Starting phenix.real_space_refine on Sun Mar 3 20:11:12 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8b11_15799/03_2024/8b11_15799.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8b11_15799/03_2024/8b11_15799.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.52 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8b11_15799/03_2024/8b11_15799.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8b11_15799/03_2024/8b11_15799.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8b11_15799/03_2024/8b11_15799.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8b11_15799/03_2024/8b11_15799.pdb" } resolution = 2.52 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= 0.000 sd= 0.003 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 840 5.16 5 C 96600 2.51 5 N 28620 2.21 5 O 31380 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 7": "OE1" <-> "OE2" Residue "A GLU 60": "OE1" <-> "OE2" Residue "C GLU 22": "OE1" <-> "OE2" Residue "C TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 83": "NH1" <-> "NH2" Residue "D GLU 32": "OE1" <-> "OE2" Residue "D GLU 89": "OE1" <-> "OE2" Residue "E GLU 13": "OE1" <-> "OE2" Residue "E GLU 22": "OE1" <-> "OE2" Residue "E GLU 53": "OE1" <-> "OE2" Residue "B GLU 7": "OE1" <-> "OE2" Residue "B GLU 60": "OE1" <-> "OE2" Residue "F GLU 22": "OE1" <-> "OE2" Residue "F TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 83": "NH1" <-> "NH2" Residue "G GLU 32": "OE1" <-> "OE2" Residue "G GLU 89": "OE1" <-> "OE2" Residue "H GLU 13": "OE1" <-> "OE2" Residue "H GLU 22": "OE1" <-> "OE2" Residue "H GLU 53": "OE1" <-> "OE2" Residue "I GLU 7": "OE1" <-> "OE2" Residue "I GLU 60": "OE1" <-> "OE2" Residue "J GLU 22": "OE1" <-> "OE2" Residue "J TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 83": "NH1" <-> "NH2" Residue "K GLU 32": "OE1" <-> "OE2" Residue "K GLU 89": "OE1" <-> "OE2" Residue "L GLU 13": "OE1" <-> "OE2" Residue "L GLU 22": "OE1" <-> "OE2" Residue "L GLU 53": "OE1" <-> "OE2" Residue "M GLU 7": "OE1" <-> "OE2" Residue "M GLU 60": "OE1" <-> "OE2" Residue "N GLU 22": "OE1" <-> "OE2" Residue "N TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 83": "NH1" <-> "NH2" Residue "O GLU 32": "OE1" <-> "OE2" Residue "O GLU 89": "OE1" <-> "OE2" Residue "P GLU 13": "OE1" <-> "OE2" Residue "P GLU 22": "OE1" <-> "OE2" Residue "P GLU 53": "OE1" <-> "OE2" Residue "Q GLU 7": "OE1" <-> "OE2" Residue "Q GLU 60": "OE1" <-> "OE2" Residue "R GLU 22": "OE1" <-> "OE2" Residue "R TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 83": "NH1" <-> "NH2" Residue "S GLU 32": "OE1" <-> "OE2" Residue "S GLU 89": "OE1" <-> "OE2" Residue "T GLU 13": "OE1" <-> "OE2" Residue "T GLU 22": "OE1" <-> "OE2" Residue "T GLU 53": "OE1" <-> "OE2" Residue "U GLU 7": "OE1" <-> "OE2" Residue "U GLU 60": "OE1" <-> "OE2" Residue "V GLU 22": "OE1" <-> "OE2" Residue "V TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 83": "NH1" <-> "NH2" Residue "W GLU 32": "OE1" <-> "OE2" Residue "W GLU 89": "OE1" <-> "OE2" Residue "X GLU 13": "OE1" <-> "OE2" Residue "X GLU 22": "OE1" <-> "OE2" Residue "X GLU 53": "OE1" <-> "OE2" Residue "Y GLU 7": "OE1" <-> "OE2" Residue "Y GLU 60": "OE1" <-> "OE2" Residue "Z GLU 22": "OE1" <-> "OE2" Residue "Z TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 83": "NH1" <-> "NH2" Residue "0 GLU 32": "OE1" <-> "OE2" Residue "0 GLU 89": "OE1" <-> "OE2" Residue "1 GLU 13": "OE1" <-> "OE2" Residue "1 GLU 22": "OE1" <-> "OE2" Residue "1 GLU 53": "OE1" <-> "OE2" Residue "2 GLU 7": "OE1" <-> "OE2" Residue "2 GLU 60": "OE1" <-> "OE2" Residue "3 GLU 22": "OE1" <-> "OE2" Residue "3 TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 83": "NH1" <-> "NH2" Residue "4 GLU 32": "OE1" <-> "OE2" Residue "4 GLU 89": "OE1" <-> "OE2" Residue "5 GLU 13": "OE1" <-> "OE2" Residue "5 GLU 22": "OE1" <-> "OE2" Residue "5 GLU 53": "OE1" <-> "OE2" Residue "6 GLU 7": "OE1" <-> "OE2" Residue "6 GLU 60": "OE1" <-> "OE2" Residue "7 GLU 22": "OE1" <-> "OE2" Residue "7 TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ARG 83": "NH1" <-> "NH2" Residue "8 GLU 32": "OE1" <-> "OE2" Residue "8 GLU 89": "OE1" <-> "OE2" Residue "9 GLU 13": "OE1" <-> "OE2" Residue "9 GLU 22": "OE1" <-> "OE2" Residue "9 GLU 53": "OE1" <-> "OE2" Residue "a GLU 7": "OE1" <-> "OE2" Residue "a GLU 60": "OE1" <-> "OE2" Residue "b GLU 22": "OE1" <-> "OE2" Residue "b TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 83": "NH1" <-> "NH2" Residue "c GLU 32": "OE1" <-> "OE2" Residue "c GLU 89": "OE1" <-> "OE2" Residue "d GLU 13": "OE1" <-> "OE2" Residue "d GLU 22": "OE1" <-> "OE2" Residue "d GLU 53": "OE1" <-> "OE2" Residue "e GLU 7": "OE1" <-> "OE2" Residue "e GLU 60": "OE1" <-> "OE2" Residue "f GLU 22": "OE1" <-> "OE2" Residue "f TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 83": "NH1" <-> "NH2" Residue "g GLU 32": "OE1" <-> "OE2" Residue "g GLU 89": "OE1" <-> "OE2" Residue "h GLU 13": "OE1" <-> "OE2" Residue "h GLU 22": "OE1" <-> "OE2" Residue "h GLU 53": "OE1" <-> "OE2" Residue "i GLU 7": "OE1" <-> "OE2" Residue "i GLU 60": "OE1" <-> "OE2" Residue "j GLU 22": "OE1" <-> "OE2" Residue "j TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 83": "NH1" <-> "NH2" Residue "k GLU 32": "OE1" <-> "OE2" Residue "k GLU 89": "OE1" <-> "OE2" Residue "l GLU 13": "OE1" <-> "OE2" Residue "l GLU 22": "OE1" <-> "OE2" Residue "l GLU 53": "OE1" <-> "OE2" Residue "m GLU 7": "OE1" <-> "OE2" Residue "m GLU 60": "OE1" <-> "OE2" Residue "n GLU 22": "OE1" <-> "OE2" Residue "n TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 83": "NH1" <-> "NH2" Residue "o GLU 32": "OE1" <-> "OE2" Residue "o GLU 89": "OE1" <-> "OE2" Residue "p GLU 13": "OE1" <-> "OE2" Residue "p GLU 22": "OE1" <-> "OE2" Residue "p GLU 53": "OE1" <-> "OE2" Residue "q GLU 7": "OE1" <-> "OE2" Residue "q GLU 60": "OE1" <-> "OE2" Residue "r GLU 22": "OE1" <-> "OE2" Residue "r TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 83": "NH1" <-> "NH2" Residue "s GLU 32": "OE1" <-> "OE2" Residue "s GLU 89": "OE1" <-> "OE2" Residue "t GLU 13": "OE1" <-> "OE2" Residue "t GLU 22": "OE1" <-> "OE2" Residue "t GLU 53": "OE1" <-> "OE2" Residue "u GLU 7": "OE1" <-> "OE2" Residue "u GLU 60": "OE1" <-> "OE2" Residue "v GLU 22": "OE1" <-> "OE2" Residue "v TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 83": "NH1" <-> "NH2" Residue "w GLU 32": "OE1" <-> "OE2" Residue "w GLU 89": "OE1" <-> "OE2" Residue "x GLU 13": "OE1" <-> "OE2" Residue "x GLU 22": "OE1" <-> "OE2" Residue "x GLU 53": "OE1" <-> "OE2" Residue "y GLU 7": "OE1" <-> "OE2" Residue "y GLU 60": "OE1" <-> "OE2" Residue "z GLU 22": "OE1" <-> "OE2" Residue "z TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ARG 83": "NH1" <-> "NH2" Residue "AA GLU 32": "OE1" <-> "OE2" Residue "AA GLU 89": "OE1" <-> "OE2" Residue "AB GLU 13": "OE1" <-> "OE2" Residue "AB GLU 22": "OE1" <-> "OE2" Residue "AB GLU 53": "OE1" <-> "OE2" Residue "AC GLU 7": "OE1" <-> "OE2" Residue "AC GLU 60": "OE1" <-> "OE2" Residue "AD GLU 22": "OE1" <-> "OE2" Residue "AD TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AD ARG 83": "NH1" <-> "NH2" Residue "AE GLU 32": "OE1" <-> "OE2" Residue "AE GLU 89": "OE1" <-> "OE2" Residue "AF GLU 13": "OE1" <-> "OE2" Residue "AF GLU 22": "OE1" <-> "OE2" Residue "AF GLU 53": "OE1" <-> "OE2" Residue "AG GLU 7": "OE1" <-> "OE2" Residue "AG GLU 60": "OE1" <-> "OE2" Residue "AH GLU 22": "OE1" <-> "OE2" Residue "AH TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AH ARG 83": "NH1" <-> "NH2" Residue "AI GLU 32": "OE1" <-> "OE2" Residue "AI GLU 89": "OE1" <-> "OE2" Residue "AJ GLU 13": "OE1" <-> "OE2" Residue "AJ GLU 22": "OE1" <-> "OE2" Residue "AJ GLU 53": "OE1" <-> "OE2" Residue "AK GLU 7": "OE1" <-> "OE2" Residue "AK GLU 60": "OE1" <-> "OE2" Residue "AL GLU 22": "OE1" <-> "OE2" Residue "AL TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AL ARG 83": "NH1" <-> "NH2" Residue "AM GLU 32": "OE1" <-> "OE2" Residue "AM GLU 89": "OE1" <-> "OE2" Residue "AN GLU 13": "OE1" <-> "OE2" Residue "AN GLU 22": "OE1" <-> "OE2" Residue "AN GLU 53": "OE1" <-> "OE2" Residue "AO GLU 7": "OE1" <-> "OE2" Residue "AO GLU 60": "OE1" <-> "OE2" Residue "AP GLU 22": "OE1" <-> "OE2" Residue "AP TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AP ARG 83": "NH1" <-> "NH2" Residue "AQ GLU 32": "OE1" <-> "OE2" Residue "AQ GLU 89": "OE1" <-> "OE2" Residue "AR GLU 13": "OE1" <-> "OE2" Residue "AR GLU 22": "OE1" <-> "OE2" Residue "AR GLU 53": "OE1" <-> "OE2" Residue "AS GLU 7": "OE1" <-> "OE2" Residue "AS GLU 60": "OE1" <-> "OE2" Residue "AT GLU 22": "OE1" <-> "OE2" Residue "AT TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AT ARG 83": "NH1" <-> "NH2" Residue "AU GLU 32": "OE1" <-> "OE2" Residue "AU GLU 89": "OE1" <-> "OE2" Residue "AV GLU 13": "OE1" <-> "OE2" Residue "AV GLU 22": "OE1" <-> "OE2" Residue "AV GLU 53": "OE1" <-> "OE2" Residue "AW GLU 7": "OE1" <-> "OE2" Residue "AW GLU 60": "OE1" <-> "OE2" Residue "AX GLU 22": "OE1" <-> "OE2" Residue "AX TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AX ARG 83": "NH1" <-> "NH2" Residue "AY GLU 32": "OE1" <-> "OE2" Residue "AY GLU 89": "OE1" <-> "OE2" Residue "AZ GLU 13": "OE1" <-> "OE2" Residue "AZ GLU 22": "OE1" <-> "OE2" Residue "AZ GLU 53": "OE1" <-> "OE2" Residue "A0 GLU 7": "OE1" <-> "OE2" Residue "A0 GLU 60": "OE1" <-> "OE2" Residue "A1 GLU 22": "OE1" <-> "OE2" Residue "A1 TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A1 ARG 83": "NH1" <-> "NH2" Residue "A2 GLU 32": "OE1" <-> "OE2" Residue "A2 GLU 89": "OE1" <-> "OE2" Residue "A3 GLU 13": "OE1" <-> "OE2" Residue "A3 GLU 22": "OE1" <-> "OE2" Residue "A3 GLU 53": "OE1" <-> "OE2" Residue "A4 GLU 7": "OE1" <-> "OE2" Residue "A4 GLU 60": "OE1" <-> "OE2" Residue "A5 GLU 22": "OE1" <-> "OE2" Residue "A5 TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A5 ARG 83": "NH1" <-> "NH2" Residue "A6 GLU 32": "OE1" <-> "OE2" Residue "A6 GLU 89": "OE1" <-> "OE2" Residue "A7 GLU 13": "OE1" <-> "OE2" Residue "A7 GLU 22": "OE1" <-> "OE2" Residue "A7 GLU 53": "OE1" <-> "OE2" Residue "A8 GLU 7": "OE1" <-> "OE2" Residue "A8 GLU 60": "OE1" <-> "OE2" Residue "A9 GLU 22": "OE1" <-> "OE2" Residue "A9 TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A9 ARG 83": "NH1" <-> "NH2" Residue "BA GLU 32": "OE1" <-> "OE2" Residue "BA GLU 89": "OE1" <-> "OE2" Residue "BB GLU 13": "OE1" <-> "OE2" Residue "BB GLU 22": "OE1" <-> "OE2" Residue "BB GLU 53": "OE1" <-> "OE2" Residue "BC GLU 7": "OE1" <-> "OE2" Residue "BC GLU 60": "OE1" <-> "OE2" Residue "BD GLU 22": "OE1" <-> "OE2" Residue "BD TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BD ARG 83": "NH1" <-> "NH2" Residue "BE GLU 32": "OE1" <-> "OE2" Residue "BE GLU 89": "OE1" <-> "OE2" Residue "BF GLU 13": "OE1" <-> "OE2" Residue "BF GLU 22": "OE1" <-> "OE2" Residue "BF GLU 53": "OE1" <-> "OE2" Residue "BG GLU 7": "OE1" <-> "OE2" Residue "BG GLU 60": "OE1" <-> "OE2" Residue "BH GLU 22": "OE1" <-> "OE2" Residue "BH TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BH ARG 83": "NH1" <-> "NH2" Residue "BI GLU 32": "OE1" <-> "OE2" Residue "BI GLU 89": "OE1" <-> "OE2" Residue "BJ GLU 13": "OE1" <-> "OE2" Residue "BJ GLU 22": "OE1" <-> "OE2" Residue "BJ GLU 53": "OE1" <-> "OE2" Residue "BK GLU 7": "OE1" <-> "OE2" Residue "BK GLU 60": "OE1" <-> "OE2" Residue "BL GLU 22": "OE1" <-> "OE2" Residue "BL TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BL ARG 83": "NH1" <-> "NH2" Residue "BM GLU 32": "OE1" <-> "OE2" Residue "BM GLU 89": "OE1" <-> "OE2" Residue "BN GLU 13": "OE1" <-> "OE2" Residue "BN GLU 22": "OE1" <-> "OE2" Residue "BN GLU 53": "OE1" <-> "OE2" Residue "BO GLU 7": "OE1" <-> "OE2" Residue "BO GLU 60": "OE1" <-> "OE2" Residue "BP GLU 22": "OE1" <-> "OE2" Residue "BP TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BP ARG 83": "NH1" <-> "NH2" Residue "BQ GLU 32": "OE1" <-> "OE2" Residue "BQ GLU 89": "OE1" <-> "OE2" Residue "BR GLU 13": "OE1" <-> "OE2" Residue "BR GLU 22": "OE1" <-> "OE2" Residue "BR GLU 53": "OE1" <-> "OE2" Residue "BS GLU 7": "OE1" <-> "OE2" Residue "BS GLU 60": "OE1" <-> "OE2" Residue "BT GLU 22": "OE1" <-> "OE2" Residue "BT TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BT ARG 83": "NH1" <-> "NH2" Residue "BU GLU 32": "OE1" <-> "OE2" Residue "BU GLU 89": "OE1" <-> "OE2" Residue "BV GLU 13": "OE1" <-> "OE2" Residue "BV GLU 22": "OE1" <-> "OE2" Residue "BV GLU 53": "OE1" <-> "OE2" Residue "BW GLU 7": "OE1" <-> "OE2" Residue "BW GLU 60": "OE1" <-> "OE2" Residue "BX GLU 22": "OE1" <-> "OE2" Residue "BX TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BX ARG 83": "NH1" <-> "NH2" Residue "BY GLU 32": "OE1" <-> "OE2" Residue "BY GLU 89": "OE1" <-> "OE2" Residue "BZ GLU 13": "OE1" <-> "OE2" Residue "BZ GLU 22": "OE1" <-> "OE2" Residue "BZ GLU 53": "OE1" <-> "OE2" Residue "B0 GLU 7": "OE1" <-> "OE2" Residue "B0 GLU 60": "OE1" <-> "OE2" Residue "B1 GLU 22": "OE1" <-> "OE2" Residue "B1 TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B1 ARG 83": "NH1" <-> "NH2" Residue "B2 GLU 32": "OE1" <-> "OE2" Residue "B2 GLU 89": "OE1" <-> "OE2" Residue "B3 GLU 13": "OE1" <-> "OE2" Residue "B3 GLU 22": "OE1" <-> "OE2" Residue "B3 GLU 53": "OE1" <-> "OE2" Residue "B4 GLU 7": "OE1" <-> "OE2" Residue "B4 GLU 60": "OE1" <-> "OE2" Residue "B5 GLU 22": "OE1" <-> "OE2" Residue "B5 TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B5 ARG 83": "NH1" <-> "NH2" Residue "B6 GLU 32": "OE1" <-> "OE2" Residue "B6 GLU 89": "OE1" <-> "OE2" Residue "B7 GLU 13": "OE1" <-> "OE2" Residue "B7 GLU 22": "OE1" <-> "OE2" Residue "B7 GLU 53": "OE1" <-> "OE2" Residue "B8 GLU 7": "OE1" <-> "OE2" Residue "B8 GLU 60": "OE1" <-> "OE2" Residue "B9 GLU 22": "OE1" <-> "OE2" Residue "B9 TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B9 ARG 83": "NH1" <-> "NH2" Residue "CA GLU 32": "OE1" <-> "OE2" Residue "CA GLU 89": "OE1" <-> "OE2" Residue "CB GLU 13": "OE1" <-> "OE2" Residue "CB GLU 22": "OE1" <-> "OE2" Residue "CB GLU 53": "OE1" <-> "OE2" Residue "CC GLU 7": "OE1" <-> "OE2" Residue "CC GLU 60": "OE1" <-> "OE2" Residue "CD GLU 22": "OE1" <-> "OE2" Residue "CD TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CD ARG 83": "NH1" <-> "NH2" Residue "CE GLU 32": "OE1" <-> "OE2" Residue "CE GLU 89": "OE1" <-> "OE2" Residue "CF GLU 13": "OE1" <-> "OE2" Residue "CF GLU 22": "OE1" <-> "OE2" Residue "CF GLU 53": "OE1" <-> "OE2" Residue "CG GLU 7": "OE1" <-> "OE2" Residue "CG GLU 60": "OE1" <-> "OE2" Residue "CH GLU 22": "OE1" <-> "OE2" Residue "CH TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CH ARG 83": "NH1" <-> "NH2" Residue "CI GLU 32": "OE1" <-> "OE2" Residue "CI GLU 89": "OE1" <-> "OE2" Residue "CJ GLU 13": "OE1" <-> "OE2" Residue "CJ GLU 22": "OE1" <-> "OE2" Residue "CJ GLU 53": "OE1" <-> "OE2" Residue "CK GLU 7": "OE1" <-> "OE2" Residue "CK GLU 60": "OE1" <-> "OE2" Residue "CL GLU 22": "OE1" <-> "OE2" Residue "CL TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CL ARG 83": "NH1" <-> "NH2" Residue "CM GLU 32": "OE1" <-> "OE2" Residue "CM GLU 89": "OE1" <-> "OE2" Residue "CN GLU 13": "OE1" <-> "OE2" Residue "CN GLU 22": "OE1" <-> "OE2" Residue "CN GLU 53": "OE1" <-> "OE2" Residue "CO GLU 7": "OE1" <-> "OE2" Residue "CO GLU 60": "OE1" <-> "OE2" Residue "CP GLU 22": "OE1" <-> "OE2" Residue "CP TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CP ARG 83": "NH1" <-> "NH2" Residue "CQ GLU 32": "OE1" <-> "OE2" Residue "CQ GLU 89": "OE1" <-> "OE2" Residue "CR GLU 13": "OE1" <-> "OE2" Residue "CR GLU 22": "OE1" <-> "OE2" Residue "CR GLU 53": "OE1" <-> "OE2" Residue "CS GLU 7": "OE1" <-> "OE2" Residue "CS GLU 60": "OE1" <-> "OE2" Residue "CT GLU 22": "OE1" <-> "OE2" Residue "CT TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CT ARG 83": "NH1" <-> "NH2" Residue "CU GLU 32": "OE1" <-> "OE2" Residue "CU GLU 89": "OE1" <-> "OE2" Residue "CV GLU 13": "OE1" <-> "OE2" Residue "CV GLU 22": "OE1" <-> "OE2" Residue "CV GLU 53": "OE1" <-> "OE2" Residue "CW GLU 7": "OE1" <-> "OE2" Residue "CW GLU 60": "OE1" <-> "OE2" Residue "CX GLU 22": "OE1" <-> "OE2" Residue "CX TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CX ARG 83": "NH1" <-> "NH2" Residue "CY GLU 32": "OE1" <-> "OE2" Residue "CY GLU 89": "OE1" <-> "OE2" Residue "CZ GLU 13": "OE1" <-> "OE2" Residue "CZ GLU 22": "OE1" <-> "OE2" Residue "CZ GLU 53": "OE1" <-> "OE2" Residue "C0 GLU 7": "OE1" <-> "OE2" Residue "C0 GLU 60": "OE1" <-> "OE2" Residue "C1 GLU 22": "OE1" <-> "OE2" Residue "C1 TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C1 ARG 83": "NH1" <-> "NH2" Residue "C2 GLU 32": "OE1" <-> "OE2" Residue "C2 GLU 89": "OE1" <-> "OE2" Residue "C3 GLU 13": "OE1" <-> "OE2" Residue "C3 GLU 22": "OE1" <-> "OE2" Residue "C3 GLU 53": "OE1" <-> "OE2" Residue "C4 GLU 7": "OE1" <-> "OE2" Residue "C4 GLU 60": "OE1" <-> "OE2" Residue "C5 GLU 22": "OE1" <-> "OE2" Residue "C5 TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C5 ARG 83": "NH1" <-> "NH2" Residue "C6 GLU 32": "OE1" <-> "OE2" Residue "C6 GLU 89": "OE1" <-> "OE2" Residue "C7 GLU 13": "OE1" <-> "OE2" Residue "C7 GLU 22": "OE1" <-> "OE2" Residue "C7 GLU 53": "OE1" <-> "OE2" Residue "C8 GLU 7": "OE1" <-> "OE2" Residue "C8 GLU 60": "OE1" <-> "OE2" Residue "C9 GLU 22": "OE1" <-> "OE2" Residue "C9 TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C9 ARG 83": "NH1" <-> "NH2" Residue "DA GLU 32": "OE1" <-> "OE2" Residue "DA GLU 89": "OE1" <-> "OE2" Residue "DB GLU 13": "OE1" <-> "OE2" Residue "DB GLU 22": "OE1" <-> "OE2" Residue "DB GLU 53": "OE1" <-> "OE2" Residue "DC GLU 7": "OE1" <-> "OE2" Residue "DC GLU 60": "OE1" <-> "OE2" Residue "DD GLU 22": "OE1" <-> "OE2" Residue "DD TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DD ARG 83": "NH1" <-> "NH2" Residue "DE GLU 32": "OE1" <-> "OE2" Residue "DE GLU 89": "OE1" <-> "OE2" Residue "DF GLU 13": "OE1" <-> "OE2" Residue "DF GLU 22": "OE1" <-> "OE2" Residue "DF GLU 53": "OE1" <-> "OE2" Residue "DG GLU 7": "OE1" <-> "OE2" Residue "DG GLU 60": "OE1" <-> "OE2" Residue "DH GLU 22": "OE1" <-> "OE2" Residue "DH TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DH ARG 83": "NH1" <-> "NH2" Residue "DI GLU 32": "OE1" <-> "OE2" Residue "DI GLU 89": "OE1" <-> "OE2" Residue "DJ GLU 13": "OE1" <-> "OE2" Residue "DJ GLU 22": "OE1" <-> "OE2" Residue "DJ GLU 53": "OE1" <-> "OE2" Residue "DK GLU 7": "OE1" <-> "OE2" Residue "DK GLU 60": "OE1" <-> "OE2" Residue "DL GLU 22": "OE1" <-> "OE2" Residue "DL TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DL ARG 83": "NH1" <-> "NH2" Residue "DM GLU 32": "OE1" <-> "OE2" Residue "DM GLU 89": "OE1" <-> "OE2" Residue "DN GLU 13": "OE1" <-> "OE2" Residue "DN GLU 22": "OE1" <-> "OE2" Residue "DN GLU 53": "OE1" <-> "OE2" Residue "DO GLU 7": "OE1" <-> "OE2" Residue "DO GLU 60": "OE1" <-> "OE2" Residue "DP GLU 22": "OE1" <-> "OE2" Residue "DP TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DP ARG 83": "NH1" <-> "NH2" Residue "DQ GLU 32": "OE1" <-> "OE2" Residue "DQ GLU 89": "OE1" <-> "OE2" Residue "DR GLU 13": "OE1" <-> "OE2" Residue "DR GLU 22": "OE1" <-> "OE2" Residue "DR GLU 53": "OE1" <-> "OE2" Residue "DS GLU 7": "OE1" <-> "OE2" Residue "DS GLU 60": "OE1" <-> "OE2" Residue "DT GLU 22": "OE1" <-> "OE2" Residue "DT TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DT ARG 83": "NH1" <-> "NH2" Residue "DU GLU 32": "OE1" <-> "OE2" Residue "DU GLU 89": "OE1" <-> "OE2" Residue "DV GLU 13": "OE1" <-> "OE2" Residue "DV GLU 22": "OE1" <-> "OE2" Residue "DV GLU 53": "OE1" <-> "OE2" Residue "DW GLU 7": "OE1" <-> "OE2" Residue "DW GLU 60": "OE1" <-> "OE2" Residue "DX GLU 22": "OE1" <-> "OE2" Residue "DX TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DX ARG 83": "NH1" <-> "NH2" Residue "DY GLU 32": "OE1" <-> "OE2" Residue "DY GLU 89": "OE1" <-> "OE2" Residue "DZ GLU 13": "OE1" <-> "OE2" Residue "DZ GLU 22": "OE1" <-> "OE2" Residue "DZ GLU 53": "OE1" <-> "OE2" Residue "D0 GLU 7": "OE1" <-> "OE2" Residue "D0 GLU 60": "OE1" <-> "OE2" Residue "D1 GLU 22": "OE1" <-> "OE2" Residue "D1 TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D1 ARG 83": "NH1" <-> "NH2" Residue "D2 GLU 32": "OE1" <-> "OE2" Residue "D2 GLU 89": "OE1" <-> "OE2" Residue "D3 GLU 13": "OE1" <-> "OE2" Residue "D3 GLU 22": "OE1" <-> "OE2" Residue "D3 GLU 53": "OE1" <-> "OE2" Residue "D4 GLU 7": "OE1" <-> "OE2" Residue "D4 GLU 60": "OE1" <-> "OE2" Residue "D5 GLU 22": "OE1" <-> "OE2" Residue "D5 TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D5 ARG 83": "NH1" <-> "NH2" Residue "D6 GLU 32": "OE1" <-> "OE2" Residue "D6 GLU 89": "OE1" <-> "OE2" Residue "D7 GLU 13": "OE1" <-> "OE2" Residue "D7 GLU 22": "OE1" <-> "OE2" Residue "D7 GLU 53": "OE1" <-> "OE2" Residue "D8 GLU 7": "OE1" <-> "OE2" Residue "D8 GLU 60": "OE1" <-> "OE2" Residue "D9 GLU 22": "OE1" <-> "OE2" Residue "D9 TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D9 ARG 83": "NH1" <-> "NH2" Residue "EA GLU 32": "OE1" <-> "OE2" Residue "EA GLU 89": "OE1" <-> "OE2" Residue "EB GLU 13": "OE1" <-> "OE2" Residue "EB GLU 22": "OE1" <-> "OE2" Residue "EB GLU 53": "OE1" <-> "OE2" Residue "EC GLU 7": "OE1" <-> "OE2" Residue "EC GLU 60": "OE1" <-> "OE2" Residue "ED GLU 22": "OE1" <-> "OE2" Residue "ED TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "ED ARG 83": "NH1" <-> "NH2" Residue "EE GLU 32": "OE1" <-> "OE2" Residue "EE GLU 89": "OE1" <-> "OE2" Residue "EF GLU 13": "OE1" <-> "OE2" Residue "EF GLU 22": "OE1" <-> "OE2" Residue "EF GLU 53": "OE1" <-> "OE2" Residue "EG GLU 7": "OE1" <-> "OE2" Residue "EG GLU 60": "OE1" <-> "OE2" Residue "EH GLU 22": "OE1" <-> "OE2" Residue "EH TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EH ARG 83": "NH1" <-> "NH2" Residue "EI GLU 32": "OE1" <-> "OE2" Residue "EI GLU 89": "OE1" <-> "OE2" Residue "EJ GLU 13": "OE1" <-> "OE2" Residue "EJ GLU 22": "OE1" <-> "OE2" Residue "EJ GLU 53": "OE1" <-> "OE2" Residue "EK GLU 7": "OE1" <-> "OE2" Residue "EK GLU 60": "OE1" <-> "OE2" Residue "EL GLU 22": "OE1" <-> "OE2" Residue "EL TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EL ARG 83": "NH1" <-> "NH2" Residue "EM GLU 32": "OE1" <-> "OE2" Residue "EM GLU 89": "OE1" <-> "OE2" Residue "EN GLU 13": "OE1" <-> "OE2" Residue "EN GLU 22": "OE1" <-> "OE2" Residue "EN GLU 53": "OE1" <-> "OE2" Residue "EO GLU 7": "OE1" <-> "OE2" Residue "EO GLU 60": "OE1" <-> "OE2" Residue "EP GLU 22": "OE1" <-> "OE2" Residue "EP TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EP ARG 83": "NH1" <-> "NH2" Residue "EQ GLU 32": "OE1" <-> "OE2" Residue "EQ GLU 89": "OE1" <-> "OE2" Residue "ER GLU 13": "OE1" <-> "OE2" Residue "ER GLU 22": "OE1" <-> "OE2" Residue "ER GLU 53": "OE1" <-> "OE2" Residue "ES GLU 7": "OE1" <-> "OE2" Residue "ES GLU 60": "OE1" <-> "OE2" Residue "ET GLU 22": "OE1" <-> "OE2" Residue "ET TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "ET ARG 83": "NH1" <-> "NH2" Residue "EU GLU 32": "OE1" <-> "OE2" Residue "EU GLU 89": "OE1" <-> "OE2" Residue "EV GLU 13": "OE1" <-> "OE2" Residue "EV GLU 22": "OE1" <-> "OE2" Residue "EV GLU 53": "OE1" <-> "OE2" Residue "EW GLU 7": "OE1" <-> "OE2" Residue "EW GLU 60": "OE1" <-> "OE2" Residue "EX GLU 22": "OE1" <-> "OE2" Residue "EX TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EX ARG 83": "NH1" <-> "NH2" Residue "EY GLU 32": "OE1" <-> "OE2" Residue "EY GLU 89": "OE1" <-> "OE2" Residue "EZ GLU 13": "OE1" <-> "OE2" Residue "EZ GLU 22": "OE1" <-> "OE2" Residue "EZ GLU 53": "OE1" <-> "OE2" Residue "E0 GLU 7": "OE1" <-> "OE2" Residue "E0 GLU 60": "OE1" <-> "OE2" Residue "E1 GLU 22": "OE1" <-> "OE2" Residue "E1 TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E1 ARG 83": "NH1" <-> "NH2" Residue "E2 GLU 32": "OE1" <-> "OE2" Residue "E2 GLU 89": "OE1" <-> "OE2" Residue "E3 GLU 13": "OE1" <-> "OE2" Residue "E3 GLU 22": "OE1" <-> "OE2" Residue "E3 GLU 53": "OE1" <-> "OE2" Residue "E4 GLU 7": "OE1" <-> "OE2" Residue "E4 GLU 60": "OE1" <-> "OE2" Residue "E5 GLU 22": "OE1" <-> "OE2" Residue "E5 TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E5 ARG 83": "NH1" <-> "NH2" Residue "E6 GLU 32": "OE1" <-> "OE2" Residue "E6 GLU 89": "OE1" <-> "OE2" Residue "E7 GLU 13": "OE1" <-> "OE2" Residue "E7 GLU 22": "OE1" <-> "OE2" Residue "E7 GLU 53": "OE1" <-> "OE2" Time to flip residues: 0.39s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 157440 Number of models: 1 Model: "" Number of chains: 480 Chain: "A" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "C" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "D" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "E" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "A" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "C" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "D" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "E" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "B" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "F" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "G" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "H" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "B" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "F" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "G" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "H" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "I" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "J" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "K" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "L" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "I" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "J" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "K" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "L" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "M" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "N" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "O" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "P" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "M" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "N" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "O" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "P" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "Q" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "R" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "S" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "T" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "Q" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "R" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "S" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "T" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "U" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "V" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "W" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "X" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "U" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "V" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "W" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "X" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "Y" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "Z" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "0" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "1" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "Y" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "Z" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "0" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "1" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "2" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "3" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "4" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "5" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "2" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "3" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "4" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "5" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "6" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "7" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "8" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "9" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "6" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "7" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "8" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "9" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "a" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "b" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "c" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "d" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "a" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "b" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "c" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "d" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "e" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "f" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "g" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "h" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "e" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "f" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "g" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "h" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "i" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "j" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "k" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "l" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "i" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "j" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "k" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "l" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "m" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "n" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "o" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "p" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "m" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "n" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "o" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "p" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "q" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "r" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "s" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "t" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "q" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "r" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "s" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "t" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "u" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "v" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "w" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "x" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "u" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "v" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "w" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "x" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "y" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "z" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AA" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AB" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "y" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "z" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "AA" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "AB" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "AC" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "AD" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AE" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AF" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AC" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "AD" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "AE" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "AF" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "AG" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "AH" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AI" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AJ" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AG" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "AH" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "AI" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "AJ" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "AK" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "AL" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AM" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AN" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AK" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "AL" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "AM" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "AN" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "AO" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "AP" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AQ" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AR" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AO" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "AP" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "AQ" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "AR" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "AS" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "AT" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AU" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AV" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AS" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "AT" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "AU" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "AV" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "AW" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "AX" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AY" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AZ" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AW" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "AX" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "AY" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "AZ" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "A0" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "A1" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "A2" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "A3" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "A0" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "A1" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "A2" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "A3" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "A4" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "A5" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "A6" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "A7" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "A4" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "A5" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "A6" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "A7" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "A8" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "A9" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BA" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BB" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "A8" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "A9" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "BA" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "BB" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "BC" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "BD" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BE" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BF" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BC" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "BD" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "BE" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "BF" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "BG" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "BH" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BI" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BJ" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BG" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "BH" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "BI" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "BJ" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "BK" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "BL" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BM" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BN" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BK" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "BL" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "BM" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "BN" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "BO" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "BP" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BQ" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BR" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BO" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "BP" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "BQ" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "BR" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "BS" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "BT" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BU" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BV" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BS" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "BT" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "BU" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "BV" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "BW" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "BX" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BY" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BZ" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BW" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "BX" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "BY" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "BZ" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "B0" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "B1" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "B2" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "B3" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "B0" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "B1" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "B2" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "B3" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "B4" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "B5" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "B6" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "B7" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "B4" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "B5" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "B6" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "B7" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "B8" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "B9" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CA" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CB" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "B8" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "B9" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "CA" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "CB" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "CC" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "CD" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CE" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CF" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CC" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "CD" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "CE" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "CF" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "CG" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "CH" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CI" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CJ" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CG" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "CH" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "CI" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "CJ" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "CK" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "CL" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CM" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CN" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CK" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "CL" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "CM" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "CN" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "CO" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "CP" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CQ" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CR" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CO" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "CP" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "CQ" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "CR" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "CS" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "CT" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CU" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CV" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CS" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "CT" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "CU" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "CV" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "CW" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "CX" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CY" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CZ" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CW" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "CX" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "CY" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "CZ" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "C0" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "C1" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "C2" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "C3" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "C0" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "C1" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "C2" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "C3" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "C4" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "C5" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "C6" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "C7" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "C4" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "C5" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "C6" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "C7" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "C8" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "C9" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "DA" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "DB" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "C8" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "C9" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "DA" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "DB" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "DC" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "DD" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "DE" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "DF" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "DC" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "DD" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "DE" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "DF" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "DG" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "DH" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "DI" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "DJ" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "DG" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "DH" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "DI" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "DJ" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "DK" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "DL" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "DM" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "DN" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "DK" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "DL" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "DM" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "DN" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "DO" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "DP" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "DQ" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "DR" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "DO" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "DP" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "DQ" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "DR" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "DS" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "DT" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "DU" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "DV" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "DS" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "DT" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "DU" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "DV" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "DW" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "DX" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "DY" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "DZ" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "DW" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "DX" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "DY" