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP F 28 " --> pdb=" O HIS F 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG F 29 " --> pdb=" O ALA F 25 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU F 32 " --> pdb=" O ASP F 28 " (cutoff:3.500A) Processing helix chain 'F' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU F 65 " --> pdb=" O VAL F 61 " (cutoff:3.500A) Processing helix chain 'F' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR F 91 " --> pdb=" O PRO F 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU F 95 " --> pdb=" O TYR F 91 " (cutoff:3.500A) Processing helix chain 'F' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA F 124 " --> pdb=" O THR F 120 " (cutoff:3.500A) Processing helix chain 'F' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS F 151 " --> pdb=" O ALA F 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER F 152 " --> pdb=" O ASN F 148 " (cutoff:3.500A) Processing helix chain 'G' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP G 28 " --> pdb=" O HIS G 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG G 29 " --> pdb=" O ALA G 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU G 32 " --> pdb=" O ASP G 28 " (cutoff:3.500A) Processing helix chain 'G' and resid 58 through 67 removed outlier: 3.615A pdb=" N GLU G 65 " --> pdb=" O VAL G 61 " (cutoff:3.500A) Processing helix chain 'G' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR G 91 " --> pdb=" O PRO G 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU G 95 " --> pdb=" O TYR G 91 " (cutoff:3.500A) Processing helix chain 'G' and resid 120 through 127 removed outlier: 3.648A pdb=" N ALA G 124 " --> pdb=" O THR G 120 " (cutoff:3.500A) Processing helix chain 'G' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS G 151 " --> pdb=" O ALA G 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER G 152 " --> pdb=" O ASN G 148 " (cutoff:3.500A) Processing helix chain 'H' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP H 28 " --> pdb=" O HIS H 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG H 29 " --> pdb=" O ALA H 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU H 32 " --> pdb=" O ASP H 28 " (cutoff:3.500A) Processing helix chain 'H' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU H 65 " --> pdb=" O VAL H 61 " (cutoff:3.500A) Processing helix chain 'H' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR H 91 " --> pdb=" O PRO H 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU H 95 " --> pdb=" O TYR H 91 " (cutoff:3.500A) Processing helix chain 'H' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA H 124 " --> pdb=" O THR H 120 " (cutoff:3.500A) Processing helix chain 'H' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS H 151 " --> pdb=" O ALA H 147 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER H 152 " --> pdb=" O ASN H 148 " (cutoff:3.500A) Processing helix chain 'I' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP I 28 " --> pdb=" O HIS I 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG I 29 " --> pdb=" O ALA I 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU I 32 " --> pdb=" O ASP I 28 " (cutoff:3.500A) Processing helix chain 'I' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU I 65 " --> pdb=" O VAL I 61 " (cutoff:3.500A) Processing helix chain 'I' and resid 87 through 107 removed outlier: 3.567A pdb=" N TYR I 91 " --> pdb=" O PRO I 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU I 95 " --> pdb=" O TYR I 91 " (cutoff:3.500A) Processing helix chain 'I' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA I 124 " --> pdb=" O THR I 120 " (cutoff:3.500A) Processing helix chain 'I' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS I 151 " --> pdb=" O ALA I 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER I 152 " --> pdb=" O ASN I 148 " (cutoff:3.500A) Processing helix chain 'J' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP J 28 " --> pdb=" O HIS J 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG J 29 " --> pdb=" O ALA J 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU J 32 " --> pdb=" O ASP J 28 " (cutoff:3.500A) Processing helix chain 'J' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU J 65 " --> pdb=" O VAL J 61 " (cutoff:3.500A) Processing helix chain 'J' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR J 91 " --> pdb=" O PRO J 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU J 95 " --> pdb=" O TYR J 91 " (cutoff:3.500A) Processing helix chain 'J' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA J 124 " --> pdb=" O THR J 120 " (cutoff:3.500A) Processing helix chain 'J' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS J 151 " --> pdb=" O ALA J 147 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER J 152 " --> pdb=" O ASN J 148 " (cutoff:3.500A) Processing helix chain 'K' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP K 28 " --> pdb=" O HIS K 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG K 29 " --> pdb=" O ALA K 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU K 32 " --> pdb=" O ASP K 28 " (cutoff:3.500A) Processing helix chain 'K' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU K 65 " --> pdb=" O VAL K 61 " (cutoff:3.500A) Processing helix chain 'K' and resid 87 through 107 removed outlier: 3.567A pdb=" N TYR K 91 " --> pdb=" O PRO K 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU K 95 " --> pdb=" O TYR K 91 " (cutoff:3.500A) Processing helix chain 'K' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA K 124 " --> pdb=" O THR K 120 " (cutoff:3.500A) Processing helix chain 'K' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS K 151 " --> pdb=" O ALA K 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER K 152 " --> pdb=" O ASN K 148 " (cutoff:3.500A) Processing helix chain 'L' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP L 28 " --> pdb=" O HIS L 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG L 29 " --> pdb=" O ALA L 25 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU L 32 " --> pdb=" O ASP L 28 " (cutoff:3.500A) Processing helix chain 'L' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU L 65 " --> pdb=" O VAL L 61 " (cutoff:3.500A) Processing helix chain 'L' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR L 91 " --> pdb=" O PRO L 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU L 95 " --> pdb=" O TYR L 91 " (cutoff:3.500A) Processing helix chain 'L' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA L 124 " --> pdb=" O THR L 120 " (cutoff:3.500A) Processing helix chain 'L' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS L 151 " --> pdb=" O ALA L 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER L 152 " --> pdb=" O ASN L 148 " (cutoff:3.500A) Processing helix chain 'M' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP M 28 " --> pdb=" O HIS M 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG M 29 " --> pdb=" O ALA M 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU M 32 " --> pdb=" O ASP M 28 " (cutoff:3.500A) Processing helix chain 'M' and resid 58 through 67 removed outlier: 3.615A pdb=" N GLU M 65 " --> pdb=" O VAL M 61 " (cutoff:3.500A) Processing helix chain 'M' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR M 91 " --> pdb=" O PRO M 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU M 95 " --> pdb=" O TYR M 91 " (cutoff:3.500A) Processing helix chain 'M' and resid 120 through 127 removed outlier: 3.648A pdb=" N ALA M 124 " --> pdb=" O THR M 120 " (cutoff:3.500A) Processing helix chain 'M' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS M 151 " --> pdb=" O ALA M 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER M 152 " --> pdb=" O ASN M 148 " (cutoff:3.500A) Processing helix chain 'N' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP N 28 " --> pdb=" O HIS N 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG N 29 " --> pdb=" O ALA N 25 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU N 32 " --> pdb=" O ASP N 28 " (cutoff:3.500A) Processing helix chain 'N' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU N 65 " --> pdb=" O VAL N 61 " (cutoff:3.500A) Processing helix chain 'N' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR N 91 " --> pdb=" O PRO N 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU N 95 " --> pdb=" O TYR N 91 " (cutoff:3.500A) Processing helix chain 'N' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA N 124 " --> pdb=" O THR N 120 " (cutoff:3.500A) Processing helix chain 'N' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS N 151 " --> pdb=" O ALA N 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER N 152 " --> pdb=" O ASN N 148 " (cutoff:3.500A) Processing helix chain 'O' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP O 28 " --> pdb=" O HIS O 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG O 29 " --> pdb=" O ALA O 25 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU O 32 " --> pdb=" O ASP O 28 " (cutoff:3.500A) Processing helix chain 'O' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU O 65 " --> pdb=" O VAL O 61 " (cutoff:3.500A) Processing helix chain 'O' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR O 91 " --> pdb=" O PRO O 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU O 95 " --> pdb=" O TYR O 91 " (cutoff:3.500A) Processing helix chain 'O' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA O 124 " --> pdb=" O THR O 120 " (cutoff:3.500A) Processing helix chain 'O' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS O 151 " --> pdb=" O ALA O 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER O 152 " --> pdb=" O ASN O 148 " (cutoff:3.500A) Processing helix chain 'P' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP P 28 " --> pdb=" O HIS P 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG P 29 " --> pdb=" O ALA P 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU P 32 " --> pdb=" O ASP P 28 " (cutoff:3.500A) Processing helix chain 'P' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU P 65 " --> pdb=" O VAL P 61 " (cutoff:3.500A) Processing helix chain 'P' and resid 87 through 107 removed outlier: 3.565A pdb=" N TYR P 91 " --> pdb=" O PRO P 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU P 95 " --> pdb=" O TYR P 91 " (cutoff:3.500A) Processing helix chain 'P' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA P 124 " --> pdb=" O THR P 120 " (cutoff:3.500A) Processing helix chain 'P' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS P 151 " --> pdb=" O ALA P 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER P 152 " --> pdb=" O ASN P 148 " (cutoff:3.500A) Processing helix chain 'Q' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP Q 28 " --> pdb=" O HIS Q 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG Q 29 " --> pdb=" O ALA Q 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU Q 32 " --> pdb=" O ASP Q 28 " (cutoff:3.500A) Processing helix chain 'Q' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU Q 65 " --> pdb=" O VAL Q 61 " (cutoff:3.500A) Processing helix chain 'Q' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR Q 91 " --> pdb=" O PRO Q 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU Q 95 " --> pdb=" O TYR Q 91 " (cutoff:3.500A) Processing helix chain 'Q' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA Q 124 " --> pdb=" O THR Q 120 " (cutoff:3.500A) Processing helix chain 'Q' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS Q 151 " --> pdb=" O ALA Q 147 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER Q 152 " --> pdb=" O ASN Q 148 " (cutoff:3.500A) Processing helix chain 'R' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP R 28 " --> pdb=" O HIS R 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG R 29 " --> pdb=" O ALA R 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU R 32 " --> pdb=" O ASP R 28 " (cutoff:3.500A) Processing helix chain 'R' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU R 65 " --> pdb=" O VAL R 61 " (cutoff:3.500A) Processing helix chain 'R' and resid 87 through 107 removed outlier: 3.567A pdb=" N TYR R 91 " --> pdb=" O PRO R 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU R 95 " --> pdb=" O TYR R 91 " (cutoff:3.500A) Processing helix chain 'R' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA R 124 " --> pdb=" O THR R 120 " (cutoff:3.500A) Processing helix chain 'R' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS R 151 " --> pdb=" O ALA R 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER R 152 " --> pdb=" O ASN R 148 " (cutoff:3.500A) Processing helix chain 'S' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP S 28 " --> pdb=" O HIS S 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG S 29 " --> pdb=" O ALA S 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU S 32 " --> pdb=" O ASP S 28 " (cutoff:3.500A) Processing helix chain 'S' and resid 58 through 67 removed outlier: 3.615A pdb=" N GLU S 65 " --> pdb=" O VAL S 61 " (cutoff:3.500A) Processing helix chain 'S' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR S 91 " --> pdb=" O PRO S 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU S 95 " --> pdb=" O TYR S 91 " (cutoff:3.500A) Processing helix chain 'S' and resid 120 through 127 removed outlier: 3.648A pdb=" N ALA S 124 " --> pdb=" O THR S 120 " (cutoff:3.500A) Processing helix chain 'S' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS S 151 " --> pdb=" O ALA S 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER S 152 " --> pdb=" O ASN S 148 " (cutoff:3.500A) Processing helix chain 'T' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP T 28 " --> pdb=" O HIS T 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG T 29 " --> pdb=" O ALA T 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU T 32 " --> pdb=" O ASP T 28 " (cutoff:3.500A) Processing helix chain 'T' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU T 65 " --> pdb=" O VAL T 61 " (cutoff:3.500A) Processing helix chain 'T' and resid 87 through 107 removed outlier: 3.565A pdb=" N TYR T 91 " --> pdb=" O PRO T 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU T 95 " --> pdb=" O TYR T 91 " (cutoff:3.500A) Processing helix chain 'T' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA T 124 " --> pdb=" O THR T 120 " (cutoff:3.500A) Processing helix chain 'T' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS T 151 " --> pdb=" O ALA T 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER T 152 " --> pdb=" O ASN T 148 " (cutoff:3.500A) Processing helix chain 'U' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP U 28 " --> pdb=" O HIS U 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG U 29 " --> pdb=" O ALA U 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU U 32 " --> pdb=" O ASP U 28 " (cutoff:3.500A) Processing helix chain 'U' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU U 65 " --> pdb=" O VAL U 61 " (cutoff:3.500A) Processing helix chain 'U' and resid 87 through 107 removed outlier: 3.567A pdb=" N TYR U 91 " --> pdb=" O PRO U 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU U 95 " --> pdb=" O TYR U 91 " (cutoff:3.500A) Processing helix chain 'U' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA U 124 " --> pdb=" O THR U 120 " (cutoff:3.500A) Processing helix chain 'U' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS U 151 " --> pdb=" O ALA U 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER U 152 " --> pdb=" O ASN U 148 " (cutoff:3.500A) Processing helix chain 'V' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP V 28 " --> pdb=" O HIS V 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG V 29 " --> pdb=" O ALA V 25 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU V 32 " --> pdb=" O ASP V 28 " (cutoff:3.500A) Processing helix chain 'V' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU V 65 " --> pdb=" O VAL V 61 " (cutoff:3.500A) Processing helix chain 'V' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR V 91 " --> pdb=" O PRO V 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU V 95 " --> pdb=" O TYR V 91 " (cutoff:3.500A) Processing helix chain 'V' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA V 124 " --> pdb=" O THR V 120 " (cutoff:3.500A) Processing helix chain 'V' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS V 151 " --> pdb=" O ALA V 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER V 152 " --> pdb=" O ASN V 148 " (cutoff:3.500A) Processing helix chain 'W' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP W 28 " --> pdb=" O HIS W 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG W 29 " --> pdb=" O ALA W 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU W 32 " --> pdb=" O ASP W 28 " (cutoff:3.500A) Processing helix chain 'W' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU W 65 " --> pdb=" O VAL W 61 " (cutoff:3.500A) Processing helix chain 'W' and resid 87 through 107 removed outlier: 3.565A pdb=" N TYR W 91 " --> pdb=" O PRO W 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU W 95 " --> pdb=" O TYR W 91 " (cutoff:3.500A) Processing helix chain 'W' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA W 124 " --> pdb=" O THR W 120 " (cutoff:3.500A) Processing helix chain 'W' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS W 151 " --> pdb=" O ALA W 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER W 152 " --> pdb=" O ASN W 148 " (cutoff:3.500A) Processing helix chain 'X' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP X 28 " --> pdb=" O HIS X 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG X 29 " --> pdb=" O ALA X 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU X 32 " --> pdb=" O ASP X 28 " (cutoff:3.500A) Processing helix chain 'X' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU X 65 " --> pdb=" O VAL X 61 " (cutoff:3.500A) Processing helix chain 'X' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR X 91 " --> pdb=" O PRO X 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU X 95 " --> pdb=" O TYR X 91 " (cutoff:3.500A) Processing helix chain 'X' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA X 124 " --> pdb=" O THR X 120 " (cutoff:3.500A) Processing helix chain 'X' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS X 151 " --> pdb=" O ALA X 147 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER X 152 " --> pdb=" O ASN X 148 " (cutoff:3.500A) Processing helix chain 'Y' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP Y 28 " --> pdb=" O HIS Y 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG Y 29 " --> pdb=" O ALA Y 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU Y 32 " --> pdb=" O ASP Y 28 " (cutoff:3.500A) Processing helix chain 'Y' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU Y 65 " --> pdb=" O VAL Y 61 " (cutoff:3.500A) Processing helix chain 'Y' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR Y 91 " --> pdb=" O PRO Y 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU Y 95 " --> pdb=" O TYR Y 91 " (cutoff:3.500A) Processing helix chain 'Y' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA Y 124 " --> pdb=" O THR Y 120 " (cutoff:3.500A) Processing helix chain 'Y' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS Y 151 " --> pdb=" O ALA Y 147 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER Y 152 " --> pdb=" O ASN Y 148 " (cutoff:3.500A) Processing helix chain 'Z' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP Z 28 " --> pdb=" O HIS Z 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG Z 29 " --> pdb=" O ALA Z 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU Z 32 " --> pdb=" O ASP Z 28 " (cutoff:3.500A) Processing helix chain 'Z' and resid 58 through 67 removed outlier: 3.615A pdb=" N GLU Z 65 " --> pdb=" O VAL Z 61 " (cutoff:3.500A) Processing helix chain 'Z' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR Z 91 " --> pdb=" O PRO Z 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU Z 95 " --> pdb=" O TYR Z 91 " (cutoff:3.500A) Processing helix chain 'Z' and resid 120 through 127 removed outlier: 3.648A pdb=" N ALA Z 124 " --> pdb=" O THR Z 120 " (cutoff:3.500A) Processing helix chain 'Z' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS Z 151 " --> pdb=" O ALA Z 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER Z 152 " --> pdb=" O ASN Z 148 " (cutoff:3.500A) Processing helix chain '0' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP 0 28 " --> pdb=" O HIS 0 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG 0 29 " --> pdb=" O ALA 0 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU 0 32 " --> pdb=" O ASP 0 28 " (cutoff:3.500A) Processing helix chain '0' and resid 58 through 67 removed outlier: 3.615A pdb=" N GLU 0 65 " --> pdb=" O VAL 0 61 " (cutoff:3.500A) Processing helix chain '0' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR 0 91 " --> pdb=" O PRO 0 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU 0 95 " --> pdb=" O TYR 0 91 " (cutoff:3.500A) Processing helix chain '0' and resid 120 through 127 removed outlier: 3.648A pdb=" N ALA 0 124 " --> pdb=" O THR 0 120 " (cutoff:3.500A) Processing helix chain '0' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS 0 151 " --> pdb=" O ALA 0 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER 0 152 " --> pdb=" O ASN 0 148 " (cutoff:3.500A) Processing helix chain '1' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP 1 28 " --> pdb=" O HIS 1 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG 1 29 " --> pdb=" O ALA 1 25 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU 1 32 " --> pdb=" O ASP 1 28 " (cutoff:3.500A) Processing helix chain '1' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU 1 65 " --> pdb=" O VAL 1 61 " (cutoff:3.500A) Processing helix chain '1' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR 1 91 " --> pdb=" O PRO 1 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU 1 95 " --> pdb=" O TYR 1 91 " (cutoff:3.500A) Processing helix chain '1' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA 1 124 " --> pdb=" O THR 1 120 " (cutoff:3.500A) Processing helix chain '1' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS 1 151 " --> pdb=" O ALA 1 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER 1 152 " --> pdb=" O ASN 1 148 " (cutoff:3.500A) Processing helix chain '2' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP 2 28 " --> pdb=" O HIS 2 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG 2 29 " --> pdb=" O ALA 2 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU 2 32 " --> pdb=" O ASP 2 28 " (cutoff:3.500A) Processing helix chain '2' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU 2 65 " --> pdb=" O VAL 2 61 " (cutoff:3.500A) Processing helix chain '2' and resid 87 through 107 removed outlier: 3.565A pdb=" N TYR 2 91 " --> pdb=" O PRO 2 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU 2 95 " --> pdb=" O TYR 2 91 " (cutoff:3.500A) Processing helix chain '2' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA 2 124 " --> pdb=" O THR 2 120 " (cutoff:3.500A) Processing helix chain '2' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS 2 151 " --> pdb=" O ALA 2 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER 2 152 " --> pdb=" O ASN 2 148 " (cutoff:3.500A) Processing helix chain '3' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP 3 28 " --> pdb=" O HIS 3 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG 3 29 " --> pdb=" O ALA 3 25 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU 3 32 " --> pdb=" O ASP 3 28 " (cutoff:3.500A) Processing helix chain '3' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU 3 65 " --> pdb=" O VAL 3 61 " (cutoff:3.500A) Processing helix chain '3' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR 3 91 " --> pdb=" O PRO 3 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU 3 95 " --> pdb=" O TYR 3 91 " (cutoff:3.500A) Processing helix chain '3' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA 3 124 " --> pdb=" O THR 3 120 " (cutoff:3.500A) Processing helix chain '3' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS 3 151 " --> pdb=" O ALA 3 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER 3 152 " --> pdb=" O ASN 3 148 " (cutoff:3.500A) Processing helix chain '4' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP 4 28 " --> pdb=" O HIS 4 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG 4 29 " --> pdb=" O ALA 4 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU 4 32 " --> pdb=" O ASP 4 28 " (cutoff:3.500A) Processing helix chain '4' and resid 58 through 67 removed outlier: 3.615A pdb=" N GLU 4 65 " --> pdb=" O VAL 4 61 " (cutoff:3.500A) Processing helix chain '4' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR 4 91 " --> pdb=" O PRO 4 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU 4 95 " --> pdb=" O TYR 4 91 " (cutoff:3.500A) Processing helix chain '4' and resid 120 through 127 removed outlier: 3.648A pdb=" N ALA 4 124 " --> pdb=" O THR 4 120 " (cutoff:3.500A) Processing helix chain '4' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS 4 151 " --> pdb=" O ALA 4 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER 4 152 " --> pdb=" O ASN 4 148 " (cutoff:3.500A) Processing helix chain '5' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP 5 28 " --> pdb=" O HIS 5 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG 5 29 " --> pdb=" O ALA 5 25 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU 5 32 " --> pdb=" O ASP 5 28 " (cutoff:3.500A) Processing helix chain '5' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU 5 65 " --> pdb=" O VAL 5 61 " (cutoff:3.500A) Processing helix chain '5' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR 5 91 " --> pdb=" O PRO 5 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU 5 95 " --> pdb=" O TYR 5 91 " (cutoff:3.500A) Processing helix chain '5' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA 5 124 " --> pdb=" O THR 5 120 " (cutoff:3.500A) Processing helix chain '5' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS 5 151 " --> pdb=" O ALA 5 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER 5 152 " --> pdb=" O ASN 5 148 " (cutoff:3.500A) Processing helix chain '6' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP 6 28 " --> pdb=" O HIS 6 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG 6 29 " --> pdb=" O ALA 6 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU 6 32 " --> pdb=" O ASP 6 28 " (cutoff:3.500A) Processing helix chain '6' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU 6 65 " --> pdb=" O VAL 6 61 " (cutoff:3.500A) Processing helix chain '6' and resid 87 through 107 removed outlier: 3.565A pdb=" N TYR 6 91 " --> pdb=" O PRO 6 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU 6 95 " --> pdb=" O TYR 6 91 " (cutoff:3.500A) Processing helix chain '6' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA 6 124 " --> pdb=" O THR 6 120 " (cutoff:3.500A) Processing helix chain '6' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS 6 151 " --> pdb=" O ALA 6 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER 6 152 " --> pdb=" O ASN 6 148 " (cutoff:3.500A) Processing helix chain '7' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP 7 28 " --> pdb=" O HIS 7 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG 7 29 " --> pdb=" O ALA 7 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU 7 32 " --> pdb=" O ASP 7 28 " (cutoff:3.500A) Processing helix chain '7' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU 7 65 " --> pdb=" O VAL 7 61 " (cutoff:3.500A) Processing helix chain '7' and resid 87 through 107 removed outlier: 3.567A pdb=" N TYR 7 91 " --> pdb=" O PRO 7 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU 7 95 " --> pdb=" O TYR 7 91 " (cutoff:3.500A) Processing helix chain '7' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA 7 124 " --> pdb=" O THR 7 120 " (cutoff:3.500A) Processing helix chain '7' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS 7 151 " --> pdb=" O ALA 7 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER 7 152 " --> pdb=" O ASN 7 148 " (cutoff:3.500A) Processing helix chain '8' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP 8 28 " --> pdb=" O HIS 8 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG 8 29 " --> pdb=" O ALA 8 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU 8 32 " --> pdb=" O ASP 8 28 " (cutoff:3.500A) Processing helix chain '8' and resid 58 through 67 removed outlier: 3.615A pdb=" N GLU 8 65 " --> pdb=" O VAL 8 61 " (cutoff:3.500A) Processing helix chain '8' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR 8 91 " --> pdb=" O PRO 8 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU 8 95 " --> pdb=" O TYR 8 91 " (cutoff:3.500A) Processing helix chain '8' and resid 120 through 127 removed outlier: 3.648A pdb=" N ALA 8 124 " --> pdb=" O THR 8 120 " (cutoff:3.500A) Processing helix chain '8' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS 8 151 " --> pdb=" O ALA 8 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER 8 152 " --> pdb=" O ASN 8 148 " (cutoff:3.500A) Processing helix chain '9' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP 9 28 " --> pdb=" O HIS 9 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG 9 29 " --> pdb=" O ALA 9 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU 9 32 " --> pdb=" O ASP 9 28 " (cutoff:3.500A) Processing helix chain '9' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU 9 65 " --> pdb=" O VAL 9 61 " (cutoff:3.500A) Processing helix chain '9' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR 9 91 " --> pdb=" O PRO 9 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU 9 95 " --> pdb=" O TYR 9 91 " (cutoff:3.500A) Processing helix chain '9' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA 9 124 " --> pdb=" O THR 9 120 " (cutoff:3.500A) Processing helix chain '9' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS 9 151 " --> pdb=" O ALA 9 147 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER 9 152 " --> pdb=" O ASN 9 148 " (cutoff:3.500A) Processing helix chain 'a' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP a 28 " --> pdb=" O HIS a 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG a 29 " --> pdb=" O ALA a 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU a 32 " --> pdb=" O ASP a 28 " (cutoff:3.500A) Processing helix chain 'a' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU a 65 " --> pdb=" O VAL a 61 " (cutoff:3.500A) Processing helix chain 'a' and resid 87 through 107 removed outlier: 3.567A pdb=" N TYR a 91 " --> pdb=" O PRO a 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU a 95 " --> pdb=" O TYR a 91 " (cutoff:3.500A) Processing helix chain 'a' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA a 124 " --> pdb=" O THR a 120 " (cutoff:3.500A) Processing helix chain 'a' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS a 151 " --> pdb=" O ALA a 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER a 152 " --> pdb=" O ASN a 148 " (cutoff:3.500A) Processing helix chain 'b' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP b 28 " --> pdb=" O HIS b 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG b 29 " --> pdb=" O ALA b 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU b 32 " --> pdb=" O ASP b 28 " (cutoff:3.500A) Processing helix chain 'b' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU b 65 " --> pdb=" O VAL b 61 " (cutoff:3.500A) Processing helix chain 'b' and resid 87 through 107 removed outlier: 3.567A pdb=" N TYR b 91 " --> pdb=" O PRO b 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU b 95 " --> pdb=" O TYR b 91 " (cutoff:3.500A) Processing helix chain 'b' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA b 124 " --> pdb=" O THR b 120 " (cutoff:3.500A) Processing helix chain 'b' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS b 151 " --> pdb=" O ALA b 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER b 152 " --> pdb=" O ASN b 148 " (cutoff:3.500A) Processing helix chain 'c' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP c 28 " --> pdb=" O HIS c 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG c 29 " --> pdb=" O ALA c 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU c 32 " --> pdb=" O ASP c 28 " (cutoff:3.500A) Processing helix chain 'c' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU c 65 " --> pdb=" O VAL c 61 " (cutoff:3.500A) Processing helix chain 'c' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR c 91 " --> pdb=" O PRO c 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU c 95 " --> pdb=" O TYR c 91 " (cutoff:3.500A) Processing helix chain 'c' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA c 124 " --> pdb=" O THR c 120 " (cutoff:3.500A) Processing helix chain 'c' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS c 151 " --> pdb=" O ALA c 147 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER c 152 " --> pdb=" O ASN c 148 " (cutoff:3.500A) Processing helix chain 'd' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP d 28 " --> pdb=" O HIS d 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG d 29 " --> pdb=" O ALA d 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU d 32 " --> pdb=" O ASP d 28 " (cutoff:3.500A) Processing helix chain 'd' and resid 58 through 67 removed outlier: 3.615A pdb=" N GLU d 65 " --> pdb=" O VAL d 61 " (cutoff:3.500A) Processing helix chain 'd' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR d 91 " --> pdb=" O PRO d 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU d 95 " --> pdb=" O TYR d 91 " (cutoff:3.500A) Processing helix chain 'd' and resid 120 through 127 removed outlier: 3.648A pdb=" N ALA d 124 " --> pdb=" O THR d 120 " (cutoff:3.500A) Processing helix chain 'd' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS d 151 " --> pdb=" O ALA d 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER d 152 " --> pdb=" O ASN d 148 " (cutoff:3.500A) Processing helix chain 'e' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP e 28 " --> pdb=" O HIS e 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG e 29 " --> pdb=" O ALA e 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU e 32 " --> pdb=" O ASP e 28 " (cutoff:3.500A) Processing helix chain 'e' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU e 65 " --> pdb=" O VAL e 61 " (cutoff:3.500A) Processing helix chain 'e' and resid 87 through 107 removed outlier: 3.565A pdb=" N TYR e 91 " --> pdb=" O PRO e 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU e 95 " --> pdb=" O TYR e 91 " (cutoff:3.500A) Processing helix chain 'e' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA e 124 " --> pdb=" O THR e 120 " (cutoff:3.500A) Processing helix chain 'e' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS e 151 " --> pdb=" O ALA e 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER e 152 " --> pdb=" O ASN e 148 " (cutoff:3.500A) Processing helix chain 'f' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP f 28 " --> pdb=" O HIS f 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG f 29 " --> pdb=" O ALA f 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU f 32 " --> pdb=" O ASP f 28 " (cutoff:3.500A) Processing helix chain 'f' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU f 65 " --> pdb=" O VAL f 61 " (cutoff:3.500A) Processing helix chain 'f' and resid 87 through 107 removed outlier: 3.565A pdb=" N TYR f 91 " --> pdb=" O PRO f 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU f 95 " --> pdb=" O TYR f 91 " (cutoff:3.500A) Processing helix chain 'f' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA f 124 " --> pdb=" O THR f 120 " (cutoff:3.500A) Processing helix chain 'f' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS f 151 " --> pdb=" O ALA f 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER f 152 " --> pdb=" O ASN f 148 " (cutoff:3.500A) Processing helix chain 'g' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP g 28 " --> pdb=" O HIS g 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG g 29 " --> pdb=" O ALA g 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU g 32 " --> pdb=" O ASP g 28 " (cutoff:3.500A) Processing helix chain 'g' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU g 65 " --> pdb=" O VAL g 61 " (cutoff:3.500A) Processing helix chain 'g' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR g 91 " --> pdb=" O PRO g 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU g 95 " --> pdb=" O TYR g 91 " (cutoff:3.500A) Processing helix chain 'g' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA g 124 " --> pdb=" O THR g 120 " (cutoff:3.500A) Processing helix chain 'g' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS g 151 " --> pdb=" O ALA g 147 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER g 152 " --> pdb=" O ASN g 148 " (cutoff:3.500A) Processing helix chain 'h' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP h 28 " --> pdb=" O HIS h 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG h 29 " --> pdb=" O ALA h 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU h 32 " --> pdb=" O ASP h 28 " (cutoff:3.500A) Processing helix chain 'h' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU h 65 " --> pdb=" O VAL h 61 " (cutoff:3.500A) Processing helix chain 'h' and resid 87 through 107 removed outlier: 3.567A pdb=" N TYR h 91 " --> pdb=" O PRO h 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU h 95 " --> pdb=" O TYR h 91 " (cutoff:3.500A) Processing helix chain 'h' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA h 124 " --> pdb=" O THR h 120 " (cutoff:3.500A) Processing helix chain 'h' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS h 151 " --> pdb=" O ALA h 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER h 152 " --> pdb=" O ASN h 148 " (cutoff:3.500A) Processing helix chain 'i' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP i 28 " --> pdb=" O HIS i 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG i 29 " --> pdb=" O ALA i 25 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU i 32 " --> pdb=" O ASP i 28 " (cutoff:3.500A) Processing helix chain 'i' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU i 65 " --> pdb=" O VAL i 61 " (cutoff:3.500A) Processing helix chain 'i' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR i 91 " --> pdb=" O PRO i 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU i 95 " --> pdb=" O TYR i 91 " (cutoff:3.500A) Processing helix chain 'i' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA i 124 " --> pdb=" O THR i 120 " (cutoff:3.500A) Processing helix chain 'i' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS i 151 " --> pdb=" O ALA i 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER i 152 " --> pdb=" O ASN i 148 " (cutoff:3.500A) Processing helix chain 'j' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP j 28 " --> pdb=" O HIS j 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG j 29 " --> pdb=" O ALA j 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU j 32 " --> pdb=" O ASP j 28 " (cutoff:3.500A) Processing helix chain 'j' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU j 65 " --> pdb=" O VAL j 61 " (cutoff:3.500A) Processing helix chain 'j' and resid 87 through 107 removed outlier: 3.565A pdb=" N TYR j 91 " --> pdb=" O PRO j 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU j 95 " --> pdb=" O TYR j 91 " (cutoff:3.500A) Processing helix chain 'j' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA j 124 " --> pdb=" O THR j 120 " (cutoff:3.500A) Processing helix chain 'j' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS j 151 " --> pdb=" O ALA j 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER j 152 " --> pdb=" O ASN j 148 " (cutoff:3.500A) Processing helix chain 'k' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP k 28 " --> pdb=" O HIS k 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG k 29 " --> pdb=" O ALA k 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU k 32 " --> pdb=" O ASP k 28 " (cutoff:3.500A) Processing helix chain 'k' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU k 65 " --> pdb=" O VAL k 61 " (cutoff:3.500A) Processing helix chain 'k' and resid 87 through 107 removed outlier: 3.567A pdb=" N TYR k 91 " --> pdb=" O PRO k 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU k 95 " --> pdb=" O TYR k 91 " (cutoff:3.500A) Processing helix chain 'k' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA k 124 " --> pdb=" O THR k 120 " (cutoff:3.500A) Processing helix chain 'k' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS k 151 " --> pdb=" O ALA k 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER k 152 " --> pdb=" O ASN k 148 " (cutoff:3.500A) Processing helix chain 'l' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP l 28 " --> pdb=" O HIS l 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG l 29 " --> pdb=" O ALA l 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU l 32 " --> pdb=" O ASP l 28 " (cutoff:3.500A) Processing helix chain 'l' and resid 58 through 67 removed outlier: 3.615A pdb=" N GLU l 65 " --> pdb=" O VAL l 61 " (cutoff:3.500A) Processing helix chain 'l' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR l 91 " --> pdb=" O PRO l 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU l 95 " --> pdb=" O TYR l 91 " (cutoff:3.500A) Processing helix chain 'l' and resid 120 through 127 removed outlier: 3.648A pdb=" N ALA l 124 " --> pdb=" O THR l 120 " (cutoff:3.500A) Processing helix chain 'l' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS l 151 " --> pdb=" O ALA l 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER l 152 " --> pdb=" O ASN l 148 " (cutoff:3.500A) Processing helix chain 'm' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP m 28 " --> pdb=" O HIS m 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG m 29 " --> pdb=" O ALA m 25 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU m 32 " --> pdb=" O ASP m 28 " (cutoff:3.500A) Processing helix chain 'm' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU m 65 " --> pdb=" O VAL m 61 " (cutoff:3.500A) Processing helix chain 'm' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR m 91 " --> pdb=" O PRO m 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU m 95 " --> pdb=" O TYR m 91 " (cutoff:3.500A) Processing helix chain 'm' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA m 124 " --> pdb=" O THR m 120 " (cutoff:3.500A) Processing helix chain 'm' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS m 151 " --> pdb=" O ALA m 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER m 152 " --> pdb=" O ASN m 148 " (cutoff:3.500A) Processing helix chain 'n' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP n 28 " --> pdb=" O HIS n 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG n 29 " --> pdb=" O ALA n 25 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU n 32 " --> pdb=" O ASP n 28 " (cutoff:3.500A) Processing helix chain 'n' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU n 65 " --> pdb=" O VAL n 61 " (cutoff:3.500A) Processing helix chain 'n' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR n 91 " --> pdb=" O PRO n 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU n 95 " --> pdb=" O TYR n 91 " (cutoff:3.500A) Processing helix chain 'n' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA n 124 " --> pdb=" O THR n 120 " (cutoff:3.500A) Processing helix chain 'n' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS n 151 " --> pdb=" O ALA n 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER n 152 " --> pdb=" O ASN n 148 " (cutoff:3.500A) Processing helix chain 'o' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP o 28 " --> pdb=" O HIS o 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG o 29 " --> pdb=" O ALA o 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU o 32 " --> pdb=" O ASP o 28 " (cutoff:3.500A) Processing helix chain 'o' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU o 65 " --> pdb=" O VAL o 61 " (cutoff:3.500A) Processing helix chain 'o' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR o 91 " --> pdb=" O PRO o 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU o 95 " --> pdb=" O TYR o 91 " (cutoff:3.500A) Processing helix chain 'o' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA o 124 " --> pdb=" O THR o 120 " (cutoff:3.500A) Processing helix chain 'o' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS o 151 " --> pdb=" O ALA o 147 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER o 152 " --> pdb=" O ASN o 148 " (cutoff:3.500A) Processing helix chain 'p' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP p 28 " --> pdb=" O HIS p 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG p 29 " --> pdb=" O ALA p 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU p 32 " --> pdb=" O ASP p 28 " (cutoff:3.500A) Processing helix chain 'p' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU p 65 " --> pdb=" O VAL p 61 " (cutoff:3.500A) Processing helix chain 'p' and resid 87 through 107 removed outlier: 3.567A pdb=" N TYR p 91 " --> pdb=" O PRO p 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU p 95 " --> pdb=" O TYR p 91 " (cutoff:3.500A) Processing helix chain 'p' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA p 124 " --> pdb=" O THR p 120 " (cutoff:3.500A) Processing helix chain 'p' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS p 151 " --> pdb=" O ALA p 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER p 152 " --> pdb=" O ASN p 148 " (cutoff:3.500A) Processing helix chain 'q' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP q 28 " --> pdb=" O HIS q 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG q 29 " --> pdb=" O ALA q 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU q 32 " --> pdb=" O ASP q 28 " (cutoff:3.500A) Processing helix chain 'q' and resid 58 through 67 removed outlier: 3.615A pdb=" N GLU q 65 " --> pdb=" O VAL q 61 " (cutoff:3.500A) Processing helix chain 'q' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR q 91 " --> pdb=" O PRO q 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU q 95 " --> pdb=" O TYR q 91 " (cutoff:3.500A) Processing helix chain 'q' and resid 120 through 127 removed outlier: 3.648A pdb=" N ALA q 124 " --> pdb=" O THR q 120 " (cutoff:3.500A) Processing helix chain 'q' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS q 151 " --> pdb=" O ALA q 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER q 152 " --> pdb=" O ASN q 148 " (cutoff:3.500A) Processing helix chain 'r' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP r 28 " --> pdb=" O HIS r 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG r 29 " --> pdb=" O ALA r 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU r 32 " --> pdb=" O ASP r 28 " (cutoff:3.500A) Processing helix chain 'r' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU r 65 " --> pdb=" O VAL r 61 " (cutoff:3.500A) Processing helix chain 'r' and resid 87 through 107 removed outlier: 3.565A pdb=" N TYR r 91 " --> pdb=" O PRO r 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU r 95 " --> pdb=" O TYR r 91 " (cutoff:3.500A) Processing helix chain 'r' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA r 124 " --> pdb=" O THR r 120 " (cutoff:3.500A) Processing helix chain 'r' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS r 151 " --> pdb=" O ALA r 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER r 152 " --> pdb=" O ASN r 148 " (cutoff:3.500A) Processing helix chain 's' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP s 28 " --> pdb=" O HIS s 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG s 29 " --> pdb=" O ALA s 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU s 32 " --> pdb=" O ASP s 28 " (cutoff:3.500A) Processing helix chain 's' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU s 65 " --> pdb=" O VAL s 61 " (cutoff:3.500A) Processing helix chain 's' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR s 91 " --> pdb=" O PRO s 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU s 95 " --> pdb=" O TYR s 91 " (cutoff:3.500A) Processing helix chain 's' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA s 124 " --> pdb=" O THR s 120 " (cutoff:3.500A) Processing helix chain 's' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS s 151 " --> pdb=" O ALA s 147 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER s 152 " --> pdb=" O ASN s 148 " (cutoff:3.500A) Processing helix chain 't' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP t 28 " --> pdb=" O HIS t 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG t 29 " --> pdb=" O ALA t 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU t 32 " --> pdb=" O ASP t 28 " (cutoff:3.500A) Processing helix chain 't' and resid 58 through 67 removed outlier: 3.615A pdb=" N GLU t 65 " --> pdb=" O VAL t 61 " (cutoff:3.500A) Processing helix chain 't' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR t 91 " --> pdb=" O PRO t 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU t 95 " --> pdb=" O TYR t 91 " (cutoff:3.500A) Processing helix chain 't' and resid 120 through 127 removed outlier: 3.648A pdb=" N ALA t 124 " --> pdb=" O THR t 120 " (cutoff:3.500A) Processing