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "DZ" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "D0" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "D1" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "D2" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "D3" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "D0" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "D1" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "D2" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "D3" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "D4" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "D5" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "D6" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "D7" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "D4" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "D5" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "D6" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "D7" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "D8" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "D9" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "EA" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "EB" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "D8" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "D9" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "EA" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "EB" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "EC" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "ED" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "EE" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "EF" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "EC" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "ED" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "EE" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "EF" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "EG" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "EH" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "EI" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "EJ" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "EG" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "EH" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "EI" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "EJ" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "EK" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "EL" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "EM" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "EN" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "EK" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "EL" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "EM" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "EN" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "EO" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "EP" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "EQ" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "ER" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "EO" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "EP" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "EQ" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "ER" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "ES" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "ET" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "EU" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "EV" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "ES" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "ET" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "EU" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "EV" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "EW" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "EX" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "EY" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "EZ" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "EW" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "EX" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "EY" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "EZ" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "E0" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "E1" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "E2" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "E3" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "E0" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "E1" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "E2" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "E3" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "E4" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "E5" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "E6" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "E7" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "E4" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "E5" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "E6" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "E7" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Residues with excluded nonbonded symmetry interactions: 240 residue: pdb=" N ALA A 17 " occ=0.85 ... (3 atoms not shown) pdb=" CB ALA A 17 " occ=0.85 residue: pdb=" N ASP A 18 " occ=0.79 ... (6 atoms not shown) pdb=" OD2 ASP A 18 " occ=0.79 residue: pdb=" N MET A 19 " occ=0.94 ... (6 atoms not shown) pdb=" CE MET A 19 " occ=0.94 residue: pdb=" N HIS A 21 " occ=0.86 ... (8 atoms not shown) pdb=" NE2 HIS A 21 " occ=0.86 residue: pdb=" N ALA B 17 " occ=0.85 ... (3 atoms not shown) pdb=" CB ALA B 17 " occ=0.85 residue: pdb=" N ASP B 18 " occ=0.79 ... (6 atoms not shown) pdb=" OD2 ASP B 18 " occ=0.79 residue: pdb=" N MET B 19 " occ=0.94 ... (6 atoms not shown) pdb=" CE MET B 19 " occ=0.94 residue: pdb=" N HIS B 21 " occ=0.86 ... (8 atoms not shown) pdb=" NE2 HIS B 21 " occ=0.86 residue: pdb=" N ALA I 17 " occ=0.85 ... (3 atoms not shown) pdb=" CB ALA I 17 " occ=0.85 residue: pdb=" N ASP I 18 " occ=0.79 ... (6 atoms not shown) pdb=" OD2 ASP I 18 " occ=0.79 residue: pdb=" N MET I 19 " occ=0.94 ... (6 atoms not shown) pdb=" CE MET I 19 " occ=0.94 residue: pdb=" N HIS I 21 " occ=0.86 ... (8 atoms not shown) pdb=" NE2 HIS I 21 " occ=0.86 ... (remaining 228 not shown) Time building chain proxies: 62.67, per 1000 atoms: 0.40 Number of scatterers: 157440 At special positions: 0 Unit cell: (248.469, 248.469, 248.469, 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 840 16.00 O 31380 8.00 N 28620 7.00 C 96600 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: 47.03 Conformation dependent library (CDL) restraints added in 21.8 seconds 41880 Ramachandran restraints generated. 20940 Oldfield, 0 Emsley, 20940 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 37680 Finding SS restraints... Secondary structure from input PDB file: 660 helices and 240 sheets defined 36.7% alpha, 32.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 13.89 Creating SS restraints... Processing helix chain 'A' and resid 16 through 20 Processing helix chain 'A' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLU A 60 " --> pdb=" O SER A 56 " (cutoff:3.500A) Processing helix chain 'C' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALA C 20 " --> pdb=" O GLY C 16 " (cutoff:3.500A) Processing helix chain 'C' and resid 53 through 69 Processing helix chain 'C' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILE C 91 " --> pdb=" O GLU C 87 " (cutoff:3.500A) Processing helix chain 'D' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALA D 20 " --> pdb=" O GLY D 16 " (cutoff:3.500A) Processing helix chain 'D' and resid 53 through 69 Processing helix chain 'D' and resid 85 through 91 Processing helix chain 'E' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALA E 20 " --> pdb=" O GLY E 16 " (cutoff:3.500A) Processing helix chain 'E' and resid 53 through 69 Processing helix chain 'E' and resid 87 through 92 Processing helix chain 'B' and resid 16 through 20 Processing helix chain 'B' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLU B 60 " --> pdb=" O SER B 56 " (cutoff:3.500A) Processing helix chain 'F' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALA F 20 " --> pdb=" O GLY F 16 " (cutoff:3.500A) Processing helix chain 'F' and resid 53 through 69 Processing helix chain 'F' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILE F 91 " --> pdb=" O GLU F 87 " (cutoff:3.500A) Processing helix chain 'G' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALA G 20 " --> pdb=" O GLY G 16 " (cutoff:3.500A) Processing helix chain 'G' and resid 53 through 69 Processing helix chain 'G' and resid 85 through 91 Processing helix chain 'H' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALA H 20 " --> pdb=" O GLY H 16 " (cutoff:3.500A) Processing helix chain 'H' and resid 53 through 69 Processing helix chain 'H' and resid 87 through 92 Processing helix chain 'I' and resid 16 through 20 Processing helix chain 'I' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLU I 60 " --> pdb=" O SER I 56 " (cutoff:3.500A) Processing helix chain 'J' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALA J 20 " --> pdb=" O GLY J 16 " (cutoff:3.500A) Processing helix chain 'J' and resid 53 through 69 Processing helix chain 'J' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILE J 91 " --> pdb=" O GLU J 87 " (cutoff:3.500A) Processing helix chain 'K' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALA K 20 " --> pdb=" O GLY K 16 " (cutoff:3.500A) Processing helix chain 'K' and resid 53 through 69 Processing helix chain 'K' and resid 85 through 91 Processing helix chain 'L' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALA L 20 " --> pdb=" O GLY L 16 " (cutoff:3.500A) Processing helix chain 'L' and resid 53 through 69 Processing helix chain 'L' and resid 87 through 92 Processing helix chain 'M' and resid 16 through 20 Processing helix chain 'M' and resid 56 through 62 removed outlier: 3.968A pdb=" N GLU M 60 " --> pdb=" O SER M 56 " (cutoff:3.500A) Processing helix chain 'N' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALA N 20 " --> pdb=" O GLY N 16 " (cutoff:3.500A) Processing helix chain 'N' and resid 53 through 69 Processing helix chain 'N' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILE N 91 " --> pdb=" O GLU N 87 " (cutoff:3.500A) Processing helix chain 'O' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALA O 20 " --> pdb=" O GLY O 16 " (cutoff:3.500A) Processing helix chain 'O' and resid 53 through 69 Processing helix chain 'O' and resid 85 through 91 Processing helix chain 'P' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALA P 20 " --> pdb=" O GLY P 16 " (cutoff:3.500A) Processing helix chain 'P' and resid 53 through 69 Processing helix chain 'P' and resid 87 through 92 Processing helix chain 'Q' and resid 16 through 20 Processing helix chain 'Q' and resid 56 through 62 removed outlier: 3.968A pdb=" N GLU Q 60 " --> pdb=" O SER Q 56 " (cutoff:3.500A) Processing helix chain 'R' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALA R 20 " --> pdb=" O GLY R 16 " (cutoff:3.500A) Processing helix chain 'R' and resid 53 through 69 Processing helix chain 'R' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILE R 91 " --> pdb=" O GLU R 87 " (cutoff:3.500A) Processing helix chain 'S' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALA S 20 " --> pdb=" O GLY S 16 " (cutoff:3.500A) Processing helix chain 'S' and resid 53 through 69 Processing helix chain 'S' and resid 85 through 91 Processing helix chain 'T' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALA T 20 " --> pdb=" O GLY T 16 " (cutoff:3.500A) Processing helix chain 'T' and resid 53 through 69 Processing helix chain 'T' and resid 87 through 92 Processing helix chain 'U' and resid 16 through 20 Processing helix chain 'U' and resid 56 through 62 removed outlier: 3.968A pdb=" N GLU U 60 " --> pdb=" O SER U 56 " (cutoff:3.500A) Processing helix chain 'V' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALA V 20 " --> pdb=" O GLY V 16 " (cutoff:3.500A) Processing helix chain 'V' and resid 53 through 69 Processing helix chain 'V' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILE V 91 " --> pdb=" O GLU V 87 " (cutoff:3.500A) Processing helix chain 'W' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALA W 20 " --> pdb=" O GLY W 16 " (cutoff:3.500A) Processing helix chain 'W' and resid 53 through 69 Processing helix chain 'W' and resid 85 through 91 Processing helix chain 'X' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALA X 20 " --> pdb=" O GLY X 16 " (cutoff:3.500A) Processing helix chain 'X' and resid 53 through 69 Processing helix chain 'X' and resid 87 through 92 Processing helix chain 'Y' and resid 16 through 20 Processing helix chain 'Y' and resid 56 through 62 removed outlier: 3.968A pdb=" N GLU Y 60 " --> pdb=" O SER Y 56 " (cutoff:3.500A) Processing helix chain 'Z' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALA Z 20 " --> pdb=" O GLY Z 16 " (cutoff:3.500A) Processing helix chain 'Z' and resid 53 through 69 Processing helix chain 'Z' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILE Z 91 " --> pdb=" O GLU Z 87 " (cutoff:3.500A) Processing helix chain '0' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALA 0 20 " --> pdb=" O GLY 0 16 " (cutoff:3.500A) Processing helix chain '0' and resid 53 through 69 Processing helix chain '0' and resid 85 through 91 Processing helix chain '1' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALA 1 20 " --> pdb=" O GLY 1 16 " (cutoff:3.500A) Processing helix chain '1' and resid 53 through 69 Processing helix chain '1' and resid 87 through 92 Processing helix chain '2' and resid 16 through 20 Processing helix chain '2' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLU 2 60 " --> pdb=" O SER 2 56 " (cutoff:3.500A) Processing helix chain '3' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALA 3 20 " --> pdb=" O GLY 3 16 " (cutoff:3.500A) Processing helix chain '3' and resid 53 through 69 Processing helix chain '3' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILE 3 91 " --> pdb=" O GLU 3 87 " (cutoff:3.500A) Processing helix chain '4' and resid 16 through 31 removed outlier: 3.753A pdb=" N ALA 4 20 " --> pdb=" O GLY 4 16 " (cutoff:3.500A) Processing helix chain '4' and resid 53 through 69 Processing helix chain '4' and resid 85 through 91 Processing helix chain '5' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALA 5 20 " --> pdb=" O GLY 5 16 " (cutoff:3.500A) Processing helix chain '5' and resid 53 through 69 Processing helix chain '5' and resid 87 through 92 Processing helix chain '6' and resid 16 through 20 Processing helix chain '6' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLU 6 60 " --> pdb=" O SER 6 56 " (cutoff:3.500A) Processing helix chain '7' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALA 7 20 " --> pdb=" O GLY 7 16 " (cutoff:3.500A) Processing helix chain '7' and resid 53 through 69 Processing helix chain '7' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILE 7 91 " --> pdb=" O GLU 7 87 " (cutoff:3.500A) Processing helix chain '8' and resid 16 through 31 removed outlier: 3.753A pdb=" N ALA 8 20 " --> pdb=" O GLY 8 16 " (cutoff:3.500A) Processing helix chain '8' and resid 53 through 69 Processing helix chain '8' and resid 85 through 91 Processing helix chain '9' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALA 9 20 " --> pdb=" O GLY 9 16 " (cutoff:3.500A) Processing helix chain '9' and resid 53 through 69 Processing helix chain '9' and resid 87 through 92 Processing helix chain 'a' and resid 16 through 20 Processing helix chain 'a' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLU a 60 " --> pdb=" O SER a 56 " (cutoff:3.500A) Processing helix chain 'b' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALA b 20 " --> pdb=" O GLY b 16 " (cutoff:3.500A) Processing helix chain 'b' and resid 53 through 69 Processing helix chain 'b' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILE b 91 " --> pdb=" O GLU b 87 " (cutoff:3.500A) Processing helix chain 'c' and resid 16 through 31 removed outlier: 3.753A pdb=" N ALA c 20 " --> pdb=" O GLY c 16 " (cutoff:3.500A) Processing helix chain 'c' and resid 53 through 69 Processing helix chain 'c' and resid 85 through 91 Processing helix chain 'd' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALA d 20 " --> pdb=" O GLY d 16 " (cutoff:3.500A) Processing helix chain 'd' and resid 53 through 69 Processing helix chain 'd' and resid 87 through 92 Processing helix chain 'e' and resid 16 through 20 Processing helix chain 'e' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLU e 60 " --> pdb=" O SER e 56 " (cutoff:3.500A) Processing helix chain 'f' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALA f 20 " --> pdb=" O GLY f 16 " (cutoff:3.500A) Processing helix chain 'f' and resid 53 through 69 Processing helix chain 'f' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILE f 91 " --> pdb=" O GLU f 87 " (cutoff:3.500A) Processing helix chain 'g' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALA g 20 " --> pdb=" O GLY g 16 " (cutoff:3.500A) Processing helix chain 'g' and resid 53 through 69 Processing helix chain 'g' and resid 85 through 91 Processing helix chain 'h' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALA h 20 " --> pdb=" O GLY h 16 " (cutoff:3.500A) Processing helix chain 'h' and resid 53 through 69 Processing helix chain 'h' and resid 87 through 92 Processing helix chain 'i' and resid 16 through 20 Processing helix chain 'i' and resid 56 through 62 removed outlier: 3.968A pdb=" N GLU i 60 " --> pdb=" O SER i 56 " (cutoff:3.500A) Processing helix chain 'j' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALA j 20 " --> pdb=" O GLY j 16 " (cutoff:3.500A) Processing helix chain 'j' and resid 53 through 69 Processing helix chain 'j' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILE j 91 " --> pdb=" O GLU j 87 " (cutoff:3.500A) Processing helix chain 'k' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALA k 20 " --> pdb=" O GLY k 16 " (cutoff:3.500A) Processing helix chain 'k' and resid 53 through 69 Processing helix chain 'k' and resid 85 through 91 Processing helix chain 'l' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALA l 20 " --> pdb=" O GLY l 16 " (cutoff:3.500A) Processing helix chain 'l' and resid 53 through 69 Processing helix chain 'l' and resid 87 through 92 Processing helix chain 'm' and resid 16 through 20 Processing helix chain 'm' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLU m 60 " --> pdb=" O SER m 56 " (cutoff:3.500A) Processing helix chain 'n' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALA n 20 " --> pdb=" O GLY n 16 " (cutoff:3.500A) Processing helix chain 'n' and resid 53 through 69 Processing helix chain 'n' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILE n 91 " --> pdb=" O GLU n 87 " (cutoff:3.500A) Processing helix chain 'o' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALA o 20 " --> pdb=" O GLY o 16 " (cutoff:3.500A) Processing helix chain 'o' and resid 53 through 69 Processing helix chain 'o' and resid 85 through 91 Processing helix chain 'p' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALA p 20 " --> pdb=" O GLY p 16 " (cutoff:3.500A) Processing helix chain 'p' and resid 53 through 69 Processing helix chain 'p' and resid 87 through 92 Processing helix chain 'q' and resid 16 through 20 Processing helix chain 'q' and resid 56 through 62 removed outlier: 3.968A pdb=" N GLU q 60 " --> pdb=" O SER q 56 " (cutoff:3.500A) Processing helix chain 'r' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALA r 20 " --> pdb=" O GLY r 16 " (cutoff:3.500A) Processing helix chain 'r' and resid 53 through 69 Processing helix chain 'r' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILE r 91 " --> pdb=" O GLU r 87 " (cutoff:3.500A) Processing helix chain 's' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALA s 20 " --> pdb=" O GLY s 16 " (cutoff:3.500A) Processing helix chain 's' and resid 53 through 69 Processing helix chain 's' and resid 85 through 91 Processing helix chain 't' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALA t 20 " --> pdb=" O GLY t 16 " (cutoff:3.500A) Processing helix chain 't' and resid 53 through 69 Processing helix chain 't' and resid 87 through 92 Processing helix chain 'u' and resid 16 through 20 Processing helix chain 'u' and resid 56 through 62 removed outlier: 3.968A pdb=" N GLU u 60 " --> pdb=" O SER u 56 " (cutoff:3.500A) Processing helix chain 'v' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALA v 20 " --> pdb=" O GLY v 16 " (cutoff:3.500A) Processing helix chain 'v' and resid 53 through 69 Processing helix chain 'v' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILE v 91 " --> pdb=" O GLU v 87 " (cutoff:3.500A) Processing helix chain 'w' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALA w 20 " --> pdb=" O GLY w 16 " (cutoff:3.500A) Processing helix chain 'w' and resid 53 through 69 Processing helix chain 'w' and resid 85 through 91 Processing helix chain 'x' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALA x 20 " --> pdb=" O GLY x 16 " (cutoff:3.500A) Processing helix chain 'x' and resid 53 through 69 Processing helix chain 'x' and resid 87 through 92 Processing helix chain 'y' and resid 16 through 20 Processing helix chain 'y' and resid 56 through 62 removed outlier: 3.968A pdb=" N GLU y 60 " --> pdb=" O SER y 56 " (cutoff:3.500A) Processing helix chain 'z' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALA z 20 " --> pdb=" O GLY z 16 " (cutoff:3.500A) Processing helix chain 'z' and resid 53 through 69 Processing helix chain 'z' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILE z 91 " --> pdb=" O GLU z 87 " (cutoff:3.500A) Processing helix chain 'AA' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAAA 20 " --> pdb=" O GLYAA 16 " (cutoff:3.500A) Processing helix chain 'AA' and resid 53 through 69 Processing helix chain 'AA' and resid 85 through 91 Processing helix chain 'AB' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAAB 20 " --> pdb=" O GLYAB 16 " (cutoff:3.500A) Processing helix chain 'AB' and resid 53 through 69 Processing helix chain 'AB' and resid 87 through 92 Processing helix chain 'AC' and resid 16 through 20 Processing helix chain 'AC' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUAC 60 " --> pdb=" O SERAC 56 " (cutoff:3.500A) Processing helix chain 'AD' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALAAD 20 " --> pdb=" O GLYAD 16 " (cutoff:3.500A) Processing helix chain 'AD' and resid 53 through 69 Processing helix chain 'AD' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEAD 91 " --> pdb=" O GLUAD 87 " (cutoff:3.500A) Processing helix chain 'AE' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAAE 20 " --> pdb=" O GLYAE 16 " (cutoff:3.500A) Processing helix chain 'AE' and resid 53 through 69 Processing helix chain 'AE' and resid 85 through 91 Processing helix chain 'AF' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAAF 20 " --> pdb=" O GLYAF 16 " (cutoff:3.500A) Processing helix chain 'AF' and resid 53 through 69 Processing helix chain 'AF' and resid 87 through 92 Processing helix chain 'AG' and resid 16 through 20 Processing helix chain 'AG' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUAG 60 " --> pdb=" O SERAG 56 " (cutoff:3.500A) Processing helix chain 'AH' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALAAH 20 " --> pdb=" O GLYAH 16 " (cutoff:3.500A) Processing helix chain 'AH' and resid 53 through 69 Processing helix chain 'AH' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEAH 91 " --> pdb=" O GLUAH 87 " (cutoff:3.500A) Processing helix chain 'AI' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAAI 20 " --> pdb=" O GLYAI 16 " (cutoff:3.500A) Processing helix chain 'AI' and resid 53 through 69 Processing helix chain 'AI' and resid 85 through 91 Processing helix chain 'AJ' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAAJ 20 " --> pdb=" O GLYAJ 16 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 53 through 69 Processing helix chain 'AJ' and resid 87 through 92 Processing helix chain 'AK' and resid 16 through 20 Processing helix chain 'AK' and resid 56 through 62 removed outlier: 3.968A pdb=" N GLUAK 60 " --> pdb=" O SERAK 56 " (cutoff:3.500A) Processing helix chain 'AL' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALAAL 20 " --> pdb=" O GLYAL 16 " (cutoff:3.500A) Processing helix chain 'AL' and resid 53 through 69 Processing helix chain 'AL' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEAL 91 " --> pdb=" O GLUAL 87 " (cutoff:3.500A) Processing helix chain 'AM' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAAM 20 " --> pdb=" O GLYAM 16 " (cutoff:3.500A) Processing helix chain 'AM' and resid 53 through 69 Processing helix chain 'AM' and resid 85 through 91 Processing helix chain 'AN' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAAN 20 " --> pdb=" O GLYAN 16 " (cutoff:3.500A) Processing helix chain 'AN' and resid 53 through 69 Processing helix chain 'AN' and resid 87 through 92 Processing helix chain 'AO' and resid 16 through 20 Processing helix chain 'AO' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUAO 60 " --> pdb=" O SERAO 56 " (cutoff:3.500A) Processing helix chain 'AP' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALAAP 20 " --> pdb=" O GLYAP 16 " (cutoff:3.500A) Processing helix chain 'AP' and resid 53 through 69 Processing helix chain 'AP' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEAP 91 " --> pdb=" O GLUAP 87 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAAQ 20 " --> pdb=" O GLYAQ 16 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 53 through 69 Processing helix chain 'AQ' and resid 85 through 91 Processing helix chain 'AR' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAAR 20 " --> pdb=" O GLYAR 16 " (cutoff:3.500A) Processing helix chain 'AR' and resid 53 through 69 Processing helix chain 'AR' and resid 87 through 92 Processing helix chain 'AS' and resid 16 through 20 Processing helix chain 'AS' and resid 56 through 62 removed outlier: 3.968A pdb=" N GLUAS 60 " --> pdb=" O SERAS 56 " (cutoff:3.500A) Processing helix chain 'AT' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALAAT 20 " --> pdb=" O GLYAT 16 " (cutoff:3.500A) Processing helix chain 'AT' and resid 53 through 69 Processing helix chain 'AT' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEAT 91 " --> pdb=" O GLUAT 87 " (cutoff:3.500A) Processing helix chain 'AU' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAAU 20 " --> pdb=" O GLYAU 16 " (cutoff:3.500A) Processing helix chain 'AU' and resid 53 through 69 Processing helix chain 'AU' and resid 85 through 91 Processing helix chain 'AV' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAAV 20 " --> pdb=" O GLYAV 16 " (cutoff:3.500A) Processing helix chain 'AV' and resid 53 through 69 Processing helix chain 'AV' and resid 87 through 92 Processing helix chain 'AW' and resid 16 through 20 Processing helix chain 'AW' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUAW 60 " --> pdb=" O SERAW 56 " (cutoff:3.500A) Processing helix chain 'AX' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALAAX 20 " --> pdb=" O GLYAX 16 " (cutoff:3.500A) Processing helix chain 'AX' and resid 53 through 69 Processing helix chain 'AX' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEAX 91 " --> pdb=" O GLUAX 87 " (cutoff:3.500A) Processing helix chain 'AY' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAAY 20 " --> pdb=" O GLYAY 16 " (cutoff:3.500A) Processing helix chain 'AY' and resid 53 through 69 Processing helix chain 'AY' and resid 85 through 91 Processing helix chain 'AZ' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAAZ 20 " --> pdb=" O GLYAZ 16 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 53 through 69 Processing helix chain 'AZ' and resid 87 through 92 Processing helix chain 'A0' and resid 16 through 20 Processing helix chain 'A0' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUA0 60 " --> pdb=" O SERA0 56 " (cutoff:3.500A) Processing helix chain 'A1' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALAA1 20 " --> pdb=" O GLYA1 16 " (cutoff:3.500A) Processing helix chain 'A1' and resid 53 through 69 Processing helix chain 'A1' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEA1 91 " --> pdb=" O GLUA1 87 " (cutoff:3.500A) Processing helix chain 'A2' and resid 16 through 31 removed outlier: 3.753A pdb=" N ALAA2 20 " --> pdb=" O GLYA2 16 " (cutoff:3.500A) Processing helix chain 'A2' and resid 53 through 69 Processing helix chain 'A2' and resid 85 through 91 Processing helix chain 'A3' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAA3 20 " --> pdb=" O GLYA3 16 " (cutoff:3.500A) Processing helix chain 'A3' and resid 53 through 69 Processing helix chain 'A3' and resid 87 through 92 Processing helix chain 'A4' and resid 16 through 20 Processing helix chain 'A4' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUA4 60 " --> pdb=" O SERA4 56 " (cutoff:3.500A) Processing helix chain 'A5' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALAA5 20 " --> pdb=" O GLYA5 16 " (cutoff:3.500A) Processing helix chain 'A5' and resid 53 through 69 Processing helix chain 'A5' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEA5 91 " --> pdb=" O GLUA5 87 " (cutoff:3.500A) Processing helix chain 'A6' and resid 16 through 31 removed outlier: 3.753A pdb=" N ALAA6 20 " --> pdb=" O GLYA6 16 " (cutoff:3.500A) Processing helix chain 'A6' and resid 53 through 69 Processing helix chain 'A6' and resid 85 through 91 Processing helix chain 'A7' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAA7 20 " --> pdb=" O GLYA7 16 " (cutoff:3.500A) Processing helix chain 'A7' and resid 53 through 69 Processing helix chain 'A7' and resid 87 through 92 Processing helix chain 'A8' and resid 16 through 20 Processing helix chain 'A8' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUA8 60 " --> pdb=" O SERA8 56 " (cutoff:3.500A) Processing helix chain 'A9' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALAA9 20 " --> pdb=" O GLYA9 16 " (cutoff:3.500A) Processing helix chain 'A9' and resid 53 through 69 Processing helix chain 'A9' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEA9 91 " --> pdb=" O GLUA9 87 " (cutoff:3.500A) Processing helix chain 'BA' and resid 16 through 31 removed outlier: 3.753A pdb=" N ALABA 20 " --> pdb=" O GLYBA 16 " (cutoff:3.500A) Processing helix chain 'BA' and resid 53 through 69 Processing helix chain 'BA' and resid 85 through 91 Processing helix chain 'BB' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALABB 20 " --> pdb=" O GLYBB 16 " (cutoff:3.500A) Processing helix chain 'BB' and resid 53 through 69 Processing helix chain 'BB' and resid 87 through 92 Processing helix chain 'BC' and resid 16 through 20 Processing helix chain 'BC' and resid 56 through 62 removed outlier: 3.968A pdb=" N GLUBC 60 " --> pdb=" O SERBC 56 " (cutoff:3.500A) Processing helix chain 'BD' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALABD 20 " --> pdb=" O GLYBD 16 " (cutoff:3.500A) Processing helix chain 'BD' and resid 53 through 69 Processing helix chain 'BD' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEBD 91 " --> pdb=" O GLUBD 87 " (cutoff:3.500A) Processing helix chain 'BE' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALABE 20 " --> pdb=" O GLYBE 16 " (cutoff:3.500A) Processing helix chain 'BE' and resid 53 through 69 Processing helix chain 'BE' and resid 85 through 91 Processing helix chain 'BF' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALABF 20 " --> pdb=" O GLYBF 16 " (cutoff:3.500A) Processing helix chain 'BF' and resid 53 through 69 Processing helix chain 'BF' and resid 87 through 92 Processing helix chain 'BG' and resid 16 through 20 Processing helix chain 'BG' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUBG 60 " --> pdb=" O SERBG 56 " (cutoff:3.500A) Processing helix chain 'BH' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALABH 20 " --> pdb=" O GLYBH 16 " (cutoff:3.500A) Processing helix chain 'BH' and resid 53 through 69 Processing helix chain 'BH' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEBH 91 " --> pdb=" O GLUBH 87 " (cutoff:3.500A) Processing helix chain 'BI' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALABI 20 " --> pdb=" O GLYBI 16 " (cutoff:3.500A) Processing helix chain 'BI' and resid 53 through 69 Processing helix chain 'BI' and resid 85 through 91 Processing helix chain 'BJ' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALABJ 20 " --> pdb=" O GLYBJ 16 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 53 through 69 Processing helix chain 'BJ' and resid 87 through 92 Processing helix chain 'BK' and resid 16 through 20 Processing helix chain 'BK' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUBK 60 " --> pdb=" O SERBK 56 " (cutoff:3.500A) Processing helix chain 'BL' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALABL 20 " --> pdb=" O GLYBL 16 " (cutoff:3.500A) Processing helix chain 'BL' and resid 53 through 69 Processing helix chain 'BL' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEBL 91 " --> pdb=" O GLUBL 87 " (cutoff:3.500A) Processing helix chain 'BM' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALABM 20 " --> pdb=" O GLYBM 16 " (cutoff:3.500A) Processing helix chain 'BM' and resid 53 through 69 Processing helix chain 'BM' and resid 85 through 91 Processing helix chain 'BN' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALABN 20 " --> pdb=" O GLYBN 16 " (cutoff:3.500A) Processing helix chain 'BN' and resid 53 through 69 Processing helix chain 'BN' and resid 87 through 92 Processing helix chain 'BO' and resid 16 through 20 Processing helix chain 'BO' and resid 56 through 62 removed outlier: 3.968A pdb=" N GLUBO 60 " --> pdb=" O SERBO 56 " (cutoff:3.500A) Processing helix chain 'BP' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALABP 20 " --> pdb=" O GLYBP 16 " (cutoff:3.500A) Processing helix chain 'BP' and resid 53 through 69 Processing helix chain 'BP' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEBP 91 " --> pdb=" O GLUBP 87 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALABQ 20 " --> pdb=" O GLYBQ 16 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 53 through 69 Processing helix chain 'BQ' and resid 85 through 91 Processing helix chain 'BR' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALABR 20 " --> pdb=" O GLYBR 16 " (cutoff:3.500A) Processing helix chain 'BR' and resid 53 through 69 Processing helix chain 'BR' and resid 87 through 92 Processing helix chain 'BS' and resid 16 through 20 Processing helix chain 'BS' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUBS 60 " --> pdb=" O SERBS 56 " (cutoff:3.500A) Processing helix chain 'BT' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALABT 20 " --> pdb=" O GLYBT 16 " (cutoff:3.500A) Processing helix chain 'BT' and resid 53 through 69 Processing helix chain 'BT' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEBT 91 " --> pdb=" O GLUBT 87 " (cutoff:3.500A) Processing helix chain 'BU' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALABU 20 " --> pdb=" O GLYBU 16 " (cutoff:3.500A) Processing helix chain 'BU' and resid 53 through 69 Processing helix chain 'BU' and resid 85 through 91 Processing helix chain 'BV' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALABV 20 " --> pdb=" O GLYBV 16 " (cutoff:3.500A) Processing helix chain 'BV' and resid 53 through 69 Processing helix chain 'BV' and resid 87 through 92 Processing helix chain 'BW' and resid 16 through 20 Processing helix chain 'BW' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUBW 60 " --> pdb=" O SERBW 56 " (cutoff:3.500A) Processing helix chain 'BX' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALABX 20 " --> pdb=" O GLYBX 16 " (cutoff:3.500A) Processing helix chain 'BX' and resid 53 through 69 Processing helix chain 'BX' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEBX 91 " --> pdb=" O GLUBX 87 " (cutoff:3.500A) Processing helix chain 'BY' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALABY 20 " --> pdb=" O GLYBY 16 " (cutoff:3.500A) Processing helix chain 'BY' and resid 53 through 69 Processing helix chain 'BY' and resid 85 through 91 Processing helix chain 'BZ' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALABZ 20 " --> pdb=" O GLYBZ 16 " (cutoff:3.500A) Processing helix chain 'BZ' and resid 53 through 69 Processing helix chain 'BZ' and resid 87 through 92 Processing helix chain 'B0' and resid 16 through 20 Processing helix chain 'B0' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUB0 60 " --> pdb=" O SERB0 56 " (cutoff:3.500A) Processing helix chain 'B1' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALAB1 20 " --> pdb=" O GLYB1 16 " (cutoff:3.500A) Processing helix chain 'B1' and resid 53 through 69 Processing helix chain 'B1' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEB1 91 " --> pdb=" O GLUB1 87 " (cutoff:3.500A) Processing helix chain 'B2' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAB2 20 " --> pdb=" O GLYB2 16 " (cutoff:3.500A) Processing helix chain 'B2' and resid 53 through 69 Processing helix chain 'B2' and resid 85 through 91 Processing helix chain 'B3' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAB3 20 " --> pdb=" O GLYB3 16 " (cutoff:3.500A) Processing helix chain 'B3' and resid 53 through 69 Processing helix chain 'B3' and resid 87 through 92 Processing helix chain 'B4' and resid 16 through 20 Processing helix chain 'B4' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUB4 60 " --> pdb=" O SERB4 56 " (cutoff:3.500A) Processing helix chain 'B5' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALAB5 20 " --> pdb=" O GLYB5 16 " (cutoff:3.500A) Processing helix chain 'B5' and resid 53 through 69 Processing helix chain 'B5' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEB5 91 " --> pdb=" O GLUB5 87 " (cutoff:3.500A) Processing helix chain 'B6' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAB6 20 " --> pdb=" O GLYB6 16 " (cutoff:3.500A) Processing helix chain 'B6' and resid 53 through 69 Processing helix chain 'B6' and resid 85 through 91 Processing helix chain 'B7' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAB7 20 " --> pdb=" O GLYB7 16 " (cutoff:3.500A) Processing helix chain 'B7' and resid 53 through 69 Processing helix chain 'B7' and resid 87 through 92 Processing helix chain 'B8' and resid 16 through 20 Processing helix chain 'B8' and resid 56 through 62 removed outlier: 3.968A pdb=" N GLUB8 60 " --> pdb=" O SERB8 56 " (cutoff:3.500A) Processing helix chain 'B9' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALAB9 20 " --> pdb=" O GLYB9 16 " (cutoff:3.500A) Processing helix chain 'B9' and resid 53 through 69 Processing helix chain 'B9' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEB9 91 " --> pdb=" O GLUB9 87 " (cutoff:3.500A) Processing helix chain 'CA' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALACA 20 " --> pdb=" O GLYCA 16 " (cutoff:3.500A) Processing helix chain 'CA' and resid 53 through 69 Processing helix chain 'CA' and resid 85 through 91 Processing helix chain 'CB' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALACB 20 " --> pdb=" O GLYCB 16 " (cutoff:3.500A) Processing helix chain 'CB' and resid 53 through 69 Processing helix chain 'CB' and resid 87 through 92 Processing helix chain 'CC' and resid 16 through 20 Processing helix chain 'CC' and resid 56 through 62 removed outlier: 3.968A pdb=" N GLUCC 60 " --> pdb=" O SERCC 56 " (cutoff:3.500A) Processing helix chain 'CD' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALACD 20 " --> pdb=" O GLYCD 16 " (cutoff:3.500A) Processing helix chain 'CD' and resid 53 through 69 Processing helix chain 'CD' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILECD 91 " --> pdb=" O GLUCD 87 " (cutoff:3.500A) Processing helix chain 'CE' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALACE 20 " --> pdb=" O GLYCE 16 " (cutoff:3.500A) Processing helix chain 'CE' and resid 53 through 69 Processing helix chain 'CE' and resid 85 through 91 Processing helix chain 'CF' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALACF 20 " --> pdb=" O GLYCF 16 " (cutoff:3.500A) Processing helix chain 'CF' and resid 53 through 69 Processing helix chain 'CF' and resid 87 through 92 Processing helix chain 'CG' and resid 16 through 20 Processing helix chain 'CG' and resid 56 through 62 removed outlier: 3.968A pdb=" N GLUCG 60 " --> pdb=" O SERCG 56 " (cutoff:3.500A) Processing helix chain 'CH' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALACH 20 " --> pdb=" O GLYCH 16 " (cutoff:3.500A) Processing helix chain 'CH' and resid 53 through 69 Processing helix chain 'CH' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILECH 91 " --> pdb=" O GLUCH 87 " (cutoff:3.500A) Processing helix chain 'CI' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALACI 20 " --> pdb=" O GLYCI 16 " (cutoff:3.500A) Processing helix chain 'CI' and resid 53 through 69 Processing helix chain 'CI' and resid 85 through 91 Processing helix chain 'CJ' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALACJ 20 " --> pdb=" O GLYCJ 16 " (cutoff:3.500A) Processing helix chain 'CJ' and resid 53 through 69 Processing helix chain 'CJ' and resid 87 through 92 Processing helix chain 'CK' and resid 16 through 20 Processing helix chain 'CK' and resid 56 through 62 removed outlier: 3.968A pdb=" N GLUCK 60 " --> pdb=" O SERCK 56 " (cutoff:3.500A) Processing helix chain 'CL' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALACL 20 " --> pdb=" O GLYCL 16 " (cutoff:3.500A) Processing helix chain 'CL' and resid 53 through 69 Processing helix chain 'CL' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILECL 91 " --> pdb=" O GLUCL 87 " (cutoff:3.500A) Processing helix chain 'CM' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALACM 20 " --> pdb=" O GLYCM 16 " (cutoff:3.500A) Processing helix chain 'CM' and resid 53 through 69 Processing helix chain 'CM' and resid 85 through 91 Processing helix chain 'CN' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALACN 20 " --> pdb=" O GLYCN 16 " (cutoff:3.500A) Processing helix chain 'CN' and resid 53 through 69 Processing helix chain 'CN' and resid 87 through 92 Processing helix chain 'CO' and resid 16 through 20 Processing helix chain 'CO' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUCO 60 " --> pdb=" O SERCO 56 " (cutoff:3.500A) Processing helix chain 'CP' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALACP 20 " --> pdb=" O GLYCP 16 " (cutoff:3.500A) Processing helix chain 'CP' and resid 53 through 69 Processing helix chain 'CP' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILECP 91 " --> pdb=" O GLUCP 87 " (cutoff:3.500A) Processing helix chain 'CQ' and resid 16 through 31 removed outlier: 3.753A pdb=" N ALACQ 20 " --> pdb=" O GLYCQ 16 " (cutoff:3.500A) Processing helix chain 'CQ' and resid 53 through 69 Processing helix chain 'CQ' and resid 85 through 91 Processing helix chain 'CR' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALACR 20 " --> pdb=" O GLYCR 16 " (cutoff:3.500A) Processing helix chain 'CR' and resid 53 through 69 Processing helix chain 'CR' and resid 87 through 92 Processing helix chain 'CS' and resid 16 through 20 Processing helix chain 'CS' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUCS 60 " --> pdb=" O SERCS 56 " (cutoff:3.500A) Processing helix chain 'CT' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALACT 20 " --> pdb=" O GLYCT 16 " (cutoff:3.500A) Processing helix chain 'CT' and resid 53 through 69 Processing helix chain 'CT' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILECT 91 " --> pdb=" O GLUCT 87 " (cutoff:3.500A) Processing helix chain 'CU' and resid 16 through 31 removed outlier: 3.753A pdb=" N ALACU 20 " --> pdb=" O GLYCU 16 " (cutoff:3.500A) Processing helix chain 'CU' and resid 53 through 69 Processing helix chain 'CU' and resid 85 through 91 Processing helix chain 'CV' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALACV 20 " --> pdb=" O GLYCV 16 " (cutoff:3.500A) Processing helix chain 'CV' and resid 53 through 69 Processing helix chain 'CV' and resid 87 through 92 Processing helix chain 'CW' and resid 16 through 20 Processing helix chain 'CW' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUCW 60 " --> pdb=" O SERCW 56 " (cutoff:3.500A) Processing helix chain 'CX' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALACX 20 " --> pdb=" O GLYCX 16 " (cutoff:3.500A) Processing helix chain 'CX' and resid 53 through 69 Processing helix chain 'CX' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILECX 91 " --> pdb=" O GLUCX 87 " (cutoff:3.500A) Processing helix chain 'CY' and resid 16 through 31 removed outlier: 3.753A pdb=" N ALACY 20 " --> pdb=" O GLYCY 16 " (cutoff:3.500A) Processing helix chain 'CY' and resid 53 through 69 Processing helix chain 'CY' and resid 85 through 91 Processing helix chain 'CZ' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALACZ 20 " --> pdb=" O GLYCZ 16 " (cutoff:3.500A) Processing helix chain 'CZ' and resid 53 through 69 Processing helix chain 'CZ' and resid 87 through 92 Processing helix chain 'C0' and resid 16 through 20 Processing helix chain 'C0' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUC0 60 " --> pdb=" O SERC0 56 " (cutoff:3.500A) Processing helix chain 'C1' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALAC1 20 " --> pdb=" O GLYC1 16 " (cutoff:3.500A) Processing helix chain 'C1' and resid 53 through 69 Processing helix chain 'C1' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEC1 91 " --> pdb=" O GLUC1 87 " (cutoff:3.500A) Processing helix chain 'C2' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAC2 20 " --> pdb=" O GLYC2 16 " (cutoff:3.500A) Processing helix chain 'C2' and resid 53 through 69 Processing helix chain 'C2' and resid 85 through 91 Processing helix chain 'C3' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAC3 20 " --> pdb=" O GLYC3 16 " (cutoff:3.500A) Processing helix chain 'C3' and resid 53 through 69 Processing helix chain 'C3' and resid 87 through 92 Processing helix chain 