helix chain 't' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS t 151 " --> pdb=" O ALA t 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER t 152 " --> pdb=" O ASN t 148 " (cutoff:3.500A) Processing helix chain 'u' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP u 28 " --> pdb=" O HIS u 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG u 29 " --> pdb=" O ALA u 25 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU u 32 " --> pdb=" O ASP u 28 " (cutoff:3.500A) Processing helix chain 'u' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU u 65 " --> pdb=" O VAL u 61 " (cutoff:3.500A) Processing helix chain 'u' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR u 91 " --> pdb=" O PRO u 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU u 95 " --> pdb=" O TYR u 91 " (cutoff:3.500A) Processing helix chain 'u' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA u 124 " --> pdb=" O THR u 120 " (cutoff:3.500A) Processing helix chain 'u' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS u 151 " --> pdb=" O ALA u 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER u 152 " --> pdb=" O ASN u 148 " (cutoff:3.500A) Processing helix chain 'v' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP v 28 " --> pdb=" O HIS v 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG v 29 " --> pdb=" O ALA v 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU v 32 " --> pdb=" O ASP v 28 " (cutoff:3.500A) Processing helix chain 'v' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU v 65 " --> pdb=" O VAL v 61 " (cutoff:3.500A) Processing helix chain 'v' and resid 87 through 107 removed outlier: 3.566A pdb=" N TYR v 91 " --> pdb=" O PRO v 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU v 95 " --> pdb=" O TYR v 91 " (cutoff:3.500A) Processing helix chain 'v' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA v 124 " --> pdb=" O THR v 120 " (cutoff:3.500A) Processing helix chain 'v' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS v 151 " --> pdb=" O ALA v 147 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER v 152 " --> pdb=" O ASN v 148 " (cutoff:3.500A) Processing helix chain 'w' and resid 23 through 41 removed outlier: 3.535A pdb=" N ASP w 28 " --> pdb=" O HIS w 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG w 29 " --> pdb=" O ALA w 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU w 32 " --> pdb=" O ASP w 28 " (cutoff:3.500A) Processing helix chain 'w' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU w 65 " --> pdb=" O VAL w 61 " (cutoff:3.500A) Processing helix chain 'w' and resid 87 through 107 removed outlier: 3.567A pdb=" N TYR w 91 " --> pdb=" O PRO w 87 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU w 95 " --> pdb=" O TYR w 91 " (cutoff:3.500A) Processing helix chain 'w' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA w 124 " --> pdb=" O THR w 120 " (cutoff:3.500A) Processing helix chain 'w' and resid 134 through 153 removed outlier: 3.887A pdb=" N LYS w 151 " --> pdb=" O ALA w 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER w 152 " --> pdb=" O ASN w 148 " (cutoff:3.500A) Processing helix chain 'x' and resid 23 through 41 removed outlier: 3.534A pdb=" N ASP x 28 " --> pdb=" O HIS x 24 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG x 29 " --> pdb=" O ALA x 25 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU x 32 " --> pdb=" O ASP x 28 " (cutoff:3.500A) Processing helix chain 'x' and resid 58 through 67 removed outlier: 3.614A pdb=" N GLU x 65 " --> pdb=" O VAL x 61 " (cutoff:3.500A) Processing helix chain 'x' and resid 87 through 107 removed outlier: 3.565A pdb=" N TYR x 91 " --> pdb=" O PRO x 87 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU x 95 " --> pdb=" O TYR x 91 " (cutoff:3.500A) Processing helix chain 'x' and resid 120 through 127 removed outlier: 3.647A pdb=" N ALA x 124 " --> pdb=" O THR x 120 " (cutoff:3.500A) Processing helix chain 'x' and resid 134 through 153 removed outlier: 3.888A pdb=" N LYS x 151 " --> pdb=" O ALA x 147 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER x 152 " --> pdb=" O ASN x 148 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU A 2 " --> pdb=" O LEU M 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG M 52 " --> pdb=" O GLU A 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR A 4 " --> pdb=" O ARG M 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE M 15 " --> pdb=" O THR M 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL M 51 " --> pdb=" O PHE M 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE M 17 " --> pdb=" O VAL M 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL M 53 " --> pdb=" O ILE M 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA M 19 " --> pdb=" O VAL M 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL M 80 " --> pdb=" O SER M 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY M 79 " --> pdb=" O GLY M 114 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 111 through 118 removed outlier: 3.534A pdb=" N GLY A 79 " --> pdb=" O GLY A 114 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N VAL A 80 " --> pdb=" O SER A 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE A 15 " --> pdb=" O THR A 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL A 51 " --> pdb=" O PHE A 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE A 17 " --> pdb=" O VAL A 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL A 53 " --> pdb=" O ILE A 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA A 19 " --> pdb=" O VAL A 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU J 2 " --> pdb=" O ILE A 48 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU B 2 " --> pdb=" O LEU E 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG E 52 " --> pdb=" O GLU B 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR B 4 " --> pdb=" O ARG E 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE E 15 " --> pdb=" O THR E 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL E 51 " --> pdb=" O PHE E 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE E 17 " --> pdb=" O VAL E 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL E 53 " --> pdb=" O ILE E 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA E 19 " --> pdb=" O VAL E 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL E 80 " --> pdb=" O SER E 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY E 79 " --> pdb=" O GLY E 114 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 111 through 118 removed outlier: 3.534A pdb=" N GLY B 79 " --> pdb=" O GLY B 114 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N VAL B 80 " --> pdb=" O SER B 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE B 15 " --> pdb=" O THR B 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL B 51 " --> pdb=" O PHE B 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE B 17 " --> pdb=" O VAL B 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL B 53 " --> pdb=" O ILE B 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA B 19 " --> pdb=" O VAL B 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU Y 2 " --> pdb=" O ILE B 48 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'C' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU C 2 " --> pdb=" O LEU W 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG W 52 " --> pdb=" O GLU C 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR C 4 " --> pdb=" O ARG W 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE W 15 " --> pdb=" O THR W 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL W 51 " --> pdb=" O PHE W 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE W 17 " --> pdb=" O VAL W 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL W 53 " --> pdb=" O ILE W 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA W 19 " --> pdb=" O VAL W 53 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N VAL W 80 " --> pdb=" O SER W 20 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY W 79 " --> pdb=" O GLY W 114 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'C' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY C 79 " --> pdb=" O GLY C 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL C 80 " --> pdb=" O SER C 20 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE C 15 " --> pdb=" O THR C 49 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N VAL C 51 " --> pdb=" O PHE C 15 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ILE C 17 " --> pdb=" O VAL C 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL C 53 " --> pdb=" O ILE C 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA C 19 " --> pdb=" O VAL C 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU L 2 " --> pdb=" O ILE C 48 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'D' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU D 2 " --> pdb=" O LEU 1 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG 1 52 " --> pdb=" O GLU D 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR D 4 " --> pdb=" O ARG 1 52 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE 1 15 " --> pdb=" O THR 1 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL 1 51 " --> pdb=" O PHE 1 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE 1 17 " --> pdb=" O VAL 1 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL 1 53 " --> pdb=" O ILE 1 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA 1 19 " --> pdb=" O VAL 1 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL 1 80 " --> pdb=" O SER 1 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY 1 79 " --> pdb=" O GLY 1 114 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'D' and resid 111 through 118 removed outlier: 3.534A pdb=" N GLY D 79 " --> pdb=" O GLY D 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL D 80 " --> pdb=" O SER D 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE D 15 " --> pdb=" O THR D 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL D 51 " --> pdb=" O PHE D 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE D 17 " --> pdb=" O VAL D 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL D 53 " --> pdb=" O ILE D 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA D 19 " --> pdb=" O VAL D 53 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU G 2 " --> pdb=" O ILE D 48 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'E' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU E 2 " --> pdb=" O LEU a 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG a 52 " --> pdb=" O GLU E 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR E 4 " --> pdb=" O ARG a 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE a 15 " --> pdb=" O THR a 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL a 51 " --> pdb=" O PHE a 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE a 17 " --> pdb=" O VAL a 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL a 53 " --> pdb=" O ILE a 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA a 19 " --> pdb=" O VAL a 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL a 80 " --> pdb=" O SER a 20 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY a 79 " --> pdb=" O GLY a 114 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'F' and resid 2 through 4 removed outlier: 6.297A pdb=" N GLU F 2 " --> pdb=" O LEU Q 50 " (cutoff:3.500A) removed outlier: 7.817A pdb=" N ARG Q 52 " --> pdb=" O GLU F 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR F 4 " --> pdb=" O ARG Q 52 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE Q 15 " --> pdb=" O THR Q 49 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N VAL Q 51 " --> pdb=" O PHE Q 15 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ILE Q 17 " --> pdb=" O VAL Q 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL Q 53 " --> pdb=" O ILE Q 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA Q 19 " --> pdb=" O VAL Q 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL Q 80 " --> pdb=" O SER Q 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY Q 79 " --> pdb=" O GLY Q 114 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'F' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY F 79 " --> pdb=" O GLY F 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL F 80 " --> pdb=" O SER F 20 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE F 15 " --> pdb=" O THR F 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL F 51 " --> pdb=" O PHE F 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE F 17 " --> pdb=" O VAL F 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL F 53 " --> pdb=" O ILE F 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA F 19 " --> pdb=" O VAL F 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU I 2 " --> pdb=" O ILE F 48 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'G' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY G 79 " --> pdb=" O GLY G 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL G 80 " --> pdb=" O SER G 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE G 15 " --> pdb=" O THR G 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL G 51 " --> pdb=" O PHE G 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE G 17 " --> pdb=" O VAL G 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL G 53 " --> pdb=" O ILE G 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA G 19 " --> pdb=" O VAL G 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU 6 2 " --> pdb=" O ILE G 48 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'H' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU H 2 " --> pdb=" O LEU P 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG P 52 " --> pdb=" O GLU H 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR H 4 " --> pdb=" O ARG P 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE P 15 " --> pdb=" O THR P 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL P 51 " --> pdb=" O PHE P 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE P 17 " --> pdb=" O VAL P 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL P 53 " --> pdb=" O ILE P 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA P 19 " --> pdb=" O VAL P 53 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N VAL P 80 " --> pdb=" O SER P 20 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY P 79 " --> pdb=" O GLY P 114 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'H' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY H 79 " --> pdb=" O GLY H 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL H 80 " --> pdb=" O SER H 20 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE H 15 " --> pdb=" O THR H 49 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N VAL H 51 " --> pdb=" O PHE H 15 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ILE H 17 " --> pdb=" O VAL H 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL H 53 " --> pdb=" O ILE H 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA H 19 " --> pdb=" O VAL H 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU 5 2 " --> pdb=" O ILE H 48 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'I' and resid 111 through 118 removed outlier: 3.534A pdb=" N GLY I 79 " --> pdb=" O GLY I 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL I 80 " --> pdb=" O SER I 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE I 15 " --> pdb=" O THR I 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL I 51 " --> pdb=" O PHE I 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE I 17 " --> pdb=" O VAL I 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL I 53 " --> pdb=" O ILE I 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA I 19 " --> pdb=" O VAL I 53 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU 4 2 " --> pdb=" O ILE I 48 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'J' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY J 79 " --> pdb=" O GLY J 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL J 80 " --> pdb=" O SER J 20 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE J 15 " --> pdb=" O THR J 49 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N VAL J 51 " --> pdb=" O PHE J 15 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ILE J 17 " --> pdb=" O VAL J 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL J 53 " --> pdb=" O ILE J 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA J 19 " --> pdb=" O VAL J 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU 3 2 " --> pdb=" O ILE J 48 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'K' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU K 2 " --> pdb=" O LEU i 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG i 52 " --> pdb=" O GLU K 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR K 4 " --> pdb=" O ARG i 52 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE i 15 " --> pdb=" O THR i 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL i 51 " --> pdb=" O PHE i 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE i 17 " --> pdb=" O VAL i 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL i 53 " --> pdb=" O ILE i 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA i 19 " --> pdb=" O VAL i 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL i 80 " --> pdb=" O SER i 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY i 79 " --> pdb=" O GLY i 114 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'K' and resid 111 through 118 removed outlier: 3.534A pdb=" N GLY K 79 " --> pdb=" O GLY K 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL K 80 " --> pdb=" O SER K 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE K 15 " --> pdb=" O THR K 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL K 51 " --> pdb=" O PHE K 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE K 17 " --> pdb=" O VAL K 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL K 53 " --> pdb=" O ILE K 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA K 19 " --> pdb=" O VAL K 53 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU S 2 " --> pdb=" O ILE K 48 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'L' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY L 79 " --> pdb=" O GLY L 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL L 80 " --> pdb=" O SER L 20 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE L 15 " --> pdb=" O THR L 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL L 51 " --> pdb=" O PHE L 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE L 17 " --> pdb=" O VAL L 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL L 53 " --> pdb=" O ILE L 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA L 19 " --> pdb=" O VAL L 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU b 2 " --> pdb=" O ILE L 48 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'M' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU M 2 " --> pdb=" O LEU h 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG h 52 " --> pdb=" O GLU M 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR M 4 " --> pdb=" O ARG h 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE h 15 " --> pdb=" O THR h 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL h 51 " --> pdb=" O PHE h 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE h 17 " --> pdb=" O VAL h 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL h 53 " --> pdb=" O ILE h 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA h 19 " --> pdb=" O VAL h 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL h 80 " --> pdb=" O SER h 20 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY h 79 " --> pdb=" O GLY h 114 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'N' and resid 2 through 4 removed outlier: 6.297A pdb=" N GLU N 2 " --> pdb=" O LEU X 50 " (cutoff:3.500A) removed outlier: 7.817A pdb=" N ARG X 52 " --> pdb=" O GLU N 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR N 4 " --> pdb=" O ARG X 52 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE X 15 " --> pdb=" O THR X 49 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N VAL X 51 " --> pdb=" O PHE X 15 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ILE X 17 " --> pdb=" O VAL X 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL X 53 " --> pdb=" O ILE X 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA X 19 " --> pdb=" O VAL X 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL X 80 " --> pdb=" O SER X 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY X 79 " --> pdb=" O GLY X 114 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'N' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY N 79 " --> pdb=" O GLY N 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL N 80 " --> pdb=" O SER N 20 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE N 15 " --> pdb=" O THR N 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL N 51 " --> pdb=" O PHE N 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE N 17 " --> pdb=" O VAL N 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL N 53 " --> pdb=" O ILE N 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA N 19 " --> pdb=" O VAL N 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU R 2 " --> pdb=" O ILE N 48 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'O' and resid 2 through 4 removed outlier: 6.297A pdb=" N GLU O 2 " --> pdb=" O LEU 9 50 " (cutoff:3.500A) removed outlier: 7.817A pdb=" N ARG 9 52 " --> pdb=" O GLU O 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR O 4 " --> pdb=" O ARG 9 52 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE 9 15 " --> pdb=" O THR 9 49 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N VAL 9 51 " --> pdb=" O PHE 9 15 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ILE 9 17 " --> pdb=" O VAL 9 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL 9 53 " --> pdb=" O ILE 9 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA 9 19 " --> pdb=" O VAL 9 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL 9 80 " --> pdb=" O SER 9 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY 9 79 " --> pdb=" O GLY 9 114 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'O' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY O 79 " --> pdb=" O GLY O 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL O 80 " --> pdb=" O SER O 20 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE O 15 " --> pdb=" O THR O 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL O 51 " --> pdb=" O PHE O 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE O 17 " --> pdb=" O VAL O 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL O 53 " --> pdb=" O ILE O 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA O 19 " --> pdb=" O VAL O 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU 7 2 " --> pdb=" O ILE O 48 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'P' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU P 2 " --> pdb=" O LEU l 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG l 52 " --> pdb=" O GLU P 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR P 4 " --> pdb=" O ARG l 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE l 15 " --> pdb=" O THR l 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL l 51 " --> pdb=" O PHE l 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE l 17 " --> pdb=" O VAL l 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL l 53 " --> pdb=" O ILE l 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA l 19 " --> pdb=" O VAL l 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL l 80 " --> pdb=" O SER l 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY l 79 " --> pdb=" O GLY l 114 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'Q' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU Q 2 " --> pdb=" O LEU j 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG j 52 " --> pdb=" O GLU Q 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR Q 4 " --> pdb=" O ARG j 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE j 15 " --> pdb=" O THR j 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL j 51 " --> pdb=" O PHE j 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE j 17 " --> pdb=" O VAL j 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL j 53 " --> pdb=" O ILE j 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA j 19 " --> pdb=" O VAL j 53 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N VAL j 80 " --> pdb=" O SER j 20 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY j 79 " --> pdb=" O GLY j 114 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'R' and resid 111 through 118 removed outlier: 3.534A pdb=" N GLY R 79 " --> pdb=" O GLY R 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL R 80 " --> pdb=" O SER R 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE R 15 " --> pdb=" O THR R 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL R 51 " --> pdb=" O PHE R 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE R 17 " --> pdb=" O VAL R 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL R 53 " --> pdb=" O ILE R 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA R 19 " --> pdb=" O VAL R 53 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU Z 2 " --> pdb=" O ILE R 48 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'S' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY S 79 " --> pdb=" O GLY S 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL S 80 " --> pdb=" O SER S 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE S 15 " --> pdb=" O THR S 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL S 51 " --> pdb=" O PHE S 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE S 17 " --> pdb=" O VAL S 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL S 53 " --> pdb=" O ILE S 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA S 19 " --> pdb=" O VAL S 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU e 2 " --> pdb=" O ILE S 48 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'T' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU T 2 " --> pdb=" O LEU 0 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG 0 52 " --> pdb=" O GLU T 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR T 4 " --> pdb=" O ARG 0 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE 0 15 " --> pdb=" O THR 0 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL 0 51 " --> pdb=" O PHE 0 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE 0 17 " --> pdb=" O VAL 0 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL 0 53 " --> pdb=" O ILE 0 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA 0 19 " --> pdb=" O VAL 0 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL 0 80 " --> pdb=" O SER 0 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY 0 79 " --> pdb=" O GLY 0 114 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'T' and resid 111 through 118 removed outlier: 3.534A pdb=" N GLY T 79 " --> pdb=" O GLY T 114 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N VAL T 80 " --> pdb=" O SER T 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE T 15 " --> pdb=" O THR T 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL T 51 " --> pdb=" O PHE T 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE T 17 " --> pdb=" O VAL T 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL T 53 " --> pdb=" O ILE T 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA T 19 " --> pdb=" O VAL T 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU c 2 " --> pdb=" O ILE T 48 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'U' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU U 2 " --> pdb=" O LEU V 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG V 52 " --> pdb=" O GLU U 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR U 4 " --> pdb=" O ARG V 52 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE V 15 " --> pdb=" O THR V 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL V 51 " --> pdb=" O PHE V 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE V 17 " --> pdb=" O VAL V 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL V 53 " --> pdb=" O ILE V 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA V 19 " --> pdb=" O VAL V 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL V 80 " --> pdb=" O SER V 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY V 79 " --> pdb=" O GLY V 114 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'U' and resid 111 through 118 removed outlier: 3.534A pdb=" N GLY U 79 " --> pdb=" O GLY U 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL U 80 " --> pdb=" O SER U 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE U 15 " --> pdb=" O THR U 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL U 51 " --> pdb=" O PHE U 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE U 17 " --> pdb=" O VAL U 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL U 53 " --> pdb=" O ILE U 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA U 19 " --> pdb=" O VAL U 53 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU d 2 " --> pdb=" O ILE U 48 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'V' and resid 2 through 4 removed outlier: 6.297A pdb=" N GLU V 2 " --> pdb=" O LEU g 50 " (cutoff:3.500A) removed outlier: 7.817A pdb=" N ARG g 52 " --> pdb=" O GLU V 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR V 4 " --> pdb=" O ARG g 52 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE g 15 " --> pdb=" O THR g 49 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N VAL g 51 " --> pdb=" O PHE g 15 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ILE g 17 " --> pdb=" O VAL g 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL g 53 " --> pdb=" O ILE g 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA g 19 " --> pdb=" O VAL g 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL g 80 " --> pdb=" O SER g 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY g 79 " --> pdb=" O GLY g 114 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'W' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU W 2 " --> pdb=" O LEU q 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG q 52 " --> pdb=" O GLU W 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR W 4 " --> pdb=" O ARG q 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE q 15 " --> pdb=" O THR q 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL q 51 " --> pdb=" O PHE q 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE q 17 " --> pdb=" O VAL q 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL q 53 " --> pdb=" O ILE q 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA q 19 " --> pdb=" O VAL q 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL q 80 " --> pdb=" O SER q 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY q 79 " --> pdb=" O GLY q 114 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'X' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU X 2 " --> pdb=" O LEU 2 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG 2 52 " --> pdb=" O GLU X 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR X 4 " --> pdb=" O ARG 2 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE 2 15 " --> pdb=" O THR 2 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL 2 51 " --> pdb=" O PHE 2 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE 2 17 " --> pdb=" O VAL 2 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL 2 53 " --> pdb=" O ILE 2 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA 2 19 " --> pdb=" O VAL 2 53 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N VAL 2 80 " --> pdb=" O SER 2 20 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY 2 79 " --> pdb=" O GLY 2 114 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'Y' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY Y 79 " --> pdb=" O GLY Y 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL Y 80 " --> pdb=" O SER Y 20 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE Y 15 " --> pdb=" O THR Y 49 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N VAL Y 51 " --> pdb=" O PHE Y 15 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ILE Y 17 " --> pdb=" O VAL Y 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL Y 53 " --> pdb=" O ILE Y 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA Y 19 " --> pdb=" O VAL Y 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU m 2 " --> pdb=" O ILE Y 48 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'Z' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY Z 79 " --> pdb=" O GLY Z 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL Z 80 " --> pdb=" O SER Z 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE Z 15 " --> pdb=" O THR Z 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL Z 51 " --> pdb=" O PHE Z 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE Z 17 " --> pdb=" O VAL Z 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL Z 53 " --> pdb=" O ILE Z 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA Z 19 " --> pdb=" O VAL Z 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU 2 2 " --> pdb=" O ILE Z 48 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain '0' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU 0 2 " --> pdb=" O LEU p 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG p 52 " --> pdb=" O GLU 0 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR 0 4 " --> pdb=" O ARG p 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE p 15 " --> pdb=" O THR p 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL p 51 " --> pdb=" O PHE p 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE p 17 " --> pdb=" O VAL p 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL p 53 " --> pdb=" O ILE p 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA p 19 " --> pdb=" O VAL p 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL p 80 " --> pdb=" O SER p 20 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY p 79 " --> pdb=" O GLY p 114 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain '1' and resid 2 through 4 removed outlier: 6.297A pdb=" N GLU 1 2 " --> pdb=" O LEU s 50 " (cutoff:3.500A) removed outlier: 7.817A pdb=" N ARG s 52 " --> pdb=" O GLU 1 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR 1 4 " --> pdb=" O ARG s 52 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE s 15 " --> pdb=" O THR s 49 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N VAL s 51 " --> pdb=" O PHE s 15 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ILE s 17 " --> pdb=" O VAL s 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL s 53 " --> pdb=" O ILE s 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA s 19 " --> pdb=" O VAL s 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL s 80 " --> pdb=" O SER s 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY s 79 " --> pdb=" O GLY s 114 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain '3' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY 3 79 " --> pdb=" O GLY 3 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL 3 80 " --> pdb=" O SER 3 20 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE 3 15 " --> pdb=" O THR 3 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL 3 51 " --> pdb=" O PHE 3 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE 3 17 " --> pdb=" O VAL 3 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL 3 53 " --> pdb=" O ILE 3 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA 3 19 " --> pdb=" O VAL 3 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU h 2 " --> pdb=" O ILE 3 48 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain '4' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY 4 79 " --> pdb=" O GLY 4 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL 4 80 " --> pdb=" O SER 4 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE 4 15 " --> pdb=" O THR 4 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL 4 51 " --> pdb=" O PHE 4 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE 4 17 " --> pdb=" O VAL 4 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL 4 53 " --> pdb=" O ILE 4 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA 4 19 " --> pdb=" O VAL 4 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU j 2 " --> pdb=" O ILE 4 48 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain '5' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY 5 79 " --> pdb=" O GLY 5 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL 5 80 " --> pdb=" O SER 5 20 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE 5 15 " --> pdb=" O THR 5 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL 5 51 " --> pdb=" O PHE 5 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE 5 17 " --> pdb=" O VAL 5 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL 5 53 " --> pdb=" O ILE 5 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA 5 19 " --> pdb=" O VAL 5 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU w 2 " --> pdb=" O ILE 5 48 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain '6' and resid 111 through 118 removed outlier: 3.534A pdb=" N GLY 6 79 " --> pdb=" O GLY 6 114 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N VAL 6 80 " --> pdb=" O SER 6 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE 6 15 " --> pdb=" O THR 6 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL 6 51 " --> pdb=" O PHE 6 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE 6 17 " --> pdb=" O VAL 6 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL 6 53 " --> pdb=" O ILE 6 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA 6 19 " --> pdb=" O VAL 6 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU s 2 " --> pdb=" O ILE 6 48 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain '7' and resid 111 through 118 removed outlier: 3.534A pdb=" N GLY 7 79 " --> pdb=" O GLY 7 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL 7 80 " --> pdb=" O SER 7 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE 7 15 " --> pdb=" O THR 7 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL 7 51 " --> pdb=" O PHE 7 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE 7 17 " --> pdb=" O VAL 7 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL 7 53 " --> pdb=" O ILE 7 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA 7 19 " --> pdb=" O VAL 7 53 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU t 2 " --> pdb=" O ILE 7 48 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain '8' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU 8 2 " --> pdb=" O LEU k 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG k 52 " --> pdb=" O GLU 8 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR 8 4 " --> pdb=" O ARG k 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE k 15 " --> pdb=" O THR k 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL k 51 " --> pdb=" O PHE k 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE k 17 " --> pdb=" O VAL k 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL k 53 " --> pdb=" O ILE k 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA k 19 " --> pdb=" O VAL k 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL k 80 " --> pdb=" O SER k 20 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY k 79 " --> pdb=" O GLY k 114 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain '8' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY 8 79 " --> pdb=" O GLY 8 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL 8 80 " --> pdb=" O SER 8 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE 8 15 " --> pdb=" O THR 8 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL 8 51 " --> pdb=" O PHE 8 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE 8 17 " --> pdb=" O VAL 8 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL 8 53 " --> pdb=" O ILE 8 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA 8 19 " --> pdb=" O VAL 8 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU f 2 " --> pdb=" O ILE 8 48 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain '9' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU 9 2 " --> pdb=" O LEU r 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG r 52 " --> pdb=" O GLU 9 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR 9 4 " --> pdb=" O ARG r 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE r 15 " --> pdb=" O THR r 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL r 51 " --> pdb=" O PHE r 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE r 17 " --> pdb=" O VAL r 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL r 53 " --> pdb=" O ILE r 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA r 19 " --> pdb=" O VAL r 53 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N VAL r 80 " --> pdb=" O SER r 20 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY r 79 " --> pdb=" O GLY r 114 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'a' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU a 2 " --> pdb=" O LEU m 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG m 52 " --> pdb=" O GLU a 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR a 4 " --> pdb=" O ARG m 52 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE m 15 " --> pdb=" O THR m 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL m 51 " --> pdb=" O PHE m 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE m 17 " --> pdb=" O VAL m 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL m 53 " --> pdb=" O ILE m 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA m 19 " --> pdb=" O VAL m 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL m 80 " --> pdb=" O SER m 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY m 79 " --> pdb=" O GLY m 114 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'b' and resid 111 through 118 removed outlier: 3.534A pdb=" N GLY b 79 " --> pdb=" O GLY b 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL b 80 " --> pdb=" O SER b 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE b 15 " --> pdb=" O THR b 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL b 51 " --> pdb=" O PHE b 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE b 17 " --> pdb=" O VAL b 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL b 53 " --> pdb=" O ILE b 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA b 19 " --> pdb=" O VAL b 53 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU q 2 " --> pdb=" O ILE b 48 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'c' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY c 79 " --> pdb=" O GLY c 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL c 80 " --> pdb=" O SER c 20 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE c 15 " --> pdb=" O THR c 49 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N VAL c 51 " --> pdb=" O PHE c 15 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ILE c 17 " --> pdb=" O VAL c 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL c 53 " --> pdb=" O ILE c 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA c 19 " --> pdb=" O VAL c 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU u 2 " --> pdb=" O ILE c 48 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'd' and resid 111 through 118 removed outlier: 3.535A pdb=" N GLY d 79 " --> pdb=" O GLY d 114 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL d 80 " --> pdb=" O SER d 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE d 15 " --> pdb=" O THR d 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL d 51 " --> pdb=" O PHE d 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE d 17 " --> pdb=" O VAL d 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL d 53 " --> pdb=" O ILE d 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA d 19 " --> pdb=" O VAL d 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU x 2 " --> pdb=" O ILE d 48 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'e' and resid 111 through 118 removed outlier: 3.534A pdb=" N GLY e 79 " --> pdb=" O GLY e 114 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N VAL e 80 " --> pdb=" O SER e 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE e 15 " --> pdb=" O THR e 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL e 51 " --> pdb=" O PHE e 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE e 17 " --> pdb=" O VAL e 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL e 53 " --> pdb=" O ILE e 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA e 19 " --> pdb=" O VAL e 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU v 2 " --> pdb=" O ILE e 48 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'f' and resid 111 through 118 removed outlier: 3.534A pdb=" N GLY f 79 " --> pdb=" O GLY f 114 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N VAL f 80 " --> pdb=" O SER f 20 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE f 15 " --> pdb=" O THR f 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL f 51 " --> pdb=" O PHE f 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE f 17 " --> pdb=" O VAL f 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL f 53 " --> pdb=" O ILE f 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA f 19 " --> pdb=" O VAL f 53 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU o 2 " --> pdb=" O ILE f 48 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'g' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU g 2 " --> pdb=" O LEU x 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG x 52 " --> pdb=" O GLU g 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR g 4 " --> pdb=" O ARG x 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE x 15 " --> pdb=" O THR x 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL x 51 " --> pdb=" O PHE x 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE x 17 " --> pdb=" O VAL x 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL x 53 " --> pdb=" O ILE x 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA x 19 " --> pdb=" O VAL x 53 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N VAL x 80 " --> pdb=" O SER x 20 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY x 79 " --> pdb=" O GLY x 114 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'i' and resid 2 through 4 removed outlier: 6.297A pdb=" N GLU i 2 " --> pdb=" O LEU v 50 " (cutoff:3.500A) removed outlier: 7.817A pdb=" N ARG v 52 " --> pdb=" O GLU i 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR i 4 " --> pdb=" O ARG v 52 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE v 15 " --> pdb=" O THR v 49 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N VAL v 51 " --> pdb=" O PHE v 15 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ILE v 17 " --> pdb=" O VAL v 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL v 53 " --> pdb=" O ILE v 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA v 19 " --> pdb=" O VAL v 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL v 80 " --> pdb=" O SER v 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY v 79 " --> pdb=" O GLY v 114 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'k' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU k 2 " --> pdb=" O LEU n 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG n 52 " --> pdb=" O GLU k 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR k 4 " --> pdb=" O ARG n 52 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE n 15 " --> pdb=" O THR n 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL n 51 " --> pdb=" O PHE n 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE n 17 " --> pdb=" O VAL n 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL n 53 " --> pdb=" O ILE n 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA n 19 " --> pdb=" O VAL n 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL n 80 " --> pdb=" O SER n 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY n 79 " --> pdb=" O GLY n 114 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'l' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU l 2 " --> pdb=" O LEU w 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG w 52 " --> pdb=" O GLU l 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR l 4 " --> pdb=" O ARG w 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE w 15 " --> pdb=" O THR w 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL w 51 " --> pdb=" O PHE w 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE w 17 " --> pdb=" O VAL w 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL w 53 " --> pdb=" O ILE w 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA w 19 " --> pdb=" O VAL w 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL w 80 " --> pdb=" O SER w 20 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY w 79 " --> pdb=" O GLY w 114 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'n' and resid 2 through 4 removed outlier: 6.297A pdb=" N GLU n 2 " --> pdb=" O LEU o 50 " (cutoff:3.500A) removed outlier: 7.817A pdb=" N ARG o 52 " --> pdb=" O GLU n 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR n 4 " --> pdb=" O ARG o 52 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE o 15 " --> pdb=" O THR o 49 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N VAL o 51 " --> pdb=" O PHE o 15 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ILE o 17 " --> pdb=" O VAL o 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL o 53 " --> pdb=" O ILE o 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA o 19 " --> pdb=" O VAL o 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL o 80 " --> pdb=" O SER o 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY o 79 " --> pdb=" O GLY o 114 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'p' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU p 2 " --> pdb=" O LEU u 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG u 52 " --> pdb=" O GLU p 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR p 4 " --> pdb=" O ARG u 52 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE u 15 " --> pdb=" O THR u 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL u 51 " --> pdb=" O PHE u 15 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ILE u 17 " --> pdb=" O VAL u 51 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N VAL u 53 " --> pdb=" O ILE u 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA u 19 " --> pdb=" O VAL u 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL u 80 " --> pdb=" O SER u 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY u 79 " --> pdb=" O GLY u 114 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'r' and resid 2 through 4 removed outlier: 6.296A pdb=" N GLU r 2 " --> pdb=" O LEU t 50 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ARG t 52 " --> pdb=" O GLU r 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR r 4 " --> pdb=" O ARG t 52 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE t 15 " --> pdb=" O THR t 49 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL t 51 " --> pdb=" O PHE t 15 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ILE t 17 " --> pdb=" O VAL t 51 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N VAL t 53 " --> pdb=" O ILE t 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA t 19 " --> pdb=" O VAL t 53 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL t 80 " --> pdb=" O SER t 20 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY t 79 " --> pdb=" O GLY t 114 " (cutoff:3.500A) 3690 hydrogen bonds defined for protein. 