'C4' and resid 16 through 20 Processing helix chain 'C4' and resid 56 through 62 removed outlier: 3.968A pdb=" N GLUC4 60 " --> pdb=" O SERC4 56 " (cutoff:3.500A) Processing helix chain 'C5' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALAC5 20 " --> pdb=" O GLYC5 16 " (cutoff:3.500A) Processing helix chain 'C5' and resid 53 through 69 Processing helix chain 'C5' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEC5 91 " --> pdb=" O GLUC5 87 " (cutoff:3.500A) Processing helix chain 'C6' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAC6 20 " --> pdb=" O GLYC6 16 " (cutoff:3.500A) Processing helix chain 'C6' and resid 53 through 69 Processing helix chain 'C6' and resid 85 through 91 Processing helix chain 'C7' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAC7 20 " --> pdb=" O GLYC7 16 " (cutoff:3.500A) Processing helix chain 'C7' and resid 53 through 69 Processing helix chain 'C7' and resid 87 through 92 Processing helix chain 'C8' and resid 16 through 20 Processing helix chain 'C8' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUC8 60 " --> pdb=" O SERC8 56 " (cutoff:3.500A) Processing helix chain 'C9' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALAC9 20 " --> pdb=" O GLYC9 16 " (cutoff:3.500A) Processing helix chain 'C9' and resid 53 through 69 Processing helix chain 'C9' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEC9 91 " --> pdb=" O GLUC9 87 " (cutoff:3.500A) Processing helix chain 'DA' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALADA 20 " --> pdb=" O GLYDA 16 " (cutoff:3.500A) Processing helix chain 'DA' and resid 53 through 69 Processing helix chain 'DA' and resid 85 through 91 Processing helix chain 'DB' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALADB 20 " --> pdb=" O GLYDB 16 " (cutoff:3.500A) Processing helix chain 'DB' and resid 53 through 69 Processing helix chain 'DB' and resid 87 through 92 Processing helix chain 'DC' and resid 16 through 20 Processing helix chain 'DC' and resid 56 through 62 removed outlier: 3.968A pdb=" N GLUDC 60 " --> pdb=" O SERDC 56 " (cutoff:3.500A) Processing helix chain 'DD' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALADD 20 " --> pdb=" O GLYDD 16 " (cutoff:3.500A) Processing helix chain 'DD' and resid 53 through 69 Processing helix chain 'DD' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEDD 91 " --> pdb=" O GLUDD 87 " (cutoff:3.500A) Processing helix chain 'DE' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALADE 20 " --> pdb=" O GLYDE 16 " (cutoff:3.500A) Processing helix chain 'DE' and resid 53 through 69 Processing helix chain 'DE' and resid 85 through 91 Processing helix chain 'DF' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALADF 20 " --> pdb=" O GLYDF 16 " (cutoff:3.500A) Processing helix chain 'DF' and resid 53 through 69 Processing helix chain 'DF' and resid 87 through 92 Processing helix chain 'DG' and resid 16 through 20 Processing helix chain 'DG' and resid 56 through 62 removed outlier: 3.968A pdb=" N GLUDG 60 " --> pdb=" O SERDG 56 " (cutoff:3.500A) Processing helix chain 'DH' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALADH 20 " --> pdb=" O GLYDH 16 " (cutoff:3.500A) Processing helix chain 'DH' and resid 53 through 69 Processing helix chain 'DH' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEDH 91 " --> pdb=" O GLUDH 87 " (cutoff:3.500A) Processing helix chain 'DI' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALADI 20 " --> pdb=" O GLYDI 16 " (cutoff:3.500A) Processing helix chain 'DI' and resid 53 through 69 Processing helix chain 'DI' and resid 85 through 91 Processing helix chain 'DJ' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALADJ 20 " --> pdb=" O GLYDJ 16 " (cutoff:3.500A) Processing helix chain 'DJ' and resid 53 through 69 Processing helix chain 'DJ' and resid 87 through 92 Processing helix chain 'DK' and resid 16 through 20 Processing helix chain 'DK' and resid 56 through 62 removed outlier: 3.968A pdb=" N GLUDK 60 " --> pdb=" O SERDK 56 " (cutoff:3.500A) Processing helix chain 'DL' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALADL 20 " --> pdb=" O GLYDL 16 " (cutoff:3.500A) Processing helix chain 'DL' and resid 53 through 69 Processing helix chain 'DL' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEDL 91 " --> pdb=" O GLUDL 87 " (cutoff:3.500A) Processing helix chain 'DM' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALADM 20 " --> pdb=" O GLYDM 16 " (cutoff:3.500A) Processing helix chain 'DM' and resid 53 through 69 Processing helix chain 'DM' and resid 85 through 91 Processing helix chain 'DN' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALADN 20 " --> pdb=" O GLYDN 16 " (cutoff:3.500A) Processing helix chain 'DN' and resid 53 through 69 Processing helix chain 'DN' and resid 87 through 92 Processing helix chain 'DO' and resid 16 through 20 Processing helix chain 'DO' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUDO 60 " --> pdb=" O SERDO 56 " (cutoff:3.500A) Processing helix chain 'DP' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALADP 20 " --> pdb=" O GLYDP 16 " (cutoff:3.500A) Processing helix chain 'DP' and resid 53 through 69 Processing helix chain 'DP' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEDP 91 " --> pdb=" O GLUDP 87 " (cutoff:3.500A) Processing helix chain 'DQ' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALADQ 20 " --> pdb=" O GLYDQ 16 " (cutoff:3.500A) Processing helix chain 'DQ' and resid 53 through 69 Processing helix chain 'DQ' and resid 85 through 91 Processing helix chain 'DR' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALADR 20 " --> pdb=" O GLYDR 16 " (cutoff:3.500A) Processing helix chain 'DR' and resid 53 through 69 Processing helix chain 'DR' and resid 87 through 92 Processing helix chain 'DS' and resid 16 through 20 Processing helix chain 'DS' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUDS 60 " --> pdb=" O SERDS 56 " (cutoff:3.500A) Processing helix chain 'DT' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALADT 20 " --> pdb=" O GLYDT 16 " (cutoff:3.500A) Processing helix chain 'DT' and resid 53 through 69 Processing helix chain 'DT' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEDT 91 " --> pdb=" O GLUDT 87 " (cutoff:3.500A) Processing helix chain 'DU' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALADU 20 " --> pdb=" O GLYDU 16 " (cutoff:3.500A) Processing helix chain 'DU' and resid 53 through 69 Processing helix chain 'DU' and resid 85 through 91 Processing helix chain 'DV' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALADV 20 " --> pdb=" O GLYDV 16 " (cutoff:3.500A) Processing helix chain 'DV' and resid 53 through 69 Processing helix chain 'DV' and resid 87 through 92 Processing helix chain 'DW' and resid 16 through 20 Processing helix chain 'DW' and resid 56 through 62 removed outlier: 3.968A pdb=" N GLUDW 60 " --> pdb=" O SERDW 56 " (cutoff:3.500A) Processing helix chain 'DX' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALADX 20 " --> pdb=" O GLYDX 16 " (cutoff:3.500A) Processing helix chain 'DX' and resid 53 through 69 Processing helix chain 'DX' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEDX 91 " --> pdb=" O GLUDX 87 " (cutoff:3.500A) Processing helix chain 'DY' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALADY 20 " --> pdb=" O GLYDY 16 " (cutoff:3.500A) Processing helix chain 'DY' and resid 53 through 69 Processing helix chain 'DY' and resid 85 through 91 Processing helix chain 'DZ' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALADZ 20 " --> pdb=" O GLYDZ 16 " (cutoff:3.500A) Processing helix chain 'DZ' and resid 53 through 69 Processing helix chain 'DZ' and resid 87 through 92 Processing helix chain 'D0' and resid 16 through 20 Processing helix chain 'D0' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUD0 60 " --> pdb=" O SERD0 56 " (cutoff:3.500A) Processing helix chain 'D1' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALAD1 20 " --> pdb=" O GLYD1 16 " (cutoff:3.500A) Processing helix chain 'D1' and resid 53 through 69 Processing helix chain 'D1' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILED1 91 " --> pdb=" O GLUD1 87 " (cutoff:3.500A) Processing helix chain 'D2' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAD2 20 " --> pdb=" O GLYD2 16 " (cutoff:3.500A) Processing helix chain 'D2' and resid 53 through 69 Processing helix chain 'D2' and resid 85 through 91 Processing helix chain 'D3' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAD3 20 " --> pdb=" O GLYD3 16 " (cutoff:3.500A) Processing helix chain 'D3' and resid 53 through 69 Processing helix chain 'D3' and resid 87 through 92 Processing helix chain 'D4' and resid 16 through 20 Processing helix chain 'D4' and resid 56 through 62 removed outlier: 3.968A pdb=" N GLUD4 60 " --> pdb=" O SERD4 56 " (cutoff:3.500A) Processing helix chain 'D5' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALAD5 20 " --> pdb=" O GLYD5 16 " (cutoff:3.500A) Processing helix chain 'D5' and resid 53 through 69 Processing helix chain 'D5' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILED5 91 " --> pdb=" O GLUD5 87 " (cutoff:3.500A) Processing helix chain 'D6' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAD6 20 " --> pdb=" O GLYD6 16 " (cutoff:3.500A) Processing helix chain 'D6' and resid 53 through 69 Processing helix chain 'D6' and resid 85 through 91 Processing helix chain 'D7' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAD7 20 " --> pdb=" O GLYD7 16 " (cutoff:3.500A) Processing helix chain 'D7' and resid 53 through 69 Processing helix chain 'D7' and resid 87 through 92 Processing helix chain 'D8' and resid 16 through 20 Processing helix chain 'D8' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUD8 60 " --> pdb=" O SERD8 56 " (cutoff:3.500A) Processing helix chain 'D9' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALAD9 20 " --> pdb=" O GLYD9 16 " (cutoff:3.500A) Processing helix chain 'D9' and resid 53 through 69 Processing helix chain 'D9' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILED9 91 " --> pdb=" O GLUD9 87 " (cutoff:3.500A) Processing helix chain 'EA' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAEA 20 " --> pdb=" O GLYEA 16 " (cutoff:3.500A) Processing helix chain 'EA' and resid 53 through 69 Processing helix chain 'EA' and resid 85 through 91 Processing helix chain 'EB' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAEB 20 " --> pdb=" O GLYEB 16 " (cutoff:3.500A) Processing helix chain 'EB' and resid 53 through 69 Processing helix chain 'EB' and resid 87 through 92 Processing helix chain 'EC' and resid 16 through 20 Processing helix chain 'EC' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUEC 60 " --> pdb=" O SEREC 56 " (cutoff:3.500A) Processing helix chain 'ED' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALAED 20 " --> pdb=" O GLYED 16 " (cutoff:3.500A) Processing helix chain 'ED' and resid 53 through 69 Processing helix chain 'ED' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEED 91 " --> pdb=" O GLUED 87 " (cutoff:3.500A) Processing helix chain 'EE' and resid 16 through 31 removed outlier: 3.753A pdb=" N ALAEE 20 " --> pdb=" O GLYEE 16 " (cutoff:3.500A) Processing helix chain 'EE' and resid 53 through 69 Processing helix chain 'EE' and resid 85 through 91 Processing helix chain 'EF' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAEF 20 " --> pdb=" O GLYEF 16 " (cutoff:3.500A) Processing helix chain 'EF' and resid 53 through 69 Processing helix chain 'EF' and resid 87 through 92 Processing helix chain 'EG' and resid 16 through 20 Processing helix chain 'EG' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUEG 60 " --> pdb=" O SEREG 56 " (cutoff:3.500A) Processing helix chain 'EH' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALAEH 20 " --> pdb=" O GLYEH 16 " (cutoff:3.500A) Processing helix chain 'EH' and resid 53 through 69 Processing helix chain 'EH' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEEH 91 " --> pdb=" O GLUEH 87 " (cutoff:3.500A) Processing helix chain 'EI' and resid 16 through 31 removed outlier: 3.753A pdb=" N ALAEI 20 " --> pdb=" O GLYEI 16 " (cutoff:3.500A) Processing helix chain 'EI' and resid 53 through 69 Processing helix chain 'EI' and resid 85 through 91 Processing helix chain 'EJ' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAEJ 20 " --> pdb=" O GLYEJ 16 " (cutoff:3.500A) Processing helix chain 'EJ' and resid 53 through 69 Processing helix chain 'EJ' and resid 87 through 92 Processing helix chain 'EK' and resid 16 through 20 Processing helix chain 'EK' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUEK 60 " --> pdb=" O SEREK 56 " (cutoff:3.500A) Processing helix chain 'EL' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALAEL 20 " --> pdb=" O GLYEL 16 " (cutoff:3.500A) Processing helix chain 'EL' and resid 53 through 69 Processing helix chain 'EL' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEEL 91 " --> pdb=" O GLUEL 87 " (cutoff:3.500A) Processing helix chain 'EM' and resid 16 through 31 removed outlier: 3.753A pdb=" N ALAEM 20 " --> pdb=" O GLYEM 16 " (cutoff:3.500A) Processing helix chain 'EM' and resid 53 through 69 Processing helix chain 'EM' and resid 85 through 91 Processing helix chain 'EN' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAEN 20 " --> pdb=" O GLYEN 16 " (cutoff:3.500A) Processing helix chain 'EN' and resid 53 through 69 Processing helix chain 'EN' and resid 87 through 92 Processing helix chain 'EO' and resid 16 through 20 Processing helix chain 'EO' and resid 56 through 62 removed outlier: 3.968A pdb=" N GLUEO 60 " --> pdb=" O SEREO 56 " (cutoff:3.500A) Processing helix chain 'EP' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALAEP 20 " --> pdb=" O GLYEP 16 " (cutoff:3.500A) Processing helix chain 'EP' and resid 53 through 69 Processing helix chain 'EP' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEEP 91 " --> pdb=" O GLUEP 87 " (cutoff:3.500A) Processing helix chain 'EQ' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAEQ 20 " --> pdb=" O GLYEQ 16 " (cutoff:3.500A) Processing helix chain 'EQ' and resid 53 through 69 Processing helix chain 'EQ' and resid 85 through 91 Processing helix chain 'ER' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAER 20 " --> pdb=" O GLYER 16 " (cutoff:3.500A) Processing helix chain 'ER' and resid 53 through 69 Processing helix chain 'ER' and resid 87 through 92 Processing helix chain 'ES' and resid 16 through 20 Processing helix chain 'ES' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUES 60 " --> pdb=" O SERES 56 " (cutoff:3.500A) Processing helix chain 'ET' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALAET 20 " --> pdb=" O GLYET 16 " (cutoff:3.500A) Processing helix chain 'ET' and resid 53 through 69 Processing helix chain 'ET' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEET 91 " --> pdb=" O GLUET 87 " (cutoff:3.500A) Processing helix chain 'EU' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAEU 20 " --> pdb=" O GLYEU 16 " (cutoff:3.500A) Processing helix chain 'EU' and resid 53 through 69 Processing helix chain 'EU' and resid 85 through 91 Processing helix chain 'EV' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAEV 20 " --> pdb=" O GLYEV 16 " (cutoff:3.500A) Processing helix chain 'EV' and resid 53 through 69 Processing helix chain 'EV' and resid 87 through 92 Processing helix chain 'EW' and resid 16 through 20 Processing helix chain 'EW' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUEW 60 " --> pdb=" O SEREW 56 " (cutoff:3.500A) Processing helix chain 'EX' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALAEX 20 " --> pdb=" O GLYEX 16 " (cutoff:3.500A) Processing helix chain 'EX' and resid 53 through 69 Processing helix chain 'EX' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEEX 91 " --> pdb=" O GLUEX 87 " (cutoff:3.500A) Processing helix chain 'EY' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAEY 20 " --> pdb=" O GLYEY 16 " (cutoff:3.500A) Processing helix chain 'EY' and resid 53 through 69 Processing helix chain 'EY' and resid 85 through 91 Processing helix chain 'EZ' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAEZ 20 " --> pdb=" O GLYEZ 16 " (cutoff:3.500A) Processing helix chain 'EZ' and resid 53 through 69 Processing helix chain 'EZ' and resid 87 through 92 Processing helix chain 'E0' and resid 16 through 20 Processing helix chain 'E0' and resid 56 through 62 removed outlier: 3.968A pdb=" N GLUE0 60 " --> pdb=" O SERE0 56 " (cutoff:3.500A) Processing helix chain 'E1' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALAE1 20 " --> pdb=" O GLYE1 16 " (cutoff:3.500A) Processing helix chain 'E1' and resid 53 through 69 Processing helix chain 'E1' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEE1 91 " --> pdb=" O GLUE1 87 " (cutoff:3.500A) Processing helix chain 'E2' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAE2 20 " --> pdb=" O GLYE2 16 " (cutoff:3.500A) Processing helix chain 'E2' and resid 53 through 69 Processing helix chain 'E2' and resid 85 through 91 Processing helix chain 'E3' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAE3 20 " --> pdb=" O GLYE3 16 " (cutoff:3.500A) Processing helix chain 'E3' and resid 53 through 69 Processing helix chain 'E3' and resid 87 through 92 Processing helix chain 'E4' and resid 16 through 20 Processing helix chain 'E4' and resid 56 through 62 removed outlier: 3.969A pdb=" N GLUE4 60 " --> pdb=" O SERE4 56 " (cutoff:3.500A) Processing helix chain 'E5' and resid 16 through 31 removed outlier: 3.897A pdb=" N ALAE5 20 " --> pdb=" O GLYE5 16 " (cutoff:3.500A) Processing helix chain 'E5' and resid 53 through 69 Processing helix chain 'E5' and resid 85 through 92 removed outlier: 3.782A pdb=" N ILEE5 91 " --> pdb=" O GLUE5 87 " (cutoff:3.500A) Processing helix chain 'E6' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAE6 20 " --> pdb=" O GLYE6 16 " (cutoff:3.500A) Processing helix chain 'E6' and resid 53 through 69 Processing helix chain 'E6' and resid 85 through 91 Processing helix chain 'E7' and resid 16 through 31 removed outlier: 3.752A pdb=" N ALAE7 20 " --> pdb=" O GLYE7 16 " (cutoff:3.500A) Processing helix chain 'E7' and resid 53 through 69 Processing helix chain 'E7' and resid 87 through 92 Processing sheet with id= 1, first strand: chain 'A' and resid 2 through 10 removed outlier: 6.614A pdb=" N VAL A 26 " --> pdb=" O GLU A 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THR A 9 " --> pdb=" O LEU A 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEU A 24 " --> pdb=" O THR A 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VAL A 37 " --> pdb=" O LEU A 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILE A 73 " --> pdb=" O VAL A 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VAL A 39 " --> pdb=" O ILE A 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLY A 75 " --> pdb=" O VAL A 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILE A 73 " --> pdb=" O VAL A 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VAL A 53 " --> pdb=" O ILE A 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLY A 75 " --> pdb=" O LEU A 51 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'C' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEU C 49 " --> pdb=" O VAL C 36 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ARG C 38 " --> pdb=" O THR C 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THR C 47 " --> pdb=" O ARG C 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHE C 40 " --> pdb=" O TYR C 45 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N TYR C 45 " --> pdb=" O PHE C 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARG C 15 " --> pdb=" O LEU C 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEU C 75 " --> pdb=" O ARG C 15 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'D' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEU D 49 " --> pdb=" O VAL D 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARG D 38 " --> pdb=" O THR D 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THR D 47 " --> pdb=" O ARG D 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHE D 40 " --> pdb=" O TYR D 45 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N TYR D 45 " --> pdb=" O PHE D 40 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N ARG D 15 " --> pdb=" O LEU D 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEU D 75 " --> pdb=" O ARG D 15 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'E' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEU E 35 " --> pdb=" O ARG E 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARG E 51 " --> pdb=" O LEU E 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYR E 45 " --> pdb=" O VAL E 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA E 77 " --> pdb=" O GLU E 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARG E 15 " --> pdb=" O LEU E 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEU E 75 " --> pdb=" O ARG E 15 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'B' and resid 2 through 10 removed outlier: 6.614A pdb=" N VAL B 26 " --> pdb=" O GLU B 7 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N THR B 9 " --> pdb=" O LEU B 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEU B 24 " --> pdb=" O THR B 9 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N VAL B 37 " --> pdb=" O LEU B 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILE B 73 " --> pdb=" O VAL B 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VAL B 39 " --> pdb=" O ILE B 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLY B 75 " --> pdb=" O VAL B 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILE B 73 " --> pdb=" O VAL B 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VAL B 53 " --> pdb=" O ILE B 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLY B 75 " --> pdb=" O LEU B 51 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'F' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEU F 49 " --> pdb=" O VAL F 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARG F 38 " --> pdb=" O THR F 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THR F 47 " --> pdb=" O ARG F 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHE F 40 " --> pdb=" O TYR F 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYR F 45 " --> pdb=" O PHE F 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARG F 15 " --> pdb=" O LEU F 75 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N LEU F 75 " --> pdb=" O ARG F 15 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'G' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEU G 49 " --> pdb=" O VAL G 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARG G 38 " --> pdb=" O THR G 47 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THR G 47 " --> pdb=" O ARG G 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHE G 40 " --> pdb=" O TYR G 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYR G 45 " --> pdb=" O PHE G 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARG G 15 " --> pdb=" O LEU G 75 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N LEU G 75 " --> pdb=" O ARG G 15 