11070 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: 24.54 Time building geometry restraints manager: 21.15 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 24000 1.34 - 1.46: 13308 1.46 - 1.58: 34032 1.58 - 1.70: 0 1.70 - 1.81: 300 Bond restraints: 71640 Sorted by residual: bond pdb=" CD GLU I 2 " pdb=" OE2 GLU I 2 " ideal model delta sigma weight residual 1.249 1.333 -0.084 1.90e-02 2.77e+03 1.98e+01 bond pdb=" CD GLU a 2 " pdb=" OE2 GLU a 2 " ideal model delta sigma weight residual 1.249 1.333 -0.084 1.90e-02 2.77e+03 1.98e+01 bond pdb=" CD GLU K 2 " pdb=" OE2 GLU K 2 " ideal model delta sigma weight residual 1.249 1.333 -0.084 1.90e-02 2.77e+03 1.98e+01 bond pdb=" CD GLU h 2 " pdb=" OE2 GLU h 2 " ideal model delta sigma weight residual 1.249 1.333 -0.084 1.90e-02 2.77e+03 1.98e+01 bond pdb=" CD GLU R 2 " pdb=" OE2 GLU R 2 " ideal model delta sigma weight residual 1.249 1.333 -0.084 1.90e-02 2.77e+03 1.98e+01 ... (remaining 71635 not shown) Histogram of bond angle deviations from ideal: 100.72 - 107.31: 2256 107.31 - 113.90: 41340 113.90 - 120.50: 27600 120.50 - 127.09: 24864 127.09 - 133.69: 720 Bond angle restraints: 96780 Sorted by residual: angle pdb=" N ASN w 134 " pdb=" CA ASN w 134 " pdb=" C ASN w 134 " ideal model delta sigma weight residual 110.42 115.43 -5.01 1.46e+00 4.69e-01 1.18e+01 angle pdb=" N ASN I 134 " pdb=" CA ASN I 134 " pdb=" C ASN I 134 " ideal model delta sigma weight residual 110.42 115.43 -5.01 1.46e+00 4.69e-01 1.18e+01 angle pdb=" N ASN p 134 " pdb=" CA ASN p 134 " pdb=" C ASN p 134 " ideal model delta sigma weight residual 110.42 115.43 -5.01 1.46e+00 4.69e-01 1.18e+01 angle pdb=" N ASN U 134 " pdb=" CA ASN U 134 " pdb=" C ASN U 134 " ideal model delta sigma weight residual 110.42 115.43 -5.01 1.46e+00 4.69e-01 1.18e+01 angle pdb=" N ASN b 134 " pdb=" CA ASN b 134 " pdb=" C ASN b 134 " ideal model delta sigma weight residual 110.42 115.43 -5.01 1.46e+00 4.69e-01 1.18e+01 ... (remaining 96775 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.21: 36480 14.21 - 28.42: 4560 28.42 - 42.63: 1380 42.63 - 56.85: 420 56.85 - 71.06: 120 Dihedral angle restraints: 42960 sinusoidal: 16980 harmonic: 25980 Sorted by residual: dihedral pdb=" CA THR H 130 " pdb=" C THR H 130 " pdb=" N LYS H 131 " pdb=" CA LYS H 131 " ideal model delta harmonic sigma weight residual -180.00 -156.96 -23.04 0 5.00e+00 4.00e-02 2.12e+01 dihedral pdb=" CA THR Q 130 " pdb=" C THR Q 130 " pdb=" N LYS Q 131 " pdb=" CA LYS Q 131 " ideal model delta harmonic sigma weight residual -180.00 -156.96 -23.04 0 5.00e+00 4.00e-02 2.12e+01 dihedral pdb=" CA THR o 130 " pdb=" C THR o 130 " pdb=" N LYS o 131 " pdb=" CA LYS o 131 " ideal model delta harmonic sigma weight residual -180.00 -156.96 -23.04 0 5.00e+00 4.00e-02 2.12e+01 ... (remaining 42957 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.032: 5628 0.032 - 0.064: 2412 0.064 - 0.095: 1932 0.095 - 0.127: 936 0.127 - 0.159: 312 Chirality restraints: 11220 Sorted by residual: chirality pdb=" CG LEU 6 103 " pdb=" CB LEU 6 103 " pdb=" CD1 LEU 6 103 " pdb=" CD2 LEU 6 103 " both_signs ideal model delta sigma weight residual False -2.59 -2.75 0.16 2.00e-01 2.50e+01 6.32e-01 chirality pdb=" CG LEU f 103 " pdb=" CB LEU f 103 " pdb=" CD1 LEU f 103 " pdb=" CD2 LEU f 103 " both_signs ideal model delta sigma weight residual False -2.59 -2.75 0.16 2.00e-01 2.50e+01 6.32e-01 chirality pdb=" CG LEU e 103 " pdb=" CB LEU e 103 " pdb=" CD1 LEU e 103 " pdb=" CD2 LEU e 103 " both_signs ideal model delta sigma weight residual False -2.59 -2.75 0.16 2.00e-01 2.50e+01 6.32e-01 ... (remaining 11217 not shown) Planarity restraints: 12480 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ILE M 59 " 0.029 5.00e-02 4.00e+02 4.38e-02 3.07e+00 pdb=" N PRO M 60 " -0.076 5.00e-02 4.00e+02 pdb=" CA PRO M 60 " 0.022 5.00e-02 4.00e+02 pdb=" CD PRO M 60 " 0.025 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ILE d 59 " 0.029 5.00e-02 4.00e+02 4.38e-02 3.07e+00 pdb=" N PRO d 60 " -0.076 5.00e-02 4.00e+02 pdb=" CA PRO d 60 " 0.022 5.00e-02 4.00e+02 pdb=" CD PRO d 60 " 0.025 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ILE q 59 " 0.029 5.00e-02 4.00e+02 4.38e-02 3.07e+00 pdb=" N PRO q 60 " -0.076 5.00e-02 4.00e+02 pdb=" CA PRO q 60 " 0.022 5.00e-02 4.00e+02 pdb=" CD PRO q 60 " 0.025 5.00e-02 4.00e+02 ... (remaining 12477 not shown) Histogram of nonbonded interaction distances: 2.49 - 2.97: 34374 2.97 - 3.45: 61002 3.45 - 3.93: 117726 3.93 - 4.42: 134304 4.42 - 4.90: 226902 Nonbonded interactions: 574308 Sorted by model distance: nonbonded pdb=" N ASP w 71 " pdb=" OD1 ASP w 71 " model vdw 2.485 2.520 nonbonded pdb=" N ASP 7 71 " pdb=" OD1 ASP 7 71 " model vdw 2.485 2.520 nonbonded pdb=" N ASP R 71 " pdb=" OD1 ASP R 71 " model vdw 2.485 2.520 nonbonded pdb=" N ASP k 71 " pdb=" OD1 ASP k 71 " model vdw 2.485 2.520 nonbonded pdb=" N ASP I 71 " pdb=" OD1 ASP I 71 " model vdw 2.485 2.520 ... (remaining 574303 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.240 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: 4.710 Check model and map are aligned: 0.870 Set scattering table: 0.550 Process input model: 137.530 Find NCS groups from input model: 3.870 Set up NCS constraints: 0.950 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.370 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 151.170 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4919 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 : 0.009 0.084 71640 Z= 0.604 Angle : 1.023 7.682 96780 Z= 0.577 Chirality : 0.057 0.159 11220 Planarity : 0.006 0.044 12480 Dihedral : 14.768 71.057 26280 Min Nonbonded Distance : 2.485 Molprobity Statistics. All-atom Clashscore : 7.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.26 % Favored : 94.74 % Rotamer: Outliers : 5.00 % Allowed : 10.00 % Favored : 85.00 % 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: -3.86 (0.08), residues: 9120 helix: -3.60 (0.05), residues: 4380 sheet: -0.48 (0.12), residues: 1980 loop : -1.82 (0.11), residues: 2760 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.002 TRP h 137 HIS 0.011 0.003 HIS O 88 PHE 0.024 0.003 PHE m 113 TYR 0.019 0.005 TYR N 4 ARG 0.008 0.002 ARG r 52 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2708 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 360 poor density : 2348 time to evaluate : 6.031 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 149 LEU cc_start: 0.6547 (OUTLIER) cc_final: 0.6290 (tp) REVERT: G 15 PHE cc_start: 0.5239 (m-80) cc_final: 0.4676 (m-80) REVERT: I 24 HIS cc_start: 0.5948 (t70) cc_final: 0.5652 (m90) REVERT: I 111 ILE cc_start: 0.4988 (mt) cc_final: 0.4495 (mt) REVERT: J 27 VAL cc_start: 0.5897 (OUTLIER) cc_final: 0.5581 (t) REVERT: J 57 TRP cc_start: 0.5383 (t-100) cc_final: 0.5143 (t-100) REVERT: J 126 GLU cc_start: 0.5584 (mt-10) cc_final: 0.4748 (mt-10) REVERT: K 54 PRO cc_start: 0.5533 (Cg_endo) cc_final: 0.4562 (Cg_exo) REVERT: K 112 THR cc_start: 0.4408 (p) cc_final: 0.3933 (p) REVERT: L 8 LEU cc_start: 0.9133 (mt) cc_final: 0.8804 (mt) REVERT: L 37 CYS cc_start: 0.7770 (t) cc_final: 0.7197 (t) REVERT: L 60 PRO cc_start: 0.7873 (Cg_exo) cc_final: 0.7600 (Cg_endo) REVERT: L 86 THR cc_start: 0.5871 (p) cc_final: 0.5476 (p) REVERT: L 91 TYR cc_start: 0.7863 (m-80) cc_final: 0.7631 (m-80) REVERT: L 98 LYS cc_start: 0.8256 (mttt) cc_final: 0.7933 (ttpt) REVERT: M 15 PHE cc_start: 0.5239 (m-80) cc_final: 0.4673 (m-80) REVERT: N 116 ILE cc_start: 0.4871 (mt) cc_final: 0.4660 (mt) REVERT: O 116 ILE cc_start: 0.4870 (mt) cc_final: 0.4662 (mt) REVERT: R 54 PRO cc_start: 0.5532 (Cg_endo) cc_final: 0.4557 (Cg_exo) REVERT: R 112 THR cc_start: 0.4409 (p) cc_final: 0.3936 (p) REVERT: T 47 ASP cc_start: 0.5678 (m-30) cc_final: 0.5110 (m-30) REVERT: U 60 PRO cc_start: 0.6551 (Cg_exo) cc_final: 0.6107 (Cg_endo) REVERT: U 117 THR cc_start: 0.7684 (p) cc_final: 0.7184 (p) REVERT: V 37 CYS cc_start: 0.7770 (t) cc_final: 0.7211 (t) REVERT: V 60 PRO cc_start: 0.7873 (Cg_exo) cc_final: 0.7626 (Cg_endo) REVERT: V 86 THR cc_start: 0.5872 (p) cc_final: 0.5475 (p) REVERT: V 91 TYR cc_start: 0.7863 (m-80) cc_final: 0.7656 (m-80) REVERT: V 95 GLU cc_start: 0.6493 (mm-30) cc_final: 0.6135 (mm-30) REVERT: W 47 ASP cc_start: 0.5685 (m-30) cc_final: 0.5110 (m-30) REVERT: X 38 ILE cc_start: 0.5497 (mt) cc_final: 0.5135 (mt) REVERT: 0 59 ILE cc_start: 0.6697 (mt) cc_final: 0.6220 (mt) REVERT: 1 134 ASN cc_start: 0.6864 (OUTLIER) cc_final: 0.6548 (p0) REVERT: 3 134 ASN cc_start: 0.6864 (OUTLIER) cc_final: 0.6555 (p0) REVERT: 6 149 LEU cc_start: 0.6547 (OUTLIER) cc_final: 0.6276 (tp) REVERT: 7 54 PRO cc_start: 0.5532 (Cg_endo) cc_final: 0.4561 (Cg_exo) REVERT: 7 112 THR cc_start: 0.4408 (p) cc_final: 0.3935 (p) REVERT: 8 15 PHE cc_start: 0.5239 (m-80) cc_final: 0.4676 (m-80) REVERT: 9 38 ILE cc_start: 0.5497 (mt) cc_final: 0.5131 (mt) REVERT: a 24 HIS cc_start: 0.5950 (t70) cc_final: 0.5646 (m90) REVERT: a 111 ILE cc_start: 0.4988 (mt) cc_final: 0.4492 (mt) REVERT: b 60 PRO cc_start: 0.6551 (Cg_exo) cc_final: 0.6112 (Cg_endo) REVERT: b 117 THR cc_start: 0.7683 (p) cc_final: 0.7191 (p) REVERT: d 59 ILE cc_start: 0.6697 (mt) cc_final: 0.6221 (mt) REVERT: f 149 LEU cc_start: 0.6547 (OUTLIER) cc_final: 0.6282 (tp) REVERT: i 116 ILE cc_start: 0.4871 (mt) cc_final: 0.4659 (mt) REVERT: n 134 ASN cc_start: 0.6865 (OUTLIER) cc_final: 0.6552 (p0) REVERT: o 27 VAL cc_start: 0.5897 (OUTLIER) cc_final: 0.5587 (t) REVERT: o 126 GLU cc_start: 0.5584 (mt-10) cc_final: 0.4730 (mt-10) REVERT: p 60 PRO cc_start: 0.6550 (Cg_exo) cc_final: 0.6089 (Cg_endo) REVERT: p 117 THR cc_start: 0.7683 (p) cc_final: 0.7184 (p) REVERT: q 59 ILE cc_start: 0.6697 (mt) cc_final: 0.6220 (mt) REVERT: s 27 VAL cc_start: 0.5897 (OUTLIER) cc_final: 0.5576 (t) REVERT: s 126 GLU cc_start: 0.5583 (mt-10) cc_final: 0.4741 (mt-10) REVERT: u 37 CYS cc_start: 0.7769 (t) cc_final: 0.7204 (t) REVERT: u 60 PRO cc_start: 0.7873 (Cg_exo) cc_final: 0.7617 (Cg_endo) REVERT: u 86 THR cc_start: 0.5871 (p) cc_final: 0.5477 (p) REVERT: u 91 TYR cc_start: 0.7863 (m-80) cc_final: 0.7657 (m-80) REVERT: u 95 GLU cc_start: 0.6493 (mm-30) cc_final: 0.6196 (mm-30) REVERT: u 98 LYS cc_start: 0.8256 (mttt) cc_final: 0.7766 (mptt) REVERT: v 38 ILE cc_start: 0.5490 (mt) cc_final: 0.5125 (mt) REVERT: w 24 HIS cc_start: 0.5949 (t70) cc_final: 0.5651 (m90) REVERT: w 111 ILE cc_start: 0.4988 (mt) cc_final: 0.4496 (mt) REVERT: x 47 ASP cc_start: 0.5678 (m-30) cc_final: 0.5098 (m-30) outliers start: 360 outliers final: 63 residues processed: 2525 average time/residue: 0.7335 time to fit residues: 3000.9354 Evaluate side-chains 1544 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 1472 time to evaluate : 5.849 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 VAL Chi-restraints excluded: chain A residue 134 ASN Chi-restraints excluded: chain A residue 149 LEU Chi-restraints excluded: chain C residue 149 LEU Chi-restraints excluded: chain D residue 92 ILE Chi-restraints excluded: chain D residue 149 LEU Chi-restraints excluded: chain E residue 92 ILE Chi-restraints excluded: chain E residue 134 ASN Chi-restraints excluded: chain F residue 27 VAL Chi-restraints excluded: chain F residue 134 ASN Chi-restraints excluded: chain I residue 92 ILE Chi-restraints excluded: chain J residue 27 VAL Chi-restraints excluded: chain J residue 92 ILE Chi-restraints excluded: chain K residue 27 VAL Chi-restraints excluded: chain L residue 149 LEU Chi-restraints excluded: chain N residue 92 ILE Chi-restraints excluded: chain O residue 92 ILE Chi-restraints excluded: chain R residue 27 VAL Chi-restraints excluded: chain S residue 27 VAL Chi-restraints excluded: chain S residue 134 ASN Chi-restraints excluded: chain V residue 149 LEU Chi-restraints excluded: chain X residue 92 ILE Chi-restraints excluded: chain X residue 134 ASN Chi-restraints excluded: chain Z residue 27 VAL Chi-restraints excluded: chain Z residue 134 ASN Chi-restraints excluded: chain 1 residue 92 ILE Chi-restraints excluded: chain 1 residue 134 ASN Chi-restraints excluded: chain 2 residue 92 ILE Chi-restraints excluded: chain 2 residue 134 ASN Chi-restraints excluded: chain 3 residue 92 ILE Chi-restraints excluded: chain 3 residue 134 ASN Chi-restraints excluded: chain 4 residue 92 ILE Chi-restraints excluded: chain 4 residue 134 ASN Chi-restraints excluded: chain 5 residue 27 VAL Chi-restraints excluded: chain 5 residue 134 ASN Chi-restraints excluded: chain 6 residue 27 VAL Chi-restraints excluded: chain 6 residue 134 ASN Chi-restraints excluded: chain 6 residue 149 LEU Chi-restraints excluded: chain 7 residue 27 VAL Chi-restraints excluded: chain 9 residue 92 ILE Chi-restraints excluded: chain 9 residue 134 ASN Chi-restraints excluded: chain a residue 92 ILE Chi-restraints excluded: chain c residue 149 LEU Chi-restraints excluded: chain e residue 92 ILE Chi-restraints excluded: chain e residue 134 ASN Chi-restraints excluded: chain f residue 27 VAL Chi-restraints excluded: chain f residue 134 ASN Chi-restraints excluded: chain f residue 149 LEU Chi-restraints excluded: chain g residue 149 LEU Chi-restraints excluded: chain h residue 92 ILE Chi-restraints excluded: chain h residue 149 LEU Chi-restraints excluded: chain i residue 92 ILE Chi-restraints excluded: chain k residue 92 ILE Chi-restraints excluded: chain k residue 149 LEU Chi-restraints excluded: chain l residue 92 ILE Chi-restraints excluded: chain l residue 134 ASN Chi-restraints excluded: chain m residue 27 VAL Chi-restraints excluded: chain m residue 134 ASN Chi-restraints excluded: chain n residue 92 ILE Chi-restraints excluded: chain n residue 134 ASN Chi-restraints excluded: chain o residue 27 VAL Chi-restraints excluded: chain o residue 92 ILE Chi-restraints excluded: chain r residue 92 ILE Chi-restraints excluded: chain r residue 134 ASN Chi-restraints excluded: chain s residue 27 VAL Chi-restraints excluded: chain s residue 92 ILE Chi-restraints excluded: chain t residue 27 VAL Chi-restraints excluded: chain t residue 134 ASN Chi-restraints excluded: chain u residue 149 LEU Chi-restraints excluded: chain v residue 92 ILE Chi-restraints excluded: chain v residue 134 ASN Chi-restraints excluded: chain w residue 92 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 759 optimal weight: 3.9990 chunk 682 optimal weight: 1.9990 chunk 378 optimal weight: 3.9990 chunk 233 optimal weight: 7.9990 chunk 460 optimal weight: 5.9990 chunk 364 optimal weight: 6.9990 chunk 705 optimal weight: 4.9990 chunk 272 optimal weight: 8.9990 chunk 428 optimal weight: 9.9990 chunk 525 optimal weight: 5.9990 chunk 817 optimal weight: 3.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 23 ASN D 132 HIS D 148 ASN ** G 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 132 HIS J 132 HIS K 132 HIS L 23 ASN ** M 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 132 HIS N 132 HIS N 134 ASN O 132 HIS O 134 ASN S 41 HIS ** T 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 123 GLN U 132 HIS V 23 ASN V 41 HIS ** W 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 41 HIS 0 24 HIS 1 23 ASN ** 1 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 23 ASN ** 3 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 132 HIS ** 8 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 132 HIS b 123 GLN b 132 HIS d 24 HIS h 132 HIS h 148 ASN i 132 HIS i 134 ASN k 23 ASN k 132 HIS k 148 ASN n 23 ASN ** n 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 132 HIS p 123 GLN p 132 HIS q 24 HIS s 132 HIS t 41 HIS u 23 ASN u 41 HIS ** x 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 42 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6857 moved from start: 0.7031 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.101 71640 Z= 0.460 Angle : 0.997 13.702 96780 Z= 0.522 Chirality : 0.058 0.329 11220 Planarity : 0.008 0.066 12480 Dihedral : 6.640 53.612 10089 Min Nonbonded Distance : 2.012 Molprobity Statistics. All-atom Clashscore : 16.95 Ramachandran Plot: Outliers : 0.66 % Allowed : 3.08 % Favored : 96.26 % Rotamer: Outliers : 6.81 % Allowed : 14.86 % Favored : 78.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.13 % 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: -2.08 (0.08), residues: 9120 helix: -1.62 (0.07), residues: 4320 sheet: -0.48 (0.12), residues: 1980 loop : -1.22 (0.11), residues: 2820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.003 TRP h 137 HIS 0.011 0.002 HIS j 88 PHE 0.054 0.003 PHE V 15 TYR 0.020 0.003 TYR L 91 ARG 0.021 0.001 ARG J 83 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2766 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 490 poor density : 2276 time to evaluate : 7.001 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 32 GLU cc_start: 0.8627 (tp30) cc_final: 0.8404 (tp30) REVERT: A 36 ASP cc_start: 0.8506 (t0) cc_final: 0.8014 (t0) REVERT: A 46 GLU cc_start: 0.8065 (mm-30) cc_final: 0.7851 (mp0) REVERT: A 106 GLU cc_start: 0.6879 (tt0) cc_final: 0.6121 (tp30) REVERT: C 58 GLU cc_start: 0.8573 (mm-30) cc_final: 0.7981 (mm-30) REVERT: C 72 ILE cc_start: 0.8357 (mm) cc_final: 0.7901 (mm) REVERT: C 98 LYS cc_start: 0.7766 (ttpp) cc_final: 0.7540 (ttpp) REVERT: C 126 GLU cc_start: 0.7799 (mt-10) cc_final: 0.7443 (mt-10) REVERT: C 135 LYS cc_start: 0.8541 (OUTLIER) cc_final: 0.8158 (tptt) REVERT: D 4 TYR cc_start: 0.5934 (m-10) cc_final: 0.5700 (m-80) REVERT: D 82 ILE cc_start: 0.8680 (OUTLIER) cc_final: 0.8460 (tt) REVERT: F 2 GLU cc_start: 0.6739 (mt-10) cc_final: 0.6471 (mt-10) REVERT: F 38 ILE cc_start: 0.7600 (mt) cc_final: 0.7369 (mt) REVERT: F 149 LEU cc_start: 0.6422 (pp) cc_final: 0.5857 (pp) REVERT: G 58 GLU cc_start: 0.6415 (mp0) cc_final: 0.5942 (mp0) REVERT: H 4 TYR cc_start: 0.6444 (m-10) cc_final: 0.4926 (m-10) REVERT: H 8 LEU cc_start: 0.5379 (OUTLIER) cc_final: 0.4815 (tp) REVERT: J 58 GLU cc_start: 0.7228 (mt-10) cc_final: 0.6958 (mt-10) REVERT: J 59 ILE cc_start: 0.7463 (OUTLIER) cc_final: 0.7098 (mt) REVERT: J 72 ILE cc_start: 0.8166 (mm) cc_final: 0.7937 (mm) REVERT: J 95 GLU cc_start: 0.8471 (mm-30) cc_final: 0.8102 (mm-30) REVERT: J 102 ASN cc_start: 0.6602 (t0) cc_final: 0.6203 (t0) REVERT: J 107 LEU cc_start: 0.7575 (pp) cc_final: 0.7354 (mt) REVERT: J 122 GLU cc_start: 0.8821 (tp30) cc_final: 0.8562 (tp30) REVERT: K 1 MET cc_start: 0.6045 (tmm) cc_final: 0.5629 (tmm) REVERT: K 8 LEU cc_start: 0.8390 (OUTLIER) cc_final: 0.8128 (tp) REVERT: L 104 SER cc_start: 0.7470 (m) cc_final: 0.6906 (p) REVERT: L 138 GLU cc_start: 0.8701 (tp30) cc_final: 0.8001 (tt0) REVERT: M 52 ARG cc_start: 0.7878 (mtp85) cc_final: 0.7286 (mtt-85) REVERT: N 14 ARG cc_start: 0.7575 (ttm170) cc_final: 0.6863 (mtm-85) REVERT: O 14 ARG cc_start: 0.7577 (ttm170) cc_final: 0.6867 (mtm-85) REVERT: Q 4 TYR cc_start: 0.6335 (m-10) cc_final: 0.4963 (m-10) REVERT: Q 8 LEU cc_start: 0.5375 (OUTLIER) cc_final: 0.4813 (tp) REVERT: R 1 MET cc_start: 0.6052 (tmm) cc_final: 0.5433 (tmm) REVERT: R 8 LEU cc_start: 0.8377 (OUTLIER) cc_final: 0.8144 (tp) REVERT: S 122 GLU cc_start: 0.8915 (tp30) cc_final: 0.8417 (tm-30) REVERT: U 23 ASN cc_start: 0.8521 (m-40) cc_final: 0.8084 (m110) REVERT: U 107 LEU cc_start: 0.7937 (mt) cc_final: 0.7645 (mp) REVERT: U 135 LYS cc_start: 0.8747 (tppt) cc_final: 0.8148 (mmtt) REVERT: U 138 GLU cc_start: 0.8852 (tp30) cc_final: 0.8209 (tt0) REVERT: V 104 SER cc_start: 0.7386 (m) cc_final: 0.6781 (p) REVERT: V 138 GLU cc_start: 0.8658 (tp30) cc_final: 0.7979 (tt0) REVERT: W 2 GLU cc_start: 0.7892 (mp0) cc_final: 0.7689 (mt-10) REVERT: W 40 ARG cc_start: 0.8448 (mtm110) cc_final: 0.8231 (mtm110) REVERT: W 47 ASP cc_start: 0.7172 (m-30) cc_final: 0.6921 (m-30) REVERT: W 137 TRP cc_start: 0.7554 (t60) cc_final: 0.7138 (t60) REVERT: X 47 ASP cc_start: 0.7339 (p0) cc_final: 0.6262 (p0) REVERT: Y 8 LEU cc_start: 0.5387 (OUTLIER) cc_final: 0.4793 (tp) REVERT: Z 122 GLU cc_start: 0.8911 (tp30) cc_final: 0.8414 (tm-30) REVERT: 0 1 MET cc_start: 0.8381 (mtm) cc_final: 0.8168 (mtp) REVERT: 0 32 GLU cc_start: 0.7687 (tp30) cc_final: 0.7355 (tp30) REVERT: 0 59 ILE cc_start: 0.8369 (mt) cc_final: 0.8152 (mt) REVERT: 0 72 ILE cc_start: 0.7808 (tp) cc_final: 0.7594 (mm) REVERT: 0 126 GLU cc_start: 0.7576 (mt-10) cc_final: 0.7344 (mt-10) REVERT: 0 135 LYS cc_start: 0.8789 (tppt) cc_final: 0.8575 (tppp) REVERT: 1 32 GLU cc_start: 0.7329 (tp30) cc_final: 0.6726 (tt0) REVERT: 3 32 GLU cc_start: 0.7324 (tp30) cc_final: 0.6722 (tt0) REVERT: 3 146 MET cc_start: 0.7335 (tpt) cc_final: 0.6990 (mmt) REVERT: 5 38 ILE cc_start: 0.7597 (mt) cc_final: 0.7368 (mt) REVERT: 5 149 LEU cc_start: 0.6421 (pp) cc_final: 0.5827 (pp) REVERT: 6 36 ASP cc_start: 0.8498 (t0) cc_final: 0.8018 (t0) REVERT: 6 106 GLU cc_start: 0.6891 (tt0) cc_final: 0.6123 (tp30) REVERT: 7 1 MET cc_start: 0.6055 (tmm) cc_final: 0.5434 (tmm) REVERT: 7 8 LEU cc_start: 0.8381 (OUTLIER) cc_final: 0.8153 (tp) REVERT: 8 58 GLU cc_start: 0.6410 (mp0) cc_final: 0.5949 (mp0) REVERT: 9 47 ASP cc_start: 0.7343 (p0) cc_final: 0.6254 (p0) REVERT: a 1 MET cc_start: 0.7423 (mtm) cc_final: 0.7108 (mtp) REVERT: b 4 TYR cc_start: 0.8079 (m-80) cc_final: 0.7431 (m-10) REVERT: b 23 ASN cc_start: 0.8524 (m-40) cc_final: 0.8085 (m110) REVERT: b 58 GLU cc_start: 0.8168 (mt-10) cc_final: 0.7722 (mt-10) REVERT: b 107 LEU cc_start: 0.7949 (mt) cc_final: 0.7643 (mp) REVERT: b 135 LYS cc_start: 0.8744 (tppt) cc_final: 0.8151 (mmtt) REVERT: b 138 GLU cc_start: 0.8851 (tp30) cc_final: 0.8207 (tt0) REVERT: c 58 GLU cc_start: 0.8574 (mm-30) cc_final: 0.7987 (mm-30) REVERT: c 72 ILE cc_start: 0.8354 (mm) cc_final: 0.7902 (mm) REVERT: c 126 GLU cc_start: 0.7784 (mt-10) cc_final: 0.7412 (mt-10) REVERT: c 135 LYS cc_start: 0.8527 (OUTLIER) cc_final: 0.8151 (tptt) REVERT: d 1 MET cc_start: 0.8381 (mtm) cc_final: 0.8144 (mtp) REVERT: d 32 GLU cc_start: 0.7683 (tp30) cc_final: 0.7361 (tp30) REVERT: d 59 ILE cc_start: 0.8365 (mt) cc_final: 0.8150 (mt) REVERT: d 72 ILE cc_start: 0.7818 (tp) cc_final: 0.7610 (mm) REVERT: d 126 GLU cc_start: 0.7577 (mt-10) cc_final: 0.7328 (mt-10) REVERT: d 135 LYS cc_start: 0.8787 (tppt) cc_final: 0.8576 (tppp) REVERT: d 150 PHE cc_start: 0.7090 (OUTLIER) cc_final: 0.6573 (t80) REVERT: f 36 ASP cc_start: 0.8501 (t0) cc_final: 0.8041 (t0) REVERT: f 46 GLU cc_start: 0.8065 (mm-30) cc_final: 0.7850 (mp0) REVERT: f 106 GLU cc_start: 0.6888 (tt0) cc_final: 0.6116 (tp30) REVERT: g 72 ILE cc_start: 0.8363 (mm) cc_final: 0.7924 (mm) REVERT: g 126 GLU cc_start: 0.7782 (mt-10) cc_final: 0.7413 (mt-10) REVERT: g 135 LYS cc_start: 0.8540 (OUTLIER) cc_final: 0.8174 (tptt) REVERT: h 82 ILE cc_start: 0.8684 (OUTLIER) cc_final: 0.8467 (tt) REVERT: i 14 ARG cc_start: 0.7560 (ttm170) cc_final: 0.7297 (mtm-85) REVERT: k 4 TYR cc_start: 0.5927 (m-10) cc_final: 0.5695 (m-80) REVERT: k 82 ILE cc_start: 0.8680 (OUTLIER) cc_final: 0.8450 (tt) REVERT: m 38 ILE cc_start: 0.7612 (mt) cc_final: 0.7406 (mt) REVERT: m 149 LEU cc_start: 0.6423 (pp) cc_final: 0.5825 (pp) REVERT: n 32 GLU cc_start: 0.7326 (tp30) cc_final: 0.6725 (tt0) REVERT: o 59 ILE cc_start: 0.7508 (OUTLIER) cc_final: 0.7141 (mt) REVERT: o 102 ASN cc_start: 0.6588 (t0) cc_final: 0.6224 (t0) REVERT: o 122 GLU cc_start: 0.8818 (tp30) cc_final: 0.8554 (tp30) REVERT: p 23 ASN cc_start: 0.8526 (m-40) cc_final: 0.8081 (m110) REVERT: p 40 ARG cc_start: 0.7086 (ttp-110) cc_final: 0.6874 (ttp80) REVERT: p 58 GLU cc_start: 0.8087 (mt-10) cc_final: 0.7652 (mt-10) REVERT: p 95 GLU cc_start: 0.9033 (mm-30) cc_final: 0.8813 (mm-30) REVERT: p 107 LEU cc_start: 0.7934 (mt) cc_final: 0.7714 (mp) REVERT: p 135 LYS cc_start: 0.8747 (tppt) cc_final: 0.8155 (mmtt) REVERT: p 138 GLU cc_start: 0.8846 (tp30) cc_final: 0.8249 (tt0) REVERT: q 1 MET cc_start: 0.8377 (mtm) cc_final: 0.8139 (mtp) REVERT: q 15 PHE cc_start: 0.8923 (m-80) cc_final: 0.8674 (m-80) REVERT: q 32 GLU cc_start: 0.7687 (tp30) cc_final: 0.7369 (tp30) REVERT: q 59 ILE cc_start: 0.8367 (mt) cc_final: 0.8152 (mt) REVERT: q 72 ILE cc_start: 0.7810 (tp) cc_final: 0.7608 (mm) REVERT: q 126 GLU cc_start: 0.7575 (mt-10) cc_final: 0.7333 (mt-10) REVERT: q 135 LYS cc_start: 0.8782 (tppt) cc_final: 0.8571 (tppp) REVERT: q 150 PHE cc_start: 0.7089 (OUTLIER) cc_final: 0.6576 (t80) REVERT: s 59 ILE cc_start: 0.7507 (OUTLIER) cc_final: 0.7143 (mt) REVERT: s 102 ASN cc_start: 0.6590 (t0) cc_final: 0.6209 (t0) REVERT: s 122 GLU cc_start: 0.8815 (tp30) cc_final: 0.8556 (tp30) REVERT: t 122 GLU cc_start: 0.8911 (tp30) cc_final: 0.8416 (tm-30) REVERT: u 104 SER cc_start: 0.7457 (m) cc_final: 0.6844 (p) REVERT: u 138 GLU cc_start: 0.8664 (tp30) cc_final: 0.7984 (tt0) REVERT: v 47 ASP cc_start: 0.7334 (p0) cc_final: 0.6252 (p0) REVERT: x 40 ARG cc_start: 0.8452 (mtm110) cc_final: 0.8239 (mtm110) REVERT: x 137 TRP cc_start: 0.7550 (t60) cc_final: 0.7137 (t60) outliers start: 490 outliers final: 195 residues processed: 2560 average time/residue: 0.7223 time to fit residues: 3074.2404 Evaluate side-chains 1985 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 212 poor density : 1773 time to evaluate : 5.977 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 3 ILE Chi-restraints excluded: chain A residue 86 THR Chi-restraints excluded: chain A residue 95 GLU Chi-restraints excluded: chain B residue 53 VAL Chi-restraints excluded: chain B residue 82 ILE Chi-restraints excluded: chain B residue 90 ASP Chi-restraints excluded: chain B residue 116 ILE Chi-restraints excluded: chain B residue 130 THR Chi-restraints excluded: chain C residue 135 LYS Chi-restraints excluded: chain C residue 146 MET Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 82 ILE Chi-restraints excluded: chain D residue 90 ASP Chi-restraints excluded: chain D residue 115 VAL Chi-restraints excluded: chain E residue 130 THR Chi-restraints excluded: chain F residue 49 THR Chi-restraints excluded: chain F residue 92 ILE Chi-restraints excluded: chain F residue 125 ILE Chi-restraints excluded: chain F residue 134 ASN Chi-restraints excluded: chain G residue 50 LEU Chi-restraints excluded: chain G residue 88 HIS Chi-restraints excluded: chain G residue 116 ILE Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain H residue 8 LEU Chi-restraints excluded: chain H residue 76 ILE Chi-restraints excluded: chain H residue 86 THR Chi-restraints excluded: chain I residue 26 LEU Chi-restraints excluded: chain I residue 141 LEU Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 115 VAL Chi-restraints excluded: chain J residue 134 ASN Chi-restraints excluded: chain J residue 144 ILE Chi-restraints excluded: chain K residue 8 LEU Chi-restraints excluded: chain K residue 17 ILE Chi-restraints excluded: chain K residue 48 ILE Chi-restraints excluded: chain K residue 53 VAL Chi-restraints excluded: chain L residue 3 ILE Chi-restraints excluded: chain L residue 9 THR Chi-restraints excluded: chain L residue 95 GLU Chi-restraints excluded: chain L residue 125 ILE Chi-restraints excluded: chain M residue 88 HIS Chi-restraints excluded: chain M residue 116 ILE Chi-restraints excluded: chain M residue 149 LEU Chi-restraints excluded: chain N residue 117 THR Chi-restraints excluded: chain N residue 130 THR Chi-restraints excluded: chain O residue 117 THR Chi-restraints excluded: chain O residue 130 THR Chi-restraints excluded: chain P residue 82 ILE Chi-restraints excluded: chain P residue 90 ASP Chi-restraints excluded: chain P residue 116 ILE Chi-restraints excluded: chain P residue 130 THR Chi-restraints excluded: chain Q residue 8 LEU Chi-restraints excluded: chain Q residue 76 ILE Chi-restraints excluded: chain Q residue 86 THR Chi-restraints excluded: chain R residue 8 LEU Chi-restraints excluded: chain R residue 17 ILE Chi-restraints excluded: chain R residue 48 ILE Chi-restraints excluded: chain R residue 53 VAL Chi-restraints excluded: chain S residue 3 ILE Chi-restraints excluded: chain S residue 107 LEU Chi-restraints excluded: chain S residue 145 GLU Chi-restraints excluded: chain T residue 61 VAL Chi-restraints excluded: chain T residue 149 LEU Chi-restraints excluded: chain U residue 3 ILE Chi-restraints excluded: chain U residue 47 ASP Chi-restraints excluded: chain U residue 56 SER Chi-restraints excluded: chain U residue 61 VAL Chi-restraints excluded: chain V residue 3 ILE Chi-restraints excluded: chain V residue 125 ILE Chi-restraints excluded: chain W residue 61 VAL Chi-restraints excluded: chain W residue 149 LEU Chi-restraints excluded: chain X residue 18 VAL Chi-restraints excluded: chain X residue 51 VAL Chi-restraints excluded: chain X residue 75 VAL Chi-restraints excluded: chain X residue 117 THR Chi-restraints excluded: chain X residue 138 GLU Chi-restraints excluded: chain Y residue 8 LEU Chi-restraints excluded: chain Y residue 76 ILE Chi-restraints excluded: chain Y residue 86 THR Chi-restraints excluded: chain Z residue 3 ILE Chi-restraints excluded: chain Z residue 107 LEU Chi-restraints excluded: chain Z residue 145 GLU Chi-restraints excluded: chain 0 residue 41 HIS Chi-restraints excluded: chain 0 residue 66 LEU Chi-restraints excluded: chain 0 residue 115 VAL Chi-restraints excluded: chain 0 residue 119 ASP Chi-restraints excluded: chain 0 residue 152 SER Chi-restraints excluded: chain 1 residue 24 HIS Chi-restraints excluded: chain 1 residue 56 SER Chi-restraints excluded: chain 1 residue 75 VAL Chi-restraints excluded: chain 1 residue 86 THR Chi-restraints excluded: chain 1 residue 115 VAL Chi-restraints excluded: chain 1 residue 117 THR Chi-restraints excluded: chain 1 residue 134 ASN Chi-restraints excluded: chain 2 residue 30 LEU Chi-restraints excluded: chain 2 residue 115 VAL Chi-restraints excluded: chain 2 residue 134 ASN Chi-restraints excluded: chain 2 residue 149 LEU Chi-restraints excluded: chain 3 residue 24 HIS Chi-restraints excluded: chain 3 residue 49 THR Chi-restraints excluded: chain 3 residue 56 SER Chi-restraints excluded: chain 3 residue 75 VAL Chi-restraints excluded: chain 3 residue 86 THR Chi-restraints excluded: chain 3 residue 115 VAL Chi-restraints excluded: chain 3 residue 117 THR Chi-restraints excluded: chain 3 residue 134 ASN Chi-restraints excluded: chain 4 residue 130 THR Chi-restraints excluded: chain 5 residue 49 THR Chi-restraints excluded: chain 5 residue 92 ILE Chi-restraints excluded: chain 5 residue 125 ILE Chi-restraints excluded: chain 5 residue 134 ASN Chi-restraints excluded: chain 6 residue 86 THR Chi-restraints excluded: chain 7 residue 8 LEU Chi-restraints excluded: chain 7 residue 17 ILE Chi-restraints excluded: chain 7 residue 48 ILE Chi-restraints excluded: chain 7 residue 53 VAL Chi-restraints excluded: chain 8 residue 50 LEU Chi-restraints excluded: chain 8 residue 88 HIS Chi-restraints excluded: chain 8 residue 116 ILE Chi-restraints excluded: chain 8 residue 149 LEU Chi-restraints excluded: chain 9 residue 18 VAL Chi-restraints excluded: chain 9 residue 51 VAL Chi-restraints excluded: chain 9 residue 75 VAL Chi-restraints excluded: chain 9 residue 117 THR Chi-restraints excluded: chain 9 residue 138 GLU Chi-restraints excluded: chain a residue 26 LEU Chi-restraints excluded: chain a residue 51 VAL Chi-restraints excluded: chain a residue 141 LEU Chi-restraints excluded: chain b residue 3 ILE Chi-restraints excluded: chain b residue 47 ASP Chi-restraints excluded: chain b residue 56 SER Chi-restraints excluded: chain b residue 61 VAL Chi-restraints excluded: chain c residue 135 LYS Chi-restraints excluded: chain d residue 41 HIS Chi-restraints excluded: chain d residue 66 LEU Chi-restraints excluded: chain d residue 115 VAL Chi-restraints excluded: chain d residue 119 ASP Chi-restraints excluded: chain d residue 150 PHE Chi-restraints excluded: chain d residue 152 SER Chi-restraints excluded: chain e residue 30 LEU Chi-restraints excluded: chain e residue 115 VAL Chi-restraints excluded: chain e residue 134 ASN Chi-restraints excluded: chain e residue 149 LEU Chi-restraints excluded: chain f residue 86 THR Chi-restraints excluded: chain f residue 95 GLU Chi-restraints excluded: chain g residue 135 LYS Chi-restraints excluded: chain g residue 146 MET Chi-restraints excluded: chain h residue 82 ILE Chi-restraints excluded: chain h residue 90 ASP Chi-restraints excluded: chain h residue 115 VAL Chi-restraints excluded: chain i residue 117 THR Chi-restraints excluded: chain i residue 130 THR Chi-restraints excluded: chain j residue 82 ILE Chi-restraints excluded: chain j residue 90 ASP Chi-restraints excluded: chain j residue 116 ILE Chi-restraints excluded: chain j residue 130 THR Chi-restraints excluded: chain k residue 82 ILE Chi-restraints excluded: chain k residue 90 ASP Chi-restraints excluded: chain k residue 115 VAL Chi-restraints excluded: chain l residue 130 THR Chi-restraints excluded: chain m residue 92 ILE Chi-restraints excluded: chain m residue 125 ILE Chi-restraints excluded: chain m residue 134 ASN Chi-restraints excluded: chain n residue 24 HIS Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain n residue 75 VAL Chi-restraints excluded: chain n residue 86 THR Chi-restraints excluded: chain n residue 115 VAL Chi-restraints excluded: chain n residue 117 THR Chi-restraints excluded: chain n residue 134 ASN Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain o residue 59 ILE Chi-restraints excluded: chain o residue 97 SER Chi-restraints excluded: chain o residue 115 VAL Chi-restraints excluded: chain o residue 134 ASN Chi-restraints excluded: chain o residue 144 ILE Chi-restraints excluded: chain p residue 3 ILE Chi-restraints excluded: chain p residue 47 ASP Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 61 VAL Chi-restraints excluded: chain q residue 41 HIS Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 115 VAL Chi-restraints excluded: chain q residue 119 ASP Chi-restraints excluded: chain q residue 150 PHE Chi-restraints excluded: chain q residue 152 SER Chi-restraints excluded: chain r residue 30 LEU Chi-restraints excluded: chain r residue 115 VAL Chi-restraints excluded: chain r residue 134 ASN Chi-restraints excluded: chain r residue 149 LEU Chi-restraints excluded: chain s residue 39 VAL Chi-restraints excluded: chain s residue 59 ILE Chi-restraints excluded: chain s residue 97 SER Chi-restraints excluded: chain s residue 115 VAL Chi-restraints excluded: chain s residue 134 ASN Chi-restraints excluded: chain s residue 144 ILE Chi-restraints excluded: chain t residue 3 ILE Chi-restraints excluded: chain t residue 107 LEU Chi-restraints excluded: chain t residue 145 GLU Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 125 ILE Chi-restraints excluded: chain v residue 18 VAL Chi-restraints excluded: chain v residue 51 VAL Chi-restraints excluded: chain v residue 75 VAL Chi-restraints excluded: chain v residue 117 THR Chi-restraints excluded: chain v residue 138 GLU Chi-restraints excluded: chain w residue 26 LEU Chi-restraints excluded: chain w residue 51 VAL Chi-restraints excluded: chain w residue 141 LEU Chi-restraints excluded: chain x residue 61 VAL Chi-restraints excluded: chain x residue 149 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 454 optimal weight: 10.0000 chunk 253 optimal weight: 2.9990 chunk 680 optimal weight: 1.9990 chunk 556 optimal weight: 8.9990 chunk 225 optimal weight: 10.0000 chunk 818 optimal weight: 3.9990 chunk 884 optimal weight: 0.8980 chunk 729 optimal weight: 9.9990 chunk 811 optimal weight: 5.9990 chunk 279 optimal weight: 10.0000 chunk 656 optimal weight: 9.9990 overall best weight: 3.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 132 HIS A 148 ASN B 132 HIS B 134 ASN D 23 ASN E 132 HIS E 134 ASN ** F 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 41 HIS ** G 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 24 HIS H 132 HIS K 134 ASN L 41 HIS L 132 HIS ** M 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 24 HIS P 132 HIS P 134 ASN Q 132 HIS R 132 HIS R 134 ASN S 41 HIS ** S 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 102 ASN V 41 HIS V 132 HIS W 102 ASN X 148 ASN Y 132 HIS Z 41 HIS ** Z 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 123 GLN 2 132 HIS 4 132 HIS 4 134 ASN ** 5 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 41 HIS 6 132 HIS 6 148 ASN 7 134 ASN ** 8 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 24 HIS 9 148 ASN d 123 GLN e 132 HIS f 132 HIS f 148 ASN j 132 HIS j 134 ASN k 23 ASN k 148 ASN l 132 HIS l 134 ASN ** m 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 41 HIS q 123 GLN r 132 HIS t 41 HIS ** t 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 41 HIS u 132 HIS v 148 ASN x 102 ASN Total number of N/Q/H flips: 55 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7673 moved from start: 0.9911 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.063 71640 Z= 0.357 Angle : 0.783 10.808 96780 Z= 0.409 Chirality : 0.052 0.371 11220 Planarity : 0.006 0.085 12480 Dihedral : 5.399 50.300 9978 Min Nonbonded Distance : 2.031 Molprobity Statistics. All-atom Clashscore : 13.70 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.86 % Favored : 96.11 % Rotamer: Outliers : 5.85 % Allowed : 20.46 % Favored : 73.69 % 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: -1.02 (0.09), residues: 9120 helix: -0.43 (0.08), residues: 4440 sheet: -0.37 (0.12), residues: 1980 loop : -0.99 (0.11), residues: 2700 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.003 TRP 0 137 HIS 0.021 0.002 HIS A 132 PHE 0.029 0.002 PHE o 113 TYR 0.023 0.003 TYR 9 4 ARG 0.017 0.001 ARG O 14 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2573 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 421 poor density : 2152 time to evaluate : 6.087 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 36 ASP cc_start: 0.8748 (t0) cc_final: 0.8470 (t0) REVERT: A 46 GLU cc_start: 0.8169 (mm-30) cc_final: 0.7882 (mp0) REVERT: A 106 GLU cc_start: 0.7664 (tt0) cc_final: 0.6918 (tp30) REVERT: A 126 GLU cc_start: 0.7521 (OUTLIER) cc_final: 0.6909 (mt-10) REVERT: A 127 ARG cc_start: 0.8270 (mtt90) cc_final: 0.7531 (mpt180) REVERT: C 7 LYS cc_start: 0.8831 (mtmm) cc_final: 0.8583 (mmmt) REVERT: C 45 GLU cc_start: 0.7620 (tm-30) cc_final: 0.7302 (tm-30) REVERT: C 58 GLU cc_start: 0.9054 (mm-30) cc_final: 0.8545 (mm-30) REVERT: C 126 GLU cc_start: 0.8446 (mt-10) cc_final: 0.8203 (mt-10) REVERT: C 145 GLU cc_start: 0.9065 (tm-30) cc_final: 0.8350 (tm-30) REVERT: C 146 MET cc_start: 0.8737 (OUTLIER) cc_final: 0.8513 (ttm) REVERT: D 47 ASP cc_start: 0.7843 (m-30) cc_final: 0.7377 (m-30) REVERT: D 82 ILE cc_start: 0.8920 (OUTLIER) cc_final: 0.8706 (tt) REVERT: D 146 MET cc_start: 0.7042 (mtp) cc_final: 0.6757 (mtp) REVERT: E 14 ARG cc_start: 0.7672 (mtm-85) cc_final: 0.7212 (mtm-85) REVERT: E 49 THR cc_start: 0.8249 (OUTLIER) cc_final: 0.7701 (p) REVERT: F 22 PHE cc_start: 0.7753 (t80) cc_final: 0.7551 (t80) REVERT: G 46 GLU cc_start: 0.6723 (tm-30) cc_final: 0.6448 (tm-30) REVERT: H 4 TYR cc_start: 0.6949 (m-10) cc_final: 0.6707 (m-10) REVERT: H 46 GLU cc_start: 0.7601 (mp0) cc_final: 0.7221 (mp0) REVERT: H 75 VAL cc_start: 0.8433 (OUTLIER) cc_final: 0.8033 (t) REVERT: J 24 HIS cc_start: 0.8592 (t-90) cc_final: 0.8382 (t-90) REVERT: J 102 ASN cc_start: 0.7744 (t0) cc_final: 0.7504 (t0) REVERT: K 38 ILE cc_start: 0.8726 (tt) cc_final: 0.8499 (pt) REVERT: K 58 GLU cc_start: 0.7126 (mp0) cc_final: 0.6836 (mp0) REVERT: K 113 PHE cc_start: 0.8716 (t80) cc_final: 0.8450 (t80) REVERT: L 1 MET cc_start: 0.9021 (ttm) cc_final: 0.8477 (ttp) REVERT: L 97 SER cc_start: 0.8949 (m) cc_final: 0.8638 (p) REVERT: L 98 LYS cc_start: 0.8337 (ttpt) cc_final: 0.7943 (ttpt) REVERT: L 104 SER cc_start: 0.8189 (OUTLIER) cc_final: 0.7642 (p) REVERT: L 106 GLU cc_start: 0.8673 (tp30) cc_final: 0.8396 (tt0) REVERT: L 138 GLU cc_start: 0.8771 (tp30) cc_final: 0.8081 (tt0) REVERT: L 148 ASN cc_start: 0.8978 (t0) cc_final: 0.8753 (m-40) REVERT: M 52 ARG cc_start: 0.8076 (mtp85) cc_final: 0.7720 (mtt-85) REVERT: N 47 ASP cc_start: 0.6923 (OUTLIER) cc_final: 0.6510 (t0) REVERT: N 90 ASP cc_start: 0.4960 (m-30) cc_final: 0.4643 (t0) REVERT: O 47 ASP cc_start: 0.6919 (OUTLIER) cc_final: 0.6507 (t0) REVERT: O 90 ASP cc_start: 0.4956 (m-30) cc_final: 0.4650 (t0) REVERT: Q 2 GLU cc_start: 0.7771 (tt0) cc_final: 0.7285 (tt0) REVERT: Q 46 GLU cc_start: 0.7592 (mp0) cc_final: 0.7208 (mp0) REVERT: Q 75 VAL cc_start: 0.8577 (OUTLIER) cc_final: 0.8163 (t) REVERT: R 38 ILE cc_start: 0.8723 (tt) cc_final: 0.8492 (pt) REVERT: R 40 ARG cc_start: 0.8728 (mtp-110) cc_final: 0.8506 (mtp85) REVERT: R 58 GLU cc_start: 0.7133 (mp0) cc_final: 0.6441 (mp0) REVERT: R 113 PHE cc_start: 0.8715 (t80) cc_final: 0.8445 (t80) REVERT: R 131 LYS cc_start: 0.7789 (OUTLIER) cc_final: 0.7301 (pttt) REVERT: S 23 ASN cc_start: 0.9018 (OUTLIER) cc_final: 0.8800 (m-40) REVERT: S 81 LEU cc_start: 0.8508 (OUTLIER) cc_final: 0.8032 (mt) REVERT: S 95 GLU cc_start: 0.7739 (mm-30) cc_final: 0.7481 (mm-30) REVERT: S 122 GLU cc_start: 0.8872 (tp30) cc_final: 0.8177 (tm-30) REVERT: S 126 GLU cc_start: 0.8703 (mm-30) cc_final: 0.8206 (mm-30) REVERT: T 40 ARG cc_start: 0.8375 (mtm110) cc_final: 0.7752 (mtm-85) REVERT: T 95 GLU cc_start: 0.8273 (mm-30) cc_final: 0.7999 (mm-30) REVERT: T 126 GLU cc_start: 0.8193 (mt-10) cc_final: 0.7829 (mt-10) REVERT: T 135 LYS cc_start: 0.9220 (tppp) cc_final: 0.8858 (mmtt) REVERT: T 137 TRP cc_start: 0.8168 (t60) cc_final: 0.7820 (t60) REVERT: T 150 PHE cc_start: 0.7456 (OUTLIER) cc_final: 0.6446 (t80) REVERT: U 4 TYR cc_start: 0.8688 (m-80) cc_final: 0.8454 (m-10) REVERT: U 23 ASN cc_start: 0.9095 (m-40) cc_final: 0.8828 (m110) REVERT: U 97 SER cc_start: 0.9408 (t) cc_final: 0.9041 (p) REVERT: U 111 ILE cc_start: 0.8981 (mp) cc_final: 0.8739 (mm) REVERT: U 134 ASN cc_start: 0.8026 (OUTLIER) cc_final: 0.7684 (p0) REVERT: U 138 GLU cc_start: 0.8846 (tp30) cc_final: 0.8488 (mm-30) REVERT: U 146 MET cc_start: 0.9262 (tpp) cc_final: 0.8818 (tpp) REVERT: V 37 CYS cc_start: 0.8889 (t) cc_final: 0.8443 (t) REVERT: V 104 SER cc_start: 0.8109 (OUTLIER) cc_final: 0.7444 (p) REVERT: V 106 GLU cc_start: 0.8646 (tp30) cc_final: 0.8355 (tt0) REVERT: V 138 GLU cc_start: 0.8768 (tp30) cc_final: 0.8052 (tt0) REVERT: V 148 ASN cc_start: 0.9028 (t0) cc_final: 0.8738 (m-40) REVERT: V 150 PHE cc_start: 0.8241 (OUTLIER) cc_final: 0.6814 (t80) REVERT: W 2 GLU cc_start: 0.8344 (mp0) cc_final: 0.8101 (mt-10) REVERT: W 32 GLU cc_start: 0.8582 (mm-30) cc_final: 0.8195 (mm-30) REVERT: W 58 GLU cc_start: 0.8620 (mm-30) cc_final: 0.8360 (mm-30) REVERT: W 76 ILE cc_start: 0.8962 (mt) cc_final: 0.8747 (mt) REVERT: W 95 GLU cc_start: 0.8127 (mm-30) cc_final: 0.7797 (mm-30) REVERT: W 126 GLU cc_start: 0.8200 (mt-10) cc_final: 0.7958 (mt-10) REVERT: W 135 LYS cc_start: 0.9187 (tppp) cc_final: 0.8908 (mmtt) REVERT: W 137 TRP cc_start: 0.8188 (t60) cc_final: 0.7851 (t60) REVERT: W 145 GLU cc_start: 0.8930 (tm-30) cc_final: 0.8728 (tm-30) REVERT: W 150 PHE cc_start: 0.7602 (OUTLIER) cc_final: 0.6459 (t80) REVERT: X 47 ASP cc_start: 0.7762 (p0) cc_final: 0.7441 (p0) REVERT: X 95 GLU cc_start: 0.8849 (mm-30) cc_final: 0.8248 (mm-30) REVERT: Y 46 GLU cc_start: 0.7597 (mp0) cc_final: 0.7211 (mp0) REVERT: Y 75 VAL cc_start: 0.8432 (OUTLIER) cc_final: 0.8040 (t) REVERT: Z 23 ASN cc_start: 0.9022 (OUTLIER) cc_final: 0.8800 (m-40) REVERT: Z 81 LEU cc_start: 0.8506 (OUTLIER) cc_final: 0.8039 (mt) REVERT: Z 95 GLU cc_start: 0.7737 (mm-30) cc_final: 0.7477 (mm-30) REVERT: Z 122 GLU cc_start: 0.8874 (tp30) cc_final: 0.8170 (tm-30) REVERT: Z 126 GLU cc_start: 0.8694 (mm-30) cc_final: 0.8198 (mm-30) REVERT: 0 15 PHE cc_start: 0.9594 (m-80) cc_final: 0.9339 (m-80) REVERT: 0 26 LEU cc_start: 0.7810 (tt) cc_final: 0.7595 (tt) REVERT: 0 59 ILE cc_start: 0.9065 (mt) cc_final: 0.8685 (mt) REVERT: 0 72 ILE cc_start: 0.8230 (OUTLIER) cc_final: 0.7969 (mm) REVERT: 0 98 LYS cc_start: 0.9290 (tppp) cc_final: 0.8995 (tppp) REVERT: 0 117 THR cc_start: 0.9246 (p) cc_final: 0.9007 (p) REVERT: 0 138 GLU cc_start: 0.8742 (tm-30) cc_final: 0.8078 (tt0) REVERT: 0 145 GLU cc_start: 0.9287 (tm-30) cc_final: 0.8988 (tm-30) REVERT: 1 3 ILE cc_start: 0.8582 (mt) cc_final: 0.8234 (mt) REVERT: 1 5 GLU cc_start: 0.8039 (mt-10) cc_final: 0.7831 (mt-10) REVERT: 1 18 VAL cc_start: 0.9496 (m) cc_final: 0.9256 (p) REVERT: 1 32 GLU cc_start: 0.8264 (tp30) cc_final: 0.7643 (mm-30) REVERT: 1 47 ASP cc_start: 0.7633 (p0) cc_final: 0.7430 (p0) REVERT: 1 98 LYS cc_start: 0.8808 (tppt) cc_final: 0.8412 (tppt) REVERT: 2 57 TRP cc_start: 0.6621 (t-100) cc_final: 0.6115 (t-100) REVERT: 2 72 ILE cc_start: 0.7546 (mm) cc_final: 0.7340 (mm) REVERT: 3 3 ILE cc_start: 0.8719 (mt) cc_final: 0.8181 (mt) REVERT: 3 18 VAL cc_start: 0.9439 (m) cc_final: 0.9143 (p) REVERT: 3 32 GLU cc_start: 0.8254 (tp30) cc_final: 0.7645 (mm-30) REVERT: 3 47 ASP cc_start: 0.7410 (p0) cc_final: 0.7136 (p0) REVERT: 3 146 MET cc_start: 0.8583 (tpt) cc_final: 0.8111 (tpt) REVERT: 4 14 ARG cc_start: 0.7636 (mtm-85) cc_final: 0.7177 (mtm-85) REVERT: 5 4 TYR cc_start: 0.6644 (m-10) cc_final: 0.6426 (m-10) REVERT: 6 36 ASP cc_start: 0.8755 (t0) cc_final: 0.8483 (t0) REVERT: 6 106 GLU cc_start: 0.7643 (tt0) cc_final: 0.6917 (tp30) REVERT: 6 126 GLU cc_start: 0.7572 (mt-10) cc_final: 0.6847 (mt-10) REVERT: 6 127 ARG cc_start: 0.8277 (mtt90) cc_final: 0.7520 (mpt180) REVERT: 6 146 MET cc_start: 0.8540 (mtp) cc_final: 0.8329 (mtp) REVERT: 7 40 ARG cc_start: 0.8746 (mtp-110) cc_final: 0.8531 (mtp85) REVERT: 7 58 GLU cc_start: 0.7145 (mp0) cc_final: 0.6813 (mp0) REVERT: 7 113 PHE cc_start: 0.8705 (t80) cc_final: 0.8445 (t80) REVERT: 7 131 LYS cc_start: 0.7760 (OUTLIER) cc_final: 0.7231 (pttt) REVERT: 8 46 GLU cc_start: 0.6726 (tm-30) cc_final: 0.6456 (tm-30) REVERT: 9 47 ASP cc_start: 0.7767 (p0) cc_final: 0.7448 (p0) REVERT: 9 95 GLU cc_start: 0.8848 (mm-30) cc_final: 0.8246 (mm-30) REVERT: b 23 ASN cc_start: 0.9130 (m-40) cc_final: 0.8916 (m110) REVERT: b 92 ILE cc_start: 0.8921 (mm) cc_final: 0.8458 (tt) REVERT: b 98 LYS cc_start: 0.8299 (mttt) cc_final: 0.8067 (mmtm) REVERT: b 111 ILE cc_start: 0.8943 (mp) cc_final: 0.8722 (mm) REVERT: b 134 ASN cc_start: 0.8037 (OUTLIER) cc_final: 0.7742 (p0) REVERT: b 135 LYS cc_start: 0.8981 (tppt) cc_final: 0.8770 (mmtt) REVERT: b 138 GLU cc_start: 0.8824 (tp30) cc_final: 0.8346 (tt0) REVERT: c 7 LYS cc_start: 0.8805 (mtmm) cc_final: 0.8602 (mmmt) REVERT: c 45 GLU cc_start: 0.7622 (tm-30) cc_final: 0.7313 (tm-30) REVERT: c 58 GLU cc_start: 0.9068 (mm-30) cc_final: 0.8413 (mt-10) REVERT: c 126 GLU cc_start: 0.8437 (mt-10) cc_final: 0.8211 (mt-10) REVERT: c 145 GLU cc_start: 0.8921 (tm-30) cc_final: 0.8073 (tm-30) REVERT: d 15 PHE cc_start: 0.9623 (m-80) cc_final: 0.9393 (m-80) REVERT: d 26 LEU cc_start: 0.7815 (tt) cc_final: 0.7589 (tt) REVERT: d 59 ILE cc_start: 0.8955 (mt) cc_final: 0.8548 (mt) REVERT: d 72 ILE cc_start: 0.8240 (OUTLIER) cc_final: 0.7974 (mm) REVERT: d 145 GLU cc_start: 0.9165 (tm-30) cc_final: 0.8906 (tm-30) REVERT: e 57 TRP cc_start: 0.6572 (t-100) cc_final: 0.6031 (t-100) REVERT: e 72 ILE cc_start: 0.7602 (mm) cc_final: 0.7390 (mm) REVERT: f 36 ASP cc_start: 0.8718 (t0) cc_final: 0.8461 (t0) REVERT: f 46 GLU cc_start: 0.8163 (mm-30) cc_final: 0.7866 (mp0) REVERT: f 106 GLU cc_start: 0.7648 (tt0) cc_final: 0.6903 (tp30) REVERT: f 146 MET cc_start: 0.8538 (mtp) cc_final: 0.8336 (mtp) REVERT: g 7 LYS cc_start: 0.8838 (mtmm) cc_final: 0.8582 (mmmt) REVERT: g 58 GLU cc_start: 0.8726 (mm-30) cc_final: 0.8414 (mt-10) REVERT: g 126 GLU cc_start: 0.8435 (mt-10) cc_final: 0.8212 (mt-10) REVERT: g 145 GLU cc_start: 0.9068 (tm-30) cc_final: 0.8357 (tm-30) REVERT: g 146 MET cc_start: 0.8759 (OUTLIER) cc_final: 0.8467 (ttm) REVERT: h 14 ARG cc_start: 0.7437 (OUTLIER) cc_final: 0.5704 (mtm-85) REVERT: h 47 ASP cc_start: 0.7725 (m-30) cc_final: 0.7042 (m-30) REVERT: h 120 THR cc_start: 0.8221 (m) cc_final: 0.7746 (p) REVERT: h 146 MET cc_start: 0.7051 (mtp) cc_final: 0.6786 (mtp) REVERT: i 90 ASP cc_start: 0.4954 (m-30) cc_final: 0.4663 (t0) REVERT: k 14 ARG cc_start: 0.7440 (OUTLIER) cc_final: 0.5711 (mtm-85) REVERT: k 47 ASP cc_start: 0.7722 (m-30) cc_final: 0.7044 (m-30) REVERT: k 82 ILE cc_start: 0.8907 (OUTLIER) cc_final: 0.8691 (tt) REVERT: k 120 THR cc_start: 0.8216 (m) cc_final: 0.7740 (p) REVERT: k 146 MET cc_start: 0.7061 (mtp) cc_final: 0.6801 (mtp) REVERT: l 14 ARG cc_start: 0.7666 (mtm-85) cc_final: 0.7201 (mtm-85) REVERT: l 49 THR cc_start: 0.8249 (OUTLIER) cc_final: 0.7705 (p) REVERT: m 4 TYR cc_start: 0.6639 (m-10) cc_final: 0.6417 (m-10) REVERT: n 5 GLU cc_start: 0.8093 (mt-10) cc_final: 0.7873 (mt-10) REVERT: n 18 VAL cc_start: 0.9498 (m) cc_final: 0.9268 (p) REVERT: n 32 GLU cc_start: 0.8268 (tp30) cc_final: 0.7647 (mm-30) REVERT: n 47 ASP cc_start: 0.7632 (p0) cc_final: 0.7414 (p0) REVERT: n 98 LYS cc_start: 0.8801 (tppt) cc_final: 0.8407 (tppt) REVERT: o 23 ASN cc_start: 0.8927 (m-40) cc_final: 0.8604 (m110) REVERT: o 24 HIS cc_start: 0.8513 (t-90) cc_final: 0.8290 (t-90) REVERT: o 65 GLU cc_start: 0.8095 (mm-30) cc_final: 0.7756 (mm-30) REVERT: o 102 ASN cc_start: 0.7576 (t0) cc_final: 0.7272 (t0) REVERT: p 4 TYR cc_start: 0.8699 (m-80) cc_final: 0.8350 (m-10) REVERT: p 5 GLU cc_start: 0.8890 (pm20) cc_final: 0.8349 (pt0) REVERT: p 23 ASN cc_start: 0.9131 (m-40) cc_final: 0.8915 (m110) REVERT: p 95 GLU cc_start: 0.8842 (mm-30) cc_final: 0.8569 (mm-30) REVERT: p 111 ILE cc_start: 0.8948 (OUTLIER) cc_final: 0.8719 (mm) REVERT: p 126 GLU cc_start: 0.8224 (mt-10) cc_final: 0.8024 (mt-10) REVERT: p 134 ASN cc_start: 0.8026 (OUTLIER) cc_final: 0.7720 (p0) REVERT: p 135 LYS cc_start: 0.9015 (tppt) cc_final: 0.8809 (mmtt) REVERT: p 137 TRP cc_start: 0.9001 (t60) cc_final: 0.8303 (t60) REVERT: p 138 GLU cc_start: 0.8888 (tp30) cc_final: 0.8323 (tt0) REVERT: p 146 MET cc_start: 0.9177 (tpp) cc_final: 0.8896 (tpp) REVERT: p 153 LEU cc_start: 0.8872 (tp) cc_final: 0.8672 (tp) REVERT: q 15 PHE cc_start: 0.9581 (m-80) cc_final: 0.9300 (m-80) REVERT: q 26 LEU cc_start: 0.7796 (tt) cc_final: 0.7530 (tt) REVERT: q 59 ILE cc_start: 0.9047 (mt) cc_final: 0.8675 (mt) REVERT: q 72 ILE cc_start: 0.8243 (OUTLIER) cc_final: 0.7969 (mm) REVERT: q 76 ILE cc_start: 0.8911 (mt) cc_final: 0.8636 (mm) REVERT: q 138 GLU cc_start: 0.8777 (tm-30) cc_final: 0.8154 (tt0) REVERT: q 145 GLU cc_start: 0.9189 (tm-30) cc_final: 0.8954 (tm-30) REVERT: r 57 TRP cc_start: 0.6614 (t-100) cc_final: 0.6105 (t-100) REVERT: r 72 ILE cc_start: 0.7546 (mm) cc_final: 0.7340 (mm) REVERT: r 154 ARG cc_start: 0.6919 (mmm-85) cc_final: 0.6705 (mmm-85) REVERT: s 23 ASN cc_start: 0.8920 (m-40) cc_final: 0.8594 (m110) REVERT: s 24 HIS cc_start: 0.8518 (t-90) cc_final: 0.8309 (t-90) REVERT: s 65 GLU cc_start: 0.8078 (mm-30) cc_final: 0.7665 (mm-30) REVERT: s 102 ASN cc_start: 0.7346 (t0) cc_final: 0.7010 (t0) REVERT: s 126 GLU cc_start: 0.7456 (OUTLIER) cc_final: 0.7256 (mt-10) REVERT: t 23 ASN cc_start: 0.9028 (OUTLIER) cc_final: 0.8791 (m-40) REVERT: t 81 LEU cc_start: 0.8508 (OUTLIER) cc_final: 0.8040 (mt) REVERT: t 95 GLU cc_start: 0.7742 (mm-30) cc_final: 0.7479 (mm-30) REVERT: t 122 GLU cc_start: 0.8871 (tp30) cc_final: 0.8176 (tm-30) REVERT: t 126 GLU cc_start: 0.8651 (mm-30) cc_final: 0.8186 (mm-30) REVERT: u 1 MET cc_start: 0.9015 (ttm) cc_final: 0.8475 (ttp) REVERT: u 37 CYS cc_start: 0.8881 (t) cc_final: 0.8430 (t) REVERT: u 104 SER cc_start: 0.8384 (OUTLIER) cc_final: 0.7891 (p) REVERT: u 106 GLU cc_start: 0.8650 (tp30) cc_final: 0.8342 (tt0) REVERT: u 138 GLU cc_start: 0.8764 (tp30) cc_final: 0.8060 (tt0) REVERT: u 148 ASN cc_start: 0.8984 (t0) cc_final: 0.8773 (m-40) REVERT: v 47 ASP cc_start: 0.7752 (p0) cc_final: 0.7434 (p0) REVERT: v 72 ILE cc_start: 0.5463 (OUTLIER) cc_final: 0.4834 (pt) REVERT: v 95 GLU cc_start: 0.8844 (mm-30) cc_final: 0.8234 (mm-30) REVERT: x 32 GLU cc_start: 0.8589 (mm-30) cc_final: 0.8202 (mm-30) REVERT: x 58 GLU cc_start: 0.8631 (mm-30) cc_final: 0.8228 (mm-30) REVERT: x 76 ILE cc_start: 0.8954 (mt) cc_final: 0.8746 (mt) REVERT: x 95 GLU cc_start: 0.8092 (mm-30) cc_final: 0.7701 (mm-30) REVERT: x 126 GLU cc_start: 0.8187 (mt-10) cc_final: 0.7944 (mt-10) REVERT: x 135 LYS cc_start: 0.9189 (tppp) cc_final: 0.8914 (mmtt) REVERT: x 137 TRP cc_start: 0.8167 (t60) cc_final: 0.7847 (t60) REVERT: x 145 GLU cc_start: 0.9036 (tm-30) cc_final: 0.8803 (tm-30) REVERT: x 150 PHE cc_start: 0.7659 (OUTLIER) cc_final: 0.6581 (t80) outliers start: 421 outliers final: 210 residues processed: 2366 average time/residue: 0.7192 time to fit residues: 2861.0589 Evaluate side-chains 2018 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 248 poor density : 1770 time to evaluate : 6.069 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 71 ASP Chi-restraints excluded: chain A residue 90 ASP Chi-restraints excluded: chain A residue 126 GLU Chi-restraints excluded: chain B residue 82 ILE Chi-restraints excluded: chain B residue 116 ILE Chi-restraints excluded: chain C residue 20 SER Chi-restraints excluded: chain C residue 66 LEU Chi-restraints excluded: chain C residue 135 LYS Chi-restraints excluded: chain C residue 146 MET Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 82 ILE Chi-restraints excluded: chain D residue 115 VAL Chi-restraints excluded: chain D residue 130 THR Chi-restraints excluded: chain E residue 18 VAL Chi-restraints excluded: chain E residue 49 THR Chi-restraints excluded: chain E residue 75 VAL Chi-restraints excluded: chain F residue 37 CYS Chi-restraints excluded: chain F residue 134 ASN Chi-restraints excluded: chain F residue 141 LEU Chi-restraints excluded: chain G residue 48 ILE Chi-restraints excluded: chain G residue 116 ILE Chi-restraints excluded: chain G residue 117 THR Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 76 ILE Chi-restraints excluded: chain H residue 80 VAL Chi-restraints excluded: chain I residue 36 ASP Chi-restraints excluded: chain J residue 47 ASP Chi-restraints excluded: chain J residue 61 VAL Chi-restraints excluded: chain J residue 97 SER Chi-restraints excluded: chain J residue 115 VAL Chi-restraints excluded: chain J residue 134 ASN Chi-restraints excluded: chain K residue 17 ILE Chi-restraints excluded: chain K residue 48 ILE Chi-restraints excluded: chain K residue 112 THR Chi-restraints excluded: chain L residue 3 ILE Chi-restraints excluded: chain L residue 29 ARG Chi-restraints excluded: chain L residue 48 ILE Chi-restraints excluded: chain L residue 50 LEU Chi-restraints excluded: chain L residue 95 GLU Chi-restraints excluded: chain L residue 104 SER Chi-restraints excluded: chain L residue 120 THR Chi-restraints excluded: chain M residue 3 ILE Chi-restraints excluded: chain M residue 48 ILE Chi-restraints excluded: chain M residue 116 ILE Chi-restraints excluded: chain M residue 117 THR Chi-restraints excluded: chain M residue 149 LEU Chi-restraints excluded: chain N residue 17 ILE Chi-restraints excluded: chain N residue 46 GLU Chi-restraints excluded: chain N residue 47 ASP Chi-restraints excluded: chain N residue 119 ASP Chi-restraints excluded: chain O residue 17 ILE Chi-restraints excluded: chain O residue 46 GLU Chi-restraints excluded: chain O residue 47 ASP Chi-restraints excluded: chain O residue 119 ASP Chi-restraints excluded: chain P residue 82 ILE Chi-restraints excluded: chain P residue 116 ILE Chi-restraints excluded: chain Q residue 75 VAL Chi-restraints excluded: chain Q residue 76 ILE Chi-restraints excluded: chain Q residue 80 VAL Chi-restraints excluded: chain R residue 17 ILE Chi-restraints excluded: chain R residue 48 ILE Chi-restraints excluded: chain R residue 112 THR Chi-restraints excluded: chain R residue 131 LYS Chi-restraints excluded: chain S residue 3 ILE Chi-restraints excluded: chain S residue 23 ASN Chi-restraints excluded: chain S residue 27 VAL Chi-restraints excluded: chain S residue 75 VAL Chi-restraints excluded: chain S residue 81 LEU Chi-restraints excluded: chain S residue 86 THR Chi-restraints excluded: chain S residue 145 GLU Chi-restraints excluded: chain T residue 38 ILE Chi-restraints excluded: chain T residue 103 LEU Chi-restraints excluded: chain T residue 120 THR Chi-restraints excluded: chain T residue 132 HIS Chi-restraints excluded: chain T residue 149 LEU Chi-restraints excluded: chain T residue 150 PHE Chi-restraints excluded: chain U residue 27 VAL Chi-restraints excluded: chain U residue 47 ASP Chi-restraints excluded: chain U residue 56 SER Chi-restraints excluded: chain U residue 120 THR Chi-restraints excluded: chain U residue 131 LYS Chi-restraints excluded: chain U residue 134 ASN Chi-restraints excluded: chain V residue 3 ILE Chi-restraints excluded: chain V residue 9 THR Chi-restraints excluded: chain V residue 48 ILE Chi-restraints excluded: chain V residue 59 ILE Chi-restraints excluded: chain V residue 104 SER Chi-restraints excluded: chain V residue 120 THR Chi-restraints excluded: chain V residue 150 PHE Chi-restraints excluded: chain W residue 38 ILE Chi-restraints excluded: chain W residue 103 LEU Chi-restraints excluded: chain W residue 120 THR Chi-restraints excluded: chain W residue 132 HIS Chi-restraints excluded: chain W residue 149 LEU Chi-restraints excluded: chain W residue 150 PHE Chi-restraints excluded: chain W residue 152 SER Chi-restraints excluded: chain X residue 2 GLU Chi-restraints excluded: chain X residue 130 THR Chi-restraints excluded: chain Y residue 75 VAL Chi-restraints excluded: chain Y residue 76 ILE Chi-restraints excluded: chain Y residue 80 VAL Chi-restraints excluded: chain Z residue 3 ILE Chi-restraints excluded: chain Z residue 23 ASN Chi-restraints excluded: chain Z residue 27 VAL Chi-restraints excluded: chain Z residue 75 VAL Chi-restraints excluded: chain Z residue 81 LEU Chi-restraints excluded: chain Z residue 86 THR Chi-restraints excluded: chain Z residue 145 GLU Chi-restraints excluded: chain 0 residue 72 ILE Chi-restraints excluded: chain 0 residue 92 ILE Chi-restraints excluded: chain 0 residue 115 VAL Chi-restraints excluded: chain 0 residue 120 THR Chi-restraints excluded: chain 1 residue 24 HIS Chi-restraints excluded: chain 1 residue 75 VAL Chi-restraints excluded: chain 1 residue 115 VAL Chi-restraints excluded: chain 1 residue 117 THR Chi-restraints excluded: chain 1 residue 119 ASP Chi-restraints excluded: chain 2 residue 75 VAL Chi-restraints excluded: chain 2 residue 86 THR Chi-restraints excluded: chain 2 residue 149 LEU Chi-restraints excluded: chain 3 residue 24 HIS Chi-restraints excluded: chain 3 residue 75 VAL Chi-restraints excluded: chain 3 residue 117 THR Chi-restraints excluded: chain 3 residue 119 ASP Chi-restraints excluded: chain 4 residue 18 VAL Chi-restraints excluded: chain 4 residue 75 VAL Chi-restraints excluded: chain 5 residue 37 CYS Chi-restraints excluded: chain 5 residue 134 ASN Chi-restraints excluded: chain 5 residue 141 LEU Chi-restraints excluded: chain 6 residue 1 MET Chi-restraints excluded: chain 6 residue 53 VAL Chi-restraints excluded: chain 6 residue 71 ASP Chi-restraints excluded: chain 6 residue 90 ASP Chi-restraints excluded: chain 7 residue 17 ILE Chi-restraints excluded: chain 7 residue 27 VAL Chi-restraints excluded: chain 7 residue 48 ILE Chi-restraints excluded: chain 7 residue 112 THR Chi-restraints excluded: chain 7 residue 131 LYS Chi-restraints excluded: chain 8 residue 3 ILE Chi-restraints excluded: chain 8 residue 48 ILE Chi-restraints excluded: chain 8 residue 116 ILE Chi-restraints excluded: chain 8 residue 117 THR Chi-restraints excluded: chain 8 residue 149 LEU Chi-restraints excluded: chain 9 residue 2 GLU Chi-restraints excluded: chain 9 residue 117 THR Chi-restraints excluded: chain 9 residue 130 THR Chi-restraints excluded: chain a residue 36 ASP Chi-restraints excluded: chain a residue 141 LEU Chi-restraints excluded: chain b residue 27 VAL Chi-restraints excluded: chain b residue 47 ASP Chi-restraints excluded: chain b residue 56 SER Chi-restraints excluded: chain b residue 97 SER Chi-restraints excluded: chain b residue 120 THR Chi-restraints excluded: chain b residue 131 LYS Chi-restraints excluded: chain b residue 134 ASN Chi-restraints excluded: chain c residue 20 SER Chi-restraints excluded: chain c residue 59 ILE Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain c residue 135 LYS Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain d residue 72 ILE Chi-restraints excluded: chain d residue 92 ILE Chi-restraints excluded: chain d residue 115 VAL Chi-restraints excluded: chain d residue 120 THR Chi-restraints excluded: chain e residue 75 VAL Chi-restraints excluded: chain e residue 86 THR Chi-restraints excluded: chain e residue 149 LEU Chi-restraints excluded: chain f residue 1 MET Chi-restraints excluded: chain f residue 71 ASP Chi-restraints excluded: chain f residue 90 ASP Chi-restraints excluded: chain g residue 135 LYS Chi-restraints excluded: chain g residue 146 MET Chi-restraints excluded: chain g residue 152 SER Chi-restraints excluded: chain h residue 14 ARG Chi-restraints excluded: chain h residue 115 VAL Chi-restraints excluded: chain h residue 130 THR Chi-restraints excluded: chain i residue 48 ILE Chi-restraints excluded: chain i residue 66 LEU Chi-restraints excluded: chain i residue 119 ASP Chi-restraints excluded: chain j residue 82 ILE Chi-restraints excluded: chain j residue 116 ILE Chi-restraints excluded: chain k residue 14 ARG Chi-restraints excluded: chain k residue 82 ILE Chi-restraints excluded: chain k residue 115 VAL Chi-restraints excluded: chain k residue 130 THR Chi-restraints excluded: chain l residue 18 VAL Chi-restraints excluded: chain l residue 49 THR Chi-restraints excluded: chain l residue 75 VAL Chi-restraints excluded: chain m residue 37 CYS Chi-restraints excluded: chain m residue 134 ASN Chi-restraints excluded: chain m residue 141 LEU Chi-restraints excluded: chain n residue 24 HIS Chi-restraints excluded: chain n residue 75 VAL Chi-restraints excluded: chain n residue 115 VAL Chi-restraints excluded: chain n residue 117 THR Chi-restraints excluded: chain n residue 119 ASP Chi-restraints excluded: chain o residue 47 ASP Chi-restraints excluded: chain o residue 61 VAL Chi-restraints excluded: chain o residue 97 SER Chi-restraints excluded: chain o residue 115 VAL Chi-restraints excluded: chain o residue 134 ASN Chi-restraints excluded: chain p residue 27 VAL Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 111 ILE Chi-restraints excluded: chain p residue 120 THR Chi-restraints excluded: chain p residue 131 LYS Chi-restraints excluded: chain p residue 134 ASN Chi-restraints excluded: chain q residue 72 ILE Chi-restraints excluded: chain q residue 92 ILE Chi-restraints excluded: chain q residue 115 VAL Chi-restraints excluded: chain q residue 120 THR Chi-restraints excluded: chain r residue 75 VAL Chi-restraints excluded: chain r residue 86 THR Chi-restraints excluded: chain r residue 149 LEU Chi-restraints excluded: chain s residue 47 ASP Chi-restraints excluded: chain s residue 59 ILE Chi-restraints excluded: chain s residue 61 VAL Chi-restraints excluded: chain s residue 97 SER Chi-restraints excluded: chain s residue 115 VAL Chi-restraints excluded: chain s residue 126 GLU Chi-restraints excluded: chain s residue 134 ASN Chi-restraints excluded: chain t residue 3 ILE Chi-restraints excluded: chain t residue 23 ASN Chi-restraints excluded: chain t residue 27 VAL Chi-restraints excluded: chain t residue 75 VAL Chi-restraints excluded: chain t residue 81 LEU Chi-restraints excluded: chain t residue 86 THR Chi-restraints excluded: chain t residue 145 GLU Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 9 THR Chi-restraints excluded: chain u residue 48 ILE Chi-restraints excluded: chain u residue 59 ILE Chi-restraints excluded: chain u residue 98 LYS Chi-restraints excluded: chain u residue 104 SER Chi-restraints excluded: chain u residue 120 THR Chi-restraints excluded: chain v residue 2 GLU Chi-restraints excluded: chain v residue 72 ILE Chi-restraints excluded: chain v residue 117 THR Chi-restraints excluded: chain v residue 130 THR Chi-restraints excluded: chain w residue 36 ASP Chi-restraints excluded: chain x residue 38 ILE Chi-restraints excluded: chain x residue 103 LEU Chi-restraints excluded: chain x residue 120 THR Chi-restraints excluded: chain x residue 132 HIS Chi-restraints excluded: chain x residue 149 LEU Chi-restraints excluded: chain x residue 150 PHE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 808 optimal weight: 0.0970 chunk 615 optimal weight: 0.4980 chunk 424 optimal weight: 8.9990 chunk 90 optimal weight: 10.0000 chunk 390 optimal weight: 10.0000 chunk 549 optimal weight: 7.9990 chunk 821 optimal weight: 3.9990 chunk 869 optimal weight: 6.9990 chunk 429 optimal weight: 0.7980 chunk 778 optimal weight: 10.0000 chunk 234 optimal weight: 1.9990 overall best weight: 1.4782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 134 ASN D 148 ASN H 134 ASN P 134 ASN Q 134 ASN Y 134 ASN 2 41 HIS ** 7 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 41 HIS h 148 ASN j 134 ASN q 148 ASN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7748 moved from start: 1.0659 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 71640 Z= 0.218 Angle : 0.624 10.912 96780 Z= 0.318 Chirality : 0.047 0.194 11220 Planarity : 0.005 0.049 12480 Dihedral : 4.899 52.237 9966 Min Nonbonded Distance : 2.128 Molprobity Statistics. All-atom Clashscore : 13.50 Ramachandran Plot: Outliers : 0.35 % Allowed : 3.22 % Favored : 96.43 % Rotamer: Outliers : 4.83 % Allowed : 23.64 % Favored : 71.53 % 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 (0.09), residues: 9120 helix: 0.31 (0.08), residues: 4380 sheet: -0.29 (0.12), residues: 1980 loop : -0.68 (0.12), residues: 2760 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP d 137 HIS 0.008 0.001 HIS Y 41 PHE 0.029 0.002 PHE s 113 TYR 0.012 0.001 TYR 9 4 ARG 0.011 0.001 ARG O 44 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2287 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 348 poor density : 1939 time to evaluate : 6.085 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 106 GLU cc_start: 0.7616 (tt0) cc_final: 0.6943 (tp30) REVERT: A 127 ARG cc_start: 0.8311 (mtt90) cc_final: 0.7611 (mpt180) REVERT: A 130 THR cc_start: 0.7036 (m) cc_final: 0.6239 (p) REVERT: A 149 LEU cc_start: 0.8869 (OUTLIER) cc_final: 0.8667 (tp) REVERT: C 45 GLU cc_start: 0.7658 (tm-30) cc_final: 0.7222 (tm-30) REVERT: C 58 GLU cc_start: 0.8975 (mm-30) cc_final: 0.8569 (mm-30) REVERT: C 125 ILE cc_start: 0.7857 (mm) cc_final: 0.7628 (mm) REVERT: C 126 GLU cc_start: 0.8516 (mt-10) cc_final: 0.8295 (mt-10) REVERT: C 135 LYS cc_start: 0.8757 (OUTLIER) cc_final: 0.8405 (tptt) REVERT: C 146 MET cc_start: 0.8707 (ttm) cc_final: 0.8442 (ttm) REVERT: D 2 GLU cc_start: 0.6385 (pm20) cc_final: 0.6113 (pt0) REVERT: D 90 ASP cc_start: 0.6284 (OUTLIER) cc_final: 0.6078 (t0) REVERT: F 24 HIS cc_start: 0.8536 (t-90) cc_final: 0.8059 (t-90) REVERT: G 29 ARG cc_start: 0.6944 (mmt90) cc_final: 0.6682 (mmm160) REVERT: G 98 LYS cc_start: 0.7065 (OUTLIER) cc_final: 0.6530 (pttt) REVERT: I 138 GLU cc_start: 0.7842 (mm-30) cc_final: 0.7637 (mm-30) REVERT: J 36 ASP cc_start: 0.8294 (t0) cc_final: 0.7735 (t0) REVERT: J 102 ASN cc_start: 0.7787 (t0) cc_final: 0.7327 (t0) REVERT: J 134 ASN cc_start: 0.8856 (OUTLIER) cc_final: 0.8249 (p0) REVERT: K 7 LYS cc_start: 0.8574 (tmtt) cc_final: 0.8342 (mptt) REVERT: L 15 PHE cc_start: 0.8670 (m-80) cc_final: 0.8388 (m-80) REVERT: L 97 SER cc_start: 0.9262 (m) cc_final: 0.8685 (p) REVERT: L 98 LYS cc_start: 0.8256 (ttpt) cc_final: 0.8051 (ttpt) REVERT: L 104 SER cc_start: 0.8117 (OUTLIER) cc_final: 0.7464 (p) REVERT: L 106 GLU cc_start: 0.8646 (tp30) cc_final: 0.8411 (tt0) REVERT: L 126 GLU cc_start: 0.8325 (mt-10) cc_final: 0.7976 (mt-10) REVERT: L 138 GLU cc_start: 0.8827 (tp30) cc_final: 0.8117 (tt0) REVERT: M 29 ARG cc_start: 0.6945 (mmt90) cc_final: 0.6662 (mmm160) REVERT: M 52 ARG cc_start: 0.8193 (mtp85) cc_final: 0.7910 (mtt-85) REVERT: M 98 LYS cc_start: 0.7014 (OUTLIER) cc_final: 0.6458 (pttt) REVERT: N 90 ASP cc_start: 0.4976 (m-30) cc_final: 0.4655 (t0) REVERT: O 90 ASP cc_start: 0.4979 (m-30) cc_final: 0.4620 (t0) REVERT: Q 1 MET cc_start: 0.5760 (OUTLIER) cc_final: 0.5507 (ppp) REVERT: R 1 MET cc_start: 0.5259 (ttt) cc_final: 0.4408 (tmm) REVERT: S 81 LEU cc_start: 0.8437 (mp) cc_final: 0.8113 (mt) REVERT: S 122 GLU cc_start: 0.8902 (tp30) cc_final: 0.8108 (tm-30) REVERT: S 126 GLU cc_start: 0.8491 (mm-30) cc_final: 0.8063 (mm-30) REVERT: S 145 GLU cc_start: 0.8600 (OUTLIER) cc_final: 0.8166 (tp30) REVERT: T 2 GLU cc_start: 0.8303 (mp0) cc_final: 0.8039 (mt-10) REVERT: T 40 ARG cc_start: 0.8275 (mtm110) cc_final: 0.7918 (mtm110) REVERT: T 57 TRP cc_start: 0.8886 (OUTLIER) cc_final: 0.7290 (t-100) REVERT: T 76 ILE cc_start: 0.8691 (mt) cc_final: 0.8451 (mt) REVERT: T 123 GLN cc_start: 0.7434 (OUTLIER) cc_final: 0.6624 (pt0) REVERT: T 126 GLU cc_start: 0.8147 (mt-10) cc_final: 0.7944 (mt-10) REVERT: T 135 LYS cc_start: 0.9053 (tppp) cc_final: 0.8776 (mmtt) REVERT: T 137 TRP cc_start: 0.8045 (t60) cc_final: 0.7650 (t60) REVERT: T 150 PHE cc_start: 0.7631 (OUTLIER) cc_final: 0.6673 (t80) REVERT: U 23 ASN cc_start: 0.9098 (m-40) cc_final: 0.8749 (m110) REVERT: U 30 LEU cc_start: 0.8937 (OUTLIER) cc_final: 0.8499 (tt) REVERT: U 134 ASN cc_start: 0.7748 (OUTLIER) cc_final: 0.7416 (p0) REVERT: V 1 MET cc_start: 0.8924 (ttm) cc_final: 0.8634 (ttp) REVERT: V 104 SER cc_start: 0.7876 (OUTLIER) cc_final: 0.7330 (p) REVERT: V 106 GLU cc_start: 0.8644 (tp30) cc_final: 0.8386 (tt0) REVERT: V 126 GLU cc_start: 0.8284 (mt-10) cc_final: 0.7943 (mt-10) REVERT: V 138 GLU cc_start: 0.8822 (tp30) cc_final: 0.8085 (tt0) REVERT: V 150 PHE cc_start: 0.8132 (OUTLIER) cc_final: 0.6984 (t80) REVERT: W 28 ASP cc_start: 0.7854 (m-30) cc_final: 0.7649 (t0) REVERT: W 32 GLU cc_start: 0.8647 (mm-30) cc_final: 0.8131 (mm-30) REVERT: W 95 GLU cc_start: 0.8074 (mm-30) cc_final: 0.7649 (mm-30) REVERT: W 123 GLN cc_start: 0.7293 (OUTLIER) cc_final: 0.6442 (pt0) REVERT: W 135 LYS cc_start: 0.9214 (tppp) cc_final: 0.8993 (mmtt) REVERT: W 137 TRP cc_start: 0.8100 (t60) cc_final: 0.7516 (t60) REVERT: W 145 GLU cc_start: 0.8881 (tm-30) cc_final: 0.8681 (tm-30) REVERT: W 150 PHE cc_start: 0.7646 (OUTLIER) cc_final: 0.6666 (t80) REVERT: X 95 GLU cc_start: 0.8777 (mm-30) cc_final: 0.8139 (mm-30) REVERT: Y 1 MET cc_start: 0.5487 (ppp) cc_final: 0.4963 (ppp) REVERT: Z 81 LEU cc_start: 0.8436 (mp) cc_final: 0.8106 (mt) REVERT: Z 122 GLU cc_start: 0.8901 (tp30) cc_final: 0.8098 (tm-30) REVERT: Z 126 GLU cc_start: 0.8490 (mm-30) cc_final: 0.8076 (mm-30) REVERT: Z 145 GLU cc_start: 0.8601 (OUTLIER) cc_final: 0.8168 (tp30) REVERT: 0 26 LEU cc_start: 0.7766 (tt) cc_final: 0.7438 (tt) REVERT: 0 32 GLU cc_start: 0.8496 (tp30) cc_final: 0.7728 (mm-30) REVERT: 0 59 ILE cc_start: 0.9009 (mt) cc_final: 0.8650 (mt) REVERT: 0 72 ILE cc_start: 0.8418 (OUTLIER) cc_final: 0.8150 (mm) REVERT: 0 98 LYS cc_start: 0.9329 (tppp) cc_final: 0.9079 (tppp) REVERT: 0 126 GLU cc_start: 0.8245 (mt-10) cc_final: 0.7957 (mt-10) REVERT: 0 138 GLU cc_start: 0.8787 (tm-30) cc_final: 0.8265 (tt0) REVERT: 0 145 GLU cc_start: 0.9108 (tm-30) cc_final: 0.8685 (tm-30) REVERT: 1 18 VAL cc_start: 0.9540 (m) cc_final: 0.9289 (p) REVERT: 1 32 GLU cc_start: 0.8149 (tp30) cc_final: 0.7818 (tp30) REVERT: 1 58 GLU cc_start: 0.8079 (mt-10) cc_final: 0.7518 (mt-10) REVERT: 1 69 LYS cc_start: 0.9261 (mttp) cc_final: 0.9010 (mtmm) REVERT: 1 98 LYS cc_start: 0.8870 (tppt) cc_final: 0.8279 (tppt) REVERT: 2 36 ASP cc_start: 0.8239 (t70) cc_final: 0.7374 (t0) REVERT: 3 18 VAL cc_start: 0.9528 (m) cc_final: 0.9262 (p) REVERT: 3 32 GLU cc_start: 0.8145 (tp30) cc_final: 0.7812 (tp30) REVERT: 3 58 GLU cc_start: 0.8008 (mt-10) cc_final: 0.7752 (mt-10) REVERT: 3 69 LYS cc_start: 0.9200 (mttp) cc_final: 0.8970 (mtmm) REVERT: 3 106 GLU cc_start: 0.8411 (tp30) cc_final: 0.7649 (tt0) REVERT: 5 24 HIS cc_start: 0.8576 (t-90) cc_final: 0.8118 (t-90) REVERT: 6 20 SER cc_start: 0.8871 (p) cc_final: 0.8537 (m) REVERT: 6 106 GLU cc_start: 0.7603 (tt0) cc_final: 0.6879 (tp30) REVERT: 6 127 ARG cc_start: 0.8282 (mtt90) cc_final: 0.7547 (mpt180) REVERT: 6 130 THR cc_start: 0.6895 (m) cc_final: 0.6214 (p) REVERT: 6 146 MET cc_start: 0.8748 (mtp) cc_final: 0.8537 (mtp) REVERT: 7 1 MET cc_start: 0.5244 (ttt) cc_final: 0.4383 (tmm) REVERT: 8 29 ARG cc_start: 0.6954 (mmt90) cc_final: 0.6683 (mmm160) REVERT: 9 95 GLU cc_start: 0.8780 (mm-30) cc_final: 0.8163 (mm-30) REVERT: b 23 ASN cc_start: 0.9169 (m-40) cc_final: 0.8704 (m110) REVERT: b 30 LEU cc_start: 0.8935 (OUTLIER) cc_final: 0.8497 (tt) REVERT: b 49 THR cc_start: 0.9037 (OUTLIER) cc_final: 0.8309 (p) REVERT: b 134 ASN cc_start: 0.7703 (OUTLIER) cc_final: 0.7422 (p0) REVERT: b 135 LYS cc_start: 0.9085 (tppt) cc_final: 0.8885 (mmtt) REVERT: c 45 GLU cc_start: 0.7661 (tm-30) cc_final: 0.7238 (tm-30) REVERT: c 58 GLU cc_start: 0.9013 (mm-30) cc_final: 0.8441 (mt-10) REVERT: c 102 ASN cc_start: 0.8904 (t0) cc_final: 0.8627 (t0) REVERT: c 125 ILE cc_start: 0.7870 (mm) cc_final: 0.7650 (mm) REVERT: c 126 GLU cc_start: 0.8536 (mt-10) cc_final: 0.8317 (mt-10) REVERT: c 135 LYS cc_start: 0.8745 (OUTLIER) cc_final: 0.8406 (tptt) REVERT: c 145 GLU cc_start: 0.8935 (tm-30) cc_final: 0.8115 (tm-30) REVERT: d 26 LEU cc_start: 0.7754 (tt) cc_final: 0.7363 (tt) REVERT: d 32 GLU cc_start: 0.8321 (tp30) cc_final: 0.7694 (mm-30) REVERT: d 58 GLU cc_start: 0.8265 (mt-10) cc_final: 0.8060 (mt-10) REVERT: d 59 ILE cc_start: 0.8826 (mt) cc_final: 0.8430 (mt) REVERT: d 72 ILE cc_start: 0.8342 (OUTLIER) cc_final: 0.8097 (mm) REVERT: d 107 LEU cc_start: 0.8488 (OUTLIER) cc_final: 0.8218 (mm) REVERT: d 138 GLU cc_start: 0.8685 (tm-30) cc_final: 0.8102 (tt0) REVERT: d 151 LYS cc_start: 0.8563 (ttmm) cc_final: 0.8280 (mtpt) REVERT: e 36 ASP cc_start: 0.8237 (t70) cc_final: 0.7366 (t0) REVERT: f 106 GLU cc_start: 0.7577 (tt0) cc_final: 0.6877 (tp30) REVERT: g 45 GLU cc_start: 0.7873 (tm-30) cc_final: 0.7401 (tm-30) REVERT: g 58 GLU cc_start: 0.8673 (mm-30) cc_final: 0.8372 (mt-10) REVERT: g 102 ASN cc_start: 0.8968 (t0) cc_final: 0.8667 (t0) REVERT: g 125 ILE cc_start: 0.7878 (mm) cc_final: 0.7651 (mm) REVERT: g 126 GLU cc_start: 0.8513 (mt-10) cc_final: 0.8293 (mt-10) REVERT: g 135 LYS cc_start: 0.8766 (OUTLIER) cc_final: 0.8412 (tptt) REVERT: g 146 MET cc_start: 0.8671 (ttm) cc_final: 0.8442 (ttm) REVERT: h 90 ASP cc_start: 0.6313 (OUTLIER) cc_final: 0.6104 (t0) REVERT: i 90 ASP cc_start: 0.4964 (m-30) cc_final: 0.4617 (t0) REVERT: j 14 ARG cc_start: 0.8204 (mtm-85) cc_final: 0.7904 (mtm-85) REVERT: k 90 ASP cc_start: 0.6294 (OUTLIER) cc_final: 0.6094 (t0) REVERT: n 18 VAL cc_start: 0.9545 (m) cc_final: 0.9289 (p) REVERT: n 32 GLU cc_start: 0.8148 (tp30) cc_final: 0.7810 (tp30) REVERT: n 58 GLU cc_start: 0.7952 (mt-10) cc_final: 0.7386 (mt-10) REVERT: n 69 LYS cc_start: 0.9192 (mttp) cc_final: 0.8942 (mtmm) REVERT: n 98 LYS cc_start: 0.8863 (tppt) cc_final: 0.8283 (tppt) REVERT: o 36 ASP cc_start: 0.8303 (t0) cc_final: 0.7755 (t0) REVERT: o 102 ASN cc_start: 0.7550 (t0) cc_final: 0.7168 (t0) REVERT: o 134 ASN cc_start: 0.8848 (OUTLIER) cc_final: 0.8220 (p0) REVERT: p 4 TYR cc_start: 0.8712 (m-80) cc_final: 0.8467 (m-10) REVERT: p 23 ASN cc_start: 0.9142 (m-40) cc_final: 0.8672 (m110) REVERT: p 30 LEU cc_start: 0.8953 (OUTLIER) cc_final: 0.8519 (tt) REVERT: p 126 GLU cc_start: 0.8329 (mt-10) cc_final: 0.8123 (mt-10) REVERT: p 134 ASN cc_start: 0.7843 (OUTLIER) cc_final: 0.7508 (p0) REVERT: p 137 TRP cc_start: 0.9057 (t60) cc_final: 0.8599 (t60) REVERT: q 15 PHE cc_start: 0.9593 (m-80) cc_final: 0.9257 (m-80) REVERT: q 26 LEU cc_start: 0.7747 (tt) cc_final: 0.7454 (tt) REVERT: q 32 GLU cc_start: 0.8492 (tp30) cc_final: 0.7781 (mm-30) REVERT: q 45 GLU cc_start: 0.7889 (tt0) cc_final: 0.7497 (tm-30) REVERT: q 59 ILE cc_start: 0.9009 (mt) cc_final: 0.8642 (mt) REVERT: q 72 ILE cc_start: 0.8324 (OUTLIER) cc_final: 0.8053 (mm) REVERT: q 107 LEU cc_start: 0.8389 (OUTLIER) cc_final: 0.8077 (mm) REVERT: q 138 GLU cc_start: 0.8760 (tm-30) cc_final: 0.8239 (tt0) REVERT: s 36 ASP cc_start: 0.8296 (t0) cc_final: 0.7748 (t0) REVERT: s 102 ASN cc_start: 0.7359 (t0) cc_final: 0.6993 (t0) REVERT: s 126 GLU cc_start: 0.7428 (mt-10) cc_final: 0.7223 (mt-10) REVERT: s 134 ASN cc_start: 0.8855 (OUTLIER) cc_final: 0.8256 (p0) REVERT: t 81 LEU cc_start: 0.8410 (mp) cc_final: 0.8123 (mt) REVERT: t 122 GLU cc_start: 0.8908 (tp30) cc_final: 0.8100 (tm-30) REVERT: t 126 GLU cc_start: 0.8484 (mm-30) cc_final: 0.8068 (mm-30) REVERT: t 145 GLU cc_start: 0.8579 (OUTLIER) cc_final: 0.8126 (tp30) REVERT: u 1 MET cc_start: 0.8995 (ttm) cc_final: 0.8461 (ttp) REVERT: u 37 CYS cc_start: 0.8946 (t) cc_final: 0.8703 (t) REVERT: u 104 SER cc_start: 0.8110 (OUTLIER) cc_final: 0.7440 (p) REVERT: u 106 GLU cc_start: 0.8664 (tp30) cc_final: 0.8373 (tt0) REVERT: u 126 GLU cc_start: 0.8298 (mt-10) cc_final: 0.7964 (mt-10) REVERT: u 138 GLU cc_start: 0.8831 (tp30) cc_final: 0.8096 (tt0) REVERT: v 2 GLU cc_start: 0.7287 (pm20) cc_final: 0.7068 (mt-10) REVERT: v 95 GLU cc_start: 0.8779 (mm-30) cc_final: 0.8182 (mm-30) REVERT: x 76 ILE cc_start: 0.9000 (mt) cc_final: 0.8669 (mt) REVERT: x 95 GLU cc_start: 0.8003 (mm-30) cc_final: 0.7492 (mm-30) REVERT: x 123 GLN cc_start: 0.7458 (OUTLIER) cc_final: 0.6653 (pt0) REVERT: x 126 GLU cc_start: 0.8105 (mt-10) cc_final: 0.7901 (mt-10) REVERT: x 135 LYS cc_start: 0.9226 (tppp) cc_final: 0.9018 (mmtt) REVERT: x 137 TRP cc_start: 0.8111 (t60) cc_final: 0.7518 (t60) REVERT: x 150 PHE cc_start: 0.7682 (OUTLIER) cc_final: 0.6908 (t80) outliers start: 348 outliers final: 202 residues processed: 2122 average time/residue: 0.6631 time to fit residues: 2385.1173 Evaluate side-chains 1976 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 241 poor density : 1735 time to evaluate : 6.022 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 3 ILE Chi-restraints excluded: chain A residue 13 LEU Chi-restraints excluded: chain A residue 149 LEU Chi-restraints excluded: chain B residue 90 ASP Chi-restraints excluded: chain B residue 116 ILE Chi-restraints excluded: chain C residue 66 LEU Chi-restraints excluded: chain C residue 135 LYS Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 90 ASP Chi-restraints excluded: chain D residue 95 GLU Chi-restraints excluded: chain D residue 121 LEU Chi-restraints excluded: chain D residue 130 THR Chi-restraints excluded: chain E residue 18 VAL Chi-restraints excluded: chain E residue 75 VAL Chi-restraints excluded: chain E residue 81 LEU Chi-restraints excluded: chain F residue 20 SER Chi-restraints excluded: chain F residue 37 CYS Chi-restraints excluded: chain F residue 134 ASN Chi-restraints excluded: chain G residue 17 ILE Chi-restraints excluded: chain G residue 48 ILE Chi-restraints excluded: chain G residue 53 VAL Chi-restraints excluded: chain G residue 61 VAL Chi-restraints excluded: chain G residue 66 LEU Chi-restraints excluded: chain G residue 88 HIS Chi-restraints excluded: chain G residue 98 LYS Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain H residue 53 VAL Chi-restraints excluded: chain H residue 90 ASP Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 141 LEU Chi-restraints excluded: chain J residue 47 ASP Chi-restraints excluded: chain J residue 97 SER Chi-restraints excluded: chain J residue 115 VAL Chi-restraints excluded: chain J residue 134 ASN Chi-restraints excluded: chain K residue 17 ILE Chi-restraints excluded: chain K residue 27 VAL Chi-restraints excluded: chain K residue 48 ILE Chi-restraints excluded: chain K residue 59 ILE Chi-restraints excluded: chain K residue 95 GLU Chi-restraints excluded: chain K residue 112 THR Chi-restraints excluded: chain L residue 3 ILE Chi-restraints excluded: chain L residue 48 ILE Chi-restraints excluded: chain L residue 95 GLU Chi-restraints excluded: chain L residue 104 SER Chi-restraints excluded: chain L residue 116 ILE Chi-restraints excluded: chain M residue 17 ILE Chi-restraints excluded: chain M residue 48 ILE Chi-restraints excluded: chain M residue 66 LEU Chi-restraints excluded: chain M residue 88 HIS Chi-restraints excluded: chain M residue 98 LYS Chi-restraints excluded: chain M residue 149 LEU Chi-restraints excluded: chain N residue 17 ILE Chi-restraints excluded: chain N residue 49 THR Chi-restraints excluded: chain N residue 66 LEU Chi-restraints excluded: chain N residue 119 ASP Chi-restraints excluded: chain O residue 17 ILE Chi-restraints excluded: chain O residue 49 THR Chi-restraints excluded: chain O residue 66 LEU Chi-restraints excluded: chain O residue 119 ASP Chi-restraints excluded: chain P residue 90 ASP Chi-restraints excluded: chain P residue 116 ILE Chi-restraints excluded: chain Q residue 1 MET Chi-restraints excluded: chain Q residue 53 VAL Chi-restraints excluded: chain Q residue 90 ASP Chi-restraints excluded: chain R residue 17 ILE Chi-restraints excluded: chain R residue 27 VAL Chi-restraints excluded: chain R residue 48 ILE Chi-restraints excluded: chain R residue 59 ILE Chi-restraints excluded: chain R residue 95 GLU Chi-restraints excluded: chain R residue 112 THR Chi-restraints excluded: chain R residue 131 LYS Chi-restraints excluded: chain S residue 30 LEU Chi-restraints excluded: chain S residue 107 LEU Chi-restraints excluded: chain S residue 145 GLU Chi-restraints excluded: chain T residue 38 ILE Chi-restraints excluded: chain T residue 46 GLU Chi-restraints excluded: chain T residue 57 TRP Chi-restraints excluded: chain T residue 123 GLN Chi-restraints excluded: chain T residue 132 HIS Chi-restraints excluded: chain T residue 149 LEU Chi-restraints excluded: chain T residue 150 PHE Chi-restraints excluded: chain U residue 30 LEU Chi-restraints excluded: chain U residue 47 ASP Chi-restraints excluded: chain U residue 56 SER Chi-restraints excluded: chain U residue 120 THR Chi-restraints excluded: chain U residue 130 THR Chi-restraints excluded: chain U residue 131 LYS Chi-restraints excluded: chain U residue 134 ASN Chi-restraints excluded: chain V residue 3 ILE Chi-restraints excluded: chain V residue 48 ILE Chi-restraints excluded: chain V residue 59 ILE Chi-restraints excluded: chain V residue 104 SER Chi-restraints excluded: chain V residue 116 ILE Chi-restraints excluded: chain V residue 150 PHE Chi-restraints excluded: chain W residue 46 GLU Chi-restraints excluded: chain W residue 92 ILE Chi-restraints excluded: chain W residue 123 GLN Chi-restraints excluded: chain W residue 132 HIS Chi-restraints excluded: chain W residue 149 LEU Chi-restraints excluded: chain W residue 150 PHE Chi-restraints excluded: chain X residue 2 GLU Chi-restraints excluded: chain X residue 72 ILE Chi-restraints excluded: chain X residue 75 VAL Chi-restraints excluded: chain X residue 90 ASP Chi-restraints excluded: chain X residue 111 ILE Chi-restraints excluded: chain X residue 130 THR Chi-restraints excluded: chain Y residue 53 VAL Chi-restraints excluded: chain Y residue 90 ASP Chi-restraints excluded: chain Z residue 30 LEU Chi-restraints excluded: chain Z residue 107 LEU Chi-restraints excluded: chain Z residue 145 GLU Chi-restraints excluded: chain 0 residue 66 LEU Chi-restraints excluded: chain 0 residue 72 ILE Chi-restraints excluded: chain 0 residue 103 LEU Chi-restraints excluded: chain 0 residue 152 SER Chi-restraints excluded: chain 1 residue 24 HIS Chi-restraints excluded: chain 1 residue 117 THR Chi-restraints excluded: chain 1 residue 119 ASP Chi-restraints excluded: chain 2 residue 47 ASP Chi-restraints excluded: chain 2 residue 149 LEU Chi-restraints excluded: chain 3 residue 24 HIS Chi-restraints excluded: chain 3 residue 117 THR Chi-restraints excluded: chain 3 residue 119 ASP Chi-restraints excluded: chain 4 residue 18 VAL Chi-restraints excluded: chain 4 residue 75 VAL Chi-restraints excluded: chain 4 residue 81 LEU Chi-restraints excluded: chain 5 residue 20 SER Chi-restraints excluded: chain 5 residue 37 CYS Chi-restraints excluded: chain 5 residue 134 ASN Chi-restraints excluded: chain 6 residue 1 MET Chi-restraints excluded: chain 6 residue 13 LEU Chi-restraints excluded: chain 7 residue 17 ILE Chi-restraints excluded: chain 7 residue 48 ILE Chi-restraints excluded: chain 7 residue 59 ILE Chi-restraints excluded: chain 7 residue 95 GLU Chi-restraints excluded: chain 7 residue 112 THR Chi-restraints excluded: chain 7 residue 131 LYS Chi-restraints excluded: chain 8 residue 17 ILE Chi-restraints excluded: chain 8 residue 48 ILE Chi-restraints excluded: chain 8 residue 53 VAL Chi-restraints excluded: chain 8 residue 61 VAL Chi-restraints excluded: chain 8 residue 66 LEU Chi-restraints excluded: chain 8 residue 88 HIS Chi-restraints excluded: chain 8 residue 98 LYS Chi-restraints excluded: chain 8 residue 149 LEU Chi-restraints excluded: chain 9 residue 2 GLU Chi-restraints excluded: chain 9 residue 72 ILE Chi-restraints excluded: chain 9 residue 75 VAL Chi-restraints excluded: chain 9 residue 90 ASP Chi-restraints excluded: chain 9 residue 111 ILE Chi-restraints excluded: chain 9 residue 130 THR Chi-restraints excluded: chain a residue 130 THR Chi-restraints excluded: chain a residue 141 LEU Chi-restraints excluded: chain b residue 30 LEU Chi-restraints excluded: chain b residue 47 ASP Chi-restraints excluded: chain b residue 49 THR Chi-restraints excluded: chain b residue 56 SER Chi-restraints excluded: chain b residue 120 THR Chi-restraints excluded: chain b residue 130 THR Chi-restraints excluded: chain b residue 131 LYS Chi-restraints excluded: chain b residue 134 ASN Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain c residue 103 LEU Chi-restraints excluded: chain c residue 135 LYS Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain d residue 72 ILE Chi-restraints excluded: chain d residue 107 LEU Chi-restraints excluded: chain d residue 152 SER Chi-restraints excluded: chain e residue 47 ASP Chi-restraints excluded: chain e residue 149 LEU Chi-restraints excluded: chain f residue 1 MET Chi-restraints excluded: chain f residue 13 LEU Chi-restraints excluded: chain g residue 135 LYS Chi-restraints excluded: chain g residue 152 SER Chi-restraints excluded: chain h residue 49 THR Chi-restraints excluded: chain h residue 72 ILE Chi-restraints excluded: chain h residue 90 ASP Chi-restraints excluded: chain h residue 95 GLU Chi-restraints excluded: chain h residue 130 THR Chi-restraints excluded: chain h residue 146 MET Chi-restraints excluded: chain i residue 48 ILE Chi-restraints excluded: chain i residue 66 LEU Chi-restraints excluded: chain i residue 119 ASP Chi-restraints excluded: chain j residue 90 ASP Chi-restraints excluded: chain j residue 116 ILE Chi-restraints excluded: chain k residue 49 THR Chi-restraints excluded: chain k residue 72 ILE Chi-restraints excluded: chain k residue 90 ASP Chi-restraints excluded: chain k residue 95 GLU Chi-restraints excluded: chain k residue 121 LEU Chi-restraints excluded: chain k residue 130 THR Chi-restraints excluded: chain l residue 18 VAL Chi-restraints excluded: chain l residue 75 VAL Chi-restraints excluded: chain l residue 81 LEU Chi-restraints excluded: chain m residue 20 SER Chi-restraints excluded: chain m residue 37 CYS Chi-restraints excluded: chain m residue 134 ASN Chi-restraints excluded: chain n residue 24 HIS Chi-restraints excluded: chain n residue 117 THR Chi-restraints excluded: chain n residue 119 ASP Chi-restraints excluded: chain o residue 47 ASP Chi-restraints excluded: chain o residue 97 SER Chi-restraints excluded: chain o residue 115 VAL Chi-restraints excluded: chain o residue 134 ASN Chi-restraints excluded: chain p residue 30 LEU Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 61 VAL Chi-restraints excluded: chain p residue 130 THR Chi-restraints excluded: chain p residue 131 LYS Chi-restraints excluded: chain p residue 134 ASN Chi-restraints excluded: chain q residue 72 ILE Chi-restraints excluded: chain q residue 107 LEU Chi-restraints excluded: chain q residue 152 SER Chi-restraints excluded: chain r residue 47 ASP Chi-restraints excluded: chain r residue 149 LEU Chi-restraints excluded: chain s residue 47 ASP Chi-restraints excluded: chain s residue 51 VAL Chi-restraints excluded: chain s residue 113 PHE Chi-restraints excluded: chain s residue 115 VAL Chi-restraints excluded: chain s residue 134 ASN Chi-restraints excluded: chain t residue 30 LEU Chi-restraints excluded: chain t residue 145 GLU Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 48 ILE Chi-restraints excluded: chain u residue 59 ILE Chi-restraints excluded: chain u residue 98 LYS Chi-restraints excluded: chain u residue 104 SER Chi-restraints excluded: chain u residue 116 ILE Chi-restraints excluded: chain v residue 72 ILE Chi-restraints excluded: chain v residue 75 VAL Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain v residue 111 ILE Chi-restraints excluded: chain v residue 130 THR Chi-restraints excluded: chain w residue 130 THR Chi-restraints excluded: chain w residue 141 LEU Chi-restraints excluded: chain x residue 46 GLU Chi-restraints excluded: chain x residue 92 ILE Chi-restraints excluded: chain x residue 123 GLN Chi-restraints excluded: chain x residue 132 HIS Chi-restraints excluded: chain x residue 150 PHE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 724 optimal weight: 0.5980 chunk 493 optimal weight: 2.9990 chunk 12 optimal weight: 10.0000 chunk 647 optimal weight: 10.0000 chunk 358 optimal weight: 0.9990 chunk 742 optimal weight: 9.9990 chunk 601 optimal weight: 5.9990 chunk 1 optimal weight: 20.0000 chunk 444 optimal weight: 9.9990 chunk 780 optimal weight: 5.9990 chunk 219 optimal weight: 6.9990 overall best weight: 3.3188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 134 ASN E 41 HIS ** F 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 148 ASN M 148 ASN N 148 ASN O 148 ASN S 41 HIS V 41 HIS Z 41 HIS 0 134 ASN ** 1 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 41 HIS ** 5 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 134 ASN 8 148 ASN ** c 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 123 GLN d 134 ASN d 148 ASN f 134 ASN f 148 ASN i 148 ASN l 41 HIS ** m 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 23 ASN q 148 ASN r 41 HIS t 41 HIS u 41 HIS Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8271 moved from start: 1.3097 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.113 71640 Z= 0.331 Angle : 0.705 9.352 96780 Z= 0.367 Chirality : 0.051 0.258 11220 Planarity : 0.006 0.115 12480 Dihedral : 5.043 55.831 9966 Min Nonbonded Distance : 2.059 Molprobity Statistics. All-atom Clashscore : 13.87 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.43 % Favored : 95.54 % Rotamer: Outliers : 6.79 % Allowed : 23.97 % Favored : 69.24 % 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: -0.11 (0.09), residues: 9120 helix: 0.31 (0.08), residues: 4380 sheet: -0.28 (0.13), residues: 1860 loop : -0.23 (0.12), residues: 2880 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP e 57 HIS 0.014 0.002 HIS R 132 PHE 0.033 0.003 PHE L 113 TYR 0.017 0.002 TYR X 4 ARG 0.010 0.001 ARG Q 14 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2793 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 489 poor density : 2304 time to evaluate : 6.127 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 29 ARG cc_start: 0.8357 (mmm-85) cc_final: 0.8085 (mmm160) REVERT: A 106 GLU cc_start: 0.8314 (tt0) cc_final: 0.7702 (tp30) REVERT: B 32 GLU cc_start: 0.8273 (tp30) cc_final: 0.7803 (mm-30) REVERT: B 44 ARG cc_start: 0.7817 (ttp-110) cc_final: 0.6397 (ttm-80) REVERT: B 46 GLU cc_start: 0.8364 (mp0) cc_final: 0.7531 (mp0) REVERT: C 1 MET cc_start: 0.8795 (ttt) cc_final: 0.8566 (ttp) REVERT: C 58 GLU cc_start: 0.9132 (mm-30) cc_final: 0.8558 (mm-30) REVERT: C 73 ASP cc_start: 0.8483 (m-30) cc_final: 0.8194 (m-30) REVERT: C 102 ASN cc_start: 0.9000 (t0) cc_final: 0.8782 (t0) REVERT: C 132 HIS cc_start: 0.8609 (m90) cc_final: 0.8353 (m170) REVERT: C 138 GLU cc_start: 0.8776 (tp30) cc_final: 0.8262 (tt0) REVERT: D 45 GLU cc_start: 0.8233 (tm-30) cc_final: 0.7992 (tm-30) REVERT: D 47 ASP cc_start: 0.8209 (OUTLIER) cc_final: 0.7810 (t0) REVERT: D 120 THR cc_start: 0.9003 (m) cc_final: 0.8547 (p) REVERT: D 126 GLU cc_start: 0.8660 (mt-10) cc_final: 0.8237 (mt-10) REVERT: E 72 ILE cc_start: 0.7926 (OUTLIER) cc_final: 0.7259 (mt) REVERT: E 130 THR cc_start: 0.6881 (m) cc_final: 0.6605 (m) REVERT: F 24 HIS cc_start: 0.8882 (t-90) cc_final: 0.8557 (t-90) REVERT: F 95 GLU cc_start: 0.8404 (mm-30) cc_final: 0.8181 (mm-30) REVERT: F 106 GLU cc_start: 0.8450 (tt0) cc_final: 0.7672 (tp30) REVERT: F 122 GLU cc_start: 0.8056 (tm-30) cc_final: 0.7542 (tm-30) REVERT: F 126 GLU cc_start: 0.8254 (mm-30) cc_final: 0.7762 (mm-30) REVERT: F 137 TRP cc_start: 0.7781 (OUTLIER) cc_final: 0.6528 (t60) REVERT: F 145 GLU cc_start: 0.8131 (mm-30) cc_final: 0.7860 (mm-30) REVERT: G 15 PHE cc_start: 0.8272 (m-80) cc_final: 0.7870 (m-80) REVERT: G 58 GLU cc_start: 0.8263 (mp0) cc_final: 0.7840 (mp0) REVERT: G 81 LEU cc_start: 0.9125 (mt) cc_final: 0.8850 (mt) REVERT: G 112 THR cc_start: 0.8448 (p) cc_final: 0.7961 (p) REVERT: G 126 GLU cc_start: 0.8764 (mt-10) cc_final: 0.8542 (mt-10) REVERT: H 106 GLU cc_start: 0.8143 (tt0) cc_final: 0.7917 (tp30) REVERT: H 108 ARG cc_start: 0.8307 (mtm110) cc_final: 0.7973 (ttp-110) REVERT: I 36 ASP cc_start: 0.8340 (OUTLIER) cc_final: 0.6920 (t0) REVERT: I 38 ILE cc_start: 0.8077 (mm) cc_final: 0.7778 (mm) REVERT: I 65 GLU cc_start: 0.8547 (mm-30) cc_final: 0.8281 (mm-30) REVERT: I 95 GLU cc_start: 0.8821 (mm-30) cc_final: 0.8510 (mm-30) REVERT: I 138 GLU cc_start: 0.8503 (mm-30) cc_final: 0.8257 (mm-30) REVERT: I 154 ARG cc_start: 0.7326 (mmm-85) cc_final: 0.7109 (mmm-85) REVERT: J 36 ASP cc_start: 0.8251 (t0) cc_final: 0.7914 (t0) REVERT: J 72 ILE cc_start: 0.8701 (mm) cc_final: 0.8482 (mm) REVERT: J 102 ASN cc_start: 0.7984 (t0) cc_final: 0.7698 (t0) REVERT: J 123 GLN cc_start: 0.8760 (mt0) cc_final: 0.8497 (mt0) REVERT: K 11 GLU cc_start: 0.7334 (mm-30) cc_final: 0.7048 (tp30) REVERT: K 38 ILE cc_start: 0.9358 (tt) cc_final: 0.9151 (tp) REVERT: K 146 MET cc_start: 0.8932 (mmm) cc_final: 0.8713 (mmm) REVERT: L 15 PHE cc_start: 0.8875 (m-80) cc_final: 0.8587 (m-80) REVERT: L 37 CYS cc_start: 0.9235 (OUTLIER) cc_final: 0.8624 (t) REVERT: L 97 SER cc_start: 0.9115 (m) cc_final: 0.8540 (p) REVERT: L 104 SER cc_start: 0.8552 (m) cc_final: 0.8048 (p) REVERT: L 126 GLU cc_start: 0.8577 (mt-10) cc_final: 0.8000 (mp0) REVERT: L 137 TRP cc_start: 0.9091 (t60) cc_final: 0.8702 (t-100) REVERT: L 138 GLU cc_start: 0.9036 (tp30) cc_final: 0.8271 (tt0) REVERT: L 145 GLU cc_start: 0.9170 (tt0) cc_final: 0.8896 (tm-30) REVERT: L 146 MET cc_start: 0.9062 (tpp) cc_final: 0.8714 (tpp) REVERT: L 150 PHE cc_start: 0.8296 (OUTLIER) cc_final: 0.7186 (t80) REVERT: M 81 LEU cc_start: 0.9126 (mt) cc_final: 0.8855 (mt) REVERT: M 112 THR cc_start: 0.8438 (p) cc_final: 0.7973 (p) REVERT: M 126 GLU cc_start: 0.8745 (mt-10) cc_final: 0.8476 (mt-10) REVERT: N 32 GLU cc_start: 0.8660 (tp30) cc_final: 0.8385 (mm-30) REVERT: N 90 ASP cc_start: 0.7149 (m-30) cc_final: 0.6566 (t0) REVERT: O 32 GLU cc_start: 0.8662 (tp30) cc_final: 0.8410 (mm-30) REVERT: O 90 ASP cc_start: 0.7169 (m-30) cc_final: 0.6558 (t0) REVERT: P 32 GLU cc_start: 0.8237 (tp30) cc_final: 0.7797 (mm-30) REVERT: P 44 ARG cc_start: 0.7879 (ttp-110) cc_final: 0.7000 (ttm-80) REVERT: Q 76 ILE cc_start: 0.9102 (OUTLIER) cc_final: 0.8792 (pt) REVERT: Q 95 GLU cc_start: 0.7231 (mm-30) cc_final: 0.6955 (mm-30) REVERT: Q 106 GLU cc_start: 0.8116 (tt0) cc_final: 0.7890 (tp30) REVERT: Q 108 ARG cc_start: 0.8284 (mtm110) cc_final: 0.7889 (ttp-110) REVERT: R 7 LYS cc_start: 0.9252 (mptt) cc_final: 0.8992 (mtpt) REVERT: R 11 GLU cc_start: 0.7321 (mm-30) cc_final: 0.7014 (tp30) REVERT: R 146 MET cc_start: 0.8967 (mmm) cc_final: 0.8487 (mmm) REVERT: S 23 ASN cc_start: 0.9137 (m-40) cc_final: 0.8766 (m110) REVERT: S 51 VAL cc_start: 0.9273 (t) cc_final: 0.8816 (m) REVERT: S 81 LEU cc_start: 0.8975 (mp) cc_final: 0.8544 (mt) REVERT: S 107 LEU cc_start: 0.8223 (pt) cc_final: 0.7762 (tt) REVERT: S 127 ARG cc_start: 0.8543 (mpt90) cc_final: 0.8129 (mpt90) REVERT: S 145 GLU cc_start: 0.8855 (OUTLIER) cc_final: 0.8360 (tp30) REVERT: T 57 TRP cc_start: 0.9065 (OUTLIER) cc_final: 0.7693 (t-100) REVERT: T 73 ASP cc_start: 0.8126 (m-30) cc_final: 0.7596 (m-30) REVERT: T 103 LEU cc_start: 0.8635 (OUTLIER) cc_final: 0.8217 (mm) REVERT: T 126 GLU cc_start: 0.8454 (mt-10) cc_final: 0.8145 (mt-10) REVERT: T 137 TRP cc_start: 0.8372 (t60) cc_final: 0.7867 (t60) REVERT: T 138 GLU cc_start: 0.8619 (tm-30) cc_final: 0.7948 (mt-10) REVERT: U 23 ASN cc_start: 0.9369 (m-40) cc_final: 0.9147 (m110) REVERT: U 30 LEU cc_start: 0.9049 (OUTLIER) cc_final: 0.8659 (tt) REVERT: U 126 GLU cc_start: 0.8612 (mt-10) cc_final: 0.8351 (mt-10) REVERT: U 134 ASN cc_start: 0.7608 (OUTLIER) cc_final: 0.7261 (p0) REVERT: V 15 PHE cc_start: 0.8848 (m-80) cc_final: 0.8565 (m-80) REVERT: V 37 CYS cc_start: 0.9299 (t) cc_final: 0.8630 (t) REVERT: V 98 LYS cc_start: 0.8938 (tptt) cc_final: 0.8568 (tppp) REVERT: V 104 SER cc_start: 0.8341 (OUTLIER) cc_final: 0.7892 (p) REVERT: V 126 GLU cc_start: 0.8553 (mt-10) cc_final: 0.7983 (mp0) REVERT: V 137 TRP cc_start: 0.9092 (t60) cc_final: 0.8690 (t-100) REVERT: V 138 GLU cc_start: 0.9045 (tp30) cc_final: 0.8259 (tt0) REVERT: V 145 GLU cc_start: 0.9225 (tt0) cc_final: 0.8953 (tm-30) REVERT: V 150 PHE cc_start: 0.8461 (OUTLIER) cc_final: 0.7525 (t80) REVERT: W 73 ASP cc_start: 0.8113 (m-30) cc_final: 0.7554 (m-30) REVERT: W 95 GLU cc_start: 0.8536 (mm-30) cc_final: 0.8184 (mm-30) REVERT: W 98 LYS cc_start: 0.9513 (tppp) cc_final: 0.9281 (tppp) REVERT: W 103 LEU cc_start: 0.8571 (OUTLIER) cc_final: 0.7958 (mm) REVERT: W 135 LYS cc_start: 0.9397 (tppp) cc_final: 0.9128 (mmtt) REVERT: W 137 TRP cc_start: 0.8379 (t60) cc_final: 0.7777 (t60) REVERT: X 11 GLU cc_start: 0.8223 (mp0) cc_final: 0.7909 (pm20) REVERT: X 45 GLU cc_start: 0.8336 (tp30) cc_final: 0.7882 (tp30) REVERT: X 73 ASP cc_start: 0.6700 (m-30) cc_final: 0.6352 (m-30) REVERT: X 145 GLU cc_start: 0.8369 (tm-30) cc_final: 0.8000 (tm-30) REVERT: Y 106 GLU cc_start: 0.8143 (tt0) cc_final: 0.7921 (tp30) REVERT: Y 108 ARG cc_start: 0.8309 (mtm110) cc_final: 0.7959 (ttp-110) REVERT: Z 23 ASN cc_start: 0.9133 (m-40) cc_final: 0.8748 (m110) REVERT: Z 51 VAL cc_start: 0.9278 (t) cc_final: 0.8824 (m) REVERT: Z 81 LEU cc_start: 0.8962 (mp) cc_final: 0.8542 (mt) REVERT: Z 127 ARG cc_start: 0.8559 (mpt90) cc_final: 0.8129 (mpt90) REVERT: Z 145 GLU cc_start: 0.8858 (OUTLIER) cc_final: 0.8367 (tp30) REVERT: 0 1 MET cc_start: 0.8901 (mtm) cc_final: 0.8487 (mtm) REVERT: 0 18 VAL cc_start: 0.9302 (m) cc_final: 0.9049 (p) REVERT: 0 32 GLU cc_start: 0.8600 (tp30) cc_final: 0.7949 (mm-30) REVERT: 0 45 GLU cc_start: 0.7969 (tt0) cc_final: 0.7609 (tm-30) REVERT: 0 72 ILE cc_start: 0.8735 (OUTLIER) cc_final: 0.8466 (mm) REVERT: 0 107 LEU cc_start: 0.8893 (OUTLIER) cc_final: 0.8692 (mm) REVERT: 1 18 VAL cc_start: 0.9401 (m) cc_final: 0.9074 (p) REVERT: 1 32 GLU cc_start: 0.8586 (tp30) cc_final: 0.8135 (tp30) REVERT: 1 98 LYS cc_start: 0.9121 (tppt) cc_final: 0.8910 (tppt) REVERT: 1 104 SER cc_start: 0.8760 (p) cc_final: 0.8543 (p) REVERT: 2 36 ASP cc_start: 0.8223 (t70) cc_final: 0.7619 (t0) REVERT: 2 69 LYS cc_start: 0.8379 (ptpp) cc_final: 0.8165 (ptpp) REVERT: 2 90 ASP cc_start: 0.8436 (m-30) cc_final: 0.8120 (t0) REVERT: 2 149 LEU cc_start: 0.8661 (OUTLIER) cc_final: 0.8332 (tp) REVERT: 3 18 VAL cc_start: 0.9421 (m) cc_final: 0.9141 (p) REVERT: 3 32 GLU cc_start: 0.8622 (tp30) cc_final: 0.8185 (tp30) REVERT: 3 58 GLU cc_start: 0.8231 (mt-10) cc_final: 0.7931 (mt-10) REVERT: 3 106 GLU cc_start: 0.8767 (tp30) cc_final: 0.8133 (tt0) REVERT: 4 72 ILE cc_start: 0.7916 (OUTLIER) cc_final: 0.7252 (mt) REVERT: 4 130 THR cc_start: 0.6935 (m) cc_final: 0.6646 (m) REVERT: 5 2 GLU cc_start: 0.8063 (mt-10) cc_final: 0.7712 (mt-10) REVERT: 5 24 HIS cc_start: 0.8813 (t-90) cc_final: 0.8494 (t-90) REVERT: 5 106 GLU cc_start: 0.8441 (tt0) cc_final: 0.7672 (tp30) REVERT: 5 122 GLU cc_start: 0.8049 (tm-30) cc_final: 0.7515 (tm-30) REVERT: 5 126 GLU cc_start: 0.8149 (mm-30) cc_final: 0.7656 (mm-30) REVERT: 5 145 GLU cc_start: 0.8122 (mm-30) cc_final: 0.7860 (mm-30) REVERT: 6 11 GLU cc_start: 0.8252 (tp30) cc_final: 0.7855 (tm-30) REVERT: 6 40 ARG cc_start: 0.8926 (mtm110) cc_final: 0.8695 (mtm180) REVERT: 6 106 GLU cc_start: 0.8306 (tt0) cc_final: 0.7655 (tp30) REVERT: 7 11 GLU cc_start: 0.7589 (mm-30) cc_final: 0.7277 (tp30) REVERT: 7 15 PHE cc_start: 0.7216 (m-80) cc_final: 0.7005 (m-80) REVERT: 7 37 CYS cc_start: 0.9125 (t) cc_final: 0.8826 (t) REVERT: 7 138 GLU cc_start: 0.8645 (tp30) cc_final: 0.8386 (mm-30) REVERT: 8 15 PHE cc_start: 0.8351 (m-80) cc_final: 0.8003 (m-80) REVERT: 8 58 GLU cc_start: 0.8186 (mp0) cc_final: 0.7786 (mp0) REVERT: 8 81 LEU cc_start: 0.9149 (mt) cc_final: 0.8881 (mt) REVERT: 8 112 THR cc_start: 0.8394 (p) cc_final: 0.7923 (p) REVERT: 8 126 GLU cc_start: 0.8747 (mt-10) cc_final: 0.8478 (mt-10) REVERT: 9 11 GLU cc_start: 0.8230 (mp0) cc_final: 0.7913 (pm20) REVERT: 9 45 GLU cc_start: 0.8332 (tp30) cc_final: 0.7889 (tp30) REVERT: 9 73 ASP cc_start: 0.6712 (m-30) cc_final: 0.6365 (m-30) REVERT: 9 145 GLU cc_start: 0.8383 (tm-30) cc_final: 0.8025 (tm-30) REVERT: a 27 VAL cc_start: 0.8380 (t) cc_final: 0.8138 (t) REVERT: a 36 ASP cc_start: 0.8372 (OUTLIER) cc_final: 0.6982 (t0) REVERT: a 38 ILE cc_start: 0.8072 (mm) cc_final: 0.7763 (mm) REVERT: a 65 GLU cc_start: 0.8536 (mm-30) cc_final: 0.8263 (mm-30) REVERT: a 95 GLU cc_start: 0.8831 (mm-30) cc_final: 0.8516 (mm-30) REVERT: a 154 ARG cc_start: 0.7147 (mmm-85) cc_final: 0.6569 (mtm180) REVERT: b 23 ASN cc_start: 0.9367 (m-40) cc_final: 0.9091 (m110) REVERT: b 30 LEU cc_start: 0.9039 (OUTLIER) cc_final: 0.8619 (tt) REVERT: b 134 ASN cc_start: 0.7470 (OUTLIER) cc_final: 0.7178 (p0) REVERT: c 58 GLU cc_start: 0.9240 (mm-30) cc_final: 0.8499 (mm-30) REVERT: c 70 GLU cc_start: 0.8644 (pm20) cc_final: 0.7225 (mt-10) REVERT: c 73 ASP cc_start: 0.8493 (m-30) cc_final: 0.8186 (m-30) REVERT: c 102 ASN cc_start: 0.9034 (t0) cc_final: 0.8819 (t0) REVERT: c 132 HIS cc_start: 0.8604 (m90) cc_final: 0.8336 (m170) REVERT: c 138 GLU cc_start: 0.8776 (tp30) cc_final: 0.8258 (tt0) REVERT: d 32 GLU cc_start: 0.8678 (tp30) cc_final: 0.8076 (mm-30) REVERT: d 72 ILE cc_start: 0.8732 (OUTLIER) cc_final: 0.8454 (mm) REVERT: d 102 ASN cc_start: 0.8822 (t0) cc_final: 0.8512 (t0) REVERT: d 104 SER cc_start: 0.8902 (m) cc_final: 0.8403 (p) REVERT: d 148 ASN cc_start: 0.9181 (OUTLIER) cc_final: 0.8402 (m110) REVERT: e 36 ASP cc_start: 0.8260 (t70) cc_final: 0.7604 (t0) REVERT: e 69 LYS cc_start: 0.8387 (ptpp) cc_final: 0.8155 (ptpp) REVERT: e 90 ASP cc_start: 0.8421 (m-30) cc_final: 0.8120 (t0) REVERT: e 103 LEU cc_start: 0.8130 (tp) cc_final: 0.7861 (tp) REVERT: e 149 LEU cc_start: 0.8660 (OUTLIER) cc_final: 0.8335 (tp) REVERT: f 29 ARG cc_start: 0.8412 (mmm-85) cc_final: 0.8154 (mmm160) REVERT: f 106 GLU cc_start: 0.8310 (tt0) cc_final: 0.7695 (tp30) REVERT: f 126 GLU cc_start: 0.8728 (mm-30) cc_final: 0.7552 (mt-10) REVERT: f 127 ARG cc_start: 0.8569 (mtt90) cc_final: 0.7470 (mpt180) REVERT: g 58 GLU cc_start: 0.8908 (mm-30) cc_final: 0.8609 (mt-10) REVERT: g 70 GLU cc_start: 0.8630 (pm20) cc_final: 0.7221 (mt-10) REVERT: g 73 ASP cc_start: 0.8581 (m-30) cc_final: 0.8298 (m-30) REVERT: g 102 ASN cc_start: 0.9020 (t0) cc_final: 0.8739 (t0) REVERT: g 132 HIS cc_start: 0.8609 (m90) cc_final: 0.8337 (m170) REVERT: g 138 GLU cc_start: 0.8792 (tp30) cc_final: 0.8274 (tt0) REVERT: h 45 GLU cc_start: 0.8321 (tm-30) cc_final: 0.8020 (tm-30) REVERT: h 106 GLU cc_start: 0.8988 (tp30) cc_final: 0.8591 (tt0) REVERT: h 120 THR cc_start: 0.9161 (m) cc_final: 0.8811 (p) REVERT: h 126 GLU cc_start: 0.8635 (mt-10) cc_final: 0.8225 (mt-10) REVERT: i 21 ARG cc_start: 0.9030 (ttm170) cc_final: 0.8634 (tpp80) REVERT: i 32 GLU cc_start: 0.8740 (tp30) cc_final: 0.8472 (mm-30) REVERT: i 90 ASP cc_start: 0.7077 (m-30) cc_final: 0.6399 (t0) REVERT: j 32 GLU cc_start: 0.8249 (tp30) cc_final: 0.7820 (mm-30) REVERT: j 44 ARG cc_start: 0.7895 (ttp-110) cc_final: 0.7013 (ttm-80) REVERT: k 45 GLU cc_start: 0.8327 (tm-30) cc_final: 0.8023 (tm-30) REVERT: k 106 GLU cc_start: 0.8984 (tp30) cc_final: 0.8588 (tt0) REVERT: k 120 THR cc_start: 0.8992 (m) cc_final: 0.8526 (p) REVERT: k 126 GLU cc_start: 0.8648 (mt-10) cc_final: 0.8210 (mt-10) REVERT: l 72 ILE cc_start: 0.7931 (OUTLIER) cc_final: 0.7262 (mt) REVERT: l 130 THR cc_start: 0.6882 (m) cc_final: 0.6609 (m) REVERT: m 2 GLU cc_start: 0.8069 (mt-10) cc_final: 0.7711 (mt-10) REVERT: m 106 GLU cc_start: 0.8439 (tt0) cc_final: 0.7667 (tp30) REVERT: m 122 GLU cc_start: 0.8037 (tm-30) cc_final: 0.7571 (tm-30) REVERT: m 126 GLU cc_start: 0.8272 (mm-30) cc_final: 0.7812 (mm-30) REVERT: m 145 GLU cc_start: 0.8117 (mm-30) cc_final: 0.7872 (mm-30) REVERT: n 18 VAL cc_start: 0.9376 (m) cc_final: 0.9031 (p) REVERT: n 32 GLU cc_start: 0.8697 (tp30) cc_final: 0.8249 (tp30) REVERT: n 104 SER cc_start: 0.8798 (p) cc_final: 0.8580 (p) REVERT: o 23 ASN cc_start: 0.9395 (m-40) cc_final: 0.9169 (m110) REVERT: o 36 ASP cc_start: 0.8309 (t0) cc_final: 0.7954 (t0) REVERT: o 102 ASN cc_start: 0.7833 (t0) cc_final: 0.7490 (t0) REVERT: p 5 GLU cc_start: 0.8554 (pm20) cc_final: 0.8335 (pt0) REVERT: p 23 ASN cc_start: 0.9388 (m-40) cc_final: 0.9091 (m110) REVERT: p 30 LEU cc_start: 0.9058 (OUTLIER) cc_final: 0.8690 (tt) REVERT: p 32 GLU cc_start: 0.9087 (tp30) cc_final: 0.8605 (tp30) REVERT: p 45 GLU cc_start: 0.8460 (pp20) cc_final: 0.7790 (tm-30) REVERT: p 49 THR cc_start: 0.9147 (OUTLIER) cc_final: 0.8527 (p) REVERT: p 59 ILE cc_start: 0.9015 (mt) cc_final: 0.8785 (mp) REVERT: p 71 ASP cc_start: 0.8264 (p0) cc_final: 0.7651 (p0) REVERT: p 98 LYS cc_start: 0.9128 (tppp) cc_final: 0.8749 (tppp) REVERT: p 134 ASN cc_start: 0.7700 (OUTLIER) cc_final: 0.7349 (p0) REVERT: p 137 TRP cc_start: 0.9171 (t60) cc_final: 0.8864 (t60) REVERT: q 32 GLU cc_start: 0.8595 (tp30) cc_final: 0.7920 (mm-30) REVERT: q 72 ILE cc_start: 0.8699 (OUTLIER) cc_final: 0.8451 (mm) REVERT: q 95 GLU cc_start: 0.8977 (mm-30) cc_final: 0.8767 (mm-30) REVERT: q 102 ASN cc_start: 0.8849 (t0) cc_final: 0.8547 (t0) REVERT: q 104 SER cc_start: 0.8884 (m) cc_final: 0.8374 (p) REVERT: q 107 LEU cc_start: 0.8955 (OUTLIER) cc_final: 0.8567 (mm) REVERT: q 126 GLU cc_start: 0.8255 (mt-10) cc_final: 0.7998 (mt-10) REVERT: q 148 ASN cc_start: 0.9193 (OUTLIER) cc_final: 0.8403 (m110) REVERT: r 36 ASP cc_start: 0.7961 (t70) cc_final: 0.7333 (t0) REVERT: r 69 LYS cc_start: 0.8396 (ptpp) cc_final: 0.8167 (ptpp) REVERT: r 90 ASP cc_start: 0.8417 (m-30) cc_final: 0.8130 (t0) REVERT: r 103 LEU cc_start: 0.8174 (tp) cc_final: 0.7898 (tp) REVERT: r 138 GLU cc_start: 0.8871 (OUTLIER) cc_final: 0.8536 (tt0) REVERT: r 149 LEU cc_start: 0.8697 (OUTLIER) cc_final: 0.8463 (tp) REVERT: s 23 ASN cc_start: 0.9383 (m-40) cc_final: 0.9178 (m110) REVERT: s 36 ASP cc_start: 0.8270 (t0) cc_final: 0.7941 (t0) REVERT: s 123 GLN cc_start: 0.8798 (mt0) cc_final: 0.8494 (mt0) REVERT: t 23 ASN cc_start: 0.9129 (m-40) cc_final: 0.8735 (m110) REVERT: t 81 LEU cc_start: 0.8973 (mp) cc_final: 0.8542 (mt) REVERT: t 107 LEU cc_start: 0.8177 (pt) cc_final: 0.7652 (tt) REVERT: t 127 ARG cc_start: 0.8545 (mpt90) cc_final: 0.8120 (mpt90) REVERT: t 145 GLU cc_start: 0.8841 (OUTLIER) cc_final: 0.8313 (tp30) REVERT: u 15 PHE cc_start: 0.8829 (m-80) cc_final: 0.8550 (m-80) REVERT: u 37 CYS cc_start: 0.9343 (t) cc_final: 0.8788 (t) REVERT: u 104 SER cc_start: 0.8518 (m) cc_final: 0.8037 (p) REVERT: u 126 GLU cc_start: 0.8552 (mt-10) cc_final: 0.7980 (mp0) REVERT: u 137 TRP cc_start: 0.9112 (t60) cc_final: 0.8688 (t-100) REVERT: u 138 GLU cc_start: 0.9068 (tp30) cc_final: 0.8283 (tt0) REVERT: u 145 GLU cc_start: 0.9178 (tt0) cc_final: 0.8808 (tm-30) REVERT: u 148 ASN cc_start: 0.9293 (OUTLIER) cc_final: 0.9072 (m-40) REVERT: v 11 GLU cc_start: 0.8234 (mp0) cc_final: 0.7891 (pm20) REVERT: v 45 GLU cc_start: 0.8316 (tp30) cc_final: 0.7859 (tp30) REVERT: v 73 ASP cc_start: 0.6703 (m-30) cc_final: 0.6373 (m-30) REVERT: v 145 GLU cc_start: 0.8434 (tm-30) cc_final: 0.8131 (tm-30) REVERT: w 27 VAL cc_start: 0.8435 (t) cc_final: 0.8199 (t) REVERT: w 36 ASP cc_start: 0.8364 (OUTLIER) cc_final: 0.6975 (t0) REVERT: w 38 ILE cc_start: 0.8071 (mm) cc_final: 0.7762 (mm) REVERT: w 65 GLU cc_start: 0.8543 (mm-30) cc_final: 0.8314 (mm-30) REVERT: w 95 GLU cc_start: 0.8826 (mm-30) cc_final: 0.8511 (mm-30) REVERT: w 154 ARG cc_start: 0.7008 (mmm-85) cc_final: 0.6603 (mtm-85) REVERT: x 32 GLU cc_start: 0.8899 (mm-30) cc_final: 0.8458 (mm-30) REVERT: x 73 ASP cc_start: 0.8017 (m-30) cc_final: 0.7513 (m-30) REVERT: x 95 GLU cc_start: 0.8628 (mm-30) cc_final: 0.8171 (mm-30) REVERT: x 103 LEU cc_start: 0.8570 (OUTLIER) cc_final: 0.8025 (mm) REVERT: x 126 GLU cc_start: 0.8419 (mt-10) cc_final: 0.8128 (mt-10) REVERT: x 135 LYS cc_start: 0.9406 (tppp) cc_final: 0.9135 (mmtt) REVERT: x 137 TRP cc_start: 0.8383 (t60) cc_final: 0.7771 (t60) outliers start: 489 outliers final: 235 residues processed: 2548 average time/residue: 0.6655 time to fit residues: 2862.8028 Evaluate side-chains 2159 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 274 poor density : 1885 time to evaluate : 6.133 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 SER Chi-restraints excluded: chain A residue 31 VAL Chi-restraints excluded: chain A residue 80 VAL Chi-restraints excluded: chain A residue 103 LEU Chi-restraints excluded: chain A residue 152 SER Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 111 ILE Chi-restraints excluded: chain B residue 116 ILE Chi-restraints excluded: chain C residue 9 THR Chi-restraints excluded: chain C residue 135 LYS Chi-restraints excluded: chain D residue 47 ASP Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 66 LEU Chi-restraints excluded: chain D residue 80 VAL Chi-restraints excluded: chain D residue 121 LEU Chi-restraints excluded: chain D residue 130 THR Chi-restraints excluded: chain E residue 18 VAL Chi-restraints excluded: chain E residue 72 ILE Chi-restraints excluded: chain E residue 75 VAL Chi-restraints excluded: chain E residue 111 ILE Chi-restraints excluded: chain F residue 36 ASP Chi-restraints excluded: chain F residue 37 CYS Chi-restraints excluded: chain F residue 50 LEU Chi-restraints excluded: chain F residue 53 VAL Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain F residue 134 ASN Chi-restraints excluded: chain F residue 137 TRP Chi-restraints excluded: chain G residue 17 ILE Chi-restraints excluded: chain G residue 48 ILE Chi-restraints excluded: chain G residue 66 LEU Chi-restraints excluded: chain G residue 80 VAL Chi-restraints excluded: chain G residue 116 ILE Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain H residue 53 VAL Chi-restraints excluded: chain H residue 59 ILE Chi-restraints excluded: chain H residue 86 THR Chi-restraints excluded: chain H residue 111 ILE Chi-restraints excluded: chain I residue 36 ASP Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain J residue 61 VAL Chi-restraints excluded: chain J residue 115 VAL Chi-restraints excluded: chain J residue 134 ASN Chi-restraints excluded: chain K residue 3 ILE Chi-restraints excluded: chain K residue 17 ILE Chi-restraints excluded: chain K residue 27 VAL Chi-restraints excluded: chain K residue 36 ASP Chi-restraints excluded: chain L residue 9 THR Chi-restraints excluded: chain L residue 37 CYS Chi-restraints excluded: chain L residue 48 ILE Chi-restraints excluded: chain L residue 120 THR Chi-restraints excluded: chain L residue 150 PHE Chi-restraints excluded: chain M residue 17 ILE Chi-restraints excluded: chain M residue 48 ILE Chi-restraints excluded: chain M residue 66 LEU Chi-restraints excluded: chain M residue 80 VAL Chi-restraints excluded: chain M residue 116 ILE Chi-restraints excluded: chain M residue 149 LEU Chi-restraints excluded: chain N residue 49 THR Chi-restraints excluded: chain N residue 66 LEU Chi-restraints excluded: chain N residue 111 ILE Chi-restraints excluded: chain N residue 146 MET Chi-restraints excluded: chain O residue 49 THR Chi-restraints excluded: chain O residue 66 LEU Chi-restraints excluded: chain O residue 111 ILE Chi-restraints excluded: chain O residue 146 MET Chi-restraints excluded: chain P residue 111 ILE Chi-restraints excluded: chain P residue 116 ILE Chi-restraints excluded: chain Q residue 53 VAL Chi-restraints excluded: chain Q residue 59 ILE Chi-restraints excluded: chain Q residue 76 ILE Chi-restraints excluded: chain Q residue 86 THR Chi-restraints excluded: chain Q residue 90 ASP Chi-restraints excluded: chain Q residue 111 ILE Chi-restraints excluded: chain R residue 17 ILE Chi-restraints excluded: chain R residue 27 VAL Chi-restraints excluded: chain R residue 36 ASP Chi-restraints excluded: chain S residue 3 ILE Chi-restraints excluded: chain S residue 96 VAL Chi-restraints excluded: chain S residue 115 VAL Chi-restraints excluded: chain S residue 145 GLU Chi-restraints excluded: chain T residue 38 ILE Chi-restraints excluded: chain T residue 46 GLU Chi-restraints excluded: chain T residue 57 TRP Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 92 ILE Chi-restraints excluded: chain T residue 103 LEU Chi-restraints excluded: chain T residue 120 THR Chi-restraints excluded: chain T residue 123 GLN Chi-restraints excluded: chain T residue 134 ASN Chi-restraints excluded: chain T residue 152 SER Chi-restraints excluded: chain U residue 30 LEU Chi-restraints excluded: chain U residue 35 ILE Chi-restraints excluded: chain U residue 49 THR Chi-restraints excluded: chain U residue 56 SER Chi-restraints excluded: chain U residue 61 VAL Chi-restraints excluded: chain U residue 120 THR Chi-restraints excluded: chain U residue 134 ASN Chi-restraints excluded: chain V residue 3 ILE Chi-restraints excluded: chain V residue 9 THR Chi-restraints excluded: chain V residue 48 ILE Chi-restraints excluded: chain V residue 59 ILE Chi-restraints excluded: chain V residue 104 SER Chi-restraints excluded: chain V residue 120 THR Chi-restraints excluded: chain V residue 150 PHE Chi-restraints excluded: chain W residue 38 ILE Chi-restraints excluded: chain W residue 46 GLU Chi-restraints excluded: chain W residue 92 ILE Chi-restraints excluded: chain W residue 103 LEU Chi-restraints excluded: chain W residue 120 THR Chi-restraints excluded: chain W residue 123 GLN Chi-restraints excluded: chain W residue 134 ASN Chi-restraints excluded: chain X residue 20 SER Chi-restraints excluded: chain X residue 49 THR Chi-restraints excluded: chain X residue 72 ILE Chi-restraints excluded: chain X residue 75 VAL Chi-restraints excluded: chain X residue 111 ILE Chi-restraints excluded: chain X residue 130 THR Chi-restraints excluded: chain Y residue 53 VAL Chi-restraints excluded: chain Y residue 59 ILE Chi-restraints excluded: chain Y residue 86 THR Chi-restraints excluded: chain Y residue 111 ILE Chi-restraints excluded: chain Z residue 3 ILE Chi-restraints excluded: chain Z residue 96 VAL Chi-restraints excluded: chain Z residue 115 VAL Chi-restraints excluded: chain Z residue 145 GLU Chi-restraints excluded: chain 0 residue 72 ILE Chi-restraints excluded: chain 0 residue 92 ILE Chi-restraints excluded: chain 0 residue 107 LEU Chi-restraints excluded: chain 0 residue 120 THR Chi-restraints excluded: chain 1 residue 5 GLU Chi-restraints excluded: chain 1 residue 50 LEU Chi-restraints excluded: chain 1 residue 95 GLU Chi-restraints excluded: chain 1 residue 115 VAL Chi-restraints excluded: chain 1 residue 117 THR Chi-restraints excluded: chain 2 residue 75 VAL Chi-restraints excluded: chain 2 residue 115 VAL Chi-restraints excluded: chain 2 residue 149 LEU Chi-restraints excluded: chain 3 residue 115 VAL Chi-restraints excluded: chain 3 residue 117 THR Chi-restraints excluded: chain 4 residue 18 VAL Chi-restraints excluded: chain 4 residue 72 ILE Chi-restraints excluded: chain 4 residue 111 ILE Chi-restraints excluded: chain 5 residue 36 ASP Chi-restraints excluded: chain 5 residue 37 CYS Chi-restraints excluded: chain 5 residue 50 LEU Chi-restraints excluded: chain 5 residue 53 VAL Chi-restraints excluded: chain 5 residue 73 ASP Chi-restraints excluded: chain 5 residue 134 ASN Chi-restraints excluded: chain 6 residue 1 MET Chi-restraints excluded: chain 6 residue 13 LEU Chi-restraints excluded: chain 6 residue 20 SER Chi-restraints excluded: chain 6 residue 31 VAL Chi-restraints excluded: chain 6 residue 53 VAL Chi-restraints excluded: chain 6 residue 80 VAL Chi-restraints excluded: chain 7 residue 17 ILE Chi-restraints excluded: chain 7 residue 36 ASP Chi-restraints excluded: chain 7 residue 48 ILE Chi-restraints excluded: chain 7 residue 131 LYS Chi-restraints excluded: chain 8 residue 17 ILE Chi-restraints excluded: chain 8 residue 48 ILE Chi-restraints excluded: chain 8 residue 66 LEU Chi-restraints excluded: chain 8 residue 80 VAL Chi-restraints excluded: chain 8 residue 116 ILE Chi-restraints excluded: chain 8 residue 149 LEU Chi-restraints excluded: chain 9 residue 20 SER Chi-restraints excluded: chain 9 residue 49 THR Chi-restraints excluded: chain 9 residue 72 ILE Chi-restraints excluded: chain 9 residue 75 VAL Chi-restraints excluded: chain 9 residue 111 ILE Chi-restraints excluded: chain 9 residue 130 THR Chi-restraints excluded: chain a residue 36 ASP Chi-restraints excluded: chain a residue 130 THR Chi-restraints excluded: chain b residue 30 LEU Chi-restraints excluded: chain b residue 49 THR Chi-restraints excluded: chain b residue 56 SER Chi-restraints excluded: chain b residue 61 VAL Chi-restraints excluded: chain b residue 120 THR Chi-restraints excluded: chain b residue 134 ASN Chi-restraints excluded: chain c residue 9 THR Chi-restraints excluded: chain c residue 135 LYS Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 66 LEU Chi-restraints excluded: chain d residue 72 ILE Chi-restraints excluded: chain d residue 92 ILE Chi-restraints excluded: chain d residue 115 VAL Chi-restraints excluded: chain d residue 120 THR Chi-restraints excluded: chain d residue 125 ILE Chi-restraints excluded: chain d residue 148 ASN Chi-restraints excluded: chain e residue 75 VAL Chi-restraints excluded: chain e residue 115 VAL Chi-restraints excluded: chain e residue 117 THR Chi-restraints excluded: chain e residue 149 LEU Chi-restraints excluded: chain f residue 1 MET Chi-restraints excluded: chain f residue 13 LEU Chi-restraints excluded: chain f residue 20 SER Chi-restraints excluded: chain f residue 31 VAL Chi-restraints excluded: chain f residue 80 VAL Chi-restraints excluded: chain g residue 9 THR Chi-restraints excluded: chain g residue 135 LYS Chi-restraints excluded: chain h residue 2 GLU Chi-restraints excluded: chain h residue 66 LEU Chi-restraints excluded: chain h residue 95 GLU Chi-restraints excluded: chain h residue 130 THR Chi-restraints excluded: chain i residue 48 ILE Chi-restraints excluded: chain i residue 66 LEU Chi-restraints excluded: chain i residue 146 MET Chi-restraints excluded: chain j residue 111 ILE Chi-restraints excluded: chain j residue 116 ILE Chi-restraints excluded: chain k residue 66 LEU Chi-restraints excluded: chain k residue 95 GLU Chi-restraints excluded: chain k residue 130 THR Chi-restraints excluded: chain l residue 18 VAL Chi-restraints excluded: chain l residue 72 ILE Chi-restraints excluded: chain l residue 75 VAL Chi-restraints excluded: chain l residue 111 ILE Chi-restraints excluded: chain m residue 36 ASP Chi-restraints excluded: chain m residue 37 CYS Chi-restraints excluded: chain m residue 53 VAL Chi-restraints excluded: chain m residue 73 ASP Chi-restraints excluded: chain n residue 50 LEU Chi-restraints excluded: chain n residue 115 VAL Chi-restraints excluded: chain o residue 47 ASP Chi-restraints excluded: chain o residue 59 ILE Chi-restraints excluded: chain o residue 115 VAL Chi-restraints excluded: chain o residue 134 ASN Chi-restraints excluded: chain p residue 30 LEU Chi-restraints excluded: chain p residue 49 THR Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 61 VAL Chi-restraints excluded: chain p residue 120 THR Chi-restraints excluded: chain p residue 134 ASN Chi-restraints excluded: chain q residue 72 ILE Chi-restraints excluded: chain q residue 92 ILE Chi-restraints excluded: chain q residue 107 LEU Chi-restraints excluded: chain q residue 120 THR Chi-restraints excluded: chain q residue 125 ILE Chi-restraints excluded: chain q residue 148 ASN Chi-restraints excluded: chain r residue 75 VAL Chi-restraints excluded: chain r residue 115 VAL Chi-restraints excluded: chain r residue 117 THR Chi-restraints excluded: chain r residue 138 GLU Chi-restraints excluded: chain r residue 149 LEU Chi-restraints excluded: chain s residue 47 ASP Chi-restraints excluded: chain s residue 59 ILE Chi-restraints excluded: chain s residue 115 VAL Chi-restraints excluded: chain s residue 134 ASN Chi-restraints excluded: chain t residue 3 ILE Chi-restraints excluded: chain t residue 96 VAL Chi-restraints excluded: chain t residue 115 VAL Chi-restraints excluded: chain t residue 145 GLU Chi-restraints excluded: chain u residue 9 THR Chi-restraints excluded: chain u residue 48 ILE Chi-restraints excluded: chain u residue 59 ILE Chi-restraints excluded: chain u residue 94 SER Chi-restraints excluded: chain u residue 120 THR Chi-restraints excluded: chain u residue 148 ASN Chi-restraints excluded: chain u residue 152 SER Chi-restraints excluded: chain v residue 1 MET Chi-restraints excluded: chain v residue 20 SER Chi-restraints excluded: chain v residue 49 THR Chi-restraints excluded: chain v residue 72 ILE Chi-restraints excluded: chain v residue 75 VAL Chi-restraints excluded: chain v residue 111 ILE Chi-restraints excluded: chain v residue 130 THR Chi-restraints excluded: chain w residue 36 ASP Chi-restraints excluded: chain w residue 130 THR Chi-restraints excluded: chain x residue 38 ILE Chi-restraints excluded: chain x residue 46 GLU Chi-restraints excluded: chain x residue 92 ILE Chi-restraints excluded: chain x residue 103 LEU Chi-restraints excluded: chain x residue 120 THR Chi-restraints excluded: chain x residue 123 GLN Chi-restraints excluded: chain x residue 134 ASN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 292 optimal weight: 10.0000 chunk 783 optimal weight: 10.0000 chunk 171 optimal weight: 9.9990 chunk 510 optimal weight: 10.0000 chunk 214 optimal weight: 4.9990 chunk 870 optimal weight: 4.9990 chunk 722 optimal weight: 7.9990 chunk 403 optimal weight: 0.9990 chunk 72 optimal weight: 10.0000 chunk 288 optimal weight: 10.0000 chunk 457 optimal weight: 5.9990 overall best weight: 4.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 41 HIS I 41 HIS K 23 ASN K 148 ASN L 148 ASN R 23 ASN R 148 ASN S 132 HIS V 148 ASN Z 132 HIS 1 148 ASN ** 3 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 148 ASN 6 148 ASN 7 23 ASN 7 148 ASN a 41 HIS ** c 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 148 ASN f 148 ASN ** g 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 41 HIS k 41 HIS l 148 ASN n 148 ASN q 148 ASN t 132 HIS u 41 HIS w 41 HIS Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8480 moved from start: 1.4434 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.095 71640 Z= 0.402 Angle : 0.719 12.000 96780 Z= 0.371 Chirality : 0.051 0.243 11220 Planarity : 0.005 0.056 12480 Dihedral : 4.998 50.363 9964 Min Nonbonded Distance : 2.177 Molprobity Statistics. All-atom Clashscore : 14.32 Ramachandran Plot: Outliers : 0.10 % Allowed : 4.24 % Favored : 95.66 % Rotamer: Outliers : 6.61 % Allowed : 25.69 % Favored : 67.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -0.10 (0.09), residues: 9120 helix: 0.36 (0.08), residues: 4380 sheet: -0.40 (0.13), residues: 1860 loop : -0.20 (0.12), residues: 2880 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP x 57 HIS 0.008 0.001 HIS F 24 PHE 0.029 0.002 PHE L 113 TYR 0.016 0.002 TYR 5 91 ARG 0.008 0.001 ARG X 44 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2636 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 476 poor density : 2160 time to evaluate : 6.215 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 18 VAL cc_start: 0.9407 (t) cc_final: 0.9167 (p) REVERT: A 37 CYS cc_start: 0.9430 (t) cc_final: 0.9000 (t) REVERT: A 44 ARG cc_start: 0.8401 (mtm-85) cc_final: 0.8182 (ttp-110) REVERT: A 106 GLU cc_start: 0.8488 (tt0) cc_final: 0.7948 (tp30) REVERT: B 24 HIS cc_start: 0.8294 (t-170) cc_final: 0.8082 (t-170) REVERT: B 32 GLU cc_start: 0.8590 (tp30) cc_final: 0.7988 (mm-30) REVERT: B 45 GLU cc_start: 0.7420 (tp30) cc_final: 0.6984 (tp30) REVERT: B 46 GLU cc_start: 0.8575 (mp0) cc_final: 0.8190 (mp0) REVERT: C 70 GLU cc_start: 0.8739 (pm20) cc_final: 0.7505 (mt-10) REVERT: C 102 ASN cc_start: 0.8927 (t0) cc_final: 0.8645 (t0) REVERT: C 122 GLU cc_start: 0.8714 (tp30) cc_final: 0.8246 (tp30) REVERT: C 126 GLU cc_start: 0.8498 (mt-10) cc_final: 0.8150 (mt-10) REVERT: C 135 LYS cc_start: 0.9281 (OUTLIER) cc_final: 0.8733 (mmtt) REVERT: C 138 GLU cc_start: 0.8866 (tp30) cc_final: 0.8589 (mm-30) REVERT: D 104 SER cc_start: 0.9150 (m) cc_final: 0.8621 (p) REVERT: D 106 GLU cc_start: 0.9016 (tp30) cc_final: 0.8713 (tt0) REVERT: D 120 THR cc_start: 0.9245 (m) cc_final: 0.8860 (p) REVERT: D 126 GLU cc_start: 0.8705 (mt-10) cc_final: 0.8443 (mt-10) REVERT: E 24 HIS cc_start: 0.8245 (t70) cc_final: 0.8030 (t70) REVERT: F 24 HIS cc_start: 0.8985 (t-90) cc_final: 0.8635 (t-90) REVERT: F 95 GLU cc_start: 0.8714 (mm-30) cc_final: 0.8468 (mm-30) REVERT: F 104 SER cc_start: 0.8505 (m) cc_final: 0.8113 (p) REVERT: F 106 GLU cc_start: 0.8711 (tt0) cc_final: 0.8121 (tp30) REVERT: G 7 LYS cc_start: 0.9062 (mtpp) cc_final: 0.8797 (mmmt) REVERT: G 37 CYS cc_start: 0.8953 (t) cc_final: 0.8548 (t) REVERT: G 45 GLU cc_start: 0.8394 (tm-30) cc_final: 0.8193 (tm-30) REVERT: G 76 ILE cc_start: 0.9032 (tp) cc_final: 0.8461 (mt) REVERT: G 102 ASN cc_start: 0.8292 (t0) cc_final: 0.8078 (m-40) REVERT: G 126 GLU cc_start: 0.8965 (mt-10) cc_final: 0.8719 (mt-10) REVERT: G 148 ASN cc_start: 0.8707 (OUTLIER) cc_final: 0.8433 (m-40) REVERT: H 53 VAL cc_start: 0.9409 (OUTLIER) cc_final: 0.9203 (m) REVERT: H 106 GLU cc_start: 0.8650 (tt0) cc_final: 0.8227 (tp30) REVERT: H 134 ASN cc_start: 0.9020 (m-40) cc_final: 0.8696 (m110) REVERT: I 32 GLU cc_start: 0.8687 (tp30) cc_final: 0.8344 (tm-30) REVERT: I 36 ASP cc_start: 0.8510 (OUTLIER) cc_final: 0.7310 (t0) REVERT: I 38 ILE cc_start: 0.8760 (mm) cc_final: 0.8503 (mm) REVERT: I 65 GLU cc_start: 0.8674 (mm-30) cc_final: 0.8450 (mm-30) REVERT: I 106 GLU cc_start: 0.8156 (tt0) cc_final: 0.7531 (tp30) REVERT: I 122 GLU cc_start: 0.8499 (tm-30) cc_final: 0.7902 (tm-30) REVERT: I 126 GLU cc_start: 0.7737 (mt-10) cc_final: 0.6667 (mt-10) REVERT: I 138 GLU cc_start: 0.8687 (mm-30) cc_final: 0.8453 (mm-30) REVERT: J 5 GLU cc_start: 0.9119 (pm20) cc_final: 0.8802 (pt0) REVERT: J 45 GLU cc_start: 0.7936 (pp20) cc_final: 0.7182 (tm-30) REVERT: J 134 ASN cc_start: 0.8969 (OUTLIER) cc_final: 0.8649 (p0) REVERT: K 36 ASP cc_start: 0.8272 (OUTLIER) cc_final: 0.8038 (t0) REVERT: K 37 CYS cc_start: 0.9219 (t) cc_final: 0.8989 (t) REVERT: K 146 MET cc_start: 0.9108 (mmm) cc_final: 0.8798 (tpp) REVERT: L 15 PHE cc_start: 0.8634 (m-80) cc_final: 0.8377 (m-80) REVERT: L 97 SER cc_start: 0.9485 (m) cc_final: 0.8934 (p) REVERT: L 104 SER cc_start: 0.8846 (m) cc_final: 0.8277 (p) REVERT: L 138 GLU cc_start: 0.9035 (tp30) cc_final: 0.8362 (tt0) REVERT: L 145 GLU cc_start: 0.9227 (tt0) cc_final: 0.8948 (tm-30) REVERT: M 7 LYS cc_start: 0.9144 (mtpp) cc_final: 0.8801 (mmmt) REVERT: M 37 CYS cc_start: 0.8953 (t) cc_final: 0.8551 (t) REVERT: M 76 ILE cc_start: 0.9028 (tp) cc_final: 0.8524 (mt) REVERT: M 126 GLU cc_start: 0.8974 (mt-10) cc_final: 0.8488 (mt-10) REVERT: N 32 GLU cc_start: 0.9066 (tp30) cc_final: 0.8430 (mm-30) REVERT: O 32 GLU cc_start: 0.9028 (tp30) cc_final: 0.8346 (mm-30) REVERT: P 24 HIS cc_start: 0.8344 (t-170) cc_final: 0.8095 (t-170) REVERT: P 32 GLU cc_start: 0.8629 (tp30) cc_final: 0.8349 (tp30) REVERT: P 46 GLU cc_start: 0.8549 (mp0) cc_final: 0.8155 (mp0) REVERT: Q 1 MET cc_start: 0.6814 (OUTLIER) cc_final: 0.6310 (tmm) REVERT: Q 106 GLU cc_start: 0.8642 (tt0) cc_final: 0.8222 (tp30) REVERT: R 7 LYS cc_start: 0.9149 (mptt) cc_final: 0.8930 (mtpt) REVERT: R 29 ARG cc_start: 0.8224 (mmt90) cc_final: 0.7959 (mmm160) REVERT: R 36 ASP cc_start: 0.8314 (OUTLIER) cc_final: 0.8061 (t0) REVERT: R 37 CYS cc_start: 0.9215 (t) cc_final: 0.8979 (t) REVERT: R 104 SER cc_start: 0.9007 (m) cc_final: 0.8442 (p) REVERT: R 126 GLU cc_start: 0.7981 (mt-10) cc_final: 0.7652 (mt-10) REVERT: R 146 MET cc_start: 0.9118 (mmm) cc_final: 0.8808 (tpp) REVERT: S 32 GLU cc_start: 0.9122 (tm-30) cc_final: 0.8752 (tm-30) REVERT: S 36 ASP cc_start: 0.8937 (t0) cc_final: 0.8026 (t0) REVERT: S 51 VAL cc_start: 0.9335 (t) cc_final: 0.8834 (m) REVERT: S 81 LEU cc_start: 0.8988 (mp) cc_final: 0.8579 (mt) REVERT: S 107 LEU cc_start: 0.8457 (OUTLIER) cc_final: 0.8013 (tt) REVERT: S 126 GLU cc_start: 0.9098 (tp30) cc_final: 0.8583 (tp30) REVERT: S 145 GLU cc_start: 0.8907 (OUTLIER) cc_final: 0.8574 (tp30) REVERT: T 57 TRP cc_start: 0.9079 (OUTLIER) cc_final: 0.8013 (t-100) REVERT: T 58 GLU cc_start: 0.8657 (mm-30) cc_final: 0.8200 (mm-30) REVERT: T 73 ASP cc_start: 0.8013 (m-30) cc_final: 0.7500 (m-30) REVERT: T 126 GLU cc_start: 0.8410 (mt-10) cc_final: 0.8046 (mt-10) REVERT: T 137 TRP cc_start: 0.8425 (t60) cc_final: 0.7989 (t60) REVERT: T 138 GLU cc_start: 0.8669 (tm-30) cc_final: 0.8317 (tt0) REVERT: U 1 MET cc_start: 0.9166 (ttp) cc_final: 0.8899 (ttp) REVERT: U 30 LEU cc_start: 0.9115 (OUTLIER) cc_final: 0.8710 (tt) REVERT: U 71 ASP cc_start: 0.8590 (p0) cc_final: 0.8232 (p0) REVERT: U 73 ASP cc_start: 0.9056 (OUTLIER) cc_final: 0.8798 (t0) REVERT: U 98 LYS cc_start: 0.9038 (tppp) cc_final: 0.8801 (tppp) REVERT: U 134 ASN cc_start: 0.7714 (OUTLIER) cc_final: 0.7392 (p0) REVERT: V 15 PHE cc_start: 0.8977 (m-80) cc_final: 0.8676 (m-80) REVERT: V 30 LEU cc_start: 0.9322 (OUTLIER) cc_final: 0.9120 (mt) REVERT: V 37 CYS cc_start: 0.9338 (t) cc_final: 0.8757 (t) REVERT: V 98 LYS cc_start: 0.9187 (tptt) cc_final: 0.8711 (tppt) REVERT: V 104 SER cc_start: 0.8706 (OUTLIER) cc_final: 0.8176 (p) REVERT: V 137 TRP cc_start: 0.9107 (t60) cc_final: 0.8709 (t-100) REVERT: V 138 GLU cc_start: 0.9040 (tp30) cc_final: 0.8291 (tt0) REVERT: V 145 GLU cc_start: 0.9220 (tt0) cc_final: 0.8925 (tm-30) REVERT: V 150 PHE cc_start: 0.8642 (OUTLIER) cc_final: 0.7666 (t80) REVERT: W 73 ASP cc_start: 0.7996 (m-30) cc_final: 0.7473 (m-30) REVERT: W 137 TRP cc_start: 0.8597 (t60) cc_final: 0.8076 (t60) REVERT: X 45 GLU cc_start: 0.8428 (tp30) cc_final: 0.7798 (tp30) REVERT: X 106 GLU cc_start: 0.8933 (tp30) cc_final: 0.8685 (tt0) REVERT: X 145 GLU cc_start: 0.8765 (tm-30) cc_final: 0.8312 (tm-30) REVERT: Y 53 VAL cc_start: 0.9409 (OUTLIER) cc_final: 0.9208 (m) REVERT: Y 106 GLU cc_start: 0.8656 (tt0) cc_final: 0.8236 (tp30) REVERT: Z 32 GLU cc_start: 0.9116 (tm-30) cc_final: 0.8752 (tm-30) REVERT: Z 36 ASP cc_start: 0.8915 (t0) cc_final: 0.8032 (t0) REVERT: Z 51 VAL cc_start: 0.9343 (t) cc_final: 0.8852 (m) REVERT: Z 81 LEU cc_start: 0.9023 (mp) cc_final: 0.8652 (mt) REVERT: Z 126 GLU cc_start: 0.9123 (tp30) cc_final: 0.8620 (tp30) REVERT: Z 145 GLU cc_start: 0.8911 (OUTLIER) cc_final: 0.8585 (tp30) REVERT: 0 32 GLU cc_start: 0.8771 (tp30) cc_final: 0.8227 (mm-30) REVERT: 0 72 ILE cc_start: 0.8764 (OUTLIER) cc_final: 0.8528 (mm) REVERT: 0 104 SER cc_start: 0.8997 (m) cc_final: 0.8524 (p) REVERT: 0 107 LEU cc_start: 0.9020 (OUTLIER) cc_final: 0.8741 (mt) REVERT: 1 32 GLU cc_start: 0.8853 (tp30) cc_final: 0.8083 (tp30) REVERT: 1 98 LYS cc_start: 0.9183 (tppt) cc_final: 0.8883 (tppt) REVERT: 1 104 SER cc_start: 0.8859 (p) cc_final: 0.8654 (p) REVERT: 2 32 GLU cc_start: 0.8749 (tm-30) cc_final: 0.8493 (tm-30) REVERT: 2 36 ASP cc_start: 0.8064 (t70) cc_final: 0.7448 (t0) REVERT: 2 90 ASP cc_start: 0.8446 (m-30) cc_final: 0.8003 (t0) REVERT: 2 146 MET cc_start: 0.9181 (tpp) cc_final: 0.8544 (mmm) REVERT: 3 32 GLU cc_start: 0.8859 (tp30) cc_final: 0.8108 (tp30) REVERT: 3 58 GLU cc_start: 0.8430 (mt-10) cc_final: 0.8007 (mt-10) REVERT: 3 104 SER cc_start: 0.9214 (p) cc_final: 0.8989 (p) REVERT: 3 106 GLU cc_start: 0.8934 (tp30) cc_final: 0.8420 (tt0) REVERT: 5 24 HIS cc_start: 0.8990 (t-90) cc_final: 0.8677 (t-90) REVERT: 5 95 GLU cc_start: 0.8886 (mm-30) cc_final: 0.8669 (mm-30) REVERT: 5 104 SER cc_start: 0.8444 (m) cc_final: 0.8108 (p) REVERT: 5 106 GLU cc_start: 0.8700 (tt0) cc_final: 0.8097 (tp30) REVERT: 5 137 TRP cc_start: 0.8294 (OUTLIER) cc_final: 0.7130 (t60) REVERT: 5 145 GLU cc_start: 0.8131 (mm-30) cc_final: 0.7795 (mm-30) REVERT: 6 18 VAL cc_start: 0.9430 (t) cc_final: 0.9165 (p) REVERT: 6 37 CYS cc_start: 0.9406 (t) cc_final: 0.8885 (t) REVERT: 6 106 GLU cc_start: 0.8531 (tt0) cc_final: 0.7936 (tp30) REVERT: 7 29 ARG cc_start: 0.8665 (mmp80) cc_final: 0.8205 (mmm160) REVERT: 7 36 ASP cc_start: 0.8339 (OUTLIER) cc_final: 0.8134 (t0) REVERT: 7 37 CYS cc_start: 0.9253 (t) cc_final: 0.9015 (t) REVERT: 7 104 SER cc_start: 0.9018 (m) cc_final: 0.8457 (p) REVERT: 7 138 GLU cc_start: 0.8854 (tp30) cc_final: 0.8507 (mm-30) REVERT: 7 146 MET cc_start: 0.9208 (mmm) cc_final: 0.8869 (mmm) REVERT: 8 7 LYS cc_start: 0.9189 (mtpp) cc_final: 0.8821 (mmmt) REVERT: 8 37 CYS cc_start: 0.8961 (t) cc_final: 0.8582 (t) REVERT: 8 76 ILE cc_start: 0.9000 (tp) cc_final: 0.8419 (mt) REVERT: 8 126 GLU cc_start: 0.8966 (mt-10) cc_final: 0.8450 (mt-10) REVERT: 9 45 GLU cc_start: 0.8436 (tp30) cc_final: 0.7825 (tp30) REVERT: 9 106 GLU cc_start: 0.8944 (mm-30) cc_final: 0.8654 (tt0) REVERT: 9 145 GLU cc_start: 0.8779 (tm-30) cc_final: 0.8320 (tm-30) REVERT: a 3 ILE cc_start: 0.8542 (mt) cc_final: 0.8178 (tt) REVERT: a 36 ASP cc_start: 0.8657 (OUTLIER) cc_final: 0.7381 (t0) REVERT: a 65 GLU cc_start: 0.8689 (mm-30) cc_final: 0.8460 (mm-30) REVERT: a 106 GLU cc_start: 0.8105 (tt0) cc_final: 0.7533 (tp30) REVERT: a 122 GLU cc_start: 0.8617 (tm-30) cc_final: 0.8267 (tm-30) REVERT: a 154 ARG cc_start: 0.7407 (mmm-85) cc_final: 0.6792 (mtm180) REVERT: b 30 LEU cc_start: 0.9111 (OUTLIER) cc_final: 0.8650 (tt) REVERT: b 71 ASP cc_start: 0.8566 (p0) cc_final: 0.8234 (p0) REVERT: b 73 ASP cc_start: 0.9055 (OUTLIER) cc_final: 0.8781 (t0) REVERT: b 98 LYS cc_start: 0.9074 (tppp) cc_final: 0.8819 (tppp) REVERT: b 134 ASN cc_start: 0.7633 (OUTLIER) cc_final: 0.7373 (p0) REVERT: c 122 GLU cc_start: 0.8784 (tp30) cc_final: 0.8306 (tp30) REVERT: c 126 GLU cc_start: 0.8517 (mt-10) cc_final: 0.8174 (mt-10) REVERT: c 135 LYS cc_start: 0.9290 (OUTLIER) cc_final: 0.8740 (mmtt) REVERT: c 138 GLU cc_start: 0.8871 (tp30) cc_final: 0.8607 (mm-30) REVERT: d 32 GLU cc_start: 0.8843 (tp30) cc_final: 0.8239 (mm-30) REVERT: d 72 ILE cc_start: 0.8749 (OUTLIER) cc_final: 0.8493 (mm) REVERT: d 102 ASN cc_start: 0.8902 (t0) cc_final: 0.8593 (t0) REVERT: d 104 SER cc_start: 0.9016 (m) cc_final: 0.8514 (p) REVERT: e 36 ASP cc_start: 0.8112 (t70) cc_final: 0.7579 (t0) REVERT: e 90 ASP cc_start: 0.8446 (m-30) cc_final: 0.8008 (t0) REVERT: e 146 MET cc_start: 0.9175 (tpp) cc_final: 0.8586 (mmm) REVERT: f 2 GLU cc_start: 0.8747 (tt0) cc_final: 0.8269 (mt-10) REVERT: f 11 GLU cc_start: 0.8232 (tm-30) cc_final: 0.8013 (tm-30) REVERT: f 18 VAL cc_start: 0.9418 (t) cc_final: 0.9185 (p) REVERT: f 37 CYS cc_start: 0.9417 (t) cc_final: 0.9019 (t) REVERT: f 106 GLU cc_start: 0.8499 (tt0) cc_final: 0.7962 (tp30) REVERT: f 126 GLU cc_start: 0.8764 (mm-30) cc_final: 0.8536 (tp30) REVERT: g 15 PHE cc_start: 0.8648 (m-80) cc_final: 0.8431 (m-80) REVERT: g 102 ASN cc_start: 0.8948 (t0) cc_final: 0.8688 (t0) REVERT: g 104 SER cc_start: 0.9263 (m) cc_final: 0.8296 (p) REVERT: g 122 GLU cc_start: 0.8735 (tp30) cc_final: 0.8235 (tp30) REVERT: g 126 GLU cc_start: 0.8513 (mt-10) cc_final: 0.8179 (mt-10) REVERT: g 135 LYS cc_start: 0.9287 (OUTLIER) cc_final: 0.8736 (mmtt) REVERT: g 138 GLU cc_start: 0.8860 (tp30) cc_final: 0.8574 (mm-30) REVERT: h 32 GLU cc_start: 0.8630 (tp30) cc_final: 0.8339 (mm-30) REVERT: h 46 GLU cc_start: 0.8033 (tm-30) cc_final: 0.7784 (tm-30) REVERT: h 103 LEU cc_start: 0.8982 (mm) cc_final: 0.8745 (mt) REVERT: h 104 SER cc_start: 0.9079 (m) cc_final: 0.8556 (p) REVERT: h 106 GLU cc_start: 0.9032 (tp30) cc_final: 0.8711 (tt0) REVERT: h 107 LEU cc_start: 0.8722 (mt) cc_final: 0.8462 (mt) REVERT: h 120 THR cc_start: 0.9351 (m) cc_final: 0.8974 (p) REVERT: h 126 GLU cc_start: 0.8746 (mt-10) cc_final: 0.8462 (mt-10) REVERT: h 138 GLU cc_start: 0.8739 (tp30) cc_final: 0.8511 (tt0) REVERT: i 32 GLU cc_start: 0.8994 (tp30) cc_final: 0.8427 (mm-30) REVERT: j 24 HIS cc_start: 0.8339 (t-170) cc_final: 0.8099 (t-170) REVERT: j 32 GLU cc_start: 0.8634 (tp30) cc_final: 0.8389 (tp30) REVERT: j 46 GLU cc_start: 0.8549 (mp0) cc_final: 0.8180 (mp0) REVERT: k 32 GLU cc_start: 0.8631 (tp30) cc_final: 0.8327 (mm-30) REVERT: k 46 GLU cc_start: 0.8010 (tm-30) cc_final: 0.7752 (tm-30) REVERT: k 57 TRP cc_start: 0.8998 (OUTLIER) cc_final: 0.8782 (t-100) REVERT: k 103 LEU cc_start: 0.8974 (mm) cc_final: 0.8765 (mt) REVERT: k 104 SER cc_start: 0.9135 (m) cc_final: 0.8656 (p) REVERT: k 106 GLU cc_start: 0.9029 (tp30) cc_final: 0.8706 (tt0) REVERT: k 107 LEU cc_start: 0.8734 (mt) cc_final: 0.8469 (mt) REVERT: k 120 THR cc_start: 0.9257 (m) cc_final: 0.8917 (p) REVERT: k 123 GLN cc_start: 0.8390 (OUTLIER) cc_final: 0.7967 (mt0) REVERT: k 126 GLU cc_start: 0.8752 (mt-10) cc_final: 0.8500 (mt-10) REVERT: k 138 GLU cc_start: 0.8708 (tp30) cc_final: 0.8507 (tt0) REVERT: m 95 GLU cc_start: 0.8884 (mm-30) cc_final: 0.8676 (mm-30) REVERT: m 104 SER cc_start: 0.8472 (m) cc_final: 0.8148 (p) REVERT: m 106 GLU cc_start: 0.8702 (tt0) cc_final: 0.8110 (tp30) REVERT: m 126 GLU cc_start: 0.8618 (mm-30) cc_final: 0.8402 (mm-30) REVERT: m 145 GLU cc_start: 0.8128 (mm-30) cc_final: 0.7789 (mm-30) REVERT: n 32 GLU cc_start: 0.8829 (tp30) cc_final: 0.8050 (tp30) REVERT: n 145 GLU cc_start: 0.8798 (tm-30) cc_final: 0.8480 (tm-30) REVERT: o 5 GLU cc_start: 0.9117 (pm20) cc_final: 0.8842 (pt0) REVERT: o 45 GLU cc_start: 0.7981 (pp20) cc_final: 0.7250 (tm-30) REVERT: o 134 ASN cc_start: 0.8858 (OUTLIER) cc_final: 0.8508 (p0) REVERT: p 18 VAL cc_start: 0.9170 (t) cc_final: 0.8954 (t) REVERT: p 30 LEU cc_start: 0.9107 (OUTLIER) cc_final: 0.8709 (tt) REVERT: p 65 GLU cc_start: 0.8934 (OUTLIER) cc_final: 0.8297 (mp0) REVERT: p 98 LYS cc_start: 0.9156 (tppp) cc_final: 0.8850 (tppp) REVERT: p 126 GLU cc_start: 0.8654 (mt-10) cc_final: 0.8237 (mt-10) REVERT: p 134 ASN cc_start: 0.7757 (OUTLIER) cc_final: 0.7420 (p0) REVERT: p 137 TRP cc_start: 0.9151 (t60) cc_final: 0.8838 (t60) REVERT: q 18 VAL cc_start: 0.9253 (m) cc_final: 0.8857 (p) REVERT: q 32 GLU cc_start: 0.8763 (tp30) cc_final: 0.8158 (mm-30) REVERT: q 72 ILE cc_start: 0.8786 (OUTLIER) cc_final: 0.8504 (mm) REVERT: q 95 GLU cc_start: 0.9096 (mm-30) cc_final: 0.8802 (mm-30) REVERT: q 102 ASN cc_start: 0.8883 (t0) cc_final: 0.8573 (t0) REVERT: q 104 SER cc_start: 0.8938 (m) cc_final: 0.8421 (p) REVERT: q 107 LEU cc_start: 0.9019 (OUTLIER) cc_final: 0.8781 (mt) REVERT: q 126 GLU cc_start: 0.8399 (mt-10) cc_final: 0.7976 (mt-10) REVERT: q 138 GLU cc_start: 0.8709 (tm-30) cc_final: 0.8366 (mt-10) REVERT: r 32 GLU cc_start: 0.8867 (tp30) cc_final: 0.8573 (tm-30) REVERT: r 90 ASP cc_start: 0.8451 (m-30) cc_final: 0.7995 (t0) REVERT: r 138 GLU cc_start: 0.8844 (OUTLIER) cc_final: 0.8489 (mm-30) REVERT: r 146 MET cc_start: 0.9531 (mmm) cc_final: 0.8836 (mmm) REVERT: s 5 GLU cc_start: 0.9125 (pm20) cc_final: 0.8877 (pt0) REVERT: s 45 GLU cc_start: 0.7683 (pp20) cc_final: 0.6998 (tm-30) REVERT: s 134 ASN cc_start: 0.8861 (OUTLIER) cc_final: 0.8524 (p0) REVERT: t 32 GLU cc_start: 0.9118 (tm-30) cc_final: 0.8753 (tm-30) REVERT: t 36 ASP cc_start: 0.8920 (t0) cc_final: 0.8115 (t0) REVERT: t 81 LEU cc_start: 0.9013 (mp) cc_final: 0.8620 (mt) REVERT: t 126 GLU cc_start: 0.9116 (tp30) cc_final: 0.8610 (tp30) REVERT: t 145 GLU cc_start: 0.8881 (OUTLIER) cc_final: 0.8494 (tp30) REVERT: u 15 PHE cc_start: 0.8665 (m-80) cc_final: 0.8416 (m-80) REVERT: u 30 LEU cc_start: 0.9299 (OUTLIER) cc_final: 0.9092 (mt) REVERT: u 37 CYS cc_start: 0.9332 (t) cc_final: 0.8717 (t) REVERT: u 104 SER cc_start: 0.8862 (m) cc_final: 0.8258 (p) REVERT: u 137 TRP cc_start: 0.9138 (t60) cc_final: 0.8742 (t-100) REVERT: u 138 GLU cc_start: 0.9051 (tp30) cc_final: 0.8324 (tt0) REVERT: u 145 GLU cc_start: 0.9214 (tt0) cc_final: 0.8873 (tm-30) REVERT: v 1 MET cc_start: 0.7608 (OUTLIER) cc_final: 0.7074 (mtm) REVERT: v 45 GLU cc_start: 0.8437 (tp30) cc_final: 0.7863 (tp30) REVERT: w 3 ILE cc_start: 0.8421 (mt) cc_final: 0.7891 (tt) REVERT: w 32 GLU cc_start: 0.8570 (tp30) cc_final: 0.8285 (tp30) REVERT: w 36 ASP cc_start: 0.8468 (OUTLIER) cc_final: 0.7364 (t0) REVERT: w 65 GLU cc_start: 0.8678 (mm-30) cc_final: 0.8448 (mm-30) REVERT: w 122 GLU cc_start: 0.8616 (tm-30) cc_final: 0.8281 (tm-30) REVERT: w 154 ARG cc_start: 0.7312 (mmm-85) cc_final: 0.6787 (mtm180) REVERT: x 58 GLU cc_start: 0.8649 (mm-30) cc_final: 0.8258 (mt-10) REVERT: x 73 ASP cc_start: 0.8131 (m-30) cc_final: 0.7611 (m-30) REVERT: x 95 GLU cc_start: 0.8831 (mm-30) cc_final: 0.8432 (mm-30) REVERT: x 126 GLU cc_start: 0.8369 (mt-10) cc_final: 0.8032 (mt-10) REVERT: x 137 TRP cc_start: 0.8602 (t60) cc_final: 0.8089 (t60) REVERT: x 146 MET cc_start: 0.8698 (tpp) cc_final: 0.8403 (tpp) outliers start: 476 outliers final: 301 residues processed: 2402 average time/residue: 0.6487 time to fit residues: 2704.1594 Evaluate side-chains 2194 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 345 poor density : 1849 time to evaluate : 6.127 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 3 ILE Chi-restraints excluded: chain A residue 9 THR Chi-restraints excluded: chain A residue 20 SER Chi-restraints excluded: chain A residue 31 VAL Chi-restraints excluded: chain A residue 103 LEU Chi-restraints excluded: chain A residue 152 SER Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 90 ASP Chi-restraints excluded: chain B residue 104 SER Chi-restraints excluded: chain B residue 111 ILE Chi-restraints excluded: chain B residue 116 ILE Chi-restraints excluded: chain C residue 9 THR Chi-restraints excluded: chain C residue 66 LEU Chi-restraints excluded: chain C residue 115 VAL Chi-restraints excluded: chain C residue 135 LYS Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 24 HIS Chi-restraints excluded: chain D residue 46 GLU Chi-restraints excluded: chain D residue 66 LEU Chi-restraints excluded: chain D residue 95 GLU Chi-restraints excluded: chain D residue 121 LEU Chi-restraints excluded: chain D residue 130 THR Chi-restraints excluded: chain E residue 18 VAL Chi-restraints excluded: chain E residue 78 ILE Chi-restraints excluded: chain E residue 86 THR Chi-restraints excluded: chain E residue 90 ASP Chi-restraints excluded: chain E residue 115 VAL Chi-restraints excluded: chain F residue 36 ASP Chi-restraints excluded: chain F residue 50 LEU Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain G residue 17 ILE Chi-restraints excluded: chain G residue 24 HIS Chi-restraints excluded: chain G residue 48 ILE Chi-restraints excluded: chain G residue 66 LEU Chi-restraints excluded: chain G residue 148 ASN Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain H residue 8 LEU Chi-restraints excluded: chain H residue 53 VAL Chi-restraints excluded: chain H residue 59 ILE Chi-restraints excluded: chain H residue 86 THR Chi-restraints excluded: chain H residue 90 ASP Chi-restraints excluded: chain H residue 111 ILE Chi-restraints excluded: chain I residue 36 ASP Chi-restraints excluded: chain I residue 51 VAL Chi-restraints excluded: chain J residue 47 ASP Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 61 VAL Chi-restraints excluded: chain J residue 115 VAL Chi-restraints excluded: chain J residue 134 ASN Chi-restraints excluded: chain K residue 3 ILE Chi-restraints excluded: chain K residue 17 ILE Chi-restraints excluded: chain K residue 20 SER Chi-restraints excluded: chain K residue 27 VAL Chi-restraints excluded: chain K residue 36 ASP Chi-restraints excluded: chain K residue 48 ILE Chi-restraints excluded: chain K residue 115 VAL Chi-restraints excluded: chain K residue 116 ILE Chi-restraints excluded: chain L residue 3 ILE Chi-restraints excluded: chain L residue 9 THR Chi-restraints excluded: chain L residue 28 ASP Chi-restraints excluded: chain L residue 48 ILE Chi-restraints excluded: chain L residue 56 SER Chi-restraints excluded: chain L residue 116 ILE Chi-restraints excluded: chain L residue 120 THR Chi-restraints excluded: chain L residue 148 ASN Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain M residue 17 ILE Chi-restraints excluded: chain M residue 24 HIS Chi-restraints excluded: chain M residue 48 ILE Chi-restraints excluded: chain M residue 66 LEU Chi-restraints excluded: chain M residue 149 LEU Chi-restraints excluded: chain N residue 48 ILE Chi-restraints excluded: chain N residue 49 THR Chi-restraints excluded: chain N residue 66 LEU Chi-restraints excluded: chain N residue 80 VAL Chi-restraints excluded: chain N residue 111 ILE Chi-restraints excluded: chain N residue 121 LEU Chi-restraints excluded: chain N residue 146 MET Chi-restraints excluded: chain N residue 149 LEU Chi-restraints excluded: chain O residue 48 ILE Chi-restraints excluded: chain O residue 49 THR Chi-restraints excluded: chain O residue 66 LEU Chi-restraints excluded: chain O residue 111 ILE Chi-restraints