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'H' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEU H 35 " --> pdb=" O ARG H 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARG H 51 " --> pdb=" O LEU H 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYR H 45 " --> pdb=" O VAL H 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA H 77 " --> pdb=" O GLU H 13 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ARG H 15 " --> pdb=" O LEU H 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEU H 75 " --> pdb=" O ARG H 15 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'I' and resid 2 through 10 removed outlier: 6.614A pdb=" N VAL I 26 " --> pdb=" O GLU I 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THR I 9 " --> pdb=" O LEU I 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEU I 24 " --> pdb=" O THR I 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VAL I 37 " --> pdb=" O LEU I 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILE I 73 " --> pdb=" O VAL I 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VAL I 39 " --> pdb=" O ILE I 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLY I 75 " --> pdb=" O VAL I 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILE I 73 " --> pdb=" O VAL I 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VAL I 53 " --> pdb=" O ILE I 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLY I 75 " --> pdb=" O LEU I 51 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'J' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEU J 49 " --> pdb=" O VAL J 36 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ARG J 38 " --> pdb=" O THR J 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THR J 47 " --> pdb=" O ARG J 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHE J 40 " --> pdb=" O TYR J 45 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N TYR J 45 " --> pdb=" O PHE J 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARG J 15 " --> pdb=" O LEU J 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEU J 75 " --> pdb=" O ARG J 15 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'K' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEU K 49 " --> pdb=" O VAL K 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARG K 38 " --> pdb=" O THR K 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THR K 47 " --> pdb=" O ARG K 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHE K 40 " --> pdb=" O TYR K 45 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N TYR K 45 " --> pdb=" O PHE K 40 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N ARG K 15 " --> pdb=" O LEU K 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEU K 75 " --> pdb=" O ARG K 15 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'L' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEU L 35 " --> pdb=" O ARG L 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARG L 51 " --> pdb=" O LEU L 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYR L 45 " --> pdb=" O VAL L 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA L 77 " --> pdb=" O GLU L 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARG L 15 " --> pdb=" O LEU L 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEU L 75 " --> pdb=" O ARG L 15 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'M' and resid 2 through 10 removed outlier: 6.614A pdb=" N VAL M 26 " --> pdb=" O GLU M 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THR M 9 " --> pdb=" O LEU M 24 " (cutoff:3.500A) removed outlier: 7.507A pdb=" N LEU M 24 " --> pdb=" O THR M 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VAL M 37 " --> pdb=" O LEU M 71 " (cutoff:3.500A) removed outlier: 7.544A pdb=" N ILE M 73 " --> pdb=" O VAL M 37 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VAL M 39 " --> pdb=" O ILE M 73 " (cutoff:3.500A) removed outlier: 7.922A pdb=" N GLY M 75 " --> pdb=" O VAL M 39 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N ILE M 73 " --> pdb=" O VAL M 53 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N VAL M 53 " --> pdb=" O ILE M 73 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N GLY M 75 " --> pdb=" O LEU M 51 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'N' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEU N 49 " --> pdb=" O VAL N 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARG N 38 " --> pdb=" O THR N 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THR N 47 " --> pdb=" O ARG N 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHE N 40 " --> pdb=" O TYR N 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYR N 45 " --> pdb=" O PHE N 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARG N 15 " --> pdb=" O LEU N 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEU N 75 " --> pdb=" O ARG N 15 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'O' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEU O 49 " --> pdb=" O VAL O 36 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N ARG O 38 " --> pdb=" O THR O 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THR O 47 " --> pdb=" O ARG O 38 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N PHE O 40 " --> pdb=" O TYR O 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYR O 45 " --> pdb=" O PHE O 40 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N ARG O 15 " --> pdb=" O LEU O 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEU O 75 " --> pdb=" O ARG O 15 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'P' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEU P 35 " --> pdb=" O ARG P 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARG P 51 " --> pdb=" O LEU P 35 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N TYR P 45 " --> pdb=" O VAL P 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA P 77 " --> pdb=" O GLU P 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARG P 15 " --> pdb=" O LEU P 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEU P 75 " --> pdb=" O ARG P 15 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'Q' and resid 2 through 10 removed outlier: 6.614A pdb=" N VAL Q 26 " --> pdb=" O GLU Q 7 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N THR Q 9 " --> pdb=" O LEU Q 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEU Q 24 " --> pdb=" O THR Q 9 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N VAL Q 37 " --> pdb=" O LEU Q 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILE Q 73 " --> pdb=" O VAL Q 37 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VAL Q 39 " --> pdb=" O ILE Q 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLY Q 75 " --> pdb=" O VAL Q 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILE Q 73 " --> pdb=" O VAL Q 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VAL Q 53 " --> pdb=" O ILE Q 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLY Q 75 " --> pdb=" O LEU Q 51 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'R' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEU R 49 " --> pdb=" O VAL R 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARG R 38 " --> pdb=" O THR R 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THR R 47 " --> pdb=" O ARG R 38 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N PHE R 40 " --> pdb=" O TYR R 45 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N TYR R 45 " --> pdb=" O PHE R 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARG R 15 " --> pdb=" O LEU R 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEU R 75 " --> pdb=" O ARG R 15 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'S' and resid 34 through 42 removed outlier: 6.361A pdb=" N LEU S 49 " --> pdb=" O VAL S 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARG S 38 " --> pdb=" O THR S 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THR S 47 " --> pdb=" O ARG S 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHE S 40 " --> pdb=" O TYR S 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYR S 45 " --> pdb=" O PHE S 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARG S 15 " --> pdb=" O LEU S 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEU S 75 " --> pdb=" O ARG S 15 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'T' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEU T 35 " --> pdb=" O ARG T 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARG T 51 " --> pdb=" O LEU T 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYR T 45 " --> pdb=" O VAL T 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA T 77 " --> pdb=" O GLU T 13 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ARG T 15 " --> pdb=" O LEU T 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEU T 75 " --> pdb=" O ARG T 15 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'U' and resid 2 through 10 removed outlier: 6.614A pdb=" N VAL U 26 " --> pdb=" O GLU U 7 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N THR U 9 " --> pdb=" O LEU U 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEU U 24 " --> pdb=" O THR U 9 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N VAL U 37 " --> pdb=" O LEU U 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILE U 73 " --> pdb=" O VAL U 37 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VAL U 39 " --> pdb=" O ILE U 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLY U 75 " --> pdb=" O VAL U 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILE U 73 " --> pdb=" O VAL U 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VAL U 53 " --> pdb=" O ILE U 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLY U 75 " --> pdb=" O LEU U 51 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'V' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEU V 49 " --> pdb=" O VAL V 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARG V 38 " --> pdb=" O THR V 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THR V 47 " --> pdb=" O ARG V 38 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N PHE V 40 " --> pdb=" O TYR V 45 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N TYR V 45 " --> pdb=" O PHE V 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARG V 15 " --> pdb=" O LEU V 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEU V 75 " --> pdb=" O ARG V 15 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'W' and resid 34 through 42 removed outlier: 6.361A pdb=" N LEU W 49 " --> pdb=" O VAL W 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARG W 38 " --> pdb=" O THR W 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THR W 47 " --> pdb=" O ARG W 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHE W 40 " --> pdb=" O TYR W 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYR W 45 " --> pdb=" O PHE W 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARG W 15 " --> pdb=" O LEU W 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEU W 75 " --> pdb=" O ARG W 15 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'X' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEU X 35 " --> pdb=" O ARG X 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARG X 51 " --> pdb=" O LEU X 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYR X 45 " --> pdb=" O VAL X 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA X 77 " --> pdb=" O GLU X 13 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ARG X 15 " --> pdb=" O LEU X 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEU X 75 " --> pdb=" O ARG X 15 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'Y' and resid 2 through 10 removed outlier: 6.614A pdb=" N VAL Y 26 " --> pdb=" O GLU Y 7 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N THR Y 9 " --> pdb=" O LEU Y 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEU Y 24 " --> pdb=" O THR Y 9 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N VAL Y 37 " --> pdb=" O LEU Y 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILE Y 73 " --> pdb=" O VAL Y 37 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VAL Y 39 " --> pdb=" O ILE Y 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLY Y 75 " --> pdb=" O VAL Y 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILE Y 73 " --> pdb=" O VAL Y 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VAL Y 53 " --> pdb=" O ILE Y 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLY Y 75 " --> pdb=" O LEU Y 51 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'Z' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEU Z 49 " --> pdb=" O VAL Z 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARG Z 38 " --> pdb=" O THR Z 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THR Z 47 " --> pdb=" O ARG Z 38 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N PHE Z 40 " --> pdb=" O TYR Z 45 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N TYR Z 45 " --> pdb=" O PHE Z 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARG Z 15 " --> pdb=" O LEU Z 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEU Z 75 " --> pdb=" O ARG Z 15 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain '0' and resid 34 through 42 removed outlier: 6.361A pdb=" N LEU 0 49 " --> pdb=" O VAL 0 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARG 0 38 " --> pdb=" O THR 0 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THR 0 47 " --> pdb=" O ARG 0 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHE 0 40 " --> pdb=" O TYR 0 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYR 0 45 " --> pdb=" O PHE 0 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARG 0 15 " --> pdb=" O LEU 0 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEU 0 75 " --> pdb=" O ARG 0 15 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain '1' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEU 1 35 " --> pdb=" O ARG 1 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARG 1 51 " --> pdb=" O LEU 1 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYR 1 45 " --> pdb=" O VAL 1 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA 1 77 " --> pdb=" O GLU 1 13 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ARG 1 15 " --> pdb=" O LEU 1 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEU 1 75 " --> pdb=" O ARG 1 15 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain '2' and resid 2 through 10 removed outlier: 6.614A pdb=" N VAL 2 26 " --> pdb=" O GLU 2 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THR 2 9 " --> pdb=" O LEU 2 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEU 2 24 " --> pdb=" O THR 2 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VAL 2 37 " --> pdb=" O LEU 2 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILE 2 73 " --> pdb=" O VAL 2 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VAL 2 39 " --> pdb=" O ILE 2 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLY 2 75 " --> pdb=" O VAL 2 39 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N ILE 2 73 " --> pdb=" O VAL 2 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VAL 2 53 " --> pdb=" O ILE 2 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLY 2 75 " --> pdb=" O LEU 2 51 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain '3' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEU 3 49 " --> pdb=" O VAL 3 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARG 3 38 " --> pdb=" O THR 3 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THR 3 47 " --> pdb=" O ARG 3 38 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N PHE 3 40 " --> pdb=" O TYR 3 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYR 3 45 " --> pdb=" O PHE 3 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARG 3 15 " --> pdb=" O LEU 3 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEU 3 75 " --> pdb=" O ARG 3 15 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain '4' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEU 4 49 " --> pdb=" O VAL 4 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARG 4 38 " --> pdb=" O THR 4 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THR 4 47 " --> pdb=" O ARG 4 38 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N PHE 4 40 " --> pdb=" O TYR 4 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYR 4 45 " --> pdb=" O PHE 4 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARG 4 15 " --> pdb=" O LEU 4 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEU 4 75 " --> pdb=" O ARG 4 15 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain '5' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEU 5 35 " --> pdb=" O ARG 5 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARG 5 51 " --> pdb=" O LEU 5 35 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N TYR 5 45 " --> pdb=" O VAL 5 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA 5 77 " --> pdb=" O GLU 5 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARG 5 15 " --> pdb=" O LEU 5 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEU 5 75 " --> pdb=" O ARG 5 15 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain '6' and resid 2 through 10 removed outlier: 6.614A pdb=" N VAL 6 26 " --> pdb=" O GLU 6 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THR 6 9 " --> pdb=" O LEU 6 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEU 6 24 " --> pdb=" O THR 6 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VAL 6 37 " --> pdb=" O LEU 6 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILE 6 73 " --> pdb=" O VAL 6 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VAL 6 39 " --> pdb=" O ILE 6 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLY 6 75 " --> pdb=" O VAL 6 39 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N ILE 6 73 " --> pdb=" O VAL 6 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VAL 6 53 " --> pdb=" O ILE 6 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLY 6 75 " --> pdb=" O LEU 6 51 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain '7' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEU 7 49 " --> pdb=" O VAL 7 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARG 7 38 " --> pdb=" O THR 7 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THR 7 47 " --> pdb=" O ARG 7 38 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N PHE 7 40 " --> pdb=" O TYR 7 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYR 7 45 " --> pdb=" O PHE 7 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARG 7 15 " --> pdb=" O LEU 7 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEU 7 75 " --> pdb=" O ARG 7 15 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain '8' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEU 8 49 " --> pdb=" O VAL 8 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARG 8 38 " --> pdb=" O THR 8 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THR 8 47 " --> pdb=" O ARG 8 38 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N PHE 8 40 " --> pdb=" O TYR 8 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYR 8 45 " --> pdb=" O PHE 8 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARG 8 15 " --> pdb=" O LEU 8 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEU 8 75 " --> pdb=" O ARG 8 15 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain '9' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEU 9 35 " --> pdb=" O ARG 9 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARG 9 51 " --> pdb=" O LEU 9 35 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N TYR 9 45 " --> pdb=" O VAL 9 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA 9 77 " --> pdb=" O GLU 9 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARG 9 15 " --> pdb=" O LEU 9 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEU 9 75 " --> pdb=" O ARG 9 15 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'a' and resid 2 through 10 removed outlier: 6.614A pdb=" N VAL a 26 " --> pdb=" O GLU a 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THR a 9 " --> pdb=" O LEU a 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEU a 24 " --> pdb=" O THR a 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VAL a 37 " --> pdb=" O LEU a 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILE a 73 " --> pdb=" O VAL a 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VAL a 39 " --> pdb=" O ILE a 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLY a 75 " --> pdb=" O VAL a 39 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N ILE a 73 " --> pdb=" O VAL a 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VAL a 53 " --> pdb=" O ILE a 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLY a 75 " --> pdb=" O LEU a 51 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'b' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEU b 49 " --> pdb=" O VAL b 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARG b 38 " --> pdb=" O THR b 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THR b 47 " --> pdb=" O ARG b 38 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N PHE b 40 " --> pdb=" O TYR b 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYR b 45 " --> pdb=" O PHE b 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARG b 15 " --> pdb=" O LEU b 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEU b 75 " --> pdb=" O ARG b 15 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'c' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEU c 49 " --> pdb=" O VAL c 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARG c 38 " --> pdb=" O THR c 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THR c 47 " --> pdb=" O ARG c 38 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N PHE c 40 " --> pdb=" O TYR c 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYR c 45 " --> pdb=" O PHE c 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARG c 15 " --> pdb=" O LEU c 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEU c 75 " --> pdb=" O ARG c 15 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'd' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEU d 35 " --> pdb=" O ARG d 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARG d 51 " --> pdb=" O LEU d 35 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N TYR d 45 " --> pdb=" O VAL d 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA d 77 " --> pdb=" O GLU d 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARG d 15 " --> pdb=" O LEU d 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEU d 75 " --> pdb=" O ARG d 15 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'e' and resid 2 through 10 removed outlier: 6.614A pdb=" N VAL e 26 " --> pdb=" O GLU e 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THR e 9 " --> pdb=" O LEU e 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEU e 24 " --> pdb=" O THR e 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VAL e 37 " --> pdb=" O LEU e 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILE e 73 " --> pdb=" O VAL e 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VAL e 39 " --> pdb=" O ILE e 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLY e 75 " --> pdb=" O VAL e 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILE e 73 " --> pdb=" O VAL e 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VAL e 53 " --> pdb=" O ILE e 