excluded: chain O residue 121 LEU Chi-restraints excluded: chain O residue 146 MET Chi-restraints excluded: chain O residue 149 LEU Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 76 ILE Chi-restraints excluded: chain P residue 104 SER Chi-restraints excluded: chain P residue 111 ILE Chi-restraints excluded: chain P residue 116 ILE Chi-restraints excluded: chain Q residue 1 MET Chi-restraints excluded: chain Q residue 8 LEU Chi-restraints excluded: chain Q residue 53 VAL Chi-restraints excluded: chain Q residue 59 ILE Chi-restraints excluded: chain Q residue 86 THR Chi-restraints excluded: chain Q residue 90 ASP Chi-restraints excluded: chain Q residue 111 ILE Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 17 ILE Chi-restraints excluded: chain R residue 20 SER Chi-restraints excluded: chain R residue 27 VAL Chi-restraints excluded: chain R residue 36 ASP Chi-restraints excluded: chain R residue 48 ILE Chi-restraints excluded: chain R residue 115 VAL Chi-restraints excluded: chain R residue 116 ILE Chi-restraints excluded: chain S residue 75 VAL Chi-restraints excluded: chain S residue 90 ASP Chi-restraints excluded: chain S residue 107 LEU Chi-restraints excluded: chain S residue 115 VAL Chi-restraints excluded: chain S residue 145 GLU Chi-restraints excluded: chain T residue 24 HIS Chi-restraints excluded: chain T residue 38 ILE Chi-restraints excluded: chain T residue 46 GLU Chi-restraints excluded: chain T residue 57 TRP Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 117 THR Chi-restraints excluded: chain T residue 120 THR Chi-restraints excluded: chain T residue 123 GLN Chi-restraints excluded: chain T residue 134 ASN Chi-restraints excluded: chain U residue 30 LEU Chi-restraints excluded: chain U residue 49 THR Chi-restraints excluded: chain U residue 56 SER Chi-restraints excluded: chain U residue 61 VAL Chi-restraints excluded: chain U residue 73 ASP Chi-restraints excluded: chain U residue 120 THR Chi-restraints excluded: chain U residue 130 THR Chi-restraints excluded: chain U residue 134 ASN Chi-restraints excluded: chain V residue 3 ILE Chi-restraints excluded: chain V residue 9 THR Chi-restraints excluded: chain V residue 30 LEU Chi-restraints excluded: chain V residue 48 ILE Chi-restraints excluded: chain V residue 59 ILE Chi-restraints excluded: chain V residue 104 SER Chi-restraints excluded: chain V residue 120 THR Chi-restraints excluded: chain V residue 148 ASN Chi-restraints excluded: chain V residue 150 PHE Chi-restraints excluded: chain W residue 24 HIS Chi-restraints excluded: chain W residue 38 ILE Chi-restraints excluded: chain W residue 46 GLU Chi-restraints excluded: chain W residue 66 LEU Chi-restraints excluded: chain W residue 92 ILE Chi-restraints excluded: chain W residue 117 THR Chi-restraints excluded: chain W residue 120 THR Chi-restraints excluded: chain W residue 123 GLN Chi-restraints excluded: chain W residue 134 ASN Chi-restraints excluded: chain W residue 152 SER Chi-restraints excluded: chain X residue 20 SER Chi-restraints excluded: chain X residue 72 ILE Chi-restraints excluded: chain X residue 75 VAL Chi-restraints excluded: chain X residue 130 THR Chi-restraints excluded: chain Y residue 8 LEU Chi-restraints excluded: chain Y residue 53 VAL Chi-restraints excluded: chain Y residue 59 ILE Chi-restraints excluded: chain Y residue 86 THR Chi-restraints excluded: chain Y residue 90 ASP Chi-restraints excluded: chain Y residue 111 ILE Chi-restraints excluded: chain Z residue 75 VAL Chi-restraints excluded: chain Z residue 90 ASP Chi-restraints excluded: chain Z residue 115 VAL Chi-restraints excluded: chain Z residue 145 GLU Chi-restraints excluded: chain 0 residue 24 HIS Chi-restraints excluded: chain 0 residue 72 ILE Chi-restraints excluded: chain 0 residue 82 ILE Chi-restraints excluded: chain 0 residue 92 ILE Chi-restraints excluded: chain 0 residue 107 LEU Chi-restraints excluded: chain 0 residue 120 THR Chi-restraints excluded: chain 1 residue 11 GLU Chi-restraints excluded: chain 1 residue 50 LEU Chi-restraints excluded: chain 1 residue 115 VAL Chi-restraints excluded: chain 1 residue 117 THR Chi-restraints excluded: chain 1 residue 148 ASN Chi-restraints excluded: chain 2 residue 35 ILE Chi-restraints excluded: chain 2 residue 75 VAL Chi-restraints excluded: chain 2 residue 115 VAL Chi-restraints excluded: chain 2 residue 117 THR Chi-restraints excluded: chain 3 residue 11 GLU Chi-restraints excluded: chain 3 residue 103 LEU Chi-restraints excluded: chain 3 residue 115 VAL Chi-restraints excluded: chain 3 residue 117 THR Chi-restraints excluded: chain 4 residue 18 VAL Chi-restraints excluded: chain 4 residue 45 GLU Chi-restraints excluded: chain 4 residue 49 THR Chi-restraints excluded: chain 4 residue 53 VAL Chi-restraints excluded: chain 4 residue 66 LEU Chi-restraints excluded: chain 4 residue 78 ILE Chi-restraints excluded: chain 4 residue 86 THR Chi-restraints excluded: chain 4 residue 90 ASP Chi-restraints excluded: chain 4 residue 115 VAL Chi-restraints excluded: chain 5 residue 36 ASP Chi-restraints excluded: chain 5 residue 50 LEU Chi-restraints excluded: chain 5 residue 73 ASP Chi-restraints excluded: chain 5 residue 137 TRP Chi-restraints excluded: chain 6 residue 13 LEU Chi-restraints excluded: chain 6 residue 31 VAL Chi-restraints excluded: chain 6 residue 53 VAL Chi-restraints excluded: chain 6 residue 80 VAL Chi-restraints excluded: chain 6 residue 103 LEU Chi-restraints excluded: chain 6 residue 152 SER Chi-restraints excluded: chain 7 residue 3 ILE Chi-restraints excluded: chain 7 residue 17 ILE Chi-restraints excluded: chain 7 residue 20 SER Chi-restraints excluded: chain 7 residue 36 ASP Chi-restraints excluded: chain 7 residue 48 ILE Chi-restraints excluded: chain 8 residue 17 ILE Chi-restraints excluded: chain 8 residue 24 HIS Chi-restraints excluded: chain 8 residue 48 ILE Chi-restraints excluded: chain 8 residue 66 LEU Chi-restraints excluded: chain 8 residue 82 ILE Chi-restraints excluded: chain 8 residue 149 LEU Chi-restraints excluded: chain 9 residue 20 SER Chi-restraints excluded: chain 9 residue 59 ILE Chi-restraints excluded: chain 9 residue 72 ILE Chi-restraints excluded: chain 9 residue 75 VAL Chi-restraints excluded: chain 9 residue 115 VAL Chi-restraints excluded: chain 9 residue 130 THR Chi-restraints excluded: chain a residue 36 ASP Chi-restraints excluded: chain a residue 130 THR Chi-restraints excluded: chain b residue 30 LEU Chi-restraints excluded: chain b residue 35 ILE Chi-restraints excluded: chain b residue 56 SER Chi-restraints excluded: chain b residue 61 VAL Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 120 THR Chi-restraints excluded: chain b residue 130 THR Chi-restraints excluded: chain b residue 134 ASN Chi-restraints excluded: chain c residue 9 THR Chi-restraints excluded: chain c residue 46 GLU Chi-restraints excluded: chain c residue 59 ILE Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain c residue 115 VAL Chi-restraints excluded: chain c residue 135 LYS Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 72 ILE Chi-restraints excluded: chain d residue 92 ILE Chi-restraints excluded: chain d residue 120 THR Chi-restraints excluded: chain d residue 148 ASN Chi-restraints excluded: chain e residue 75 VAL Chi-restraints excluded: chain e residue 115 VAL Chi-restraints excluded: chain e residue 117 THR Chi-restraints excluded: chain f residue 13 LEU Chi-restraints excluded: chain f residue 20 SER Chi-restraints excluded: chain f residue 31 VAL Chi-restraints excluded: chain g residue 9 THR Chi-restraints excluded: chain g residue 115 VAL Chi-restraints excluded: chain g residue 135 LYS Chi-restraints excluded: chain h residue 2 GLU Chi-restraints excluded: chain h residue 24 HIS Chi-restraints excluded: chain h residue 95 GLU Chi-restraints excluded: chain h residue 130 THR Chi-restraints excluded: chain h residue 146 MET Chi-restraints excluded: chain i residue 66 LEU Chi-restraints excluded: chain i residue 146 MET Chi-restraints excluded: chain i residue 149 LEU Chi-restraints excluded: chain j residue 75 VAL Chi-restraints excluded: chain j residue 90 ASP Chi-restraints excluded: chain j residue 104 SER Chi-restraints excluded: chain j residue 111 ILE Chi-restraints excluded: chain j residue 116 ILE Chi-restraints excluded: chain k residue 24 HIS Chi-restraints excluded: chain k residue 57 TRP Chi-restraints excluded: chain k residue 95 GLU Chi-restraints excluded: chain k residue 121 LEU Chi-restraints excluded: chain k residue 123 GLN Chi-restraints excluded: chain k residue 130 THR Chi-restraints excluded: chain l residue 18 VAL Chi-restraints excluded: chain l residue 45 GLU Chi-restraints excluded: chain l residue 78 ILE Chi-restraints excluded: chain l residue 86 THR Chi-restraints excluded: chain l residue 90 ASP Chi-restraints excluded: chain l residue 115 VAL Chi-restraints excluded: chain m residue 36 ASP Chi-restraints excluded: chain m residue 73 ASP Chi-restraints excluded: chain n residue 11 GLU Chi-restraints excluded: chain n residue 50 LEU Chi-restraints excluded: chain n residue 80 VAL Chi-restraints excluded: chain n residue 115 VAL Chi-restraints excluded: chain n residue 148 ASN Chi-restraints excluded: chain o residue 24 HIS Chi-restraints excluded: chain o residue 47 ASP Chi-restraints excluded: chain o residue 59 ILE Chi-restraints excluded: chain o residue 61 VAL Chi-restraints excluded: chain o residue 115 VAL Chi-restraints excluded: chain o residue 134 ASN Chi-restraints excluded: chain p residue 30 LEU Chi-restraints excluded: chain p residue 48 ILE Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 61 VAL Chi-restraints excluded: chain p residue 65 GLU Chi-restraints excluded: chain p residue 120 THR Chi-restraints excluded: chain p residue 125 ILE Chi-restraints excluded: chain p residue 130 THR Chi-restraints excluded: chain p residue 134 ASN Chi-restraints excluded: chain q residue 24 HIS Chi-restraints excluded: chain q residue 72 ILE Chi-restraints excluded: chain q residue 92 ILE Chi-restraints excluded: chain q residue 107 LEU Chi-restraints excluded: chain q residue 120 THR Chi-restraints excluded: chain r residue 35 ILE Chi-restraints excluded: chain r residue 75 VAL Chi-restraints excluded: chain r residue 82 ILE Chi-restraints excluded: chain r residue 115 VAL Chi-restraints excluded: chain r residue 117 THR Chi-restraints excluded: chain r residue 138 GLU Chi-restraints excluded: chain s residue 24 HIS Chi-restraints excluded: chain s residue 47 ASP Chi-restraints excluded: chain s residue 59 ILE Chi-restraints excluded: chain s residue 61 VAL Chi-restraints excluded: chain s residue 115 VAL Chi-restraints excluded: chain s residue 134 ASN Chi-restraints excluded: chain t residue 61 VAL Chi-restraints excluded: chain t residue 90 ASP Chi-restraints excluded: chain t residue 115 VAL Chi-restraints excluded: chain t residue 145 GLU Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 9 THR Chi-restraints excluded: chain u residue 28 ASP Chi-restraints excluded: chain u residue 30 LEU Chi-restraints excluded: chain u residue 41 HIS Chi-restraints excluded: chain u residue 48 ILE Chi-restraints excluded: chain u residue 59 ILE Chi-restraints excluded: chain u residue 116 ILE Chi-restraints excluded: chain u residue 120 THR Chi-restraints excluded: chain u residue 152 SER Chi-restraints excluded: chain v residue 1 MET Chi-restraints excluded: chain v residue 3 ILE Chi-restraints excluded: chain v residue 20 SER Chi-restraints excluded: chain v residue 59 ILE Chi-restraints excluded: chain v residue 72 ILE Chi-restraints excluded: chain v residue 75 VAL Chi-restraints excluded: chain v residue 111 ILE Chi-restraints excluded: chain v residue 130 THR Chi-restraints excluded: chain w residue 36 ASP Chi-restraints excluded: chain w residue 130 THR Chi-restraints excluded: chain x residue 24 HIS Chi-restraints excluded: chain x residue 38 ILE Chi-restraints excluded: chain x residue 46 GLU Chi-restraints excluded: chain x residue 66 LEU Chi-restraints excluded: chain x residue 92 ILE Chi-restraints excluded: chain x residue 117 THR Chi-restraints excluded: chain x residue 120 THR Chi-restraints excluded: chain x residue 123 GLN Chi-restraints excluded: chain x residue 134 ASN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 839 optimal weight: 7.9990 chunk 98 optimal weight: 0.0040 chunk 496 optimal weight: 2.9990 chunk 635 optimal weight: 5.9990 chunk 492 optimal weight: 0.9990 chunk 733 optimal weight: 4.9990 chunk 486 optimal weight: 6.9990 chunk 867 optimal weight: 0.9980 chunk 542 optimal weight: 6.9990 chunk 528 optimal weight: 5.9990 chunk 400 optimal weight: 10.0000 overall best weight: 1.9998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 148 ASN E 148 ASN H 148 ASN K 148 ASN L 123 GLN L 148 ASN N 23 ASN Q 102 ASN ** Q 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 148 ASN V 123 GLN V 148 ASN ** Y 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 148 ASN 6 148 ASN 7 23 ASN 7 148 ASN b 123 GLN c 148 ASN d 148 ASN f 148 ASN ** g 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 24 HIS n 148 ASN ** o 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 148 ASN ** s 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 123 GLN u 148 ASN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8447 moved from start: 1.4731 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 71640 Z= 0.235 Angle : 0.611 10.424 96780 Z= 0.316 Chirality : 0.048 0.251 11220 Planarity : 0.004 0.046 12480 Dihedral : 4.558 27.661 9960 Min Nonbonded Distance : 2.144 Molprobity Statistics. All-atom Clashscore : 13.96 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.94 % Favored : 96.03 % Rotamer: Outliers : 5.22 % Allowed : 28.47 % Favored : 66.31 % 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: 0.29 (0.09), residues: 9120 helix: 0.69 (0.09), residues: 4320 sheet: -0.39 (0.13), residues: 1860 loop : 0.13 (0.12), residues: 2940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP s 137 HIS 0.011 0.001 HIS 3 24 PHE 0.033 0.002 PHE o 113 TYR 0.010 0.001 TYR 1 4 ARG 0.008 0.001 ARG i 44 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2409 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 376 poor density : 2033 time to evaluate : 6.140 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 18 VAL cc_start: 0.9386 (t) cc_final: 0.9141 (p) REVERT: A 20 SER cc_start: 0.9237 (OUTLIER) cc_final: 0.8862 (m) REVERT: A 37 CYS cc_start: 0.9457 (t) cc_final: 0.8980 (t) REVERT: A 44 ARG cc_start: 0.8429 (mtm-85) cc_final: 0.8082 (mtp85) REVERT: A 106 GLU cc_start: 0.8443 (tt0) cc_final: 0.7923 (tp30) REVERT: B 24 HIS cc_start: 0.8258 (t-170) cc_final: 0.7841 (t-90) REVERT: B 32 GLU cc_start: 0.8502 (tp30) cc_final: 0.7897 (mm-30) REVERT: C 58 GLU cc_start: 0.8544 (mm-30) cc_final: 0.8261 (mt-10) REVERT: C 70 GLU cc_start: 0.8702 (pm20) cc_final: 0.7511 (mt-10) REVERT: C 122 GLU cc_start: 0.8611 (tp30) cc_final: 0.7872 (tp30) REVERT: C 126 GLU cc_start: 0.8454 (mt-10) cc_final: 0.8149 (mt-10) REVERT: C 135 LYS cc_start: 0.9292 (OUTLIER) cc_final: 0.8735 (mmtt) REVERT: C 138 GLU cc_start: 0.8832 (tp30) cc_final: 0.8560 (mm-30) REVERT: C 148 ASN cc_start: 0.8830 (OUTLIER) cc_final: 0.7763 (m110) REVERT: D 57 TRP cc_start: 0.8993 (t-100) cc_final: 0.8613 (t-100) REVERT: D 58 GLU cc_start: 0.8759 (OUTLIER) cc_final: 0.7948 (mt-10) REVERT: D 104 SER cc_start: 0.9179 (m) cc_final: 0.8453 (p) REVERT: D 106 GLU cc_start: 0.9040 (tp30) cc_final: 0.8719 (tt0) REVERT: D 120 THR cc_start: 0.9229 (m) cc_final: 0.8850 (p) REVERT: E 72 ILE cc_start: 0.8595 (OUTLIER) cc_final: 0.8218 (mt) REVERT: F 24 HIS cc_start: 0.8999 (t-90) cc_final: 0.8733 (t-90) REVERT: F 73 ASP cc_start: 0.8577 (OUTLIER) cc_final: 0.8364 (m-30) REVERT: F 95 GLU cc_start: 0.8698 (mm-30) cc_final: 0.8406 (mm-30) REVERT: F 104 SER cc_start: 0.8526 (m) cc_final: 0.8092 (p) REVERT: F 106 GLU cc_start: 0.8677 (tt0) cc_final: 0.8018 (tp30) REVERT: F 145 GLU cc_start: 0.8070 (mm-30) cc_final: 0.7757 (tp30) REVERT: G 7 LYS cc_start: 0.9046 (mtpp) cc_final: 0.8675 (mmtt) REVERT: G 37 CYS cc_start: 0.8852 (t) cc_final: 0.8448 (t) REVERT: G 76 ILE cc_start: 0.9098 (tp) cc_final: 0.8762 (mt) REVERT: G 98 LYS cc_start: 0.8914 (ttmm) cc_final: 0.8605 (tppp) REVERT: G 102 ASN cc_start: 0.8230 (t0) cc_final: 0.7988 (m-40) REVERT: G 104 SER cc_start: 0.9356 (m) cc_final: 0.8882 (p) REVERT: G 126 GLU cc_start: 0.8945 (mt-10) cc_final: 0.8470 (mt-10) REVERT: G 148 ASN cc_start: 0.8528 (OUTLIER) cc_final: 0.7978 (m-40) REVERT: H 95 GLU cc_start: 0.7529 (mm-30) cc_final: 0.7135 (mm-30) REVERT: H 106 GLU cc_start: 0.8643 (tt0) cc_final: 0.8207 (tp30) REVERT: H 134 ASN cc_start: 0.9079 (m-40) cc_final: 0.8721 (m110) REVERT: I 32 GLU cc_start: 0.8681 (tp30) cc_final: 0.8290 (tm-30) REVERT: I 36 ASP cc_start: 0.8394 (OUTLIER) cc_final: 0.7261 (t0) REVERT: I 38 ILE cc_start: 0.8599 (mm) cc_final: 0.8397 (mm) REVERT: I 65 GLU cc_start: 0.8740 (mm-30) cc_final: 0.8532 (mm-30) REVERT: I 122 GLU cc_start: 0.8225 (tm-30) cc_final: 0.7719 (tm-30) REVERT: I 126 GLU cc_start: 0.7869 (mt-10) cc_final: 0.6839 (mt-10) REVERT: I 138 GLU cc_start: 0.8592 (mm-30) cc_final: 0.8356 (mm-30) REVERT: J 5 GLU cc_start: 0.9135 (pm20) cc_final: 0.8935 (pt0) REVERT: J 45 GLU cc_start: 0.7936 (pp20) cc_final: 0.7209 (tm-30) REVERT: J 126 GLU cc_start: 0.8349 (mt-10) cc_final: 0.8060 (mt-10) REVERT: K 36 ASP cc_start: 0.8311 (OUTLIER) cc_final: 0.8071 (t0) REVERT: K 37 CYS cc_start: 0.9247 (t) cc_final: 0.9020 (t) REVERT: K 146 MET cc_start: 0.8987 (mmm) cc_final: 0.8711 (tpp) REVERT: L 37 CYS cc_start: 0.9286 (t) cc_final: 0.8700 (t) REVERT: L 45 GLU cc_start: 0.8398 (pp20) cc_final: 0.8145 (tm-30) REVERT: L 97 SER cc_start: 0.9379 (m) cc_final: 0.8976 (p) REVERT: L 104 SER cc_start: 0.8805 (OUTLIER) cc_final: 0.8274 (p) REVERT: L 138 GLU cc_start: 0.8998 (tp30) cc_final: 0.8319 (tt0) REVERT: L 145 GLU cc_start: 0.9234 (tt0) cc_final: 0.9022 (tm-30) REVERT: L 150 PHE cc_start: 0.8371 (OUTLIER) cc_final: 0.7381 (t80) REVERT: M 7 LYS cc_start: 0.9132 (mtpp) cc_final: 0.8869 (mmmt) REVERT: M 37 CYS cc_start: 0.8868 (t) cc_final: 0.8438 (t) REVERT: M 76 ILE cc_start: 0.9137 (tp) cc_final: 0.8933 (mt) REVERT: M 98 LYS cc_start: 0.8961 (ttmm) cc_final: 0.8724 (tppp) REVERT: M 104 SER cc_start: 0.9453 (m) cc_final: 0.8891 (p) REVERT: M 126 GLU cc_start: 0.8962 (mt-10) cc_final: 0.8505 (mt-10) REVERT: M 135 LYS cc_start: 0.9241 (ttmm) cc_final: 0.8973 (tttt) REVERT: N 32 GLU cc_start: 0.9076 (tp30) cc_final: 0.8402 (mm-30) REVERT: O 5 GLU cc_start: 0.7382 (mt-10) cc_final: 0.7165 (mt-10) REVERT: O 32 GLU cc_start: 0.9029 (tp30) cc_final: 0.8319 (mm-30) REVERT: P 24 HIS cc_start: 0.8285 (t-170) cc_final: 0.7999 (t-170) REVERT: P 32 GLU cc_start: 0.8514 (tp30) cc_final: 0.8259 (tp30) REVERT: Q 1 MET cc_start: 0.6998 (OUTLIER) cc_final: 0.6494 (tmm) REVERT: Q 7 LYS cc_start: 0.9015 (mmpt) cc_final: 0.8814 (mmmt) REVERT: Q 106 GLU cc_start: 0.8588 (tt0) cc_final: 0.8144 (tp30) REVERT: R 7 LYS cc_start: 0.9217 (mptt) cc_final: 0.8960 (mtpt) REVERT: R 37 CYS cc_start: 0.9238 (t) cc_final: 0.8999 (t) REVERT: R 104 SER cc_start: 0.9041 (m) cc_final: 0.8578 (p) REVERT: R 138 GLU cc_start: 0.8725 (mm-30) cc_final: 0.8259 (mt-10) REVERT: R 146 MET cc_start: 0.9004 (mmm) cc_final: 0.8705 (tpp) REVERT: S 36 ASP cc_start: 0.8855 (t0) cc_final: 0.8143 (t0) REVERT: S 51 VAL cc_start: 0.9290 (t) cc_final: 0.8787 (m) REVERT: S 81 LEU cc_start: 0.8923 (mp) cc_final: 0.8570 (mt) REVERT: S 126 GLU cc_start: 0.9087 (tp30) cc_final: 0.8551 (tp30) REVERT: T 32 GLU cc_start: 0.8923 (mm-30) cc_final: 0.8603 (mm-30) REVERT: T 57 TRP cc_start: 0.8993 (OUTLIER) cc_final: 0.7865 (t-100) REVERT: T 95 GLU cc_start: 0.8509 (mm-30) cc_final: 0.8192 (mm-30) REVERT: T 123 GLN cc_start: 0.8320 (OUTLIER) cc_final: 0.7307 (mt0) REVERT: T 126 GLU cc_start: 0.8556 (mt-10) cc_final: 0.8131 (mt-10) REVERT: T 137 TRP cc_start: 0.8376 (t60) cc_final: 0.7925 (t60) REVERT: T 138 GLU cc_start: 0.8672 (tm-30) cc_final: 0.8362 (tt0) REVERT: T 145 GLU cc_start: 0.9042 (tm-30) cc_final: 0.8552 (tm-30) REVERT: U 1 MET cc_start: 0.9183 (ttp) cc_final: 0.8927 (ttp) REVERT: U 30 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8699 (tt) REVERT: U 134 ASN cc_start: 0.7522 (OUTLIER) cc_final: 0.7106 (p0) REVERT: V 15 PHE cc_start: 0.8895 (m-80) cc_final: 0.8685 (m-80) REVERT: V 37 CYS cc_start: 0.9359 (t) cc_final: 0.8893 (t) REVERT: V 104 SER cc_start: 0.8562 (OUTLIER) cc_final: 0.7957 (p) REVERT: V 138 GLU cc_start: 0.8973 (tp30) cc_final: 0.8291 (tt0) REVERT: V 145 GLU cc_start: 0.9067 (tt0) cc_final: 0.8816 (tm-30) REVERT: W 71 ASP cc_start: 0.8468 (p0) cc_final: 0.8246 (p0) REVERT: W 95 GLU cc_start: 0.8251 (mm-30) cc_final: 0.7969 (mm-30) REVERT: W 137 TRP cc_start: 0.8493 (t60) cc_final: 0.7968 (t60) REVERT: X 45 GLU cc_start: 0.8378 (tp30) cc_final: 0.7836 (tp30) REVERT: X 106 GLU cc_start: 0.9073 (tp30) cc_final: 0.8803 (tt0) REVERT: X 126 GLU cc_start: 0.8059 (OUTLIER) cc_final: 0.7807 (mt-10) REVERT: X 138 GLU cc_start: 0.8197 (tt0) cc_final: 0.7908 (tt0) REVERT: Y 95 GLU cc_start: 0.7536 (mm-30) cc_final: 0.7136 (mm-30) REVERT: Y 106 GLU cc_start: 0.8639 (tt0) cc_final: 0.8214 (tp30) REVERT: Z 36 ASP cc_start: 0.8842 (t0) cc_final: 0.8143 (t0) REVERT: Z 51 VAL cc_start: 0.9305 (t) cc_final: 0.8798 (m) REVERT: Z 81 LEU cc_start: 0.8916 (mp) cc_final: 0.8559 (mt) REVERT: Z 126 GLU cc_start: 0.9104 (tp30) cc_final: 0.8574 (tp30) REVERT: 0 32 GLU cc_start: 0.8803 (tp30) cc_final: 0.8239 (mm-30) REVERT: 0 72 ILE cc_start: 0.8767 (OUTLIER) cc_final: 0.8540 (mm) REVERT: 0 104 SER cc_start: 0.8717 (m) cc_final: 0.8047 (p) REVERT: 0 107 LEU cc_start: 0.8936 (OUTLIER) cc_final: 0.8648 (mm) REVERT: 1 32 GLU cc_start: 0.8762 (tp30) cc_final: 0.8102 (tp30) REVERT: 1 58 GLU cc_start: 0.8054 (mt-10) cc_final: 0.7684 (mt-10) REVERT: 1 98 LYS cc_start: 0.9261 (tppt) cc_final: 0.8992 (tppt) REVERT: 1 104 SER cc_start: 0.8752 (p) cc_final: 0.8470 (p) REVERT: 1 138 GLU cc_start: 0.8487 (tt0) cc_final: 0.8145 (tt0) REVERT: 1 145 GLU cc_start: 0.8720 (tm-30) cc_final: 0.8468 (tm-30) REVERT: 1 148 ASN cc_start: 0.8436 (OUTLIER) cc_final: 0.8002 (m110) REVERT: 2 36 ASP cc_start: 0.8076 (t70) cc_final: 0.7501 (t0) REVERT: 2 90 ASP cc_start: 0.8238 (m-30) cc_final: 0.7815 (t0) REVERT: 2 145 GLU cc_start: 0.8367 (tm-30) cc_final: 0.8055 (tm-30) REVERT: 2 146 MET cc_start: 0.9098 (tpp) cc_final: 0.8675 (mmm) REVERT: 3 32 GLU cc_start: 0.8771 (tp30) cc_final: 0.8106 (tp30) REVERT: 3 58 GLU cc_start: 0.8341 (mt-10) cc_final: 0.7941 (mt-10) REVERT: 3 104 SER cc_start: 0.9025 (p) cc_final: 0.8730 (p) REVERT: 3 106 GLU cc_start: 0.8895 (tp30) cc_final: 0.8398 (tt0) REVERT: 4 72 ILE cc_start: 0.8596 (OUTLIER) cc_final: 0.8188 (mt) REVERT: 5 24 HIS cc_start: 0.8982 (t-90) cc_final: 0.8717 (t-90) REVERT: 5 73 ASP cc_start: 0.8576 (OUTLIER) cc_final: 0.8356 (m-30) REVERT: 5 95 GLU cc_start: 0.8909 (mm-30) cc_final: 0.8625 (mm-30) REVERT: 5 104 SER cc_start: 0.8460 (m) cc_final: 0.8102 (p) REVERT: 5 106 GLU cc_start: 0.8685 (tt0) cc_final: 0.8029 (tp30) REVERT: 5 126 GLU cc_start: 0.8704 (mm-30) cc_final: 0.8483 (tp30) REVERT: 5 137 TRP cc_start: 0.8237 (OUTLIER) cc_final: 0.7002 (t60) REVERT: 6 37 CYS cc_start: 0.9446 (t) cc_final: 0.8876 (t) REVERT: 6 106 GLU cc_start: 0.8504 (tt0) cc_final: 0.7962 (tp30) REVERT: 7 11 GLU cc_start: 0.7956 (mm-30) cc_final: 0.7729 (tp30) REVERT: 7 21 ARG cc_start: 0.8776 (ttt180) cc_final: 0.8524 (mtt180) REVERT: 7 29 ARG cc_start: 0.8534 (mmp80) cc_final: 0.8206 (mmm160) REVERT: 7 37 CYS cc_start: 0.9258 (t) cc_final: 0.9046 (t) REVERT: 7 104 SER cc_start: 0.9048 (m) cc_final: 0.8550 (p) REVERT: 7 131 LYS cc_start: 0.8260 (OUTLIER) cc_final: 0.7991 (pttt) REVERT: 7 138 GLU cc_start: 0.8797 (tp30) cc_final: 0.8426 (mm-30) REVERT: 7 146 MET cc_start: 0.9108 (mmm) cc_final: 0.8687 (mmm) REVERT: 8 7 LYS cc_start: 0.9168 (mtpp) cc_final: 0.8804 (mmmt) REVERT: 8 37 CYS cc_start: 0.8871 (t) cc_final: 0.8459 (t) REVERT: 8 76 ILE cc_start: 0.9100 (tp) cc_final: 0.8783 (mt) REVERT: 8 98 LYS cc_start: 0.8984 (ttmm) cc_final: 0.8735 (tppp) REVERT: 8 104 SER cc_start: 0.9370 (m) cc_final: 0.8880 (p) REVERT: 8 126 GLU cc_start: 0.8952 (mt-10) cc_final: 0.8453 (mt-10) REVERT: 8 135 LYS cc_start: 0.9073 (ttmm) cc_final: 0.8740 (tttt) REVERT: 9 45 GLU cc_start: 0.8389 (tp30) cc_final: 0.7854 (tp30) REVERT: 9 58 GLU cc_start: 0.8635 (mp0) cc_final: 0.8338 (mt-10) REVERT: 9 106 GLU cc_start: 0.8953 (mm-30) cc_final: 0.8744 (tt0) REVERT: 9 126 GLU cc_start: 0.7993 (OUTLIER) cc_final: 0.7772 (mt-10) REVERT: a 32 GLU cc_start: 0.8566 (tm-30) cc_final: 0.8283 (tm-30) REVERT: a 36 ASP cc_start: 0.8463 (OUTLIER) cc_final: 0.7051 (t0) REVERT: a 65 GLU cc_start: 0.8783 (mm-30) cc_final: 0.8537 (mm-30) REVERT: a 126 GLU cc_start: 0.8144 (mt-10) cc_final: 0.7409 (mt-10) REVERT: a 154 ARG cc_start: 0.7243 (mmm-85) cc_final: 0.6653 (mtm-85) REVERT: b 30 LEU cc_start: 0.9009 (OUTLIER) cc_final: 0.8638 (tt) REVERT: b 98 LYS cc_start: 0.9122 (tppp) cc_final: 0.8829 (tppp) REVERT: b 134 ASN cc_start: 0.7437 (OUTLIER) cc_final: 0.7032 (p0) REVERT: c 70 GLU cc_start: 0.8653 (pm20) cc_final: 0.7461 (mt-10) REVERT: c 122 GLU cc_start: 0.8693 (tp30) cc_final: 0.7916 (tp30) REVERT: c 126 GLU cc_start: 0.8488 (mt-10) cc_final: 0.8169 (mt-10) REVERT: c 135 LYS cc_start: 0.9296 (OUTLIER) cc_final: 0.8756 (mmtt) REVERT: c 138 GLU cc_start: 0.8864 (tp30) cc_final: 0.8585 (mm-30) REVERT: c 148 ASN cc_start: 0.8924 (OUTLIER) cc_final: 0.7842 (m110) REVERT: d 32 GLU cc_start: 0.8810 (tp30) cc_final: 0.8258 (mm-30) REVERT: d 72 ILE cc_start: 0.8751 (OUTLIER) cc_final: 0.8492 (mm) REVERT: d 104 SER cc_start: 0.8943 (m) cc_final: 0.8454 (p) REVERT: d 107 LEU cc_start: 0.9101 (mm) cc_final: 0.8890 (mm) REVERT: d 150 PHE cc_start: 0.8803 (OUTLIER) cc_final: 0.7221 (t80) REVERT: e 4 TYR cc_start: 0.8808 (m-10) cc_final: 0.8606 (m-10) REVERT: e 36 ASP cc_start: 0.8005 (t70) cc_final: 0.7615 (t0) REVERT: e 90 ASP cc_start: 0.8254 (m-30) cc_final: 0.7832 (t0) REVERT: e 104 SER cc_start: 0.8729 (p) cc_final: 0.8528 (p) REVERT: e 146 MET cc_start: 0.9052 (tpp) cc_final: 0.8672 (mmm) REVERT: f 18 VAL cc_start: 0.9390 (t) cc_final: 0.9149 (p) REVERT: f 20 SER cc_start: 0.9317 (OUTLIER) cc_final: 0.8717 (m) REVERT: f 37 CYS cc_start: 0.9458 (t) cc_final: 0.8904 (t) REVERT: f 56 SER cc_start: 0.8795 (m) cc_final: 0.8071 (t) REVERT: f 106 GLU cc_start: 0.8491 (tt0) cc_final: 0.7979 (tp30) REVERT: f 126 GLU cc_start: 0.8657 (mm-30) cc_final: 0.8303 (tp30) REVERT: g 1 MET cc_start: 0.8845 (ttt) cc_final: 0.8642 (ttp) REVERT: g 58 GLU cc_start: 0.8396 (mm-30) cc_final: 0.7945 (mm-30) REVERT: g 70 GLU cc_start: 0.8648 (pm20) cc_final: 0.7481 (mt-10) REVERT: g 104 SER cc_start: 0.9234 (m) cc_final: 0.8581 (p) REVERT: g 122 GLU cc_start: 0.8663 (tp30) cc_final: 0.7887 (tp30) REVERT: g 126 GLU cc_start: 0.8474 (mt-10) cc_final: 0.8151 (mt-10) REVERT: g 135 LYS cc_start: 0.9291 (OUTLIER) cc_final: 0.8749 (mmtt) REVERT: g 138 GLU cc_start: 0.8830 (tp30) cc_final: 0.8548 (mm-30) REVERT: h 32 GLU cc_start: 0.8692 (tp30) cc_final: 0.8316 (mm-30) REVERT: h 57 TRP cc_start: 0.9059 (OUTLIER) cc_final: 0.8808 (t-100) REVERT: h 104 SER cc_start: 0.9101 (m) cc_final: 0.8541 (p) REVERT: h 106 GLU cc_start: 0.9030 (tp30) cc_final: 0.8738 (tt0) REVERT: h 107 LEU cc_start: 0.8756 (mt) cc_final: 0.8535 (mt) REVERT: h 120 THR cc_start: 0.9332 (m) cc_final: 0.9025 (p) REVERT: h 126 GLU cc_start: 0.8785 (mt-10) cc_final: 0.8497 (mt-10) REVERT: h 145 GLU cc_start: 0.8768 (tm-30) cc_final: 0.8469 (tm-30) REVERT: i 32 GLU cc_start: 0.9007 (tp30) cc_final: 0.8332 (mm-30) REVERT: j 24 HIS cc_start: 0.8288 (t-170) cc_final: 0.8011 (t-170) REVERT: j 32 GLU cc_start: 0.8518 (tp30) cc_final: 0.8243 (tp30) REVERT: k 32 GLU cc_start: 0.8676 (tp30) cc_final: 0.8322 (mm-30) REVERT: k 104 SER cc_start: 0.9141 (m) cc_final: 0.8449 (p) REVERT: k 107 LEU cc_start: 0.8759 (mt) cc_final: 0.8488 (mt) REVERT: k 120 THR cc_start: 0.9220 (m) cc_final: 0.8820 (p) REVERT: k 126 GLU cc_start: 0.8733 (mt-10) cc_final: 0.8444 (mt-10) REVERT: k 145 GLU cc_start: 0.8684 (tm-30) cc_final: 0.8169 (tm-30) REVERT: l 72 ILE cc_start: 0.8605 (OUTLIER) cc_final: 0.8226 (mt) REVERT: l 146 MET cc_start: 0.8433 (mmt) cc_final: 0.8186 (mmt) REVERT: m 32 GLU cc_start: 0.8908 (tp30) cc_final: 0.8458 (tm-30) REVERT: m 73 ASP cc_start: 0.8583 (OUTLIER) cc_final: 0.8356 (m-30) REVERT: m 104 SER cc_start: 0.8456 (m) cc_final: 0.8079 (p) REVERT: m 106 GLU cc_start: 0.8681 (tt0) cc_final: 0.8034 (tp30) REVERT: m 126 GLU cc_start: 0.8547 (mm-30) cc_final: 0.7891 (mm-30) REVERT: m 145 GLU cc_start: 0.8077 (mm-30) cc_final: 0.7693 (tp30) REVERT: n 32 GLU cc_start: 0.8852 (tp30) cc_final: 0.8072 (tp30) REVERT: n 126 GLU cc_start: 0.8144 (mt-10) cc_final: 0.7928 (mp0) REVERT: n 148 ASN cc_start: 0.8486 (OUTLIER) cc_final: 0.8087 (m110) REVERT: o 45 GLU cc_start: 0.7687 (pp20) cc_final: 0.7462 (tm-30) REVERT: p 98 LYS cc_start: 0.9210 (tppp) cc_final: 0.8890 (tppp) REVERT: p 126 GLU cc_start: 0.8552 (mt-10) cc_final: 0.8343 (mt-10) REVERT: p 134 ASN cc_start: 0.7476 (OUTLIER) cc_final: 0.7038 (p0) REVERT: p 137 TRP cc_start: 0.9048 (t60) cc_final: 0.8800 (t60) REVERT: q 32 GLU cc_start: 0.8804 (tp30) cc_final: 0.8250 (mm-30) REVERT: q 72 ILE cc_start: 0.8776 (OUTLIER) cc_final: 0.8515 (mm) REVERT: q 95 GLU cc_start: 0.9056 (mm-30) cc_final: 0.8689 (mm-30) REVERT: q 104 SER cc_start: 0.8742 (m) cc_final: 0.8277 (p) REVERT: q 107 LEU cc_start: 0.8998 (OUTLIER) cc_final: 0.8771 (mt) REVERT: q 126 GLU cc_start: 0.8449 (mt-10) cc_final: 0.8049 (mt-10) REVERT: r 32 GLU cc_start: 0.8674 (tp30) cc_final: 0.8449 (tm-30) REVERT: r 90 ASP cc_start: 0.8261 (m-30) cc_final: 0.7843 (t0) REVERT: r 104 SER cc_start: 0.9021 (p) cc_final: 0.8743 (p) REVERT: r 107 LEU cc_start: 0.8252 (mp) cc_final: 0.7938 (mp) REVERT: r 138 GLU cc_start: 0.8819 (OUTLIER) cc_final: 0.8475 (mm-30) REVERT: r 146 MET cc_start: 0.9539 (mmm) cc_final: 0.8981 (mmm) REVERT: s 5 GLU cc_start: 0.9140 (pm20) cc_final: 0.8923 (pt0) REVERT: s 45 GLU cc_start: 0.7659 (pp20) cc_final: 0.7069 (tm-30) REVERT: t 36 ASP cc_start: 0.8832 (t0) cc_final: 0.8157 (t0) REVERT: t 40 ARG cc_start: 0.9081 (ttp80) cc_final: 0.8864 (mtm180) REVERT: t 81 LEU cc_start: 0.8921 (mp) cc_final: 0.8542 (mt) REVERT: t 126 GLU cc_start: 0.9092 (tp30) cc_final: 0.8561 (tp30) REVERT: t 145 GLU cc_start: 0.8717 (OUTLIER) cc_final: 0.8458 (tp30) REVERT: u 15 PHE cc_start: 0.8500 (m-80) cc_final: 0.8274 (m-80) REVERT: u 37 CYS cc_start: 0.9375 (t) cc_final: 0.9111 (t) REVERT: u 104 SER cc_start: 0.8856 (OUTLIER) cc_final: 0.8198 (p) REVERT: u 138 GLU cc_start: 0.9042 (tp30) cc_final: 0.8328 (tt0) REVERT: u 145 GLU cc_start: 0.9206 (tt0) cc_final: 0.8897 (tm-30) REVERT: v 1 MET cc_start: 0.7400 (OUTLIER) cc_final: 0.6781 (mtm) REVERT: v 45 GLU cc_start: 0.8395 (tp30) cc_final: 0.7697 (tp30) REVERT: v 126 GLU cc_start: 0.8118 (OUTLIER) cc_final: 0.7894 (mt-10) REVERT: v 138 GLU cc_start: 0.8214 (tt0) cc_final: 0.7910 (tt0) REVERT: w 32 GLU cc_start: 0.8575 (tp30) cc_final: 0.8291 (tp30) REVERT: w 36 ASP cc_start: 0.8417 (OUTLIER) cc_final: 0.7214 (t0) REVERT: w 40 ARG cc_start: 0.8576 (ttp-170) cc_final: 0.8321 (mtm180) REVERT: w 65 GLU cc_start: 0.8776 (mm-30) cc_final: 0.8557 (mm-30) REVERT: x 14 ARG cc_start: 0.7931 (OUTLIER) cc_final: 0.7410 (ptp-170) REVERT: x 71 ASP cc_start: 0.8452 (p0) cc_final: 0.8200 (p0) REVERT: x 95 GLU cc_start: 0.8848 (mm-30) cc_final: 0.8622 (mm-30) REVERT: x 123 GLN cc_start: 0.8333 (OUTLIER) cc_final: 0.7306 (mt0) REVERT: x 126 GLU cc_start: 0.8546 (mt-10) cc_final: 0.8118 (mt-10) REVERT: x 137 TRP cc_start: 0.8514 (t60) cc_final: 0.8003 (t60) outliers start: 376 outliers final: 227 residues processed: 2220 average time/residue: 0.6386 time to fit residues: 2435.5566 Evaluate side-chains 2148 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 277 poor density : 1871 time to evaluate : 6.327 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 3 ILE Chi-restraints excluded: chain A residue 13 LEU Chi-restraints excluded: chain A residue 20 SER Chi-restraints excluded: chain A residue 56 SER Chi-restraints excluded: chain A residue 103 LEU Chi-restraints excluded: chain A residue 107 LEU Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 66 LEU Chi-restraints excluded: chain B residue 90 ASP Chi-restraints excluded: chain B residue 111 ILE Chi-restraints excluded: chain B residue 116 ILE Chi-restraints excluded: chain C residue 46 GLU Chi-restraints excluded: chain C residue 59 ILE Chi-restraints excluded: chain C residue 66 LEU Chi-restraints excluded: chain C residue 135 LYS Chi-restraints excluded: chain C residue 148 ASN Chi-restraints excluded: chain D residue 2 GLU Chi-restraints excluded: chain D residue 24 HIS Chi-restraints excluded: chain D residue 46 GLU Chi-restraints excluded: chain D residue 58 GLU Chi-restraints excluded: chain D residue 66 LEU Chi-restraints excluded: chain D residue 121 LEU Chi-restraints excluded: chain D residue 130 THR Chi-restraints excluded: chain E residue 18 VAL Chi-restraints excluded: chain E residue 72 ILE Chi-restraints excluded: chain E residue 78 ILE Chi-restraints excluded: chain E residue 90 ASP Chi-restraints excluded: chain E residue 123 GLN Chi-restraints excluded: chain F residue 36 ASP Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain G residue 17 ILE Chi-restraints excluded: chain G residue 18 VAL Chi-restraints excluded: chain G residue 24 HIS Chi-restraints excluded: chain G residue 48 ILE Chi-restraints excluded: chain G residue 66 LEU Chi-restraints excluded: chain G residue 148 ASN Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 90 ASP Chi-restraints excluded: chain H residue 111 ILE Chi-restraints excluded: chain I residue 36 ASP Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain J residue 24 HIS Chi-restraints excluded: chain J residue 47 ASP Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 115 VAL Chi-restraints excluded: chain J residue 134 ASN Chi-restraints excluded: chain K residue 3 ILE Chi-restraints excluded: chain K residue 17 ILE Chi-restraints excluded: chain K residue 36 ASP Chi-restraints excluded: chain K residue 81 LEU Chi-restraints excluded: chain L residue 3 ILE Chi-restraints excluded: chain L residue 48 ILE Chi-restraints excluded: chain L residue 94 SER Chi-restraints excluded: chain L residue 104 SER Chi-restraints excluded: chain L residue 148 ASN Chi-restraints excluded: chain L residue 150 PHE Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain M residue 18 VAL Chi-restraints excluded: chain M residue 24 HIS Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 66 LEU Chi-restraints excluded: chain N residue 49 THR Chi-restraints excluded: chain N residue 56 SER Chi-restraints excluded: chain N residue 111 ILE Chi-restraints excluded: chain N residue 121 LEU Chi-restraints excluded: chain N residue 146 MET Chi-restraints excluded: chain O residue 49 THR Chi-restraints excluded: chain O residue 111 ILE Chi-restraints excluded: chain O residue 146 MET Chi-restraints excluded: chain P residue 66 LEU Chi-restraints excluded: chain P residue 76 ILE Chi-restraints excluded: chain P residue 86 THR Chi-restraints excluded: chain P residue 90 ASP Chi-restraints excluded: chain P residue 111 ILE Chi-restraints excluded: chain P residue 116 ILE Chi-restraints excluded: chain Q residue 1 MET Chi-restraints excluded: chain Q residue 59 ILE Chi-restraints excluded: chain Q residue 86 THR Chi-restraints excluded: chain Q residue 90 ASP Chi-restraints excluded: chain Q residue 111 ILE Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 17 ILE Chi-restraints excluded: chain R residue 81 LEU Chi-restraints excluded: chain S residue 90 ASP Chi-restraints excluded: chain S residue 115 VAL Chi-restraints excluded: chain T residue 24 HIS Chi-restraints excluded: chain T residue 38 ILE Chi-restraints excluded: chain T residue 46 GLU Chi-restraints excluded: chain T residue 56 SER Chi-restraints excluded: chain T residue 57 TRP Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 120 THR Chi-restraints excluded: chain T residue 123 GLN Chi-restraints excluded: chain T residue 134 ASN Chi-restraints excluded: chain U residue 30 LEU Chi-restraints excluded: chain U residue 49 THR Chi-restraints excluded: chain U residue 56 SER Chi-restraints excluded: chain U residue 61 VAL Chi-restraints excluded: chain U residue 120 THR Chi-restraints excluded: chain U residue 130 THR Chi-restraints excluded: chain U residue 134 ASN Chi-restraints excluded: chain U residue 138 GLU Chi-restraints excluded: chain V residue 3 ILE Chi-restraints excluded: chain V residue 48 ILE Chi-restraints excluded: chain V residue 56 SER Chi-restraints excluded: chain V residue 59 ILE Chi-restraints excluded: chain V residue 104 SER Chi-restraints excluded: chain V residue 148 ASN Chi-restraints excluded: chain W residue 24 HIS Chi-restraints excluded: chain W residue 46 GLU Chi-restraints excluded: chain W residue 66 LEU Chi-restraints excluded: chain W residue 92 ILE Chi-restraints excluded: chain W residue 120 THR Chi-restraints excluded: chain W residue 123 GLN Chi-restraints excluded: chain W residue 134 ASN Chi-restraints excluded: chain X residue 49 THR Chi-restraints excluded: chain X residue 59 ILE Chi-restraints excluded: chain X residue 72 ILE Chi-restraints excluded: chain X residue 75 VAL Chi-restraints excluded: chain X residue 115 VAL Chi-restraints excluded: chain X residue 120 THR Chi-restraints excluded: chain X residue 126 GLU Chi-restraints excluded: chain Y residue 8 LEU Chi-restraints excluded: chain Y residue 90 ASP Chi-restraints excluded: chain Y residue 111 ILE Chi-restraints excluded: chain Z residue 90 ASP Chi-restraints excluded: chain Z residue 115 VAL Chi-restraints excluded: chain 0 residue 24 HIS Chi-restraints excluded: chain 0 residue 72 ILE Chi-restraints excluded: chain 0 residue 92 ILE Chi-restraints excluded: chain 0 residue 107 LEU Chi-restraints excluded: chain 0 residue 116 ILE Chi-restraints excluded: chain 0 residue 119 ASP Chi-restraints excluded: chain 0 residue 120 THR Chi-restraints excluded: chain 1 residue 117 THR Chi-restraints excluded: chain 1 residue 119 ASP Chi-restraints excluded: chain 1 residue 148 ASN Chi-restraints excluded: chain 2 residue 31 VAL Chi-restraints excluded: chain 3 residue 103 LEU Chi-restraints excluded: chain 3 residue 115 VAL Chi-restraints excluded: chain 3 residue 117 THR Chi-restraints excluded: chain 3 residue 119 ASP Chi-restraints excluded: chain 4 residue 18 VAL Chi-restraints excluded: chain 4 residue 49 THR Chi-restraints excluded: chain 4 residue 53 VAL Chi-restraints excluded: chain 4 residue 72 ILE Chi-restraints excluded: chain 4 residue 78 ILE Chi-restraints excluded: chain 4 residue 90 ASP Chi-restraints excluded: chain 4 residue 123 GLN Chi-restraints excluded: chain 5 residue 36 ASP Chi-restraints excluded: chain 5 residue 50 LEU Chi-restraints excluded: chain 5 residue 73 ASP Chi-restraints excluded: chain 5 residue 137 TRP Chi-restraints excluded: chain 6 residue 13 LEU Chi-restraints excluded: chain 6 residue 90 ASP Chi-restraints excluded: chain 7 residue 3 ILE Chi-restraints excluded: chain 7 residue 17 ILE Chi-restraints excluded: chain 7 residue 81 LEU Chi-restraints excluded: chain 7 residue 131 LYS Chi-restraints excluded: chain 8 residue 17 ILE Chi-restraints excluded: chain 8 residue 18 VAL Chi-restraints excluded: chain 8 residue 24 HIS Chi-restraints excluded: chain 8 residue 48 ILE Chi-restraints excluded: chain 8 residue 66 LEU Chi-restraints excluded: chain 9 residue 49 THR Chi-restraints excluded: chain 9 residue 59 ILE Chi-restraints excluded: chain 9 residue 72 ILE Chi-restraints excluded: chain 9 residue 75 VAL Chi-restraints excluded: chain 9 residue 115 VAL Chi-restraints excluded: chain 9 residue 126 GLU Chi-restraints excluded: chain a residue 36 ASP Chi-restraints excluded: chain a residue 130 THR Chi-restraints excluded: chain b residue 30 LEU Chi-restraints excluded: chain b residue 35 ILE Chi-restraints excluded: chain b residue 56 SER Chi-restraints excluded: chain b residue 61 VAL Chi-restraints excluded: chain b residue 111 ILE Chi-restraints excluded: chain b residue 120 THR Chi-restraints excluded: chain b residue 130 THR Chi-restraints excluded: chain b residue 134 ASN Chi-restraints excluded: chain c residue 59 ILE Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain c residue 135 LYS Chi-restraints excluded: chain c residue 148 ASN Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 72 ILE Chi-restraints excluded: chain d residue 92 ILE Chi-restraints excluded: chain d residue 116 ILE Chi-restraints excluded: chain d residue 119 ASP Chi-restraints excluded: chain d residue 120 THR Chi-restraints excluded: chain d residue 123 GLN Chi-restraints excluded: chain d residue 150 PHE Chi-restraints excluded: chain e residue 115 VAL Chi-restraints excluded: chain f residue 13 LEU Chi-restraints excluded: chain f residue 20 SER Chi-restraints excluded: chain f residue 152 SER Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 135 LYS Chi-restraints excluded: chain h residue 2 GLU Chi-restraints excluded: chain h residue 24 HIS Chi-restraints excluded: chain h residue 57 TRP Chi-restraints excluded: chain h residue 95 GLU Chi-restraints excluded: chain h residue 130 THR Chi-restraints excluded: chain h residue 146 MET Chi-restraints excluded: chain i residue 56 SER Chi-restraints excluded: chain i residue 66 LEU Chi-restraints excluded: chain i residue 146 MET Chi-restraints excluded: chain j residue 66 LEU Chi-restraints excluded: chain j residue 90 ASP Chi-restraints excluded: chain j residue 111 ILE Chi-restraints excluded: chain j residue 116 ILE Chi-restraints excluded: chain k residue 2 GLU Chi-restraints excluded: chain k residue 24 HIS Chi-restraints excluded: chain k residue 130 THR Chi-restraints excluded: chain l residue 18 VAL Chi-restraints excluded: chain l residue 72 ILE Chi-restraints excluded: chain l residue 78 ILE Chi-restraints excluded: chain l residue 90 ASP Chi-restraints excluded: chain l residue 123 GLN Chi-restraints excluded: chain m residue 36 ASP Chi-restraints excluded: chain m residue 73 ASP Chi-restraints excluded: chain n residue 115 VAL Chi-restraints excluded: chain n residue 119 ASP Chi-restraints excluded: chain n residue 148 ASN Chi-restraints excluded: chain o residue 24 HIS Chi-restraints excluded: chain o residue 47 ASP Chi-restraints excluded: chain o residue 59 ILE Chi-restraints excluded: chain o residue 61 VAL Chi-restraints excluded: chain o residue 113 PHE Chi-restraints excluded: chain o residue 115 VAL Chi-restraints excluded: chain o residue 134 ASN Chi-restraints excluded: chain p residue 48 ILE Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 61 VAL Chi-restraints excluded: chain p residue 120 THR Chi-restraints excluded: chain p residue 130 THR Chi-restraints excluded: chain p residue 134 ASN Chi-restraints excluded: chain q residue 24 HIS Chi-restraints excluded: chain q residue 72 ILE Chi-restraints excluded: chain q residue 107 LEU Chi-restraints excluded: chain q residue 120 THR Chi-restraints excluded: chain r residue 31 VAL Chi-restraints excluded: chain r residue 138 GLU Chi-restraints excluded: chain r residue 148 ASN Chi-restraints excluded: chain s residue 24 HIS Chi-restraints excluded: chain s residue 47 ASP Chi-restraints excluded: chain s residue 59 ILE Chi-restraints excluded: chain s residue 61 VAL Chi-restraints excluded: chain s residue 115 VAL Chi-restraints excluded: chain s residue 134 ASN Chi-restraints excluded: chain t residue 90 ASP Chi-restraints excluded: chain t residue 115 VAL Chi-restraints excluded: chain t residue 145 GLU Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 41 HIS Chi-restraints excluded: chain u residue 48 ILE Chi-restraints excluded: chain u residue 56 SER Chi-restraints excluded: chain u residue 59 ILE Chi-restraints excluded: chain u residue 104 SER Chi-restraints excluded: chain u residue 148 ASN Chi-restraints excluded: chain u residue 152 SER Chi-restraints excluded: chain v residue 1 MET Chi-restraints excluded: chain v residue 49 THR Chi-restraints excluded: chain v residue 59 ILE Chi-restraints excluded: chain v residue 72 ILE Chi-restraints excluded: chain v residue 75 VAL Chi-restraints excluded: chain v residue 126 GLU Chi-restraints excluded: chain w residue 36 ASP Chi-restraints excluded: chain w residue 130 THR Chi-restraints excluded: chain x residue 14 ARG Chi-restraints excluded: chain x residue 24 HIS Chi-restraints excluded: chain x residue 46 GLU Chi-restraints excluded: chain x residue 66 LEU Chi-restraints excluded: chain x residue 92 ILE Chi-restraints excluded: chain x residue 120 THR Chi-restraints excluded: chain x residue 123 GLN Chi-restraints excluded: chain x residue 134 ASN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 536 optimal weight: 4.9990 chunk 346 optimal weight: 8.9990 chunk 518 optimal weight: 0.5980 chunk 261 optimal weight: 6.9990 chunk 170 optimal weight: 0.7980 chunk 168 optimal weight: 10.0000 chunk 551 optimal weight: 9.9990 chunk 590 optimal weight: 10.0000 chunk 428 optimal weight: 2.9990 chunk 80 optimal weight: 2.9990 chunk 681 optimal weight: 10.0000 overall best weight: 2.4786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 102 ASN C 148 ASN K 23 ASN L 148 ASN ** Q 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 23 ASN U 41 HIS V 148 ASN ** Y 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 148 ASN c 148 ASN f 148 ASN ** g 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 148 ASN n 24 HIS u 41 HIS u 148 ASN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8480 moved from start: 1.5014 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 71640 Z= 0.253 Angle : 0.623 10.649 96780 Z= 0.321 Chirality : 0.048 0.237 11220 Planarity : 0.004 0.045 12480 Dihedral : 4.464 27.015 9960 Min Nonbonded Distance : 2.138 Molprobity Statistics. All-atom Clashscore : 13.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.01 % Favored : 95.99 % Rotamer: Outliers : 5.36 % Allowed : 29.14 % Favored : 65.50 % 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: 0.40 (0.09), residues: 9120 helix: 0.80 (0.09), residues: 4320 sheet: -0.37 (0.13), residues: 1860 loop : 0.19 (0.12), residues: 2940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP k 57 HIS 0.011 0.001 HIS 1 24 PHE 0.035 0.002 PHE o 113 TYR 0.011 0.001 TYR n 4 ARG 0.010 0.001 ARG v 21 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2354 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 386 poor density : 1968 time to evaluate : 6.249 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 18 VAL cc_start: 0.9391 (t) cc_final: 0.9151 (p) REVERT: A 36 ASP cc_start: 0.8737 (t0) cc_final: 0.8460 (t0) REVERT: A 37 CYS cc_start: 0.9460 (t) cc_final: 0.8894 (t) REVERT: A 44 ARG cc_start: 0.8444 (mtm-85) cc_final: 0.8077 (mtp85) REVERT: A 106 GLU cc_start: 0.8489 (tt0) cc_final: 0.7987 (tp30) REVERT: B 24 HIS cc_start: 0.8447 (t-170) cc_final: 0.8018 (t-90) REVERT: B 32 GLU cc_start: 0.8685 (tp30) cc_final: 0.8090 (mm-30) REVERT: C 70 GLU cc_start: 0.8626 (pm20) cc_final: 0.7518 (mt-10) REVERT: C 104 SER cc_start: 0.9351 (m) cc_final: 0.8426 (p) REVERT: C 122 GLU cc_start: 0.8641 (tp30) cc_final: 0.7870 (tp30) REVERT: C 126 GLU cc_start: 0.8705 (mt-10) cc_final: 0.8259 (mt-10) REVERT: C 135 LYS cc_start: 0.9298 (OUTLIER) cc_final: 0.8772 (mmtt) REVERT: C 138 GLU cc_start: 0.8830 (OUTLIER) cc_final: 0.8609 (mm-30) REVERT: C 148 ASN cc_start: 0.9056 (OUTLIER) cc_final: 0.8017 (m110) REVERT: D 58 GLU cc_start: 0.8809 (mm-30) cc_final: 0.8196 (mm-30) REVERT: D 73 ASP cc_start: 0.8177 (m-30) cc_final: 0.7578 (m-30) REVERT: D 104 SER cc_start: 0.9188 (m) cc_final: 0.8611 (p) REVERT: D 106 GLU cc_start: 0.9087 (tp30) cc_final: 0.8688 (tt0) REVERT: D 107 LEU cc_start: 0.8698 (mt) cc_final: 0.8401 (mt) REVERT: D 120 THR cc_start: 0.9258 (m) cc_final: 0.9025 (p) REVERT: D 126 GLU cc_start: 0.8484 (mt-10) cc_final: 0.8199 (mt-10) REVERT: D 146 MET cc_start: 0.8255 (mtp) cc_final: 0.7497 (mtp) REVERT: E 32 GLU cc_start: 0.8316 (tp30) cc_final: 0.7816 (mm-30) REVERT: E 72 ILE cc_start: 0.8582 (OUTLIER) cc_final: 0.8004 (mm) REVERT: F 24 HIS cc_start: 0.8938 (t-90) cc_final: 0.8723 (t-90) REVERT: F 73 ASP cc_start: 0.8672 (OUTLIER) cc_final: 0.8326 (m-30) REVERT: F 95 GLU cc_start: 0.8688 (mm-30) cc_final: 0.8395 (mm-30) REVERT: F 104 SER cc_start: 0.8747 (m) cc_final: 0.8335 (p) REVERT: F 106 GLU cc_start: 0.8743 (tt0) cc_final: 0.8085 (tp30) REVERT: F 145 GLU cc_start: 0.8082 (mm-30) cc_final: 0.7823 (mm-30) REVERT: G 7 LYS cc_start: 0.9065 (mtpp) cc_final: 0.8844 (mmtt) REVERT: G 37 CYS cc_start: 0.8967 (t) cc_final: 0.8534 (t) REVERT: G 44 ARG cc_start: 0.8347 (ttp-110) cc_final: 0.8029 (ttp-110) REVERT: G 76 ILE cc_start: 0.9083 (tp) cc_final: 0.8793 (mt) REVERT: G 102 ASN cc_start: 0.8334 (t0) cc_final: 0.8087 (t0) REVERT: G 104 SER cc_start: 0.9451 (OUTLIER) cc_final: 0.8708 (p) REVERT: G 146 MET cc_start: 0.7984 (tpp) cc_final: 0.7444 (tpp) REVERT: H 71 ASP cc_start: 0.8435 (OUTLIER) cc_final: 0.8090 (p0) REVERT: H 106 GLU cc_start: 0.8805 (tt0) cc_final: 0.8367 (tp30) REVERT: I 32 GLU cc_start: 0.8714 (tp30) cc_final: 0.8315 (tm-30) REVERT: I 36 ASP cc_start: 0.8374 (OUTLIER) cc_final: 0.7337 (t0) REVERT: I 122 GLU cc_start: 0.8257 (tm-30) cc_final: 0.7758 (tm-30) REVERT: I 126 GLU cc_start: 0.8016 (mt-10) cc_final: 0.6868 (mt-10) REVERT: I 138 GLU cc_start: 0.8869 (mm-30) cc_final: 0.8639 (mm-30) REVERT: J 45 GLU cc_start: 0.7686 (pp20) cc_final: 0.7074 (tm-30) REVERT: J 126 GLU cc_start: 0.8359 (mt-10) cc_final: 0.8034 (mt-10) REVERT: K 36 ASP cc_start: 0.8324 (OUTLIER) cc_final: 0.8062 (t0) REVERT: K 37 CYS cc_start: 0.9241 (t) cc_final: 0.9032 (t) REVERT: K 146 MET cc_start: 0.9054 (mmm) cc_final: 0.8785 (tpp) REVERT: L 58 GLU cc_start: 0.8764 (mp0) cc_final: 0.8111 (mt-10) REVERT: L 97 SER cc_start: 0.9460 (m) cc_final: 0.8887 (p) REVERT: L 104 SER cc_start: 0.8927 (OUTLIER) cc_final: 0.8173 (p) REVERT: L 138 GLU cc_start: 0.8979 (tp30) cc_final: 0.8310 (tt0) REVERT: L 150 PHE cc_start: 0.8441 (OUTLIER) cc_final: 0.7414 (t80) REVERT: M 7 LYS cc_start: 0.9104 (mtpp) cc_final: 0.8773 (mmtt) REVERT: M 37 CYS cc_start: 0.8965 (t) cc_final: 0.8516 (t) REVERT: M 44 ARG cc_start: 0.8147 (ttp-110) cc_final: 0.7888 (ttp-110) REVERT: M 76 ILE cc_start: 0.9198 (tp) cc_final: 0.8992 (mt) REVERT: M 98 LYS cc_start: 0.8914 (ttmm) cc_final: 0.8699 (tppp) REVERT: M 104 SER cc_start: 0.9509 (m) cc_final: 0.8726 (p) REVERT: M 126 GLU cc_start: 0.8958 (mt-10) cc_final: 0.8734 (mt-10) REVERT: M 135 LYS cc_start: 0.9236 (ttmm) cc_final: 0.8967 (tttt) REVERT: N 32 GLU cc_start: 0.8966 (tp30) cc_final: 0.8525 (mm-30) REVERT: O 32 GLU cc_start: 0.8905 (tp30) cc_final: 0.8313 (mm-30) REVERT: P 24 HIS cc_start: 0.8346 (t-170) cc_final: 0.7905 (t-90) REVERT: P 32 GLU cc_start: 0.8705 (tp30) cc_final: 0.8185 (mm-30) REVERT: P 46 GLU cc_start: 0.8528 (mp0) cc_final: 0.8225 (mp0) REVERT: Q 1 MET cc_start: 0.7277 (OUTLIER) cc_final: 0.6429 (ttp) REVERT: Q 71 ASP cc_start: 0.8451 (OUTLIER) cc_final: 0.8102 (p0) REVERT: Q 106 GLU cc_start: 0.8708 (tt0) cc_final: 0.8272 (tp30) REVERT: Q 126 GLU cc_start: 0.8597 (mm-30) cc_final: 0.8332 (mm-30) REVERT: R 36 ASP cc_start: 0.8310 (OUTLIER) cc_final: 0.8043 (t0) REVERT: R 37 CYS cc_start: 0.9239 (t) cc_final: 0.9030 (t) REVERT: R 104 SER cc_start: 0.9034 (m) cc_final: 0.8547 (p) REVERT: R 146 MET cc_start: 0.9072 (mmm) cc_final: 0.8776 (tpp) REVERT: S 36 ASP cc_start: 0.8843 (t0) cc_final: 0.8110 (t0) REVERT: S 51 VAL cc_start: 0.9322 (t) cc_final: 0.8904 (m) REVERT: S 81 LEU cc_start: 0.8919 (mp) cc_final: 0.8594 (mt) REVERT: S 126 GLU cc_start: 0.9084 (tp30) cc_final: 0.8564 (tp30) REVERT: S 146 MET cc_start: 0.9234 (mmm) cc_final: 0.8591 (mmm) REVERT: T 14 ARG cc_start: 0.8061 (OUTLIER) cc_final: 0.7278 (ptp-170) REVERT: T 57 TRP cc_start: 0.8992 (OUTLIER) cc_final: 0.8318 (t-100) REVERT: T 71 ASP cc_start: 0.8279 (p0) cc_final: 0.8071 (p0) REVERT: T 95 GLU cc_start: 0.8416 (mm-30) cc_final: 0.8078 (mm-30) REVERT: T 123 GLN cc_start: 0.8348 (OUTLIER) cc_final: 0.7342 (mt0) REVERT: T 126 GLU cc_start: 0.8552 (mt-10) cc_final: 0.8111 (mt-10) REVERT: T 137 TRP cc_start: 0.8358 (t60) cc_final: 0.7899 (t60) REVERT: T 138 GLU cc_start: 0.8625 (tm-30) cc_final: 0.8355 (tt0) REVERT: U 1 MET cc_start: 0.9182 (ttp) cc_final: 0.8919 (ttp) REVERT: U 30 LEU cc_start: 0.9087 (OUTLIER) cc_final: 0.8663 (tt) REVERT: U 134 ASN cc_start: 0.7273 (OUTLIER) cc_final: 0.6850 (p0) REVERT: V 15 PHE cc_start: 0.9035 (m-80) cc_final: 0.8806 (m-80) REVERT: V 37 CYS cc_start: 0.9358 (t) cc_final: 0.8935 (t) REVERT: V 104 SER cc_start: 0.8697 (OUTLIER) cc_final: 0.8066 (p) REVERT: V 138 GLU cc_start: 0.8951 (tp30) cc_final: 0.8274 (tt0) REVERT: V 150 PHE cc_start: 0.8471 (OUTLIER) cc_final: 0.7295 (t80) REVERT: W 14 ARG cc_start: 0.7896 (OUTLIER) cc_final: 0.7025 (ptp-170) REVERT: W 71 ASP cc_start: 0.8466 (p0) cc_final: 0.8180 (p0) REVERT: W 137 TRP cc_start: 0.8507 (t60) cc_final: 0.7944 (t60) REVERT: X 45 GLU cc_start: 0.8362 (tp30) cc_final: 0.7831 (tp30) REVERT: X 106 GLU cc_start: 0.9093 (tp30) cc_final: 0.8830 (tt0) REVERT: X 126 GLU cc_start: 0.8152 (OUTLIER) cc_final: 0.7902 (mt-10) REVERT: X 148 ASN cc_start: 0.8721 (m-40) cc_final: 0.8266 (m110) REVERT: Y 71 ASP cc_start: 0.8458 (OUTLIER) cc_final: 0.8094 (p0) REVERT: Y 106 GLU cc_start: 0.8788 (tt0) cc_final: 0.8375 (tp30) REVERT: Y 126 GLU cc_start: 0.8593 (mm-30) cc_final: 0.8241 (mm-30) REVERT: Z 36 ASP cc_start: 0.8825 (t0) cc_final: 0.8118 (t0) REVERT: Z 51 VAL cc_start: 0.9331 (t) cc_final: 0.8941 (m) REVERT: Z 81 LEU cc_start: 0.8912 (mp) cc_final: 0.8589 (mt) REVERT: Z 126 GLU cc_start: 0.9121 (tp30) cc_final: 0.8654 (tp30) REVERT: Z 146 MET cc_start: 0.9294 (mmm) cc_final: 0.8636 (mmm) REVERT: 0 32 GLU cc_start: 0.8799 (tp30) cc_final: 0.8328 (mm-30) REVERT: 0 72 ILE cc_start: 0.8757 (OUTLIER) cc_final: 0.8520 (mm) REVERT: 0 104 SER cc_start: 0.8843 (m) cc_final: 0.8380 (p) REVERT: 0 107 LEU cc_start: 0.8927 (OUTLIER) cc_final: 0.8621 (mm) REVERT: 1 32 GLU cc_start: 0.8816 (tp30) cc_final: 0.7995 (tp30) REVERT: 1 58 GLU cc_start: 0.7918 (mt-10) cc_final: 0.7442 (mt-10) REVERT: 1 98 LYS cc_start: 0.9357 (tppt) cc_final: 0.9032 (tppt) REVERT: 1 104 SER cc_start: 0.8801 (p) cc_final: 0.8556 (p) REVERT: 1 121 LEU cc_start: 0.9128 (tp) cc_final: 0.8895 (tp) REVERT: 1 138 GLU cc_start: 0.8498 (tt0) cc_final: 0.8146 (tt0) REVERT: 1 145 GLU cc_start: 0.8686 (tm-30) cc_final: 0.8375 (tm-30) REVERT: 2 90 ASP cc_start: 0.8213 (m-30) cc_final: 0.7812 (t0) REVERT: 2 98 LYS cc_start: 0.9067 (tppt) cc_final: 0.8688 (tppp) REVERT: 2 146 MET cc_start: 0.9026 (tpp) cc_final: 0.8761 (mmm) REVERT: 3 2 GLU cc_start: 0.8302 (mp0) cc_final: 0.8070 (mp0) REVERT: 3 32 GLU cc_start: 0.8824 (tp30) cc_final: 0.7973 (tp30) REVERT: 3 58 GLU cc_start: 0.8325 (mt-10) cc_final: 0.7951 (mt-10) REVERT: 3 106 GLU cc_start: 0.8884 (tp30) cc_final: 0.8378 (tt0) REVERT: 3 138 GLU cc_start: 0.8545 (tt0) cc_final: 0.8224 (tt0) REVERT: 3 145 GLU cc_start: 0.9030 (tm-30) cc_final: 0.8650 (tm-30) REVERT: 4 72 ILE cc_start: 0.8570 (OUTLIER) cc_final: 0.7925 (mm) REVERT: 4 126 GLU cc_start: 0.7669 (mt-10) cc_final: 0.7378 (mt-10) REVERT: 5 24 HIS cc_start: 0.8837 (t-90) cc_final: 0.8627 (t-90) REVERT: 5 73 ASP cc_start: 0.8673 (OUTLIER) cc_final: 0.8431 (m-30) REVERT: 5 95 GLU cc_start: 0.8881 (mm-30) cc_final: 0.8552 (mm-30) REVERT: 5 104 SER cc_start: 0.8620 (m) cc_final: 0.8264 (p) REVERT: 5 106 GLU cc_start: 0.8758 (tt0) cc_final: 0.8122 (tp30) REVERT: 5 126 GLU cc_start: 0.8726 (mm-30) cc_final: 0.8391 (mm-30) REVERT: 5 137 TRP cc_start: 0.8528 (OUTLIER) cc_final: 0.7279 (t60) REVERT: 6 36 ASP cc_start: 0.8886 (t0) cc_final: 0.8480 (t0) REVERT: 6 37 CYS cc_start: 0.9438 (t) cc_final: 0.8795 (t) REVERT: 6 106 GLU cc_start: 0.8508 (tt0) cc_final: 0.7985 (tp30) REVERT: 7 11 GLU cc_start: 0.7941 (mm-30) cc_final: 0.7645 (tp30) REVERT: 7 21 ARG cc_start: 0.8796 (ttt180) cc_final: 0.8594 (mtt180) REVERT: 7 29 ARG cc_start: 0.8579 (mmp80) cc_final: 0.8257 (mmm160) REVERT: 7 37 CYS cc_start: 0.9236 (t) cc_final: 0.9020 (t) REVERT: 7 104 SER cc_start: 0.9070 (m) cc_final: 0.8596 (p) REVERT: 7 131 LYS cc_start: 0.8268 (OUTLIER) cc_final: 0.8027 (pttt) REVERT: 7 138 GLU cc_start: 0.8827 (tp30) cc_final: 0.8387 (mm-30) REVERT: 7 146 MET cc_start: 0.9210 (mmm) cc_final: 0.8878 (mmm) REVERT: 8 7 LYS cc_start: 0.9131 (mtpp) cc_final: 0.8766 (mmmt) REVERT: 8 37 CYS cc_start: 0.8873 (t) cc_final: 0.8424 (t) REVERT: 8 76 ILE cc_start: 0.9111 (tp) cc_final: 0.8803 (mt) REVERT: 8 98 LYS cc_start: 0.8913 (ttmm) cc_final: 0.8657 (tppp) REVERT: 8 104 SER cc_start: 0.9465 (m) cc_final: 0.8731 (p) REVERT: 8 126 GLU cc_start: 0.8956 (mt-10) cc_final: 0.8465 (mt-10) REVERT: 8 135 LYS cc_start: 0.9063 (ttmm) cc_final: 0.8741 (tttt) REVERT: 8 146 MET cc_start: 0.8451 (ttp) cc_final: 0.7921 (ttp) REVERT: 9 45 GLU cc_start: 0.8330 (tp30) cc_final: 0.7775 (tp30) REVERT: 9 98 LYS cc_start: 0.9492 (tppp) cc_final: 0.9085 (tppp) REVERT: 9 106 GLU cc_start: 0.9073 (mm-30) cc_final: 0.8824 (tt0) REVERT: 9 126 GLU cc_start: 0.8101 (OUTLIER) cc_final: 0.7882 (mt-10) REVERT: a 36 ASP cc_start: 0.8259 (t70) cc_final: 0.7307 (t0) REVERT: b 30 LEU cc_start: 0.9073 (OUTLIER) cc_final: 0.8546 (tt) REVERT: b 98 LYS cc_start: 0.9168 (tppp) cc_final: 0.8909 (tppp) REVERT: b 134 ASN cc_start: 0.7258 (OUTLIER) cc_final: 0.6821 (p0) REVERT: c 15 PHE cc_start: 0.8760 (m-80) cc_final: 0.8241 (m-80) REVERT: c 58 GLU cc_start: 0.9175 (mm-30) cc_final: 0.8636 (mm-30) REVERT: c 70 GLU cc_start: 0.8638 (pm20) cc_final: 0.7518 (mt-10) REVERT: c 122 GLU cc_start: 0.8698 (tp30) cc_final: 0.7946 (tp30) REVERT: c 126 GLU cc_start: 0.8720 (mt-10) cc_final: 0.8305 (mt-10) REVERT: c 135 LYS cc_start: 0.9305 (OUTLIER) cc_final: 0.8796 (mmtt) REVERT: c 138 GLU cc_start: 0.8857 (OUTLIER) cc_final: 0.8616 (mm-30) REVERT: c 148 ASN cc_start: 0.9098 (OUTLIER) cc_final: 0.8075 (m110) REVERT: d 32 GLU cc_start: 0.8822 (tp30) cc_final: 0.8254 (mm-30) REVERT: d 72 ILE cc_start: 0.8724 (OUTLIER) cc_final: 0.8499 (mm) REVERT: d 104 SER cc_start: 0.8978 (m) cc_final: 0.8507 (p) REVERT: d 148 ASN cc_start: 0.9287 (t0) cc_final: 0.9042 (m-40) REVERT: e 4 TYR cc_start: 0.8874 (m-10) cc_final: 0.8662 (m-10) REVERT: e 36 ASP cc_start: 0.8032 (t70) cc_final: 0.7607 (t0) REVERT: e 90 ASP cc_start: 0.8203 (m-30) cc_final: 0.7843 (t0) REVERT: e 98 LYS cc_start: 0.9194 (tppp) cc_final: 0.8739 (tppp) REVERT: e 146 MET cc_start: 0.9034 (tpp) cc_final: 0.8771 (mmm) REVERT: f 18 VAL cc_start: 0.9415 (t) cc_final: 0.9147 (p) REVERT: f 20 SER cc_start: 0.9315 (p) cc_final: 0.8743 (m) REVERT: f 36 ASP cc_start: 0.8894 (t0) cc_final: 0.8474 (t0) REVERT: f 37 CYS cc_start: 0.9478 (t) cc_final: 0.8919 (t) REVERT: f 57 TRP cc_start: 0.7436 (t-100) cc_final: 0.6160 (t-100) REVERT: f 106 GLU cc_start: 0.8471 (tt0) cc_final: 0.7990 (tp30) REVERT: f 126 GLU cc_start: 0.8684 (mm-30) cc_final: 0.8390 (tp30) REVERT: g 1 MET cc_start: 0.8956 (ttt) cc_final: 0.8698 (ttp) REVERT: g 15 PHE cc_start: 0.8739 (m-80) cc_final: 0.8186 (m-80) REVERT: g 70 GLU cc_start: 0.8716 (pm20) cc_final: 0.7611 (mt-10) REVERT: g 104 SER cc_start: 0.9303 (m) cc_final: 0.8337 (p) REVERT: g 122 GLU cc_start: 0.8685 (tp30) cc_final: 0.7971 (tp30) REVERT: g 126 GLU cc_start: 0.8701 (mt-10) cc_final: 0.8276 (mt-10) REVERT: g 135 LYS cc_start: 0.9294 (OUTLIER) cc_final: 0.8764 (mmtt) REVERT: g 138 GLU cc_start: 0.8820 (tp30) cc_final: 0.8591 (mm-30) REVERT: h 32 GLU cc_start: 0.8642 (tp30) cc_final: 0.8349 (mm-30) REVERT: h 57 TRP cc_start: 0.9045 (OUTLIER) cc_final: 0.8713 (t-100) REVERT: h 104 SER cc_start: 0.9142 (m) cc_final: 0.8657 (p) REVERT: h 106 GLU cc_start: 0.9004 (tp30) cc_final: 0.8698 (tt0) REVERT: h 107 LEU cc_start: 0.8791 (mt) cc_final: 0.8479 (mt) REVERT: h 120 THR cc_start: 0.9414 (m) cc_final: 0.9079 (p) REVERT: h 126 GLU cc_start: 0.8773 (mt-10) cc_final: 0.8516 (mt-10) REVERT: h 145 GLU cc_start: 0.8816 (tm-30) cc_final: 0.8350 (tm-30) REVERT: i 32 GLU cc_start: 0.8987 (tp30) cc_final: 0.8508 (mm-30) REVERT: i 46 GLU cc_start: 0.8367 (pm20) cc_final: 0.8001 (pm20) REVERT: j 24 HIS cc_start: 0.8344 (t-170) cc_final: 0.7908 (t-90) REVERT: j 32 GLU cc_start: 0.8702 (tp30) cc_final: 0.8173 (mm-30) REVERT: j 45 GLU cc_start: 0.7399 (tp30) cc_final: 0.7174 (tp30) REVERT: k 32 GLU cc_start: 0.8619 (tp30) cc_final: 0.8350 (mm-30) REVERT: k 56 SER cc_start: 0.8600 (p) cc_final: 0.8336 (t) REVERT: k 58 GLU cc_start: 0.8792 (mm-30) cc_final: 0.8199 (mm-30) REVERT: k 104 SER cc_start: 0.9106 (m) cc_final: 0.8455 (p) REVERT: k 106 GLU cc_start: 0.9142 (tp30) cc_final: 0.8781 (tt0) REVERT: k 107 LEU cc_start: 0.8819 (mt) cc_final: 0.8501 (mt) REVERT: k 120 THR cc_start: 0.9261 (m) cc_final: 0.8875 (p) REVERT: k 126 GLU cc_start: 0.8778 (mt-10) cc_final: 0.8511 (mt-10) REVERT: l 32 GLU cc_start: 0.8378 (tp30) cc_final: 0.7827 (mm-30) REVERT: l 72 ILE cc_start: 0.8582 (OUTLIER) cc_final: 0.8018 (mm) REVERT: m 73 ASP cc_start: 0.8635 (OUTLIER) cc_final: 0.8423 (m-30) REVERT: m 95 GLU cc_start: 0.8939 (mm-30) cc_final: 0.8556 (mm-30) REVERT: m 104 SER cc_start: 0.8617 (m) cc_final: 0.8253 (p) REVERT: m 106 GLU cc_start: 0.8729 (tt0) cc_final: 0.8100 (tp30) REVERT: m 126 GLU cc_start: 0.8614 (mm-30) cc_final: 0.7977 (mm-30) REVERT: m 145 GLU cc_start: 0.8035 (mm-30) cc_final: 0.7641 (tp30) REVERT: n 32 GLU cc_start: 0.8908 (tp30) cc_final: 0.8031 (tp30) REVERT: o 45 GLU cc_start: 0.7764 (pp20) cc_final: 0.7542 (tm-30) REVERT: o 146 MET cc_start: 0.9455 (mmm) cc_final: 0.9108 (mmm) REVERT: p 30 LEU cc_start: 0.9055 (OUTLIER) cc_final: 0.8723 (tt) REVERT: p 126 GLU cc_start: 0.8524 (mt-10) cc_final: 0.8227 (mt-10) REVERT: p 134 ASN cc_start: 0.7329 (OUTLIER) cc_final: 0.6920 (p0) REVERT: p 137 TRP cc_start: 0.9044 (t60) cc_final: 0.8792 (t60) REVERT: q 32 GLU cc_start: 0.8769 (tp30) cc_final: 0.8137 (mm-30) REVERT: q 72 ILE cc_start: 0.8747 (OUTLIER) cc_final: 0.8494 (mm) REVERT: q 95 GLU cc_start: 0.9041 (mm-30) cc_final: 0.8782 (mm-30) REVERT: q 104 SER cc_start: 0.8795 (m) cc_final: 0.8361 (p) REVERT: q 107 LEU cc_start: 0.9004 (OUTLIER) cc_final: 0.8793 (mt) REVERT: q 126 GLU cc_start: 0.8438 (mt-10) cc_final: 0.7965 (mt-10) REVERT: r 32 GLU cc_start: 0.8775 (tp30) cc_final: 0.8529 (tm-30) REVERT: r 90 ASP cc_start: 0.8251 (m-30) cc_final: 0.7866 (t0) REVERT: r 104 SER cc_start: 0.9027 (p) cc_final: 0.8821 (p) REVERT: r 107 LEU cc_start: 0.8316 (mp) cc_final: 0.7999 (mp) REVERT: r 138 GLU cc_start: 0.8862 (OUTLIER) cc_final: 0.8538 (mm-30) REVERT: r 146 MET cc_start: 0.9544 (mmm) cc_final: 0.9005 (mmm) REVERT: s 45 GLU cc_start: 0.7754 (pp20) cc_final: 0.7510 (tm-30) REVERT: t 36 ASP cc_start: 0.8801 (t0) cc_final: 0.8100 (t0) REVERT: t 81 LEU cc_start: 0.8912 (mp) cc_final: 0.8577 (mt) REVERT: t 126 GLU cc_start: 0.9104 (tp30) cc_final: 0.8639 (tp30) REVERT: t 145 GLU cc_start: 0.8698 (OUTLIER) cc_final: 0.8496 (tp30) REVERT: u 15 PHE cc_start: 0.8541 (m-80) cc_final: 0.8324 (m-80) REVERT: u 104 SER cc_start: 0.8967 (OUTLIER) cc_final: 0.8269 (p) REVERT: u 138 GLU cc_start: 0.9027 (tp30) cc_final: 0.8340 (tt0) REVERT: u 145 GLU cc_start: 0.9244 (tt0) cc_final: 0.8933 (tm-30) REVERT: v 1 MET cc_start: 0.7357 (OUTLIER) cc_final: 0.6738 (mtm) REVERT: v 45 GLU cc_start: 0.8347 (tp30) cc_final: 0.7790 (tp30) REVERT: v 126 GLU cc_start: 0.8205 (OUTLIER) cc_final: 0.7992 (mt-10) REVERT: w 32 GLU cc_start: 0.8636 (tp30) cc_final: 0.8202 (tm-30) REVERT: w 36 ASP cc_start: 0.8471 (OUTLIER) cc_final: 0.7316 (t0) REVERT: x 57 TRP cc_start: 0.9086 (OUTLIER) cc_final: 0.7818 (t-100) REVERT: x 71 ASP cc_start: 0.8457 (p0) cc_final: 0.8227 (p0) REVERT: x 95 GLU cc_start: 0.8851 (mm-30) cc_final: 0.8388 (mm-30) REVERT: x 123 GLN cc_start: 0.8352 (OUTLIER) cc_final: 0.7338 (mt0) REVERT: x 126 GLU cc_start: 0.8538 (mt-10) cc_final: 0.8094 (mt-10) REVERT: x 137 TRP cc_start: 0.8505 (t60) cc_final: 0.7945 (t60) outliers start: 386 outliers final: 261 residues processed: 2187 average time/residue: 0.6405 time to fit residues: 2405.9127 Evaluate side-chains 2154 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 314 poor density : 1840 time to evaluate : 6.123 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 3 ILE Chi-restraints excluded: chain A residue 13 LEU Chi-restraints excluded: chain A residue 56 SER Chi-restraints excluded: chain A residue 103 LEU Chi-restraints excluded: chain A residue 107 LEU Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 66 LEU Chi-restraints excluded: chain B residue 86 THR Chi-restraints excluded: chain B residue 90 ASP Chi-restraints excluded: chain B residue 111 ILE Chi-restraints excluded: chain B residue 116 ILE Chi-restraints excluded: chain C residue 46 GLU Chi-restraints excluded: chain C residue 59 ILE Chi-restraints excluded: chain C residue 66 LEU Chi-restraints excluded: chain C residue 115 VAL Chi-restraints excluded: chain C residue 135 LYS Chi-restraints excluded: chain C residue 138 GLU Chi-restraints excluded: chain C residue 148 ASN Chi-restraints excluded: chain D residue 2 GLU Chi-restraints excluded: chain D residue 24 HIS Chi-restraints excluded: chain D residue 46 GLU Chi-restraints excluded: chain D residue 66 LEU Chi-restraints excluded: chain D residue 121 LEU Chi-restraints excluded: chain D residue 130 THR Chi-restraints excluded: chain E residue 18 VAL Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 72 ILE Chi-restraints excluded: chain E residue 86 THR Chi-restraints excluded: chain E residue 123 GLN Chi-restraints excluded: chain F residue 36 ASP Chi-restraints excluded: chain F residue 50 LEU Chi-restraints excluded: chain F residue 51 VAL Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain G residue 17 ILE Chi-restraints excluded: chain G residue 18 VAL Chi-restraints excluded: chain G residue 24 HIS Chi-restraints excluded: chain G residue 48 ILE Chi-restraints excluded: chain G residue 66 LEU Chi-restraints excluded: chain G residue 104 SER Chi-restraints excluded: chain G residue 105 LEU Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain H residue 8 LEU Chi-restraints excluded: chain H residue 71 ASP Chi-restraints excluded: chain H residue 86 THR Chi-restraints excluded: chain H residue 90 ASP Chi-restraints excluded: chain H residue 111 ILE Chi-restraints excluded: chain I residue 36 ASP Chi-restraints excluded: chain I residue 120 THR Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain J residue 24 HIS Chi-restraints excluded: chain J residue 47 ASP Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 115 VAL Chi-restraints excluded: chain J residue 134 ASN Chi-restraints excluded: chain K residue 3 ILE Chi-restraints excluded: chain K residue 17 ILE Chi-restraints excluded: chain K residue 27 VAL Chi-restraints excluded: chain K residue 36 ASP Chi-restraints excluded: chain K residue 149 LEU Chi-restraints excluded: chain L residue 3 ILE Chi-restraints excluded: chain L residue 48 ILE Chi-restraints excluded: chain L residue 94 SER Chi-restraints excluded: chain L residue 104 SER Chi-restraints excluded: chain L residue 148 ASN Chi-restraints excluded: chain L residue 150 PHE Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain M residue 18 VAL Chi-restraints excluded: chain M residue 66 LEU Chi-restraints excluded: chain M residue 95 GLU Chi-restraints excluded: chain M residue 105 LEU Chi-restraints excluded: chain M residue 149 LEU Chi-restraints excluded: chain N residue 49 THR Chi-restraints excluded: chain N residue 56 SER Chi-restraints excluded: chain N residue 76 ILE Chi-restraints excluded: chain N residue 111 ILE Chi-restraints excluded: chain N residue 121 LEU Chi-restraints excluded: chain N residue 146 MET Chi-restraints excluded: chain O residue 49 THR Chi-restraints excluded: chain O residue 76 ILE Chi-restraints excluded: chain O residue 111 ILE Chi-restraints excluded: chain O residue 121 LEU Chi-restraints excluded: chain O residue 146 MET Chi-restraints excluded: chain P residue 86 THR Chi-restraints excluded: chain P residue 90 ASP Chi-restraints excluded: chain P residue 111 ILE Chi-restraints excluded: chain P residue 116 ILE Chi-restraints excluded: chain Q residue 1 MET Chi-restraints excluded: chain Q residue 8 LEU Chi-restraints excluded: chain Q residue 53 VAL Chi-restraints excluded: chain Q residue 59 ILE Chi-restraints excluded: chain Q residue 71 ASP Chi-restraints excluded: chain Q residue 86 THR Chi-restraints excluded: chain Q residue 90 ASP Chi-restraints excluded: chain Q residue 111 ILE Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 17 ILE Chi-restraints excluded: chain R residue 27 VAL Chi-restraints excluded: chain R residue 36 ASP Chi-restraints excluded: chain R residue 149 LEU Chi-restraints excluded: chain S residue 115 VAL Chi-restraints excluded: chain T residue 14 ARG Chi-restraints excluded: chain T residue 24 HIS Chi-restraints excluded: chain T residue 38 ILE Chi-restraints excluded: chain T residue 46 GLU Chi-restraints excluded: chain T residue 57 TRP Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 120 THR Chi-restraints excluded: chain T residue 123 GLN Chi-restraints excluded: chain T residue 134 ASN Chi-restraints excluded: chain T residue 148 ASN Chi-restraints excluded: chain U residue 30 LEU Chi-restraints excluded: chain U residue 49 THR Chi-restraints excluded: chain U residue 56 SER Chi-restraints excluded: chain U residue 61 VAL Chi-restraints excluded: chain U residue 111 ILE Chi-restraints excluded: chain U residue 120 THR Chi-restraints excluded: chain U residue 130 THR Chi-restraints excluded: chain U residue 134 ASN Chi-restraints excluded: chain U residue 138 GLU Chi-restraints excluded: chain V residue 3 ILE Chi-restraints excluded: chain V residue 48 ILE Chi-restraints excluded: chain V residue 56 SER Chi-restraints excluded: chain V residue 59 ILE Chi-restraints excluded: chain V residue 104 SER Chi-restraints excluded: chain V residue 148 ASN Chi-restraints excluded: chain V residue 150 PHE Chi-restraints excluded: chain W residue 14 ARG Chi-restraints excluded: chain W residue 24 HIS Chi-restraints excluded: chain W residue 46 GLU Chi-restraints excluded: chain W residue 66 LEU Chi-restraints excluded: chain W residue 92 ILE Chi-restraints excluded: chain W residue 120 THR Chi-restraints excluded: chain W residue 123 GLN Chi-restraints excluded: chain W residue 134 ASN Chi-restraints excluded: chain X residue 20 SER Chi-restraints excluded: chain X residue 49 THR Chi-restraints excluded: chain X residue 59 ILE Chi-restraints excluded: chain X residue 72 ILE Chi-restraints excluded: chain X residue 75 VAL Chi-restraints excluded: chain X residue 115 VAL Chi-restraints excluded: chain X residue 120 THR Chi-restraints excluded: chain X residue 126 GLU Chi-restraints excluded: chain Y residue 8 LEU Chi-restraints excluded: chain Y residue 71 ASP Chi-restraints excluded: chain Y residue 86 THR Chi-restraints excluded: chain Y residue 90 ASP Chi-restraints excluded: chain Y residue 111 ILE Chi-restraints excluded: chain Z residue 90 ASP Chi-restraints excluded: chain Z residue 115 VAL Chi-restraints excluded: chain 0 residue 72 ILE Chi-restraints excluded: chain 0 residue 92 ILE Chi-restraints excluded: chain 0 residue 107 LEU Chi-restraints excluded: chain 0 residue 120 THR Chi-restraints excluded: chain 1 residue 73 ASP Chi-restraints excluded: chain 1 residue 103 LEU Chi-restraints excluded: chain 1 residue 115 VAL Chi-restraints excluded: chain 1 residue 117 THR Chi-restraints excluded: chain 2 residue 31 VAL Chi-restraints excluded: chain 2 residue 75 VAL Chi-restraints excluded: chain 3 residue 73 ASP Chi-restraints excluded: chain 3 residue 103 LEU Chi-restraints excluded: chain 3 residue 115 VAL Chi-restraints excluded: chain 3 residue 117 THR Chi-restraints excluded: chain 4 residue 18 VAL Chi-restraints excluded: chain 4 residue 49 THR Chi-restraints excluded: chain 4 residue 53 VAL Chi-restraints excluded: chain 4 residue 72 ILE Chi-restraints excluded: chain 4 residue 86 THR Chi-restraints excluded: chain 4 residue 111 ILE Chi-restraints excluded: chain 4 residue 123 GLN Chi-restraints excluded: chain 5 residue 36 ASP Chi-restraints excluded: chain 5 residue 50 LEU Chi-restraints excluded: chain 5 residue 61 VAL Chi-restraints excluded: chain 5 residue 73 ASP Chi-restraints excluded: chain 5 residue 137 TRP Chi-restraints excluded: chain 6 residue 13 LEU Chi-restraints excluded: chain 6 residue 18 VAL Chi-restraints excluded: chain 6 residue 31 VAL Chi-restraints excluded: chain 7 residue 3 ILE Chi-restraints excluded: chain 7 residue 17 ILE Chi-restraints excluded: chain 7 residue 131 LYS Chi-restraints excluded: chain 8 residue 17 ILE Chi-restraints excluded: chain 8 residue 18 VAL Chi-restraints excluded: chain 8 residue 24 HIS Chi-restraints excluded: chain 8 residue 48 ILE Chi-restraints excluded: chain 8 residue 66 LEU Chi-restraints excluded: chain 8 residue 95 GLU Chi-restraints excluded: chain 8 residue 105 LEU Chi-restraints excluded: chain 8 residue 149 LEU Chi-restraints excluded: chain 9 residue 20 SER Chi-restraints excluded: chain 9 residue 49 THR Chi-restraints excluded: chain 9 residue 59 ILE Chi-restraints excluded: chain 9 residue 72 ILE Chi-restraints excluded: chain 9 residue 75 VAL Chi-restraints excluded: chain 9 residue 115 VAL Chi-restraints excluded: chain 9 residue 126 GLU Chi-restraints excluded: chain a residue 130 THR Chi-restraints excluded: chain b residue 30 LEU Chi-restraints excluded: chain b residue 56 SER Chi-restraints excluded: chain b residue 61 VAL Chi-restraints excluded: chain b residue 111 ILE Chi-restraints excluded: chain b residue 120 THR Chi-restraints excluded: chain b residue 130 THR Chi-restraints excluded: chain b residue 134 ASN Chi-restraints excluded: chain b residue 138 GLU Chi-restraints excluded: chain c residue 59 ILE Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain c residue 115 VAL Chi-restraints excluded: chain c residue 135 LYS Chi-restraints excluded: chain c residue 138 GLU Chi-restraints excluded: chain c residue 148 ASN Chi-restraints excluded: chain c residue 149 LEU Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 66 LEU Chi-restraints excluded: chain d residue 72 ILE Chi-restraints excluded: chain d residue 92 ILE Chi-restraints excluded: chain d residue 115 VAL Chi-restraints excluded: chain d residue 120 THR Chi-restraints excluded: chain d residue 123 GLN Chi-restraints excluded: chain d residue 150 PHE Chi-restraints excluded: chain e residue 71 ASP Chi-restraints excluded: chain e residue 75 VAL Chi-restraints excluded: chain e residue 115 VAL Chi-restraints excluded: chain f residue 13 LEU Chi-restraints excluded: chain f residue 31 VAL Chi-restraints excluded: chain f residue 152 SER Chi-restraints excluded: chain g residue 56 SER Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 115 VAL Chi-restraints excluded: chain g residue 135 LYS Chi-restraints excluded: chain h residue 2 GLU Chi-restraints excluded: chain h residue 24 HIS Chi-restraints excluded: chain h residue 46 GLU Chi-restraints excluded: chain h residue 57 TRP Chi-restraints excluded: chain h residue 66 LEU Chi-restraints excluded: chain h residue 95 GLU Chi-restraints excluded: chain h residue 130 THR Chi-restraints excluded: chain h residue 146 MET Chi-restraints excluded: chain i residue 24 HIS Chi-restraints excluded: chain i residue 56 SER Chi-restraints excluded: chain i residue 146 MET Chi-restraints excluded: chain j residue 90 ASP Chi-restraints excluded: chain j residue 111 ILE Chi-restraints excluded: chain j residue 116 ILE Chi-restraints excluded: chain k residue 2 GLU Chi-restraints excluded: chain k residue 24 HIS Chi-restraints excluded: chain k residue 46 GLU Chi-restraints excluded: chain k residue 66 LEU Chi-restraints excluded: chain k residue 121 LEU Chi-restraints excluded: chain k residue 130 THR Chi-restraints excluded: chain l residue 18 VAL Chi-restraints excluded: chain l residue 53 VAL Chi-restraints excluded: chain l residue 72 ILE Chi-restraints excluded: chain l residue 86 THR Chi-restraints excluded: chain l residue 123 GLN Chi-restraints excluded: chain m residue 36 ASP Chi-restraints excluded: chain m residue 73 ASP Chi-restraints excluded: chain n residue 103 LEU Chi-restraints excluded: chain n residue 115 VAL Chi-restraints excluded: chain o residue 24 HIS Chi-restraints excluded: chain o residue 47 ASP Chi-restraints excluded: chain o residue 59 ILE Chi-restraints excluded: chain o residue 113 PHE Chi-restraints excluded: chain o residue 115 VAL Chi-restraints excluded: chain o residue 134 ASN Chi-restraints excluded: chain p residue 30 LEU Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 61 VAL Chi-restraints excluded: chain p residue 120 THR Chi-restraints excluded: chain p residue 130 THR Chi-restraints excluded: chain p residue 134 ASN Chi-restraints excluded: chain p residue 138 GLU Chi-restraints excluded: chain q residue 24 HIS Chi-restraints excluded: chain q residue 72 ILE Chi-restraints excluded: chain q residue 92 ILE Chi-restraints excluded: chain q residue 107 LEU Chi-restraints excluded: chain q residue 120 THR Chi-restraints excluded: chain r residue 31 VAL Chi-restraints excluded: chain r residue 138 GLU Chi-restraints excluded: chain r residue 148 ASN Chi-restraints excluded: chain s residue 24 HIS Chi-restraints excluded: chain s residue 47 ASP Chi-restraints excluded: chain s residue 59 ILE Chi-restraints excluded: chain s residue 61 VAL Chi-restraints excluded: chain s residue 115 VAL Chi-restraints excluded: chain s residue 134 ASN Chi-restraints excluded: chain t residue 90 ASP Chi-restraints excluded: chain t residue 115 VAL Chi-restraints excluded: chain t residue 145 GLU Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 41 HIS Chi-restraints excluded: chain u residue 48 ILE Chi-restraints excluded: chain u residue 56 SER Chi-restraints excluded: chain u residue 59 ILE Chi-restraints excluded: chain u residue 104 SER Chi-restraints excluded: chain u residue 148 ASN Chi-restraints excluded: chain u residue 152 SER Chi-restraints excluded: chain v residue 1 MET Chi-restraints excluded: chain v residue 20 SER Chi-restraints excluded: chain v residue 49 THR Chi-restraints excluded: chain v residue 72 ILE Chi-restraints excluded: chain v residue 75 VAL Chi-restraints excluded: chain v residue 126 GLU Chi-restraints excluded: chain w residue 36 ASP Chi-restraints excluded: chain w residue 120 THR Chi-restraints excluded: chain w residue 130 THR Chi-restraints excluded: chain x residue 24 HIS Chi-restraints excluded: chain x residue 46 GLU Chi-restraints excluded: chain x residue 57 TRP Chi-restraints excluded: chain x residue 66 LEU Chi-restraints excluded: chain x residue 92 ILE Chi-restraints excluded: chain x residue 120 THR Chi-restraints excluded: chain x residue 123 GLN Chi-restraints excluded: chain x residue 134 ASN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 789 optimal weight: 6.9990 chunk 831 optimal weight: 9.9990 chunk 758 optimal weight: 0.6980 chunk 808 optimal weight: 9.9990 chunk 830 optimal weight: 1.9990 chunk 486 optimal weight: 9.9990 chunk 352 optimal weight: 0.0570 chunk 634 optimal weight: 20.0000 chunk 248 optimal weight: 0.0470 chunk 730 optimal weight: 5.9990 chunk 764 optimal weight: 9.9990 overall best weight: 1.7600 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 148 ASN B 148 ASN C 148 ASN G 41 HIS ** H 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 41 HIS L 148 ASN P 148 ASN ** Q 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 102 ASN V 148 ASN ** Y 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 148 ASN 4 148 ASN 6 102 ASN 6 148 ASN 7 23 ASN b 41 HIS b 123 GLN c 148 ASN f 148 ASN ** g 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 148 ASN u 41 HIS u 148 ASN x 148 ASN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8469 moved from start: 1.5187 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.061 71640 Z= 0.219 Angle : 0.606 10.980 96780 Z= 0.312 Chirality : 0.047 0.191 11220 Planarity : 0.004 0.044 12480 Dihedral : 4.327 24.899 9960 Min Nonbonded Distance : 2.195 Molprobity Statistics. All-atom Clashscore : 13.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.73 % Favored : 96.27 % Rotamer: Outliers : 4.89 % Allowed : 29.90 % Favored : 65.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.52 (0.10), residues: 9120 helix: 0.98 (0.09), residues: 4320 sheet: -0.40 (0.12), residues: 2100 loop : 0.24 (0.13), residues: 2700 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP g 57 HIS 0.027 0.001 HIS u 41 PHE 0.034 0.002 PHE u 113 TYR 0.019 0.001 TYR 4 4 ARG 0.010 0.001 ARG R 44 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2290 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 352 poor density : 1938 time to evaluate : 6.503 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 18 VAL cc_start: 0.9391 (t) cc_final: 0.9140 (p) REVERT: A 20 SER cc_start: 0.9214 (OUTLIER) cc_final: 0.8887 (m) REVERT: A 36 ASP cc_start: 0.8760 (t0) cc_final: 0.8364 (t0) REVERT: A 37 CYS cc_start: 0.9468 (t) cc_final: 0.8899 (t) REVERT: A 44 ARG cc_start: 0.8416 (mtm-85) cc_final: 0.8064 (mtp85) REVERT: A 106 GLU cc_start: 0.8427 (tt0) cc_final: 0.7952 (tp30) REVERT: B 24 HIS cc_start: 0.8461 (t-170) cc_final: 0.8020 (t-90) REVERT: B 32 GLU cc_start: 0.8719 (tp30) cc_final: 0.8272 (mm-30) REVERT: B 46 GLU cc_start: 0.8585 (mp0) cc_final: 0.8296 (mp0) REVERT: C 15 PHE cc_start: 0.8739 (m-80) cc_final: 0.8322 (m-80) REVERT: C 70 GLU cc_start: 0.8616 (pm20) cc_final: 0.7548 (mt-10) REVERT: C 104 SER cc_start: 0.9346 (m) cc_final: 0.8401 (p) REVERT: C 122 GLU cc_start: 0.8609 (tp30) cc_final: 0.7857 (tp30) REVERT: C 126 GLU cc_start: 0.8729 (mt-10) cc_final: 0.8288 (mt-10) REVERT: C 135 LYS cc_start: 0.9278 (OUTLIER) cc_final: 0.8743 (mmtt) REVERT: C 138 GLU cc_start: 0.8820 (tp30) cc_final: 0.8588 (mm-30) REVERT: D 73 ASP cc_start: 0.8149 (m-30) cc_final: 0.7571 (m-30) REVERT: D 106 GLU cc_start: 0.9044 (tp30) cc_final: 0.8662 (tt0) REVERT: D 107 LEU cc_start: 0.8705 (mt) cc_final: 0.8402 (mt) REVERT: D 120 THR cc_start: 0.9430 (m) cc_final: 0.9157 (p) REVERT: D 126 GLU cc_start: 0.8516 (mt-10) cc_final: 0.8257 (mt-10) REVERT: D 146 MET cc_start: 0.8298 (mtp) cc_final: 0.7442 (mtp) REVERT: E 32 GLU cc_start: 0.8366 (tp30) cc_final: 0.7826 (mm-30) REVERT: E 72 ILE cc_start: 0.8473 (OUTLIER) cc_final: 0.7983 (mm) REVERT: E 95 GLU cc_start: 0.8733 (mm-30) cc_final: 0.8505 (mm-30) REVERT: E 145 GLU cc_start: 0.7628 (pp20) cc_final: 0.7226 (pp20) REVERT: F 73 ASP cc_start: 0.8725 (OUTLIER) cc_final: 0.8497 (m-30) REVERT: F 104 SER cc_start: 0.8741 (m) cc_final: 0.8325 (p) REVERT: F 106 GLU cc_start: 0.8757 (tt0) cc_final: 0.8125 (tp30) REVERT: F 145 GLU cc_start: 0.8063 (mm-30) cc_final: 0.7789 (tp30) REVERT: G 7 LYS cc_start: 0.9120 (mtpp) cc_final: 0.8612 (mmtt) REVERT: G 37 CYS cc_start: 0.8965 (t) cc_final: 0.8502 (t) REVERT: G 44 ARG cc_start: 0.8276 (ttp-110) cc_final: 0.8063 (ttp-110) REVERT: G 76 ILE cc_start: 0.9156 (tp) cc_final: 0.8829 (mt) REVERT: G 102 ASN cc_start: 0.8341 (t0) cc_final: 0.8132 (t0) REVERT: G 104 SER cc_start: 0.9183 (OUTLIER) cc_final: 0.8742 (p) REVERT: G 148 ASN cc_start: 0.8979 (OUTLIER) cc_final: 0.7923 (m-40) REVERT: I 32 GLU cc_start: 0.8754 (tp30) cc_final: 0.8313 (tp30) REVERT: I 36 ASP cc_start: 0.8340 (OUTLIER) cc_final: 0.7425 (t0) REVERT: I 122 GLU cc_start: 0.8260 (tm-30) cc_final: 0.7756 (tm-30) REVERT: I 126 GLU cc_start: 0.8080 (mt-10) cc_final: 0.6934 (mt-10) REVERT: I 138 GLU cc_start: 0.8851 (mm-30) cc_final: 0.8622 (mm-30) REVERT: J 32 GLU cc_start: 0.8807 (tp30) cc_final: 0.8322 (tm-30) REVERT: J 45 GLU cc_start: 0.7735 (pp20) cc_final: 0.7164 (tm-30) REVERT: J 97 SER cc_start: 0.8844 (t) cc_final: 0.8598 (t) REVERT: J 126 GLU cc_start: 0.8339 (mt-10) cc_final: 0.8013 (mt-10) REVERT: J 146 MET cc_start: 0.9451 (mmm) cc_final: 0.9138 (mmm) REVERT: K 15 PHE cc_start: 0.7784 (m-80) cc_final: 0.7487 (m-80) REVERT: K 36 ASP cc_start: 0.8246 (OUTLIER) cc_final: 0.7941 (t0) REVERT: K 146 MET cc_start: 0.9050 (mmm) cc_final: 0.8800 (tpp) REVERT: L 97 SER cc_start: 0.9369 (m) cc_final: 0.8900 (p) REVERT: L 104 SER cc_start: 0.8847 (OUTLIER) cc_final: 0.8209 (p) REVERT: L 122 GLU cc_start: 0.8640 (tp30) cc_final: 0.8421 (tp30) REVERT: L 138 GLU cc_start: 0.8947 (tp30) cc_final: 0.8282 (tt0) REVERT: L 148 ASN cc_start: 0.9026 (OUTLIER) cc_final: 0.8475 (m110) REVERT: L 150 PHE cc_start: 0.8369 (OUTLIER) cc_final: 0.7276 (t80) REVERT: M 7 LYS cc_start: 0.8939 (mtpp) cc_final: 0.8706 (mmtt) REVERT: M 37 CYS cc_start: 0.8944 (t) cc_final: 0.8486 (t) REVERT: M 44 ARG cc_start: 0.8049 (ttp-110) cc_final: 0.7765 (ttp-110) REVERT: M 98 LYS cc_start: 0.8913 (ttmm) cc_final: 0.8685 (tppp) REVERT: M 104 SER cc_start: 0.9220 (OUTLIER) cc_final: 0.8647 (p) REVERT: M 135 LYS cc_start: 0.9201 (ttmm) cc_final: 0.8937 (tttt) REVERT: N 32 GLU cc_start: 0.8956 (tp30) cc_final: 0.8500 (mm-30) REVERT: O 32 GLU cc_start: 0.8880 (tp30) cc_final: 0.8386 (mm-30) REVERT: P 23 ASN cc_start: 0.8723 (m-40) cc_final: 0.8405 (m110) REVERT: P 24 HIS cc_start: 0.8450 (t-170) cc_final: 0.8011 (t-90) REVERT: P 32 GLU cc_start: 0.8654 (tp30) cc_final: 0.8164 (mm-30) REVERT: P 46 GLU cc_start: 0.8547 (mp0) cc_final: 0.8245 (mp0) REVERT: Q 1 MET cc_start: 0.7317 (OUTLIER) cc_final: 0.6554 (ttp) REVERT: Q 106 GLU cc_start: 0.8776 (tt0) cc_final: 0.8321 (tp30) REVERT: Q 126 GLU cc_start: 0.8615 (mm-30) cc_final: 0.8250 (mm-30) REVERT: R 15 PHE cc_start: 0.7778 (m-80) cc_final: 0.7308 (m-80) REVERT: R 36 ASP cc_start: 0.8246 (m-30) cc_final: 0.7928 (t0) REVERT: R 104 SER cc_start: 0.9045 (m) cc_final: 0.8566 (p) REVERT: R 146 MET cc_start: 0.9058 (mmm) cc_final: 0.8752 (tpp) REVERT: S 36 ASP cc_start: 0.8762 (t0) cc_final: 0.8087 (t0) REVERT: S 51 VAL cc_start: 0.9323 (t) cc_final: 0.8882 (m) REVERT: S 81 LEU cc_start: 0.8877 (mp) cc_final: 0.8543 (mt) REVERT: S 126 GLU cc_start: 0.9070 (tp30) cc_final: 0.8396 (tp30) REVERT: S 146 MET cc_start: 0.9291 (mmm) cc_final: 0.8700 (mmm) REVERT: T 14 ARG cc_start: 0.7916 (OUTLIER) cc_final: 0.6983 (ptp-170) REVERT: T 15 PHE cc_start: 0.8947 (m-80) cc_final: 0.8571 (m-80) REVERT: T 57 TRP cc_start: 0.9161 (OUTLIER) cc_final: 0.8765 (t-100) REVERT: T 71 ASP cc_start: 0.8327 (p0) cc_final: 0.8104 (p0) REVERT: T 123 GLN cc_start: 0.8320 (OUTLIER) cc_final: 0.7294 (mt0) REVERT: T 126 GLU cc_start: 0.8555 (mt-10) cc_final: 0.8082 (mt-10) REVERT: T 138 GLU cc_start: 0.8681 (tm-30) cc_final: 0.8420 (tt0) REVERT: U 1 MET cc_start: 0.9171 (ttp) cc_final: 0.8943 (ttp) REVERT: U 30 LEU cc_start: 0.9092 (OUTLIER) cc_final: 0.8697 (tt) REVERT: U 134 ASN cc_start: 0.7019 (OUTLIER) cc_final: 0.6557 (p0) REVERT: V 104 SER cc_start: 0.8669 (m) cc_final: 0.8069 (p) REVERT: V 138 GLU cc_start: 0.8913 (tp30) cc_final: 0.8245 (tt0) REVERT: V 150 PHE cc_start: 0.8452 (OUTLIER) cc_final: 0.7216 (t80) REVERT: W 14 ARG cc_start: 0.7806 (OUTLIER) cc_final: 0.6714 (ptp-170) REVERT: W 71 ASP cc_start: 0.8466 (p0) cc_final: 0.8163 (p0) REVERT: X 45 GLU cc_start: 0.8343 (tp30) cc_final: 0.7731 (tp30) REVERT: X 90 ASP cc_start: 0.8432 (m-30) cc_final: 0.8206 (m-30) REVERT: X 106 GLU cc_start: 0.9086 (tp30) cc_final: 0.8825 (tt0) REVERT: X 126 GLU cc_start: 0.8187 (OUTLIER) cc_final: 0.7981 (mt-10) REVERT: X 138 GLU cc_start: 0.8186 (tt0) cc_final: 0.7947 (tt0) REVERT: X 148 ASN cc_start: 0.8731 (m-40) cc_final: 0.8266 (m110) REVERT: Y 126 GLU cc_start: 0.8739 (mm-30) cc_final: 0.8289 (mm-30) REVERT: Z 36 ASP cc_start: 0.8742 (t0) cc_final: 0.8101 (t0) REVERT: Z 51 VAL cc_start: 0.9351 (t) cc_final: 0.8966 (m) REVERT: Z 81 LEU cc_start: 0.8864 (mp) cc_final: 0.8543 (mt) REVERT: Z 126 GLU cc_start: 0.9124 (tp30) cc_final: 0.8680 (tp30) REVERT: Z 146 MET cc_start: 0.9261 (mmm) cc_final: 0.8632 (mmm) REVERT: 0 2 GLU cc_start: 0.8709 (mp0) cc_final: 0.8333 (mt-10) REVERT: 0 32 GLU cc_start: 0.8785 (tp30) cc_final: 0.8216 (mm-30) REVERT: 0 45 GLU cc_start: 0.8026 (tt0) cc_final: 0.7784 (tm-30) REVERT: 0 72 ILE cc_start: 0.8662 (OUTLIER) cc_final: 0.8406 (mm) REVERT: 0 104 SER cc_start: 0.8805 (m) cc_final: 0.8356 (p) REVERT: 1 32 GLU cc_start: 0.8841 (tp30) cc_final: 0.8211 (mm-30) REVERT: 1 58 GLU cc_start: 0.7912 (mt-10) cc_final: 0.7370 (mt-10) REVERT: 1 98 LYS cc_start: 0.9362 (tppt) cc_final: 0.9000 (tppt) REVERT: 1 104 SER cc_start: 0.8704 (p) cc_final: 0.8357 (p) REVERT: 1 138 GLU cc_start: 0.8373 (tt0) cc_final: 0.8025 (tt0) REVERT: 2 90 ASP cc_start: 0.8134 (m-30) cc_final: 0.7759 (t0) REVERT: 2 98 LYS cc_start: 0.8980 (tppt) cc_final: 0.8636 (tppp) REVERT: 2 134 ASN cc_start: 0.8808 (m110) cc_final: 0.8490 (m110) REVERT: 2 145 GLU cc_start: 0.8431 (tm-30) cc_final: 0.8052 (tm-30) REVERT: 3 2 GLU cc_start: 0.8259 (mp0) cc_final: 0.8009 (mp0) REVERT: 3 32 GLU cc_start: 0.8806 (tp30) cc_final: 0.7977 (tp30) REVERT: 3 58 GLU cc_start: 0.8296 (mt-10) cc_final: 0.7905 (mt-10) REVERT: 3 106 GLU cc_start: 0.8887 (tp30) cc_final: 0.8369 (tt0) REVERT: 3 138 GLU cc_start: 0.8558 (tt0) cc_final: 0.8220 (tt0) REVERT: 3 145 GLU cc_start: 0.8982 (tm-30) cc_final: 0.8603 (tm-30) REVERT: 4 32 GLU cc_start: 0.8435 (tp30) cc_final: 0.7902 (mm-30) REVERT: 4 72 ILE cc_start: 0.8449 (OUTLIER) cc_final: 0.8032 (mp) REVERT: 4 95 GLU cc_start: 0.8730 (mm-30) cc_final: 0.8498 (mm-30) REVERT: 5 24 HIS cc_start: 0.8936 (t-90) cc_final: 0.8730 (t-90) REVERT: 5 73 ASP cc_start: 0.8682 (OUTLIER) cc_final: 0.8446 (m-30) REVERT: 5 95 GLU cc_start: 0.8796 (mm-30) cc_final: 0.8467 (mm-30) REVERT: 5 104 SER cc_start: 0.8678 (m) cc_final: 0.8359 (p) REVERT: 5 106 GLU cc_start: 0.8750 (tt0) cc_final: 0.8135 (tp30) REVERT: 5 126 GLU cc_start: 0.8746 (mm-30) cc_final: 0.8393 (mm-30) REVERT: 5 137 TRP cc_start: 0.8559 (OUTLIER) cc_final: 0.7275 (t60) REVERT: 6 36 ASP cc_start: 0.8848 (t0) cc_final: 0.8454 (t0) REVERT: 6 37 CYS cc_start: 0.9443 (t) cc_final: 0.8830 (t) REVERT: 6 106 GLU cc_start: 0.8449 (tt0) cc_final: 0.7923 (tp30) REVERT: 7 21 ARG cc_start: 0.8839 (ttt180) cc_final: 0.8594 (mtt180) REVERT: 7 29 ARG cc_start: 0.8620 (mmp80) cc_final: 0.8385 (mmm160) REVERT: 7 37 CYS cc_start: 0.9246 (t) cc_final: 0.9014 (t) REVERT: 7 104 SER cc_start: 0.9107 (m) cc_final: 0.8629 (p) REVERT: 7 138 GLU cc_start: 0.8799 (tp30) cc_final: 0.8349 (mm-30) REVERT: 7 146 MET cc_start: 0.9209 (mmm) cc_final: 0.8901 (mmm) REVERT: 8 7 LYS cc_start: 0.8923 (mtpp) cc_final: 0.8546 (mmtt) REVERT: 8 37 CYS cc_start: 0.8923 (t) cc_final: 0.8493 (t) REVERT: 8 76 ILE cc_start: 0.9129 (tp) cc_final: 0.8791 (mt) REVERT: 8 98 LYS cc_start: 0.8907 (ttmm) cc_final: 0.8667 (tppp) REVERT: 8 104 SER cc_start: 0.9151 (OUTLIER) cc_final: 0.8774 (p) REVERT: 8 126 GLU cc_start: 0.8968 (mt-10) cc_final: 0.8746 (mt-10) REVERT: 8 135 LYS cc_start: 0.9044 (ttmm) cc_final: 0.8728 (tttt) REVERT: 8 146 MET cc_start: 0.8622 (ttp) cc_final: 0.8049 (ttp) REVERT: 9 45 GLU cc_start: 0.8353 (tp30) cc_final: 0.7760 (tp30) REVERT: 9 90 ASP cc_start: 0.8423 (m-30) cc_final: 0.8185 (m-30) REVERT: 9 98 LYS cc_start: 0.9451 (tppp) cc_final: 0.8996 (tppp) REVERT: 9 126 GLU cc_start: 0.8246 (OUTLIER) cc_final: 0.8009 (mt-10) REVERT: a 36 ASP cc_start: 0.8247 (t70) cc_final: 0.7378 (t0) REVERT: b 30 LEU cc_start: 0.9082 (OUTLIER) cc_final: 0.8660 (tt) REVERT: b 98 LYS cc_start: 0.9218 (tppp) cc_final: 0.8977 (tppp) REVERT: c 15 PHE cc_start: 0.8758 (m-80) cc_final: 0.8324 (m-80) REVERT: c 58 GLU cc_start: 0.9119 (mm-30) cc_final: 0.8775 (mm-30) REVERT: c 70 GLU cc_start: 0.8658 (pm20) cc_final: 0.7560 (mt-10) REVERT: c 104 SER cc_start: 0.9324 (m) cc_final: 0.8282 (p) REVERT: c 106 GLU cc_start: 0.8976 (tp30) cc_final: 0.8637 (tt0) REVERT: c 122 GLU cc_start: 0.8684 (tp30) cc_final: 0.7942 (tp30) REVERT: c 126 GLU cc_start: 0.8732 (mt-10) cc_final: 0.8332 (mt-10) REVERT: c 135 LYS cc_start: 0.9285 (OUTLIER) cc_final: 0.8753 (mmtt) REVERT: c 138 GLU cc_start: 0.8826 (tp30) cc_final: 0.8600 (mm-30) REVERT: c 148 ASN cc_start: 0.8760 (OUTLIER) cc_final: 0.7666 (m110) REVERT: d 32 GLU cc_start: 0.8813 (tp30) cc_final: 0.8242 (mm-30) REVERT: d 66 LEU cc_start: 0.9141 (OUTLIER) cc_final: 0.8917 (tp) REVERT: d 72 ILE cc_start: 0.8626 (OUTLIER) cc_final: 0.8392 (mm) REVERT: d 104 SER cc_start: 0.8722 (m) cc_final: 0.8335 (p) REVERT: d 148 ASN cc_start: 0.9130 (t0) cc_final: 0.8690 (m-40) REVERT: d 154 ARG cc_start: 0.7926 (tpp80) cc_final: 0.7650 (tpp80) REVERT: e 4 TYR cc_start: 0.8959 (m-10) cc_final: 0.8722 (m-10) REVERT: e 36 ASP cc_start: 0.7998 (t70) cc_final: 0.7600 (t0) REVERT: e 90 ASP cc_start: 0.8152 (m-30) cc_final: 0.7822 (t0) REVERT: e 98 LYS cc_start: 0.9156 (tppp) cc_final: 0.8706 (tppp) REVERT: e 107 LEU cc_start: 0.8173 (mp) cc_final: 0.7779 (mp) REVERT: e 134 ASN cc_start: 0.8890 (m110) cc_final: 0.8620 (m110) REVERT: e 145 GLU cc_start: 0.8415 (tm-30) cc_final: 0.8032 (tm-30) REVERT: f 18 VAL cc_start: 0.9395 (t) cc_final: 0.9137 (p) REVERT: f 20 SER cc_start: 0.9093 (OUTLIER) cc_final: 0.8784 (m) REVERT: f 36 ASP cc_start: 0.8848 (t0) cc_final: 0.8427 (t0) REVERT: f 37 CYS cc_start: 0.9465 (t) cc_final: 0.8875 (t) REVERT: f 57 TRP cc_start: 0.7326 (t-100) cc_final: 0.5221 (t-100) REVERT: f 106 GLU cc_start: 0.8459 (tt0) cc_final: 0.7972 (tp30) REVERT: f 126 GLU cc_start: 0.8694 (mm-30) cc_final: 0.8369 (tp30) REVERT: g 15 PHE cc_start: 0.8675 (m-80) cc_final: 0.8314 (m-80) REVERT: g 70 GLU cc_start: 0.8651 (pm20) cc_final: 0.7564 (mt-10) REVERT: g 104 SER cc_start: 0.9275 (m) cc_final: 0.8355 (p) REVERT: g 122 GLU cc_start: 0.8695 (tp30) cc_final: 0.7973 (tp30) REVERT: g 126 GLU cc_start: 0.8716 (mt-10) cc_final: 0.8315 (mt-10) REVERT: g 135 LYS cc_start: 0.9267 (OUTLIER) cc_final: 0.8743 (mmtt) REVERT: g 138 GLU cc_start: 0.8803 (OUTLIER) cc_final: 0.8571 (mm-30) REVERT: h 9 THR cc_start: 0.8244 (p) cc_final: 0.7872 (t) REVERT: h 32 GLU cc_start: 0.8606 (tp30) cc_final: 0.8355 (mm-30) REVERT: h 106 GLU cc_start: 0.8977 (tp30) cc_final: 0.8694 (tt0) REVERT: h 107 LEU cc_start: 0.8885 (mt) cc_final: 0.8642 (mt) REVERT: h 120 THR cc_start: 0.9410 (m) cc_final: 0.9111 (p) REVERT: h 126 GLU cc_start: 0.8726 (mt-10) cc_final: 0.8452 (mt-10) REVERT: h 145 GLU cc_start: 0.8832 (tm-30) cc_final: 0.8500 (tm-30) REVERT: i 32 GLU cc_start: 0.8953 (tp30) cc_final: 0.8457 (mm-30) REVERT: i 46 GLU cc_start: 0.8455 (pm20) cc_final: 0.7967 (pm20) REVERT: i 145 GLU cc_start: 0.8726 (tm-30) cc_final: 0.8461 (tm-30) REVERT: j 23 ASN cc_start: 0.8742 (m-40) cc_final: 0.8437 (m110) REVERT: j 24 HIS cc_start: 0.8447 (t-170) cc_final: 0.7990 (t-90) REVERT: j 32 GLU cc_start: 0.8695 (tp30) cc_final: 0.8215 (mm-30) REVERT: j 45 GLU cc_start: 0.7428 (tp30) cc_final: 0.7068 (tp30) REVERT: j 46 GLU cc_start: 0.8595 (mp0) cc_final: 0.8351 (mp0) REVERT: j 78 ILE cc_start: 0.9088 (mt) cc_final: 0.8851 (pt) REVERT: k 32 GLU cc_start: 0.8599 (tp30) cc_final: 0.8341 (mm-30) REVERT: k 58 GLU cc_start: 0.8618 (mm-30) cc_final: 0.8095 (mm-30) REVERT: k 104 SER cc_start: 0.9127 (m) cc_final: 0.8490 (p) REVERT: k 106 GLU cc_start: 0.9168 (tp30) cc_final: 0.8830 (tt0) REVERT: k 107 LEU cc_start: 0.8942 (mt) cc_final: 0.8684 (mt) REVERT: k 120 THR cc_start: 0.9309 (m) cc_final: 0.8914 (p) REVERT: k 126 GLU cc_start: 0.8727 (mt-10) cc_final: 0.8418 (mt-10) REVERT: l 32 GLU cc_start: 0.8424 (tp30) cc_final: 0.7882 (mm-30) REVERT: l 72 ILE cc_start: 0.8469 (OUTLIER) cc_final: 0.7962 (mm) REVERT: m 36 ASP cc_start: 0.8522 (OUTLIER) cc_final: 0.7876 (t0) REVERT: m 73 ASP cc_start: 0.8671 (OUTLIER) cc_final: 0.8430 (m-30) REVERT: m 95 GLU cc_start: 0.8815 (mm-30) cc_final: 0.8463 (mm-30) REVERT: m 104 SER cc_start: 0.8668 (m) cc_final: 0.8323 (p) REVERT: m 106 GLU cc_start: 0.8754 (tt0) cc_final: 0.8129 (tp30) REVERT: m 126 GLU cc_start: 0.8598 (mm-30) cc_final: 0.7930 (mm-30) REVERT: n 32 GLU cc_start: 0.8818 (tp30) cc_final: 0.7975 (tp30) REVERT: n 145 GLU cc_start: 0.8770 (tm-30) cc_final: 0.8430 (tm-30) REVERT: o 45 GLU cc_start: 0.7775 (pp20) cc_final: 0.7554 (tm-30) REVERT: p 30 LEU cc_start: 0.9035 (OUTLIER) cc_final: 0.8767 (tt) REVERT: p 44 ARG cc_start: 0.7824 (mtm180) cc_final: 0.7527 (mtm-85) REVERT: p 98 LYS cc_start: 0.9214 (tppp) cc_final: 0.8927 (tppp) REVERT: p 134 ASN cc_start: 0.7057 (OUTLIER) cc_final: 0.6626 (p0) REVERT: p 137 TRP cc_start: 0.9053 (t60) cc_final: 0.8791 (t60) REVERT: q 32 GLU cc_start: 0.8819 (tp30) cc_final: 0.8257 (mm-30) REVERT: q 72 ILE cc_start: 0.8572 (OUTLIER) cc_final: 0.8323 (mm) REVERT: q 95 GLU cc_start: 0.9007 (mm-30) cc_final: 0.8753 (mm-30) REVERT: q 104 SER cc_start: 0.8697 (m) cc_final: 0.8286 (p) REVERT: r 32 GLU cc_start: 0.8740 (tp30) cc_final: 0.8514 (tm-30) REVERT: r 90 ASP cc_start: 0.8160 (m-30) cc_final: 0.7813 (t0) REVERT: r 104 SER cc_start: 0.8988 (p) cc_final: 0.8671 (p) REVERT: r 107 LEU cc_start: 0.8317 (mp) cc_final: 0.8011 (mp) REVERT: r 138 GLU cc_start: 0.8834 (OUTLIER) cc_final: 0.8545 (mm-30) REVERT: r 146 MET cc_start: 0.9536 (mmm) cc_final: 0.8991 (mmm) REVERT: s 45 GLU cc_start: 0.7767 (pp20) cc_final: 0.7510 (tm-30) REVERT: s 146 MET cc_start: 0.9506 (mmm) cc_final: 0.9182 (mmm) REVERT: t 36 ASP cc_start: 0.8688 (t0) cc_final: 0.8059 (t0) REVERT: t 81 LEU cc_start: 0.8866 (mp) cc_final: 0.8544 (mt) REVERT: t 126 GLU cc_start: 0.9101 (tp30) cc_final: 0.8676 (tp30) REVERT: t 145 GLU cc_start: 0.8592 (OUTLIER) cc_final: 0.8372 (tp30) REVERT: u 37 CYS cc_start: 0.9307 (t) cc_final: 0.8709 (t) REVERT: u 104 SER cc_start: 0.8902 (OUTLIER) cc_final: 0.8291 (p) REVERT: u 138 GLU cc_start: 0.8983 (tp30) cc_final: 0.8301 (tt0) REVERT: u 145 GLU cc_start: 0.9208 (tt0) cc_final: 0.8982 (tm-30) REVERT: v 45 GLU cc_start: 0.8355 (tp30) cc_final: 0.7729 (tp30) REVERT: v 90 ASP cc_start: 0.8438 (m-30) cc_final: 0.8212 (m-30) REVERT: v 126 GLU cc_start: 0.8245 (OUTLIER) cc_final: 0.8041 (mt-10) REVERT: v 135 LYS cc_start: 0.9057 (mmtp) cc_final: 0.8799 (mmtt) REVERT: w 32 GLU cc_start: 0.8663 (tp30) cc_final: 0.8050 (mm-30) REVERT: w 36 ASP cc_start: 0.8456 (OUTLIER) cc_final: 0.7412 (t0) REVERT: w 122 GLU cc_start: 0.8569 (tp30) cc_final: 0.7698 (tm-30) REVERT: x 14 ARG cc_start: 0.7967 (OUTLIER) cc_final: 0.7142 (ptp-170) REVERT: x 57 TRP cc_start: 0.9003 (OUTLIER) cc_final: 0.7940 (t-100) REVERT: x 71 ASP cc_start: 0.8446 (p0) cc_final: 0.8130 (p0) REVERT: x 95 GLU cc_start: 0.8760 (mm-30) cc_final: 0.8318 (mm-30) REVERT: x 123 GLN cc_start: 0.8345 (OUTLIER) cc_final: 0.7332 (mt0) REVERT: x 126 GLU cc_start: 0.8543 (mt-10) cc_final: 0.8078 (mt-10) outliers start: 352 outliers final: 243 residues processed: 2127 average time/residue: 0.6430 time to fit residues: 2359.9475 Evaluate side-chains 2155 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 292 poor density : 1863 time to evaluate : 6.097 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 3 ILE Chi-restraints excluded: chain A residue 9 THR Chi-restraints excluded: chain A residue 13 LEU Chi-restraints excluded: chain A residue 20 SER Chi-restraints excluded: chain A residue 56 SER Chi-restraints excluded: chain A residue 90 ASP Chi-restraints excluded: chain A residue 92 ILE Chi-restraints excluded: chain A residue 103 LEU Chi-restraints excluded: chain A residue 148 ASN Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 66 LEU Chi-restraints excluded: chain B residue 86 THR Chi-restraints excluded: chain B residue 90 ASP Chi-restraints excluded: chain B residue 111 ILE Chi-restraints excluded: chain B residue 115 VAL Chi-restraints excluded: chain B residue 116 ILE Chi-restraints excluded: chain C residue 27 VAL Chi-restraints excluded: chain C residue 46 GLU Chi-restraints excluded: chain C residue 59 ILE Chi-restraints excluded: chain C residue 66 LEU Chi-restraints excluded: chain C residue 135 LYS Chi-restraints excluded: chain D residue 2 GLU Chi-restraints excluded: chain D residue 24 HIS Chi-restraints excluded: chain D residue 46 GLU Chi-restraints excluded: chain D residue 130 THR Chi-restraints excluded: chain E residue 18 VAL Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 72 ILE Chi-restraints excluded: chain E residue 86 THR Chi-restraints excluded: chain E residue 115 VAL Chi-restraints excluded: chain E residue 123 GLN Chi-restraints excluded: chain F residue 36 ASP Chi-restraints excluded: chain F residue 50 LEU Chi-restraints excluded: chain F residue 51 VAL Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain G residue 17 ILE Chi-restraints excluded: chain G residue 18 VAL Chi-restraints excluded: chain G residue 66 LEU Chi-restraints excluded: chain G residue 104 SER Chi-restraints excluded: chain G residue 111 ILE Chi-restraints excluded: chain G residue 148 ASN Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain H residue 8 LEU Chi-restraints excluded: chain H residue 90 ASP Chi-restraints excluded: chain H residue 111 ILE Chi-restraints excluded: chain I residue 36 ASP Chi-restraints excluded: chain I residue 120 THR Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain J residue 24 HIS Chi-restraints excluded: chain J residue 47 ASP Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 61 VAL Chi-restraints excluded: chain J residue 115 VAL Chi-restraints excluded: chain J residue 134 ASN Chi-restraints excluded: chain K residue 3 ILE Chi-restraints excluded: chain K residue 17 ILE Chi-restraints excluded: chain K residue 36 ASP Chi-restraints excluded: chain K residue 48 ILE Chi-restraints excluded: chain K residue 149 LEU Chi-restraints excluded: chain L residue 3 ILE Chi-restraints excluded: chain L residue 48 ILE Chi-restraints excluded: chain L residue 94 SER Chi-restraints excluded: chain L residue 104 SER Chi-restraints excluded: chain L residue 148 ASN Chi-restraints excluded: chain L residue 150 PHE Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain M residue 18 VAL Chi-restraints excluded: chain M residue 46 GLU Chi-restraints excluded: chain M residue 66 LEU Chi-restraints excluded: chain M residue 95 GLU Chi-restraints excluded: chain M residue 104 SER Chi-restraints excluded: chain M residue 111 ILE Chi-restraints excluded: chain M residue 149 LEU Chi-restraints excluded: chain N residue 24 HIS Chi-restraints excluded: chain N residue 49 THR Chi-restraints excluded: chain N residue 111 ILE Chi-restraints excluded: chain N residue 121 LEU Chi-restraints excluded: chain N residue 146 MET Chi-restraints excluded: chain O residue 24 HIS Chi-restraints excluded: chain O residue 49 THR Chi-restraints excluded: chain O residue 56 SER Chi-restraints excluded: chain O residue 76 ILE Chi-restraints excluded: chain O residue 111 ILE Chi-restraints excluded: chain O residue 146 MET Chi-restraints excluded: chain P residue 66 LEU Chi-restraints excluded: chain P residue 86 THR Chi-restraints excluded: chain P residue 90 ASP Chi-restraints excluded: chain P residue 111 ILE Chi-restraints excluded: chain P residue 115 VAL Chi-restraints excluded: chain P residue 116 ILE Chi-restraints excluded: chain Q residue 1 MET Chi-restraints excluded: chain Q residue 8 LEU Chi-restraints excluded: chain Q residue 53 VAL Chi-restraints excluded: chain Q residue 59 ILE Chi-restraints excluded: chain Q residue 90 ASP Chi-restraints excluded: chain Q residue 111 ILE Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 17 ILE Chi-restraints excluded: chain R residue 48 ILE Chi-restraints excluded: chain R residue 81 LEU Chi-restraints excluded: chain R residue 149 LEU Chi-restraints excluded: chain S residue 90 ASP Chi-restraints excluded: chain S residue 115 VAL Chi-restraints excluded: chain T residue 14 ARG Chi-restraints excluded: chain T residue 24 HIS Chi-restraints excluded: chain T residue 38 ILE Chi-restraints excluded: chain T residue 46 GLU Chi-restraints excluded: chain T residue 57 TRP Chi-restraints excluded: chain T residue 120 THR Chi-restraints excluded: chain T residue 123 GLN Chi-restraints excluded: chain T residue 134 ASN Chi-restraints excluded: chain U residue 30 LEU Chi-restraints excluded: chain U residue 49 THR Chi-restraints excluded: chain U residue 56 SER Chi-restraints excluded: chain U residue 116 ILE Chi-restraints excluded: chain U residue 120 THR Chi-restraints excluded: chain U residue 130 THR Chi-restraints excluded: chain U residue 134 ASN Chi-restraints excluded: chain U residue 138 GLU Chi-restraints excluded: chain V residue 3 ILE Chi-restraints excluded: chain V residue 48 ILE Chi-restraints excluded: chain V residue 59 ILE Chi-restraints excluded: chain V residue 148 ASN Chi-restraints excluded: chain V residue 150 PHE Chi-restraints excluded: chain V residue 152 SER Chi-restraints excluded: chain W residue 14 ARG Chi-restraints excluded: chain W residue 24 HIS Chi-restraints excluded: chain W residue 46 GLU Chi-restraints excluded: chain W residue 66 LEU Chi-restraints excluded: chain W residue 92 ILE Chi-restraints excluded: chain W residue 120 THR Chi-restraints excluded: chain W residue 123 GLN Chi-restraints excluded: chain W residue 134 ASN Chi-restraints excluded: chain X residue 49 THR Chi-restraints excluded: chain X residue 59 ILE Chi-restraints excluded: chain X residue 72 ILE Chi-restraints excluded: chain X residue 75 VAL Chi-restraints excluded: chain X residue 120 THR Chi-restraints excluded: chain X residue 126 GLU Chi-restraints excluded: chain Y residue 8 LEU Chi-restraints excluded: chain Y residue 90 ASP Chi-restraints excluded: chain Y residue 111 ILE Chi-restraints excluded: chain Z residue 90 ASP Chi-restraints excluded: chain Z residue 115 VAL Chi-restraints excluded: chain 0 residue 72 ILE Chi-restraints excluded: chain 0 residue 82 ILE Chi-restraints excluded: chain 0 residue 92 ILE Chi-restraints excluded: chain 0 residue 120 THR Chi-restraints excluded: chain 1 residue 103 LEU Chi-restraints excluded: chain 1 residue 115 VAL Chi-restraints excluded: chain 1 residue 117 THR Chi-restraints excluded: chain 1 residue 148 ASN Chi-restraints excluded: chain 2 residue 31 VAL Chi-restraints excluded: chain 2 residue 75 VAL Chi-restraints excluded: chain 3 residue 73 ASP Chi-restraints excluded: chain 3 residue 103 LEU Chi-restraints excluded: chain 3 residue 117 THR Chi-restraints excluded: chain 3 residue 119 ASP Chi-restraints excluded: chain 4 residue 18 VAL Chi-restraints excluded: chain 4 residue 49 THR Chi-restraints excluded: chain 4 residue 72 ILE Chi-restraints excluded: chain 4 residue 86 THR Chi-restraints excluded: chain 4 residue 123 GLN Chi-restraints excluded: chain 5 residue 36 ASP Chi-restraints excluded: chain 5 residue 50 LEU Chi-restraints excluded: chain 5 residue 61 VAL Chi-restraints excluded: chain 5 residue 73 ASP Chi-restraints excluded: chain 5 residue 90 ASP Chi-restraints excluded: chain 5 residue 137 TRP Chi-restraints excluded: chain 6 residue 18 VAL Chi-restraints excluded: chain 6 residue 31 VAL Chi-restraints excluded: chain 6 residue 80 VAL Chi-restraints excluded: chain 6 residue 152 SER Chi-restraints excluded: chain 7 residue 3 ILE Chi-restraints excluded: chain 7 residue 17 ILE Chi-restraints excluded: chain 7 residue 116 ILE Chi-restraints excluded: chain 8 residue 17 ILE Chi-restraints excluded: chain 8 residue 18 VAL Chi-restraints excluded: chain 8 residue 48 ILE Chi-restraints excluded: chain 8 residue 66 LEU Chi-restraints excluded: chain 8 residue 95 GLU Chi-restraints excluded: chain 8 residue 104 SER Chi-restraints excluded: chain 8 residue 149 LEU Chi-restraints excluded: chain 9 residue 20 SER Chi-restraints excluded: chain 9 residue 49 THR Chi-restraints excluded: chain 9 residue 72 ILE Chi-restraints excluded: chain 9 residue 75 VAL Chi-restraints excluded: chain 9 residue 126 GLU Chi-restraints excluded: chain a residue 120 THR Chi-restraints excluded: chain a residue 130 THR Chi-restraints excluded: chain b residue 30 LEU Chi-restraints excluded: chain b residue 49 THR Chi-restraints excluded: chain b residue 56 SER Chi-restraints excluded: chain b residue 61 VAL Chi-restraints excluded: chain b residue 120 THR Chi-restraints excluded: chain b residue 130 THR Chi-restraints excluded: chain b residue 134 ASN Chi-restraints excluded: chain b residue 138 GLU Chi-restraints excluded: chain c residue 27 VAL Chi-restraints excluded: chain c residue 59 ILE Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain c residue 135 LYS Chi-restraints excluded: chain c residue 148 ASN Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 66 LEU Chi-restraints excluded: chain d residue 72 ILE Chi-restraints excluded: chain d residue 82 ILE Chi-restraints excluded: chain d residue 92 ILE Chi-restraints excluded: chain d residue 123 GLN Chi-restraints excluded: chain e residue 75 VAL Chi-restraints excluded: chain f residue 20 SER Chi-restraints excluded: chain f residue 31 VAL Chi-restraints excluded: chain f residue 90 ASP Chi-restraints excluded: chain f residue 152 SER Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 135 LYS Chi-restraints excluded: chain g residue 138 GLU Chi-restraints excluded: chain h residue 24 HIS Chi-restraints excluded: chain h residue 130 THR Chi-restraints excluded: chain h residue 146 MET Chi-restraints excluded: chain i residue 146 MET Chi-restraints excluded: chain j residue 66 LEU Chi-restraints excluded: chain j residue 86 THR Chi-restraints excluded: chain j residue 90 ASP Chi-restraints excluded: chain j residue 111 ILE Chi-restraints excluded: chain j residue 115 VAL Chi-restraints excluded: chain j residue 116 ILE Chi-restraints excluded: chain k residue 2 GLU Chi-restraints excluded: chain k residue 24 HIS Chi-restraints excluded: chain k residue 121 LEU Chi-restraints excluded: chain k residue 130 THR Chi-restraints excluded: chain l residue 18 VAL Chi-restraints excluded: chain l residue 53 VAL Chi-restraints excluded: chain l residue 72 ILE Chi-restraints excluded: chain l residue 86 THR Chi-restraints excluded: chain l residue 115 VAL Chi-restraints excluded: chain m residue 36 ASP Chi-restraints excluded: chain m residue 73 ASP Chi-restraints excluded: chain m residue 90 ASP Chi-restraints excluded: chain n residue 103 LEU Chi-restraints excluded: chain n residue 119 ASP Chi-restraints excluded: chain n residue 148 ASN Chi-restraints excluded: chain o residue 24 HIS Chi-restraints excluded: chain o residue 47 ASP Chi-restraints excluded: chain o residue 59 ILE Chi-restraints excluded: chain o residue 113 PHE Chi-restraints excluded: chain o residue 115 VAL Chi-restraints excluded: chain o residue 134 ASN Chi-restraints excluded: chain p residue 30 LEU Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 61 VAL Chi-restraints excluded: chain p residue 120 THR Chi-restraints excluded: chain p residue 130 THR Chi-restraints excluded: chain p residue 134 ASN Chi-restraints excluded: chain p residue 138 GLU Chi-restraints excluded: chain q residue 72 ILE Chi-restraints excluded: chain q residue 120 THR Chi-restraints excluded: chain r residue 31 VAL Chi-restraints excluded: chain r residue 75 VAL Chi-restraints excluded: chain r residue 138 GLU Chi-restraints excluded: chain r residue 148 ASN Chi-restraints excluded: chain s residue 24 HIS Chi-restraints excluded: chain s residue 47 ASP Chi-restraints excluded: chain s residue 59 ILE Chi-restraints excluded: chain s residue 115 VAL Chi-restraints excluded: chain s residue 134 ASN Chi-restraints excluded: chain t residue 90 ASP Chi-restraints excluded: chain t residue 115 VAL Chi-restraints excluded: chain t residue 145 GLU Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 48 ILE Chi-restraints excluded: chain u residue 59 ILE Chi-restraints excluded: chain u residue 104 SER Chi-restraints excluded: chain v residue 49 THR Chi-restraints excluded: chain v residue 59 ILE Chi-restraints excluded: chain v residue 72 ILE Chi-restraints excluded: chain v residue 75 VAL Chi-restraints excluded: chain v residue 126 GLU Chi-restraints excluded: chain w residue 36 ASP Chi-restraints excluded: chain w residue 120 THR Chi-restraints excluded: chain w residue 130 THR Chi-restraints excluded: chain x residue 14 ARG Chi-restraints excluded: chain x residue 15 PHE Chi-restraints excluded: chain x residue 24 HIS Chi-restraints excluded: chain x residue 46 GLU Chi-restraints excluded: chain x residue 57 TRP Chi-restraints excluded: chain x residue 66 LEU Chi-restraints excluded: chain x residue 92 ILE Chi-restraints excluded: chain x residue 120 THR Chi-restraints excluded: chain x residue 123 GLN Chi-restraints excluded: chain x residue 134 ASN Chi-restraints excluded: chain x residue 148 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 805 optimal weight: 1.9990 chunk 530 optimal weight: 2.9990 chunk 854 optimal weight: 9.9990 chunk 521 optimal weight: 8.9990 chunk 405 optimal weight: 9.9990 chunk 594 optimal weight: 2.9990 chunk 896 optimal weight: 0.9990 chunk 825 optimal weight: 0.0370 chunk 713 optimal weight: 7.9990 chunk 74 optimal weight: 0.9990 chunk 551 optimal weight: 10.0000 overall best weight: 1.4066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 102 ASN A 148 ASN ** F 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 148 ASN ** H 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 148 ASN ** Q 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 148 ASN ** Y 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 148 ASN ** g 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 41 HIS u 148 ASN x 148 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8461 moved from start: 1.5310 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 71640 Z= 0.206 Angle : 0.602 11.361 96780 Z= 0.310 Chirality : 0.047 0.182 11220 Planarity : 0.004 0.046 12480 Dihedral : 4.242 23.913 9960 Min Nonbonded Distance : 2.216 Molprobity Statistics. All-atom Clashscore : 13.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.74 % Favored : 96.26 % Rotamer: Outliers : 4.21 % Allowed : 30.57 % Favored : 65.22 % 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: 0.64 (0.10), residues: 9120 helix: 1.08 (0.09), residues: 4320 sheet: -0.35 (0.12), residues: 2100 loop : 0.29 (0.13), residues: 2700 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP f 57 HIS 0.010 0.001 HIS n 24 PHE 0.032 0.002 PHE o 113 TYR 0.016 0.001 TYR 4 4 ARG 0.010 0.001 ARG B 44 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2228 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 303 poor density : 1925 time to evaluate : 6.104 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 18 VAL cc_start: 0.9381 (t) cc_final: 0.9148 (p) REVERT: A 20 SER cc_start: 0.9173 (p) cc_final: 0.8948 (m) REVERT: A 36 ASP cc_start: 0.8768 (t0) cc_final: 0.8311 (t0) REVERT: A 37 CYS cc_start: 0.9459 (t) cc_final: 0.8883 (t) REVERT: A 44 ARG cc_start: 0.8419 (mtm-85) cc_final: 0.8063 (mtp85) REVERT: A 106 GLU cc_start: 0.8450 (tt0) cc_final: 0.7965 (tp30) REVERT: A 126 GLU cc_start: 0.8180 (mt-10) cc_final: 0.7703 (mp0) REVERT: B 23 ASN cc_start: 0.8839 (m-40) cc_final: 0.8562 (m-40) REVERT: B 24 HIS cc_start: 0.8469 (t-170) cc_final: 0.8012 (t-90) REVERT: B 32 GLU cc_start: 0.8655 (tp30) cc_final: 0.8216 (mm-30) REVERT: B 46 GLU cc_start: 0.8654 (mp0) cc_final: 0.8370 (mp0) REVERT: B 78 ILE cc_start: 0.9131 (mt) cc_final: 0.8892 (pt) REVERT: C 15 PHE cc_start: 0.8807 (m-80) cc_final: 0.8480 (m-80) REVERT: C 70 GLU cc_start: 0.8609 (pm20) cc_final: 0.7575 (mt-10) REVERT: C 104 SER cc_start: 0.9337 (m) cc_final: 0.8435 (p) REVERT: C 106 GLU cc_start: 0.8992 (tp30) cc_final: 0.8625 (tt0) REVERT: C 122 GLU cc_start: 0.8595 (tp30) cc_final: 0.7859 (tp30) REVERT: C 126 GLU cc_start: 0.8710 (mt-10) cc_final: 0.8266 (mt-10) REVERT: C 135 LYS cc_start: 0.9264 (OUTLIER) cc_final: 0.8710 (mmtt) REVERT: C 138 GLU cc_start: 0.8812 (OUTLIER) cc_final: 0.8495 (mm-30) REVERT: D 58 GLU cc_start: 0.8704 (mm-30) cc_final: 0.8216 (mm-30) REVERT: D 104 SER cc_start: 0.9183 (m) cc_final: 0.8714 (p) REVERT: D 106 GLU cc_start: 0.9103 (tp30) cc_final: 0.8708 (tt0) REVERT: D 107 LEU cc_start: 0.8809 (mt) cc_final: 0.8538 (mt) REVERT: D 120 THR cc_start: 0.9439 (m) cc_final: 0.9157 (p) REVERT: E 32 GLU cc_start: 0.8388 (tp30) cc_final: 0.7848 (mm-30) REVERT: E 72 ILE cc_start: 0.8486 (OUTLIER) cc_final: 0.8005 (mm) REVERT: E 126 GLU cc_start: 0.7894 (mt-10) cc_final: 0.7624 (mt-10) REVERT: F 36 ASP cc_start: 0.8337 (OUTLIER) cc_final: 0.7772 (t0) REVERT: F 73 ASP cc_start: 0.8759 (OUTLIER) cc_final: 0.8544 (m-30) REVERT: F 104 SER cc_start: 0.8734 (m) cc_final: 0.8301 (p) REVERT: F 106 GLU cc_start: 0.8753 (tt0) cc_final: 0.8118 (tp30) REVERT: F 145 GLU cc_start: 0.8019 (mm-30) cc_final: 0.7795 (tp30) REVERT: G 7 LYS cc_start: 0.9078 (mtpp) cc_final: 0.8855 (mmtt) REVERT: G 37 CYS cc_start: 0.8964 (t) cc_final: 0.8466 (t) REVERT: G 44 ARG cc_start: 0.8194 (ttp-110) cc_final: 0.7783 (ttp-110) REVERT: G 46 GLU cc_start: 0.8903 (OUTLIER) cc_final: 0.8420 (pm20) REVERT: G 76 ILE cc_start: 0.9163 (OUTLIER) cc_final: 0.8854 (mt) REVERT: G 102 ASN cc_start: 0.8420 (t0) cc_final: 0.8127 (t0) REVERT: G 104 SER cc_start: 0.9129 (OUTLIER) cc_final: 0.8799 (p) REVERT: H 1 MET cc_start: 0.7473 (tmm) cc_final: 0.7189 (ttp) REVERT: H 126 GLU cc_start: 0.8618 (mm-30) cc_final: 0.8380 (mm-30) REVERT: I 32 GLU cc_start: 0.8733 (tp30) cc_final: 0.8315 (tp30) REVERT: I 36 ASP cc_start: 0.8270 (OUTLIER) cc_final: 0.7444 (t0) REVERT: I 126 GLU cc_start: 0.8106 (mt-10) cc_final: 0.7606 (mt-10) REVERT: I 138 GLU cc_start: 0.8935 (mm-30) cc_final: 0.8709 (mm-30) REVERT: J 32 GLU cc_start: 0.8742 (tp30) cc_final: 0.8265 (tm-30) REVERT: J 45 GLU cc_start: 0.7741 (pp20) cc_final: 0.7174 (tm-30) REVERT: J 126 GLU cc_start: 0.8359 (mt-10) cc_final: 0.8045 (mt-10) REVERT: K 15 PHE cc_start: 0.7715 (m-80) cc_final: 0.7357 (m-80) REVERT: K 21 ARG cc_start: 0.8743 (ttt180) cc_final: 0.8388 (mtt180) REVERT: K 36 ASP cc_start: 0.8238 (OUTLIER) cc_final: 0.7924 (t0) REVERT: K 46 GLU cc_start: 0.8805 (OUTLIER) cc_final: 0.8454 (pm20) REVERT: K 146 MET cc_start: 0.8965 (mmm) cc_final: 0.8679 (tpp) REVERT: L 97 SER cc_start: 0.9395 (m) cc_final: 0.8819 (p) REVERT: L 104 SER cc_start: 0.8853 (OUTLIER) cc_final: 0.8136 (p) REVERT: L 122 GLU cc_start: 0.8629 (tp30) cc_final: 0.8413 (tp30) REVERT: L 138 GLU cc_start: 0.8981 (tp30) cc_final: 0.8285 (tt0) REVERT: M 37 CYS cc_start: 0.8859 (t) cc_final: 0.8401 (t) REVERT: M 44 ARG cc_start: 0.8059 (ttp-110) cc_final: 0.7716 (ttp-110) REVERT: M 98 LYS cc_start: 0.9146 (ttmm) cc_final: 0.8779 (tppp) REVERT: M 104 SER cc_start: 0.9214 (OUTLIER) cc_final: 0.8621 (p) REVERT: M 135 LYS cc_start: 0.9176 (ttmm) cc_final: 0.8887 (tttt) REVERT: N 32 GLU cc_start: 0.8919 (tp30) cc_final: 0.8444 (mm-30) REVERT: O 32 GLU cc_start: 0.8851 (tp30) cc_final: 0.8327 (mm-30) REVERT: P 23 ASN cc_start: 0.8703 (m-40) cc_final: 0.8402 (m110) REVERT: P 24 HIS cc_start: 0.8476 (t-170) cc_final: 0.8032 (t-90) REVERT: P 32 GLU cc_start: 0.8708 (tp30) cc_final: 0.8249 (mm-30) REVERT: P 46 GLU cc_start: 0.8518 (mp0) cc_final: 0.8231 (mp0) REVERT: Q 1 MET cc_start: 0.7363 (OUTLIER) cc_final: 0.6598 (ttp) REVERT: R 4 TYR cc_start: 0.8358 (m-10) cc_final: 0.7902 (m-10) REVERT: R 15 PHE cc_start: 0.7768 (m-80) cc_final: 0.7360 (m-80) REVERT: R 21 ARG cc_start: 0.8718 (ttt180) cc_final: 0.8351 (mtt180) REVERT: R 36 ASP cc_start: 0.8247 (OUTLIER) cc_final: 0.7941 (t0) REVERT: R 104 SER cc_start: 0.9080 (m) cc_final: 0.8583 (p) REVERT: S 15 PHE cc_start: 0.8652 (m-80) cc_final: 0.8441 (m-10) REVERT: S 36 ASP cc_start: 0.8794 (t0) cc_final: 0.8023 (t0) REVERT: S 51 VAL cc_start: 0.9315 (t) cc_final: 0.8882 (m) REVERT: S 81 LEU cc_start: 0.8919 (mp) cc_final: 0.8550 (mt) REVERT: S 126 GLU cc_start: 0.9064 (tp30) cc_final: 0.8387 (tp30) REVERT: S 146 MET cc_start: 0.9253 (mmm) cc_final: 0.8683 (mmm) REVERT: T 14 ARG cc_start: 0.7892 (OUTLIER) cc_final: 0.6871 (ptp-170) REVERT: T 15 PHE cc_start: 0.8914 (m-80) cc_final: 0.8615 (m-80) REVERT: T 71 ASP cc_start: 0.8336 (p0) cc_final: 0.8060 (p0) REVERT: T 123 GLN cc_start: 0.8337 (OUTLIER) cc_final: 0.7313 (mt0) REVERT: T 126 GLU cc_start: 0.8577 (mt-10) cc_final: 0.8045 (mt-10) REVERT: T 138 GLU cc_start: 0.8642 (tm-30) cc_final: 0.8420 (tt0) REVERT: U 1 MET cc_start: 0.9176 (ttp) cc_final: 0.8936 (ttp) REVERT: U 30 LEU cc_start: 0.9077 (OUTLIER) cc_final: 0.8714 (tt) REVERT: V 104 SER cc_start: 0.8473 (m) cc_final: 0.7951 (p) REVERT: V 122 GLU cc_start: 0.8675 (tp30) cc_final: 0.8452 (tp30) REVERT: V 138 GLU cc_start: 0.8952 (tp30) cc_final: 0.8250 (tt0) REVERT: V 148 ASN cc_start: 0.9009 (OUTLIER) cc_final: 0.8299 (m110) REVERT: V 150 PHE cc_start: 0.8453 (OUTLIER) cc_final: 0.7219 (t80) REVERT: W 14 ARG cc_start: 0.7829 (OUTLIER) cc_final: 0.6824 (ptp-170) REVERT: W 71 ASP cc_start: 0.8441 (p0) cc_final: 0.8206 (p0) REVERT: W 95 GLU cc_start: 0.8188 (mm-30) cc_final: 0.7903 (mm-30) REVERT: X 45 GLU cc_start: 0.8312 (tp30) cc_final: 0.7725 (tp30) REVERT: X 90 ASP cc_start: 0.8447 (m-30) cc_final: 0.8241 (m-30) REVERT: X 106 GLU cc_start: 0.9037 (tp30) cc_final: 0.8796 (tt0) REVERT: X 126 GLU cc_start: 0.8265 (OUTLIER) cc_final: 0.8045 (mt-10) REVERT: X 148 ASN cc_start: 0.8746 (m-40) cc_final: 0.8315 (m-40) REVERT: Y 71 ASP cc_start: 0.8478 (OUTLIER) cc_final: 0.8106 (p0) REVERT: Y 126 GLU cc_start: 0.8574 (mm-30) cc_final: 0.8002 (mm-30) REVERT: Z 15 PHE cc_start: 0.8674 (m-80) cc_final: 0.8443 (m-10) REVERT: Z 36 ASP cc_start: 0.8785 (t0) cc_final: 0.8054 (t0) REVERT: Z 51 VAL cc_start: 0.9352 (t) cc_final: 0.8976 (m) REVERT: Z 81 LEU cc_start: 0.8867 (mp) cc_final: 0.8543 (mt) REVERT: Z 126 GLU cc_start: 0.9056 (tp30) cc_final: 0.8625 (tp30) REVERT: Z 146 MET cc_start: 0.9270 (mmm) cc_final: 0.8704 (mmm) REVERT: 0 32 GLU cc_start: 0.8771 (tp30) cc_final: 0.8207 (mm-30) REVERT: 0 72 ILE cc_start: 0.8627 (OUTLIER) cc_final: 0.8393 (mm) REVERT: 0 104 SER cc_start: 0.8858 (m) cc_final: 0.8100 (p) REVERT: 1 32 GLU cc_start: 0.8914 (tp30) cc_final: 0.8104 (tp30) REVERT: 1 98 LYS cc_start: 0.9346 (tppt) cc_final: 0.9060 (tppt) REVERT: 1 104 SER cc_start: 0.8599 (p) cc_final: 0.8366 (p) REVERT: 1 138 GLU cc_start: 0.8356 (tt0) cc_final: 0.8025 (tt0) REVERT: 2 15 PHE cc_start: 0.9213 (m-80) cc_final: 0.8910 (m-10) REVERT: 2 49 THR cc_start: 0.8871 (p) cc_final: 0.8656 (p) REVERT: 2 90 ASP cc_start: 0.8007 (m-30) cc_final: 0.7668 (t0) REVERT: 2 107 LEU cc_start: 0.8202 (mp) cc_final: 0.7822 (mp) REVERT: 2 134 ASN cc_start: 0.8715 (m110) cc_final: 0.8427 (m110) REVERT: 2 145 GLU cc_start: 0.8486 (tm-30) cc_final: 0.8008 (tm-30) REVERT: 2 146 MET cc_start: 0.9389 (mmm) cc_final: 0.9003 (mmm) REVERT: 3 2 GLU cc_start: 0.8217 (mp0) cc_final: 0.7948 (mp0) REVERT: 3 32 GLU cc_start: 0.8836 (tp30) cc_final: 0.7985 (tp30) REVERT: 3 58 GLU cc_start: 0.8266 (mt-10) cc_final: 0.7875 (mt-10) REVERT: 3 106 GLU cc_start: 0.8876 (tp30) cc_final: 0.8464 (tt0) REVERT: 3 138 GLU cc_start: 0.8426 (tt0) cc_final: 0.8103 (tt0) REVERT: 3 145 GLU cc_start: 0.8997 (tm-30) cc_final: 0.8623 (tm-30) REVERT: 4 32 GLU cc_start: 0.8487 (tp30) cc_final: 0.7928 (mm-30) REVERT: 4 72 ILE cc_start: 0.8414 (OUTLIER) cc_final: 0.8046 (mp) REVERT: 4 126 GLU cc_start: 0.7948 (mt-10) cc_final: 0.7688 (mt-10) REVERT: 5 36 ASP cc_start: 0.8261 (OUTLIER) cc_final: 0.7793 (t0) REVERT: 5 73 ASP cc_start: 0.8807 (OUTLIER) cc_final: 0.8600 (m-30) REVERT: 5 95 GLU cc_start: 0.8751 (mm-30) cc_final: 0.8410 (mm-30) REVERT: 5 104 SER cc_start: 0.8722 (m) cc_final: 0.8509 (p) REVERT: 5 106 GLU cc_start: 0.8743 (tt0) cc_final: 0.8163 (tp30) REVERT: 5 126 GLU cc_start: 0.8695 (mm-30) cc_final: 0.8346 (mm-30) REVERT: 5 137 TRP cc_start: 0.8617 (OUTLIER) cc_final: 0.7336 (t60) REVERT: 6 36 ASP cc_start: 0.8824 (t0) cc_final: 0.8474 (t0) REVERT: 6 37 CYS cc_start: 0.9346 (t) cc_final: 0.8913 (t) REVERT: 6 106 GLU cc_start: 0.8414 (tt0) cc_final: 0.7852 (tp30) REVERT: 7 21 ARG cc_start: 0.8809 (ttt180) cc_final: 0.8553 (mtt180) REVERT: 7 29 ARG cc_start: 0.8618 (mmp80) cc_final: 0.8391 (mmm160) REVERT: 7 104 SER cc_start: 0.9126 (m) cc_final: 0.8645 (p) REVERT: 7 138 GLU cc_start: 0.8799 (tp30) cc_final: 0.8341 (mm-30) REVERT: 7 146 MET cc_start: 0.9209 (mmm) cc_final: 0.8908 (mmm) REVERT: 8 7 LYS cc_start: 0.8927 (mtpp) cc_final: 0.8633 (mmtt) REVERT: 8 37 CYS cc_start: 0.8919 (t) cc_final: 0.8465 (t) REVERT: 8 76 ILE cc_start: 0.9155 (OUTLIER) cc_final: 0.8893 (mt) REVERT: 8 98 LYS cc_start: 0.9088 (ttmm) cc_final: 0.8819 (tppp) REVERT: 8 135 LYS cc_start: 0.9030 (ttmm) cc_final: 0.8692 (tttt) REVERT: 9 45 GLU cc_start: 0.8326 (tp30) cc_final: 0.7747 (tp30) REVERT: 9 98 LYS cc_start: 0.9405 (tppp) cc_final: 0.8961 (tppp) REVERT: 9 126 GLU cc_start: 0.8251 (OUTLIER) cc_final: 0.8022 (mt-10) REVERT: a 127 ARG cc_start: 0.8344 (mtt90) cc_final: 0.8133 (mmt90) REVERT: a 138 GLU cc_start: 0.8626 (mm-30) cc_final: 0.8354 (mt-10) REVERT: b 30 LEU cc_start: 0.9067 (OUTLIER) cc_final: 0.8695 (tt) REVERT: b 98 LYS cc_start: 0.9225 (tppp) cc_final: 0.8965 (tppp) REVERT: c 15 PHE cc_start: 0.8696 (m-80) cc_final: 0.8377 (m-80) REVERT: c 58 GLU cc_start: 0.9098 (mm-30) cc_final: 0.8767 (mm-30) REVERT: c 70 GLU cc_start: 0.8640 (pm20) cc_final: 0.7576 (mt-10) REVERT: c 98 LYS cc_start: 0.8974 (ttpp) cc_final: 0.8709 (ttmm) REVERT: c 104 SER cc_start: 0.9297 (m) cc_final: 0.8321 (p) REVERT: c 106 GLU cc_start: 0.8961 (tp30) cc_final: 0.8640 (tt0) REVERT: c 122 GLU cc_start: 0.8707 (tp30) cc_final: 0.7990 (tp30) REVERT: c 126 GLU cc_start: 0.8716 (mt-10) cc_final: 0.8313 (mt-10) REVERT: c 135 LYS cc_start: 0.9262 (OUTLIER) cc_final: 0.8742 (mmtt) REVERT: c 138 GLU cc_start: 0.8794 (OUTLIER) cc_final: 0.8579 (mm-30) REVERT: d 32 GLU cc_start: 0.8788 (tp30) cc_final: 0.8232 (mm-30) REVERT: d 72 ILE cc_start: 0.8545 (OUTLIER) cc_final: 0.8333 (mm) REVERT: d 104 SER cc_start: 0.8684 (m) cc_final: 0.8311 (p) REVERT: d 146 MET cc_start: 0.8717 (mtm) cc_final: 0.8372 (mtm) REVERT: d 148 ASN cc_start: 0.9093 (t0) cc_final: 0.8755 (m-40) REVERT: d 154 ARG cc_start: 0.7901 (tpp80) cc_final: 0.7644 (tpp80) REVERT: e 4 TYR cc_start: 0.8960 (m-10) cc_final: 0.8736 (m-10) REVERT: e 21 ARG cc_start: 0.8832 (mmt90) cc_final: 0.8515 (ttt180) REVERT: e 90 ASP cc_start: 0.8040 (m-30) cc_final: 0.7708 (t0) REVERT: e 107 LEU cc_start: 0.8188 (mp) cc_final: 0.7799 (mp) REVERT: e 134 ASN cc_start: 0.8829 (m110) cc_final: 0.8607 (m110) REVERT: e 145 GLU cc_start: 0.8499 (tm-30) cc_final: 0.8026 (tm-30) REVERT: e 146 MET cc_start: 0.9402 (mmm) cc_final: 0.9046 (mmm) REVERT: f 18 VAL cc_start: 0.9390 (t) cc_final: 0.9134 (p) REVERT: f 20 SER cc_start: 0.9065 (p) cc_final: 0.8814 (m) REVERT: f 36 ASP cc_start: 0.8849 (t0) cc_final: 0.8389 (t0) REVERT: f 37 CYS cc_start: 0.9381 (t) cc_final: 0.8926 (t) REVERT: f 57 TRP cc_start: 0.7176 (t-100) cc_final: 0.5479 (t-100) REVERT: f 106 GLU cc_start: 0.8479 (tt0) cc_final: 0.8016 (tp30) REVERT: f 126 GLU cc_start: 0.8709 (mm-30) cc_final: 0.8387 (tp30) REVERT: g 15 PHE cc_start: 0.8675 (m-80) cc_final: 0.8345 (m-80) REVERT: g 70 GLU cc_start: 0.8651 (pm20) cc_final: 0.7598 (mt-10) REVERT: g 104 SER cc_start: 0.9257 (m) cc_final: 0.8382 (p) REVERT: g 106 GLU cc_start: 0.8964 (tp30) cc_final: 0.8647 (tt0) REVERT: g 122 GLU cc_start: 0.8696 (tp30) cc_final: 0.7972 (tp30) REVERT: g 126 GLU cc_start: 0.8702 (mt-10) cc_final: 0.8298 (mt-10) REVERT: g 135 LYS cc_start: 0.9242 (OUTLIER) cc_final: 0.8723 (mmtt) REVERT: g 138 GLU cc_start: 0.8803 (OUTLIER) cc_final: 0.8586 (mm-30) REVERT: h 32 GLU cc_start: 0.8594 (tp30) cc_final: 0.8343 (mm-30) REVERT: h 57 TRP cc_start: 0.9057 (OUTLIER) cc_final: 0.8698 (t-100) REVERT: h 106 GLU cc_start: 0.9029 (tp30) cc_final: 0.8723 (tt0) REVERT: h 107 LEU cc_start: 0.8901 (mt) cc_final: 0.8645 (mt) REVERT: h 120 THR cc_start: 0.9407 (m) cc_final: 0.9100 (p) REVERT: h 126 GLU cc_start: 0.8730 (mt-10) cc_final: 0.8441 (mt-10) REVERT: h 145 GLU cc_start: 0.8830 (tm-30) cc_final: 0.8364 (tm-30) REVERT: i 32 GLU cc_start: 0.8850 (tp30) cc_final: 0.8339 (mm-30) REVERT: i 46 GLU cc_start: 0.8373 (pm20) cc_final: 0.7857 (pm20) REVERT: i 145 GLU cc_start: 0.8741 (tm-30) cc_final: 0.8513 (tm-30) REVERT: i 146 MET cc_start: 0.8663 (OUTLIER) cc_final: 0.7999 (mmm) REVERT: j 23 ASN cc_start: 0.8721 (m-40) cc_final: 0.8433 (m110) REVERT: j 24 HIS cc_start: 0.8461 (t-170) cc_final: 0.8012 (t-90) REVERT: j 32 GLU cc_start: 0.8641 (tp30) cc_final: 0.8186 (mm-30) REVERT: j 45 GLU cc_start: 0.7470 (tp30) cc_final: 0.7030 (tp30) REVERT: k 32 GLU cc_start: 0.8601 (tp30) cc_final: 0.8335 (mm-30) REVERT: k 104 SER cc_start: 0.9142 (m) cc_final: 0.8441 (p) REVERT: k 106 GLU cc_start: 0.9184 (tp30) cc_final: 0.8816 (tt0) REVERT: k 107 LEU cc_start: 0.8944 (mt) cc_final: 0.8682 (mt) REVERT: k 120 THR cc_start: 0.9309 (m) cc_final: 0.8902 (p) REVERT: k 126 GLU cc_start: 0.8644 (mt-10) cc_final: 0.8329 (mt-10) REVERT: l 32 GLU cc_start: 0.8452 (tp30) cc_final: 0.7892 (mm-30) REVERT: l 72 ILE cc_start: 0.8486 (OUTLIER) cc_final: 0.8007 (mm) REVERT: l 126 GLU cc_start: 0.7909 (mt-10) cc_final: 0.7675 (mt-10) REVERT: m 36 ASP cc_start: 0.8478 (OUTLIER) cc_final: 0.7866 (t0) REVERT: m 95 GLU cc_start: 0.8787 (mm-30) cc_final: 0.8470 (mm-30) REVERT: m 104 SER cc_start: 0.8718 (m) cc_final: 0.8340 (p) REVERT: m 106 GLU cc_start: 0.8758 (tt0) cc_final: 0.8167 (tp30) REVERT: m 126 GLU cc_start: 0.8609 (mm-30) cc_final: 0.8138 (tt0) REVERT: n 32 GLU cc_start: 0.8874 (tp30) cc_final: 0.8027 (tp30) REVERT: o 45 GLU cc_start: 0.7781 (pp20) cc_final: 0.7566 (tm-30) REVERT: p 30 LEU cc_start: 0.9027 (OUTLIER) cc_final: 0.8789 (tt) REVERT: p 44 ARG cc_start: 0.7922 (mtm180) cc_final: 0.7603 (mtm-85) REVERT: p 98 LYS cc_start: 0.9258 (tppp) cc_final: 0.8968 (tppp) REVERT: p 138 GLU cc_start: 0.8877 (OUTLIER) cc_final: 0.8267 (mp0) REVERT: q 32 GLU cc_start: 0.8810 (tp30) cc_final: 0.8229 (mm-30) REVERT: q 72 ILE cc_start: 0.8545 (OUTLIER) cc_final: 0.8264 (mm) REVERT: q 95 GLU cc_start: 0.8995 (mm-30) cc_final: 0.8759 (mm-30) REVERT: q 98 LYS cc_start: 0.9147 (tppp) cc_final: 0.8845 (tppt) REVERT: q 104 SER cc_start: 0.8763 (m) cc_final: 0.8399 (p) REVERT: q 126 GLU cc_start: 0.8536 (mt-10) cc_final: 0.8076 (mt-10) REVERT: r 32 GLU cc_start: 0.8744 (tp30) cc_final: 0.8498 (tm-30) REVERT: r 90 ASP cc_start: 0.8086 (m-30) cc_final: 0.7744 (t0) REVERT: r 104 SER cc_start: 0.8988 (p) cc_final: 0.8745 (p) REVERT: r 107 LEU cc_start: 0.8332 (mp) cc_final: 0.8027 (mp) REVERT: r 121 LEU cc_start: 0.8954 (tp) cc_final: 0.8422 (mp) REVERT: r 138 GLU cc_start: 0.8834 (OUTLIER) cc_final: 0.8560 (mm-30) REVERT: r 145 GLU cc_start: 0.8719 (tm-30) cc_final: 0.8418 (tm-30) REVERT: r 146 MET cc_start: 0.9520 (mmm) cc_final: 0.9012 (mmm) REVERT: s 45 GLU cc_start: 0.7776 (pp20) cc_final: 0.7551 (tm-30) REVERT: s 146 MET cc_start: 0.9526 (mmm) cc_final: 0.9294 (mmm) REVERT: t 36 ASP cc_start: 0.8769 (t0) cc_final: 0.8228 (t0) REVERT: t 58 GLU cc_start: 0.8777 (mp0) cc_final: 0.8515 (mp0) REVERT: t 81 LEU cc_start: 0.8880 (mp) cc_final: 0.8531 (mt) REVERT: t 126 GLU cc_start: 0.9039 (tp30) cc_final: 0.8621 (tp30) REVERT: t 145 GLU cc_start: 0.8644 (OUTLIER) cc_final: 0.8410 (tp30) REVERT: u 104 SER cc_start: 0.8937 (OUTLIER) cc_final: 0.8361 (p) REVERT: u 138 GLU cc_start: 0.8982 (tp30) cc_final: 0.8279 (tt0) REVERT: u 145 GLU cc_start: 0.9192 (tt0) cc_final: 0.8956 (tm-30) REVERT: v 45 GLU cc_start: 0.8323 (tp30) cc_final: 0.7728 (tp30) REVERT: v 126 GLU cc_start: 0.8274 (OUTLIER) cc_final: 0.8042 (mt-10) REVERT: w 32 GLU cc_start: 0.8612 (tp30) cc_final: 0.8042 (mm-30) REVERT: w 36 ASP cc_start: 0.8362 (OUTLIER) cc_final: 0.7411 (t0) REVERT: w 107 LEU cc_start: 0.8629 (mm) cc_final: 0.8148 (mt) REVERT: w 122 GLU cc_start: 0.8683 (tp30) cc_final: 0.7697 (tm-30) REVERT: w 138 GLU cc_start: 0.8609 (mm-30) cc_final: 0.8298 (mt-10) REVERT: x 57 TRP cc_start: 0.8927 (OUTLIER) cc_final: 0.7737 (t-100) REVERT: x 58 GLU cc_start: 0.8592 (mm-30) cc_final: 0.8354 (mt-10) REVERT: x 71 ASP cc_start: 0.8433 (p0) cc_final: 0.8204 (p0) REVERT: x 95 GLU cc_start: 0.8679 (mm-30) cc_final: 0.8251 (mm-30) REVERT: x 123 GLN cc_start: 0.8332 (OUTLIER) cc_final: 0.7318 (mt0) REVERT: x 126 GLU cc_start: 0.8570 (mt-10) cc_final: 0.8034 (mt-10) REVERT: x 148 ASN cc_start: 0.8581 (OUTLIER) cc_final: 0.8004 (m110) outliers start: 303 outliers final: 217 residues processed: 2086 average time/residue: 0.6358 time to fit residues: 2284.3981 Evaluate side-chains 2101 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 268 poor density : 1833 time to evaluate : 6.056 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 3 ILE Chi-restraints excluded: chain A residue 9 THR Chi-restraints excluded: chain A residue 13 LEU Chi-restraints excluded: chain A residue 90 ASP Chi-restraints excluded: chain A residue 92 ILE Chi-restraints excluded: chain A residue 103 LEU Chi-restraints excluded: chain A residue 148 ASN Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 66 LEU Chi-restraints excluded: chain B residue 86 THR Chi-restraints excluded: chain B residue 90 ASP Chi-restraints excluded: chain B residue 111 ILE Chi-restraints excluded: chain B residue 115 VAL Chi-restraints excluded: chain B residue 116 ILE Chi-restraints excluded: chain C residue 27 VAL Chi-restraints excluded: chain C residue 46 GLU Chi-restraints excluded: chain C residue 59 ILE Chi-restraints excluded: chain C residue 66 LEU Chi-restraints excluded: chain C residue 135 LYS Chi-restraints excluded: chain C residue 138 GLU Chi-restraints excluded: chain D residue 2 GLU Chi-restraints excluded: chain D residue 24 HIS Chi-restraints excluded: chain D residue 130 THR Chi-restraints excluded: chain E residue 18 VAL Chi-restraints excluded: chain E residue 72 ILE Chi-restraints excluded: chain E residue 86 THR Chi-restraints excluded: chain E residue 123 GLN Chi-restraints excluded: chain F residue 36 ASP Chi-restraints excluded: chain F residue 50 LEU Chi-restraints excluded: chain F residue 51 VAL Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain F residue 90 ASP Chi-restraints excluded: chain G residue 17 ILE Chi-restraints excluded: chain G residue 18 VAL Chi-restraints excluded: chain G residue 46 GLU Chi-restraints excluded: chain G residue 76 ILE Chi-restraints excluded: chain G residue 95 GLU Chi-restraints excluded: chain G residue 104 SER Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain H residue 8 LEU Chi-restraints excluded: chain H residue 90 ASP Chi-restraints excluded: chain H residue 111 ILE Chi-restraints excluded: chain I residue 36 ASP Chi-restraints excluded: chain I residue 120 THR Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain J residue 24 HIS Chi-restraints excluded: chain J residue 47 ASP Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 115 VAL Chi-restraints excluded: chain J residue 134 ASN Chi-restraints excluded: chain K residue 3 ILE Chi-restraints excluded: chain K residue 17 ILE Chi-restraints excluded: chain K residue 36 ASP Chi-restraints excluded: chain K residue 46 GLU Chi-restraints excluded: chain K residue 48 ILE Chi-restraints excluded: chain K residue 95 GLU Chi-restraints excluded: chain K residue 149 LEU Chi-restraints excluded: chain L residue 3 ILE Chi-restraints excluded: chain L residue 48 ILE Chi-restraints excluded: chain L residue 94 SER Chi-restraints excluded: chain L residue 104 SER Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain M residue 18 VAL Chi-restraints excluded: chain M residue 46 GLU Chi-restraints excluded: chain M residue 66 LEU Chi-restraints excluded: chain M residue 95 GLU Chi-restraints excluded: chain M residue 104 SER Chi-restraints excluded: chain M residue 111 ILE Chi-restraints excluded: chain M residue 149 LEU Chi-restraints excluded: chain N residue 24 HIS Chi-restraints excluded: chain N residue 49 THR Chi-restraints excluded: chain N residue 86 THR Chi-restraints excluded: chain N residue 111 ILE Chi-restraints excluded: chain N residue 121 LEU Chi-restraints excluded: chain N residue 146 MET Chi-restraints excluded: chain O residue 49 THR Chi-restraints excluded: chain O residue 56 SER Chi-restraints excluded: chain O residue 111 ILE Chi-restraints excluded: chain O residue 146 MET Chi-restraints excluded: chain P residue 66 LEU Chi-restraints excluded: chain P residue 86 THR Chi-restraints excluded: chain P residue 90 ASP Chi-restraints excluded: chain P residue 111 ILE Chi-restraints excluded: chain P residue 116 ILE Chi-restraints excluded: chain Q residue 1 MET Chi-restraints excluded: chain Q residue 8 LEU Chi-restraints excluded: chain Q residue 53 VAL Chi-restraints excluded: chain Q residue 59 ILE Chi-restraints excluded: chain Q residue 90 ASP Chi-restraints excluded: chain Q residue 111 ILE Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 17 ILE Chi-restraints excluded: chain R residue 36 ASP Chi-restraints excluded: chain R residue 48 ILE Chi-restraints excluded: chain S residue 90 ASP Chi-restraints excluded: chain S residue 115 VAL Chi-restraints excluded: chain T residue 14 ARG Chi-restraints excluded: chain T residue 24 HIS Chi-restraints excluded: chain T residue 38 ILE Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 120 THR Chi-restraints excluded: chain T residue 123 GLN Chi-restraints excluded: chain T residue 134 ASN Chi-restraints excluded: chain U residue 30 LEU Chi-restraints excluded: chain U residue 49 THR Chi-restraints excluded: chain U residue 56 SER Chi-restraints excluded: chain U residue 61 VAL Chi-restraints excluded: chain U residue 116 ILE Chi-restraints excluded: chain U residue 120 THR Chi-restraints excluded: chain U residue 134 ASN Chi-restraints excluded: chain U residue 138 GLU Chi-restraints excluded: chain V residue 3 ILE Chi-restraints excluded: chain V residue 48 ILE Chi-restraints excluded: chain V residue 59 ILE Chi-restraints excluded: chain V residue 148 ASN Chi-restraints excluded: chain V residue 150 PHE Chi-restraints excluded: chain V residue 152 SER Chi-restraints excluded: chain W residue 14 ARG Chi-restraints excluded: chain W residue 24 HIS Chi-restraints excluded: chain W residue 46 GLU Chi-restraints excluded: chain W residue 120 THR Chi-restraints excluded: chain W residue 123 GLN Chi-restraints excluded: chain W residue 134 ASN Chi-restraints excluded: chain X residue 72 ILE Chi-restraints excluded: chain X residue 75 VAL Chi-restraints excluded: chain X residue 120 THR Chi-restraints excluded: chain X residue 126 GLU Chi-restraints excluded: chain Y residue 71 ASP Chi-restraints excluded: chain Y residue 90 ASP Chi-restraints excluded: chain Y residue 111 ILE Chi-restraints excluded: chain Z residue 90 ASP Chi-restraints excluded: chain Z residue 115 VAL Chi-restraints excluded: chain 0 residue 72 ILE Chi-restraints excluded: chain 0 residue 92 ILE Chi-restraints excluded: chain 0 residue 120 THR Chi-restraints excluded: chain 1 residue 103 LEU Chi-restraints excluded: chain 1 residue 117 THR Chi-restraints excluded: chain 2 residue 31 VAL Chi-restraints excluded: chain 2 residue 75 VAL Chi-restraints excluded: chain 3 residue 73 ASP Chi-restraints excluded: chain 3 residue 103 LEU Chi-restraints excluded: chain 3 residue 117 THR Chi-restraints excluded: chain 3 residue 119 ASP Chi-restraints excluded: chain 3 residue 130 THR Chi-restraints excluded: chain 4 residue 18 VAL Chi-restraints excluded: chain 4 residue 49 THR Chi-restraints excluded: chain 4 residue 72 ILE Chi-restraints excluded: chain 4 residue 86 THR Chi-restraints excluded: chain 4 residue 123 GLN Chi-restraints excluded: chain 5 residue 36 ASP Chi-restraints excluded: chain 5 residue 50 LEU Chi-restraints excluded: chain 5 residue 61 VAL Chi-restraints excluded: chain 5 residue 73 ASP Chi-restraints excluded: chain 5 residue 90 ASP Chi-restraints excluded: chain 5 residue 137 TRP Chi-restraints excluded: chain 6 residue 18 VAL Chi-restraints excluded: chain 6 residue 31 VAL Chi-restraints excluded: chain 6 residue 80 VAL Chi-restraints excluded: chain 6 residue 90 ASP Chi-restraints excluded: chain 6 residue 92 ILE Chi-restraints excluded: chain 7 residue 3 ILE Chi-restraints excluded: chain 7 residue 17 ILE Chi-restraints excluded: chain 7 residue 81 LEU Chi-restraints excluded: chain 7 residue 116 ILE Chi-restraints excluded: chain 8 residue 17 ILE Chi-restraints excluded: chain 8 residue 18 VAL Chi-restraints excluded: chain 8 residue 48 ILE Chi-restraints excluded: chain 8 residue 76 ILE Chi-restraints excluded: chain 8 residue 95 GLU Chi-restraints excluded: chain 8 residue 104 SER Chi-restraints excluded: chain 8 residue 149 LEU Chi-restraints excluded: chain 9 residue 59 ILE Chi-restraints excluded: chain 9 residue 72 ILE Chi-restraints excluded: chain 9 residue 75 VAL Chi-restraints excluded: chain 9 residue 126 GLU Chi-restraints excluded: chain a residue 120 THR Chi-restraints excluded: chain a residue 130 THR Chi-restraints excluded: chain b residue 30 LEU Chi-restraints excluded: chain b residue 56 SER Chi-restraints excluded: chain b residue 61 VAL Chi-restraints excluded: chain b residue 120 THR Chi-restraints excluded: chain b residue 130 THR Chi-restraints excluded: chain b residue 134 ASN Chi-restraints excluded: chain b residue 138 GLU Chi-restraints excluded: chain c residue 27 VAL Chi-restraints excluded: chain c residue 59 ILE Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain c residue 135 LYS Chi-restraints excluded: chain c residue 138 GLU Chi-restraints excluded: chain c residue 148 ASN Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 72 ILE Chi-restraints excluded: chain d residue 92 ILE Chi-restraints excluded: chain e residue 75 VAL Chi-restraints excluded: chain f residue 31 VAL Chi-restraints excluded: chain f residue 90 ASP Chi-restraints excluded: chain f residue 152 SER Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 135 LYS Chi-restraints excluded: chain g residue 138 GLU Chi-restraints excluded: chain h residue 24 HIS Chi-restraints excluded: chain h residue 57 TRP Chi-restraints excluded: chain h residue 130 THR Chi-restraints excluded: chain h residue 146 MET Chi-restraints excluded: chain i residue 146 MET Chi-restraints excluded: chain j residue 66 LEU Chi-restraints excluded: chain j residue 86 THR Chi-restraints excluded: chain j residue 90 ASP Chi-restraints excluded: chain j residue 111 ILE Chi-restraints excluded: chain j residue 116 ILE Chi-restraints excluded: chain k residue 2 GLU Chi-restraints excluded: chain k residue 24 HIS Chi-restraints excluded: chain k residue 121 LEU Chi-restraints excluded: chain k residue 130 THR Chi-restraints excluded: chain l residue 18 VAL Chi-restraints excluded: chain l residue 72 ILE Chi-restraints excluded: chain l residue 86 THR Chi-restraints excluded: chain l residue 90 ASP Chi-restraints excluded: chain m residue 36 ASP Chi-restraints excluded: chain m residue 90 ASP Chi-restraints excluded: chain n residue 73 ASP Chi-restraints excluded: chain n residue 103 LEU Chi-restraints excluded: chain o residue 24 HIS Chi-restraints excluded: chain o residue 113 PHE Chi-restraints excluded: chain o residue 115 VAL Chi-restraints excluded: chain o residue 134 ASN Chi-restraints excluded: chain p residue 30 LEU Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 61 VAL Chi-restraints excluded: chain p residue 120 THR Chi-restraints excluded: chain p residue 130 THR Chi-restraints excluded: chain p residue 134 ASN Chi-restraints excluded: chain p residue 138 GLU Chi-restraints excluded: chain q residue 72 ILE Chi-restraints excluded: chain q residue 120 THR Chi-restraints excluded: chain r residue 31 VAL Chi-restraints excluded: chain r residue 75 VAL Chi-restraints excluded: chain r residue 138 GLU Chi-restraints excluded: chain s residue 24 HIS Chi-restraints excluded: chain s residue 47 ASP Chi-restraints excluded: chain s residue 115 VAL Chi-restraints excluded: chain s residue 134 ASN Chi-restraints excluded: chain t residue 115 VAL Chi-restraints excluded: chain t residue 145 GLU Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 48 ILE Chi-restraints excluded: chain u residue 59 ILE Chi-restraints excluded: chain u residue 104 SER Chi-restraints excluded: chain u residue 148 ASN Chi-restraints excluded: chain v residue 20 SER Chi-restraints excluded: chain v residue 49 THR Chi-restraints excluded: chain v residue 59 ILE Chi-restraints excluded: chain v residue 72 ILE Chi-restraints excluded: chain v residue 75 VAL Chi-restraints excluded: chain v residue 126 GLU Chi-restraints excluded: chain w residue 36 ASP Chi-restraints excluded: chain w residue 120 THR Chi-restraints excluded: chain w residue 130 THR Chi-restraints excluded: chain x residue 15 PHE Chi-restraints excluded: chain x residue 24 HIS Chi-restraints excluded: chain x residue 46 GLU Chi-restraints excluded: chain x residue 57 TRP Chi-restraints excluded: chain x residue 66 LEU Chi-restraints excluded: chain x residue 92 ILE Chi-restraints excluded: chain x residue 120 THR Chi-restraints excluded: chain x residue 123 GLN Chi-restraints excluded: chain x residue 134 ASN Chi-restraints excluded: chain x residue 148 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 437 optimal weight: 8.9990 chunk 567 optimal weight: 4.9990 chunk 760 optimal weight: 0.6980 chunk 218 optimal weight: 10.0000 chunk 658 optimal weight: 0.5980 chunk 105 optimal weight: 10.0000 chunk 198 optimal weight: 0.9990 chunk 715 optimal weight: 2.9990 chunk 299 optimal weight: 8.9990 chunk 734 optimal weight: 5.9990 chunk 90 optimal weight: 9.9990 overall best weight: 2.0586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 24 HIS ** F 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 148 ASN N 23 ASN ** Q 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 148 ASN ** Y 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 102 ASN 7 23 ASN a 41 HIS ** c 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 24 HIS ** g 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 148 ASN p 148 ASN u 148 ASN x 148 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3280 r_free = 0.3280 target = 0.111586 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3124 r_free = 0.3124 target = 0.100992 restraints weight = 109454.670| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3168 r_free = 0.3168 target = 0.103900 restraints weight = 61093.816| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3197 r_free = 0.3197 target = 0.105858 restraints weight = 38359.805| |-----------------------------------------------------------------------------| r_work (final): 0.3202 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8334 moved from start: 1.5469 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 71640 Z= 0.230 Angle : 0.601 11.075 96780 Z= 0.309 Chirality : 0.047 0.195 11220 Planarity : 0.004 0.044 12480 Dihedral : 4.209 22.976 9960 Min Nonbonded Distance : 2.133 Molprobity Statistics. All-atom Clashscore : 13.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.88 % Favored : 96.12 % Rotamer: Outliers : 4.51 % Allowed : 30.42 % Favored : 65.07 % 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: 0.71 (0.10), residues: 9120 helix: 1.14 (0.09), residues: 4320 sheet: -0.32 (0.12), residues: 2100 loop : 0.30 (0.13), residues: 2700 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP f 57 HIS 0.010 0.001 HIS n 24 PHE 0.035 0.002 PHE u 113 TYR 0.016 0.001 TYR 4 4 ARG 0.009 0.001 ARG N 44 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 30740.12 seconds wall clock time: 531 minutes 42.72 seconds (31902.72 seconds total)