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLY e 75 " --> pdb=" O LEU e 51 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'f' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEU f 49 " --> pdb=" O VAL f 36 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ARG f 38 " --> pdb=" O THR f 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THR f 47 " --> pdb=" O ARG f 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHE f 40 " --> pdb=" O TYR f 45 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N TYR f 45 " --> pdb=" O PHE f 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARG f 15 " --> pdb=" O LEU f 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEU f 75 " --> pdb=" O ARG f 15 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'g' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEU g 49 " --> pdb=" O VAL g 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARG g 38 " --> pdb=" O THR g 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THR g 47 " --> pdb=" O ARG g 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHE g 40 " --> pdb=" O TYR g 45 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N TYR g 45 " --> pdb=" O PHE g 40 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N ARG g 15 " --> pdb=" O LEU g 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEU g 75 " --> pdb=" O ARG g 15 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'h' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEU h 35 " --> pdb=" O ARG h 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARG h 51 " --> pdb=" O LEU h 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYR h 45 " --> pdb=" O VAL h 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA h 77 " --> pdb=" O GLU h 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARG h 15 " --> pdb=" O LEU h 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEU h 75 " --> pdb=" O ARG h 15 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'i' and resid 2 through 10 removed outlier: 6.614A pdb=" N VAL i 26 " --> pdb=" O GLU i 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THR i 9 " --> pdb=" O LEU i 24 " (cutoff:3.500A) removed outlier: 7.507A pdb=" N LEU i 24 " --> pdb=" O THR i 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VAL i 37 " --> pdb=" O LEU i 71 " (cutoff:3.500A) removed outlier: 7.544A pdb=" N ILE i 73 " --> pdb=" O VAL i 37 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VAL i 39 " --> pdb=" O ILE i 73 " (cutoff:3.500A) removed outlier: 7.922A pdb=" N GLY i 75 " --> pdb=" O VAL i 39 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N ILE i 73 " --> pdb=" O VAL i 53 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N VAL i 53 " --> pdb=" O ILE i 73 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N GLY i 75 " --> pdb=" O LEU i 51 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'j' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEU j 49 " --> pdb=" O VAL j 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARG j 38 " --> pdb=" O THR j 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THR j 47 " --> pdb=" O ARG j 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHE j 40 " --> pdb=" O TYR j 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYR j 45 " --> pdb=" O PHE j 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARG j 15 " --> pdb=" O LEU j 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEU j 75 " --> pdb=" O ARG j 15 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'k' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEU k 49 " --> pdb=" O VAL k 36 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N ARG k 38 " --> pdb=" O THR k 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THR k 47 " --> pdb=" O ARG k 38 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N PHE k 40 " --> pdb=" O TYR k 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYR k 45 " --> pdb=" O PHE k 40 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N ARG k 15 " --> pdb=" O LEU k 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEU k 75 " --> pdb=" O ARG k 15 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'l' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEU l 35 " --> pdb=" O ARG l 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARG l 51 " --> pdb=" O LEU l 35 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N TYR l 45 " --> pdb=" O VAL l 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA l 77 " --> pdb=" O GLU l 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARG l 15 " --> pdb=" O LEU l 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEU l 75 " --> pdb=" O ARG l 15 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'm' and resid 2 through 10 removed outlier: 6.614A pdb=" N VAL m 26 " --> pdb=" O GLU m 7 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N THR m 9 " --> pdb=" O LEU m 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEU m 24 " --> pdb=" O THR m 9 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N VAL m 37 " --> pdb=" O LEU m 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILE m 73 " --> pdb=" O VAL m 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VAL m 39 " --> pdb=" O ILE m 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLY m 75 " --> pdb=" O VAL m 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILE m 73 " --> pdb=" O VAL m 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VAL m 53 " --> pdb=" O ILE m 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLY m 75 " --> pdb=" O LEU m 51 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'n' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEU n 49 " --> pdb=" O VAL n 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARG n 38 " --> pdb=" O THR n 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THR n 47 " --> pdb=" O ARG n 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHE n 40 " --> pdb=" O TYR n 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYR n 45 " --> pdb=" O PHE n 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARG n 15 " --> pdb=" O LEU n 75 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N LEU n 75 " --> pdb=" O ARG n 15 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'o' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEU o 49 " --> pdb=" O VAL o 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARG o 38 " --> pdb=" O THR o 47 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THR o 47 " --> pdb=" O ARG o 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHE o 40 " --> pdb=" O TYR o 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYR o 45 " --> pdb=" O PHE o 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARG o 15 " --> pdb=" O LEU o 75 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N LEU o 75 " --> pdb=" O ARG o 15 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'p' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEU p 35 " --> pdb=" O ARG p 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARG p 51 " --> pdb=" O LEU p 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYR p 45 " --> pdb=" O VAL p 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA p 77 " --> pdb=" O GLU p 13 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ARG p 15 " --> pdb=" O LEU p 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEU p 75 " --> pdb=" O ARG p 15 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'q' and resid 2 through 10 removed outlier: 6.614A pdb=" N VAL q 26 " --> pdb=" O GLU q 7 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N THR q 9 " --> pdb=" O LEU q 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEU q 24 " --> pdb=" O THR q 9 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N VAL q 37 " --> pdb=" O LEU q 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILE q 73 " --> pdb=" O VAL q 37 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VAL q 39 " --> pdb=" O ILE q 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLY q 75 " --> pdb=" O VAL q 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILE q 73 " --> pdb=" O VAL q 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VAL q 53 " --> pdb=" O ILE q 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLY q 75 " --> pdb=" O LEU q 51 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'r' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEU r 49 " --> pdb=" O VAL r 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARG r 38 " --> pdb=" O THR r 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THR r 47 " --> pdb=" O ARG r 38 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N PHE r 40 " --> pdb=" O TYR r 45 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N TYR r 45 " --> pdb=" O PHE r 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARG r 15 " --> pdb=" O LEU r 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEU r 75 " --> pdb=" O ARG r 15 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 's' and resid 34 through 42 removed outlier: 6.361A pdb=" N LEU s 49 " --> pdb=" O VAL s 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARG s 38 " --> pdb=" O THR s 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THR s 47 " --> pdb=" O ARG s 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHE s 40 " --> pdb=" O TYR s 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYR s 45 " --> pdb=" O PHE s 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARG s 15 " --> pdb=" O LEU s 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEU s 75 " --> pdb=" O ARG s 15 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 't' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEU t 35 " --> pdb=" O ARG t 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARG t 51 " --> pdb=" O LEU t 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYR t 45 " --> pdb=" O VAL t 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA t 77 " --> pdb=" O GLU t 13 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ARG t 15 " --> pdb=" O LEU t 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEU t 75 " --> pdb=" O ARG t 15 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'u' and resid 2 through 10 removed outlier: 6.614A pdb=" N VAL u 26 " --> pdb=" O GLU u 7 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N THR u 9 " --> pdb=" O LEU u 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEU u 24 " --> pdb=" O THR u 9 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N VAL u 37 " --> pdb=" O LEU u 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILE u 73 " --> pdb=" O VAL u 37 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VAL u 39 " --> pdb=" O ILE u 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLY u 75 " --> pdb=" O VAL u 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILE u 73 " --> pdb=" O VAL u 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VAL u 53 " --> pdb=" O ILE u 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLY u 75 " --> pdb=" O LEU u 51 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'v' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEU v 49 " --> pdb=" O VAL v 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARG v 38 " --> pdb=" O THR v 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THR v 47 " --> pdb=" O ARG v 38 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N PHE v 40 " --> pdb=" O TYR v 45 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N TYR v 45 " --> pdb=" O PHE v 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARG v 15 " --> pdb=" O LEU v 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEU v 75 " --> pdb=" O ARG v 15 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'w' and resid 34 through 42 removed outlier: 6.361A pdb=" N LEU w 49 " --> pdb=" O VAL w 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARG w 38 " --> pdb=" O THR w 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THR w 47 " --> pdb=" O ARG w 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHE w 40 " --> pdb=" O TYR w 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYR w 45 " --> pdb=" O PHE w 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARG w 15 " --> pdb=" O LEU w 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEU w 75 " --> pdb=" O ARG w 15 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'x' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEU x 35 " --> pdb=" O ARG x 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARG x 51 " --> pdb=" O LEU x 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYR x 45 " --> pdb=" O VAL x 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA x 77 " --> pdb=" O GLU x 13 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ARG x 15 " --> pdb=" O LEU x 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEU x 75 " --> pdb=" O ARG x 15 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'y' and resid 2 through 10 removed outlier: 6.614A pdb=" N VAL y 26 " --> pdb=" O GLU y 7 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N THR y 9 " --> pdb=" O LEU y 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEU y 24 " --> pdb=" O THR y 9 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N VAL y 37 " --> pdb=" O LEU y 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILE y 73 " --> pdb=" O VAL y 37 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VAL y 39 " --> pdb=" O ILE y 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLY y 75 " --> pdb=" O VAL y 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILE y 73 " --> pdb=" O VAL y 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VAL y 53 " --> pdb=" O ILE y 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLY y 75 " --> pdb=" O LEU y 51 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'z' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEU z 49 " --> pdb=" O VAL z 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARG z 38 " --> pdb=" O THR z 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THR z 47 " --> pdb=" O ARG z 38 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N PHE z 40 " --> pdb=" O TYR z 45 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N TYR z 45 " --> pdb=" O PHE z 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARG z 15 " --> pdb=" O LEU z 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEU z 75 " --> pdb=" O ARG z 15 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'AA' and resid 34 through 42 removed outlier: 6.361A pdb=" N LEUAA 49 " --> pdb=" O VALAA 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGAA 38 " --> pdb=" O THRAA 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRAA 47 " --> pdb=" O ARGAA 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHEAA 40 " --> pdb=" O TYRAA 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRAA 45 " --> pdb=" O PHEAA 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARGAA 15 " --> pdb=" O LEUAA 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUAA 75 " --> pdb=" O ARGAA 15 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'AB' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUAB 35 " --> pdb=" O ARGAB 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGAB 51 " --> pdb=" O LEUAB 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYRAB 45 " --> pdb=" O VALAB 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALAAB 77 " --> pdb=" O GLUAB 13 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ARGAB 15 " --> pdb=" O LEUAB 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUAB 75 " --> pdb=" O ARGAB 15 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'AC' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALAC 26 " --> pdb=" O GLUAC 7 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N THRAC 9 " --> pdb=" O LEUAC 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUAC 24 " --> pdb=" O THRAC 9 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N VALAC 37 " --> pdb=" O LEUAC 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILEAC 73 " --> pdb=" O VALAC 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALAC 39 " --> pdb=" O ILEAC 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYAC 75 " --> pdb=" O VALAC 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILEAC 73 " --> pdb=" O VALAC 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALAC 53 " --> pdb=" O ILEAC 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYAC 75 " --> pdb=" O LEUAC 51 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'AD' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUAD 49 " --> pdb=" O VALAD 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGAD 38 " --> pdb=" O THRAD 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRAD 47 " --> pdb=" O ARGAD 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHEAD 40 " --> pdb=" O TYRAD 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYRAD 45 " --> pdb=" O PHEAD 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGAD 15 " --> pdb=" O LEUAD 75 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N LEUAD 75 " --> pdb=" O ARGAD 15 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'AE' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUAE 49 " --> pdb=" O VALAE 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGAE 38 " --> pdb=" O THRAE 47 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THRAE 47 " --> pdb=" O ARGAE 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHEAE 40 " --> pdb=" O TYRAE 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRAE 45 " --> pdb=" O PHEAE 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARGAE 15 " --> pdb=" O LEUAE 75 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N LEUAE 75 " --> pdb=" O ARGAE 15 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'AF' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUAF 35 " --> pdb=" O ARGAF 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGAF 51 " --> pdb=" O LEUAF 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYRAF 45 " --> pdb=" O VALAF 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALAAF 77 " --> pdb=" O GLUAF 13 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ARGAF 15 " --> pdb=" O LEUAF 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUAF 75 " --> pdb=" O ARGAF 15 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'AG' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALAG 26 " --> pdb=" O GLUAG 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THRAG 9 " --> pdb=" O LEUAG 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUAG 24 " --> pdb=" O THRAG 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALAG 37 " --> pdb=" O LEUAG 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILEAG 73 " --> pdb=" O VALAG 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALAG 39 " --> pdb=" O ILEAG 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYAG 75 " --> pdb=" O VALAG 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILEAG 73 " --> pdb=" O VALAG 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALAG 53 " --> pdb=" O ILEAG 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYAG 75 " --> pdb=" O LEUAG 51 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'AH' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUAH 49 " --> pdb=" O VALAH 36 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ARGAH 38 " --> pdb=" O THRAH 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRAH 47 " --> pdb=" O ARGAH 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHEAH 40 " --> pdb=" O TYRAH 45 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N TYRAH 45 " --> pdb=" O PHEAH 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGAH 15 " --> pdb=" O LEUAH 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUAH 75 " --> pdb=" O ARGAH 15 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'AI' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUAI 49 " --> pdb=" O VALAI 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGAI 38 " --> pdb=" O THRAI 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRAI 47 " --> pdb=" O ARGAI 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHEAI 40 " --> pdb=" O TYRAI 45 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N TYRAI 45 " --> pdb=" O PHEAI 40 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N ARGAI 15 " --> pdb=" O LEUAI 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUAI 75 " --> pdb=" O ARGAI 15 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'AJ' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUAJ 35 " --> pdb=" O ARGAJ 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGAJ 51 " --> pdb=" O LEUAJ 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYRAJ 45 " --> pdb=" O VALAJ 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALAAJ 77 " --> pdb=" O GLUAJ 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGAJ 15 " --> pdb=" O LEUAJ 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUAJ 75 " --> pdb=" O ARGAJ 15 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'AK' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALAK 26 " --> pdb=" O GLUAK 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THRAK 9 " --> pdb=" O LEUAK 24 " (cutoff:3.500A) removed outlier: 7.507A pdb=" N LEUAK 24 " --> pdb=" O THRAK 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALAK 37 " --> pdb=" O LEUAK 71 " (cutoff:3.500A) removed outlier: 7.544A pdb=" N ILEAK 73 " --> pdb=" O VALAK 37 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VALAK 39 " --> pdb=" O ILEAK 73 " (cutoff:3.500A) removed outlier: 7.922A pdb=" N GLYAK 75 " --> pdb=" O VALAK 39 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N ILEAK 73 " --> pdb=" O VALAK 53 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N VALAK 53 " --> pdb=" O ILEAK 73 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N GLYAK 75 " --> pdb=" O LEUAK 51 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'AL' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUAL 49 " --> pdb=" O VALAL 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGAL 38 " --> pdb=" O THRAL 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRAL 47 " --> pdb=" O ARGAL 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHEAL 40 " --> pdb=" O TYRAL 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYRAL 45 " --> pdb=" O PHEAL 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGAL 15 " --> pdb=" O LEUAL 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUAL 75 " --> pdb=" O ARGAL 15 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'AM' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUAM 49 " --> pdb=" O VALAM 36 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N ARGAM 38 " --> pdb=" O THRAM 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRAM 47 " --> pdb=" O ARGAM 38 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N PHEAM 40 " --> pdb=" O TYRAM 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRAM 45 " --> pdb=" O PHEAM 40 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N ARGAM 15 " --> pdb=" O LEUAM 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUAM 75 " --> pdb=" O ARGAM 15 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'AN' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUAN 35 " --> pdb=" O ARGAN 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGAN 51 " --> pdb=" O LEUAN 35 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N TYRAN 45 " --> pdb=" O VALAN 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALAAN 77 " --> pdb=" O GLUAN 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGAN 15 " --> pdb=" O LEUAN 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUAN 75 " --> pdb=" O ARGAN 15 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'AO' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALAO 26 " --> pdb=" O GLUAO 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THRAO 9 " --> pdb=" O LEUAO 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUAO 24 " --> pdb=" O THRAO 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALAO 37 " --> pdb=" O LEUAO 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILEAO 73 " --> pdb=" O VALAO 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALAO 39 " --> pdb=" O ILEAO 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYAO 75 " --> pdb=" O VALAO 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILEAO 73 " --> pdb=" O VALAO 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALAO 53 " --> pdb=" O ILEAO 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYAO 75 " --> pdb=" O LEUAO 51 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'AP' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUAP 49 " --> pdb=" O VALAP 36 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ARGAP 38 " --> pdb=" O THRAP 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRAP 47 " --> pdb=" O ARGAP 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHEAP 40 " --> pdb=" O TYRAP 45 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N TYRAP 45 " --> pdb=" O PHEAP 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGAP 15 " --> pdb=" O LEUAP 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUAP 75 " --> pdb=" O ARGAP 15 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'AQ' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUAQ 49 " --> pdb=" O VALAQ 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGAQ 38 " --> pdb=" O THRAQ 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRAQ 47 " --> pdb=" O ARGAQ 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHEAQ 40 " --> pdb=" O TYRAQ 45 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N TYRAQ 45 " --> pdb=" O PHEAQ 40 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N ARGAQ 15 " --> pdb=" O LEUAQ 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUAQ 75 " --> pdb=" O ARGAQ 15 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'AR' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUAR 35 " --> pdb=" O ARGAR 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGAR 51 " --> pdb=" O LEUAR 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYRAR 45 " --> pdb=" O VALAR 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALAAR 77 " --> pdb=" O GLUAR 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGAR 15 " --> pdb=" O LEUAR 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUAR 75 " --> pdb=" O ARGAR 15 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'AS' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALAS 26 " --> pdb=" O GLUAS 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THRAS 9 " --> pdb=" O LEUAS 24 " (cutoff:3.500A) removed outlier: 7.507A pdb=" N LEUAS 24 " --> pdb=" O THRAS 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALAS 37 " --> pdb=" O LEUAS 71 " (cutoff:3.500A) removed outlier: 7.544A pdb=" N ILEAS 73 " --> pdb=" O VALAS 37 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VALAS 39 " --> pdb=" O ILEAS 73 " (cutoff:3.500A) removed outlier: 7.922A pdb=" N GLYAS 75 " --> pdb=" O VALAS 39 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N ILEAS 73 " --> pdb=" O VALAS 53 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N VALAS 53 " --> pdb=" O ILEAS 73 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N GLYAS 75 " --> pdb=" O LEUAS 51 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'AT' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUAT 49 " --> pdb=" O VALAT 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGAT 38 " --> pdb=" O THRAT 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRAT 47 " --> pdb=" O ARGAT 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHEAT 40 " --> pdb=" O TYRAT 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYRAT 45 " --> pdb=" O PHEAT 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGAT 15 " --> pdb=" O LEUAT 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUAT 75 " --> pdb=" O ARGAT 15 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'AU' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUAU 49 " --> pdb=" O VALAU 36 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N ARGAU 38 " --> pdb=" O THRAU 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRAU 47 " --> pdb=" O ARGAU 38 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N PHEAU 40 " --> pdb=" O TYRAU 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRAU 45 " --> pdb=" O PHEAU 40 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N ARGAU 15 " --> pdb=" O LEUAU 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUAU 75 " --> pdb=" O ARGAU 15 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'AV' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUAV 35 " --> pdb=" O ARGAV 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGAV 51 " --> pdb=" O LEUAV 35 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N TYRAV 45 " --> pdb=" O VALAV 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALAAV 77 " --> pdb=" O GLUAV 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGAV 15 " --> pdb=" O LEUAV 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUAV 75 " --> pdb=" O ARGAV 15 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'AW' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALAW 26 " --> pdb=" O GLUAW 7 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N THRAW 9 " --> pdb=" O LEUAW 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUAW 24 " --> pdb=" O THRAW 9 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N VALAW 37 " --> pdb=" O LEUAW 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILEAW 73 " --> pdb=" O VALAW 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALAW 39 " --> pdb=" O ILEAW 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYAW 75 " --> pdb=" O VALAW 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILEAW 73 " --> pdb=" O VALAW 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALAW 53 " --> pdb=" O ILEAW 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYAW 75 " --> pdb=" O LEUAW 51 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'AX' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUAX 49 " --> pdb=" O VALAX 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGAX 38 " --> pdb=" O THRAX 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRAX 47 " --> pdb=" O ARGAX 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHEAX 40 " --> pdb=" O TYRAX 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYRAX 45 " --> pdb=" O PHEAX 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGAX 15 " --> pdb=" O LEUAX 75 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N LEUAX 75 " --> pdb=" O ARGAX 15 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'AY' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUAY 49 " --> pdb=" O VALAY 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGAY 38 " --> pdb=" O THRAY 47 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THRAY 47 " --> pdb=" O ARGAY 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHEAY 40 " --> pdb=" O TYRAY 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRAY 45 " --> pdb=" O PHEAY 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARGAY 15 " --> pdb=" O LEUAY 75 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N LEUAY 75 " --> pdb=" O ARGAY 15 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'AZ' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUAZ 35 " --> pdb=" O ARGAZ 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGAZ 51 " --> pdb=" O LEUAZ 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYRAZ 45 " --> pdb=" O VALAZ 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALAAZ 77 " --> pdb=" O GLUAZ 13 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ARGAZ 15 " --> pdb=" O LEUAZ 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUAZ 75 " --> pdb=" O ARGAZ 15 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'A0' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALA0 26 " --> pdb=" O GLUA0 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THRA0 9 " --> pdb=" O LEUA0 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUA0 24 " --> pdb=" O THRA0 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALA0 37 " --> pdb=" O LEUA0 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILEA0 73 " --> pdb=" O VALA0 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALA0 39 " --> pdb=" O ILEA0 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYA0 75 " --> pdb=" O VALA0 39 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N ILEA0 73 " --> pdb=" O VALA0 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALA0 53 " --> pdb=" O ILEA0 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYA0 75 " --> pdb=" O LEUA0 51 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'A1' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUA1 49 " --> pdb=" O VALA1 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGA1 38 " --> pdb=" O THRA1 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRA1 47 " --> pdb=" O ARGA1 38 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N PHEA1 40 " --> pdb=" O TYRA1 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYRA1 45 " --> pdb=" O PHEA1 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGA1 15 " --> pdb=" O LEUA1 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUA1 75 " --> pdb=" O ARGA1 15 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'A2' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUA2 49 " --> pdb=" O VALA2 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGA2 38 " --> pdb=" O THRA2 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRA2 47 " --> pdb=" O ARGA2 38 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N PHEA2 40 " --> pdb=" O TYRA2 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRA2 45 " --> pdb=" O PHEA2 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARGA2 15 " --> pdb=" O LEUA2 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUA2 75 " --> pdb=" O ARGA2 15 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'A3' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUA3 35 " --> pdb=" O ARGA3 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGA3 51 " --> pdb=" O LEUA3 35 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N TYRA3 45 " --> pdb=" O VALA3 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALAA3 77 " --> pdb=" O GLUA3 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGA3 15 " --> pdb=" O LEUA3 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUA3 75 " --> pdb=" O ARGA3 15 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain 'A4' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALA4 26 " --> pdb=" O GLUA4 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THRA4 9 " --> pdb=" O LEUA4 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUA4 24 " --> pdb=" O THRA4 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALA4 37 " --> pdb=" O LEUA4 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILEA4 73 " --> pdb=" O VALA4 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALA4 39 " --> pdb=" O ILEA4 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYA4 75 " --> pdb=" O VALA4 39 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N ILEA4 73 " --> pdb=" O VALA4 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALA4 53 " --> pdb=" O ILEA4 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYA4 75 " --> pdb=" O LEUA4 51 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'A5' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUA5 49 " --> pdb=" O VALA5 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGA5 38 " --> pdb=" O THRA5 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRA5 47 " --> pdb=" O ARGA5 38 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N PHEA5 40 " --> pdb=" O TYRA5 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYRA5 45 " --> pdb=" O PHEA5 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGA5 15 " --> pdb=" O LEUA5 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUA5 75 " --> pdb=" O ARGA5 15 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 'A6' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUA6 49 " --> pdb=" O VALA6 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGA6 38 " --> pdb=" O THRA6 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRA6 47 " --> pdb=" O ARGA6 38 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N PHEA6 40 " --> pdb=" O TYRA6 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRA6 45 " --> pdb=" O PHEA6 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARGA6 15 " --> pdb=" O LEUA6 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUA6 75 " --> pdb=" O ARGA6 15 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 'A7' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUA7 35 " --> pdb=" O ARGA7 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGA7 51 " --> pdb=" O LEUA7 35 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N TYRA7 45 " --> pdb=" O VALA7 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALAA7 77 " --> pdb=" O GLUA7 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGA7 15 " --> pdb=" O LEUA7 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUA7 75 " --> pdb=" O ARGA7 15 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain 'A8' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALA8 26 " --> pdb=" O GLUA8 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THRA8 9 " --> pdb=" O LEUA8 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUA8 24 " --> pdb=" O THRA8 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALA8 37 " --> pdb=" O LEUA8 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILEA8 73 " --> pdb=" O VALA8 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALA8 39 " --> pdb=" O ILEA8 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYA8 75 " --> pdb=" O VALA8 39 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N ILEA8 73 " --> pdb=" O VALA8 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALA8 53 " --> pdb=" O ILEA8 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYA8 75 " --> pdb=" O LEUA8 51 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain 'A9' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUA9 49 " --> pdb=" O VALA9 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGA9 38 " --> pdb=" O THRA9 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRA9 47 " --> pdb=" O ARGA9 38 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N PHEA9 40 " --> pdb=" O TYRA9 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYRA9 45 " --> pdb=" O PHEA9 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGA9 15 " --> pdb=" O LEUA9 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUA9 75 " --> pdb=" O ARGA9 15 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain 'BA' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUBA 49 " --> pdb=" O VALBA 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGBA 38 " --> pdb=" O THRBA 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRBA 47 " --> pdb=" O ARGBA 38 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N PHEBA 40 " --> pdb=" O TYRBA 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRBA 45 " --> pdb=" O PHEBA 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARGBA 15 " --> pdb=" O LEUBA 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUBA 75 " --> pdb=" O ARGBA 15 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'BB' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUBB 35 " --> pdb=" O ARGBB 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGBB 51 " --> pdb=" O LEUBB 35 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N TYRBB 45 " --> pdb=" O VALBB 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALABB 77 " --> pdb=" O GLUBB 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGBB 15 " --> pdb=" O LEUBB 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUBB 75 " --> pdb=" O ARGBB 15 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain 'BC' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALBC 26 " --> pdb=" O GLUBC 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THRBC 9 " --> pdb=" O LEUBC 24 " (cutoff:3.500A) removed outlier: 7.507A pdb=" N LEUBC 24 " --> pdb=" O THRBC 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALBC 37 " --> pdb=" O LEUBC 71 " (cutoff:3.500A) removed outlier: 7.544A pdb=" N ILEBC 73 " --> pdb=" O VALBC 37 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VALBC 39 " --> pdb=" O ILEBC 73 " (cutoff:3.500A) removed outlier: 7.922A pdb=" N GLYBC 75 " --> pdb=" O VALBC 39 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N ILEBC 73 " --> pdb=" O VALBC 53 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N VALBC 53 " --> pdb=" O ILEBC 73 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N GLYBC 75 " --> pdb=" O LEUBC 51 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'BD' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUBD 49 " --> pdb=" O VALBD 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGBD 38 " --> pdb=" O THRBD 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRBD 47 " --> pdb=" O ARGBD 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHEBD 40 " --> pdb=" O TYRBD 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYRBD 45 " --> pdb=" O PHEBD 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGBD 15 " --> pdb=" O LEUBD 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUBD 75 " --> pdb=" O ARGBD 15 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain 'BE' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUBE 49 " --> pdb=" O VALBE 36 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N ARGBE 38 " --> pdb=" O THRBE 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRBE 47 " --> pdb=" O ARGBE 38 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N PHEBE 40 " --> pdb=" O TYRBE 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRBE 45 " --> pdb=" O PHEBE 40 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N ARGBE 15 " --> pdb=" O LEUBE 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUBE 75 " --> pdb=" O ARGBE 15 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'BF' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUBF 35 " --> pdb=" O ARGBF 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGBF 51 " --> pdb=" O LEUBF 35 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N TYRBF 45 " --> pdb=" O VALBF 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALABF 77 " --> pdb=" O GLUBF 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGBF 15 " --> pdb=" O LEUBF 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUBF 75 " --> pdb=" O ARGBF 15 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain 'BG' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALBG 26 " --> pdb=" O GLUBG 7 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N THRBG 9 " --> pdb=" O LEUBG 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUBG 24 " --> pdb=" O THRBG 9 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N VALBG 37 " --> pdb=" O LEUBG 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILEBG 73 " --> pdb=" O VALBG 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALBG 39 " --> pdb=" O ILEBG 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYBG 75 " --> pdb=" O VALBG 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILEBG 73 " --> pdb=" O VALBG 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALBG 53 " --> pdb=" O ILEBG 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYBG 75 " --> pdb=" O LEUBG 51 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain 'BH' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUBH 49 " --> pdb=" O VALBH 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGBH 38 " --> pdb=" O THRBH 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRBH 47 " --> pdb=" O ARGBH 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHEBH 40 " --> pdb=" O TYRBH 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYRBH 45 " --> pdb=" O PHEBH 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGBH 15 " --> pdb=" O LEUBH 75 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N LEUBH 75 " --> pdb=" O ARGBH 15 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain 'BI' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUBI 49 " --> pdb=" O VALBI 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGBI 38 " --> pdb=" O THRBI 47 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THRBI 47 " --> pdb=" O ARGBI 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHEBI 40 " --> pdb=" O TYRBI 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRBI 45 " --> pdb=" O PHEBI 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARGBI 15 " --> pdb=" O LEUBI 75 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N LEUBI 75 " --> pdb=" O ARGBI 15 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain 'BJ' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUBJ 35 " --> pdb=" O ARGBJ 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGBJ 51 " --> pdb=" O LEUBJ 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYRBJ 45 " --> pdb=" O VALBJ 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALABJ 77 " --> pdb=" O GLUBJ 13 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ARGBJ 15 " --> pdb=" O LEUBJ 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUBJ 75 " --> pdb=" O ARGBJ 15 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain 'BK' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALBK 26 " --> pdb=" O GLUBK 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THRBK 9 " --> pdb=" O LEUBK 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUBK 24 " --> pdb=" O THRBK 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALBK 37 " --> pdb=" O LEUBK 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILEBK 73 " --> pdb=" O VALBK 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALBK 39 " --> pdb=" O ILEBK 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYBK 75 " --> pdb=" O VALBK 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILEBK 73 " --> pdb=" O VALBK 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALBK 53 " --> pdb=" O ILEBK 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYBK 75 " --> pdb=" O LEUBK 51 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain 'BL' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUBL 49 " --> pdb=" O VALBL 36 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ARGBL 38 " --> pdb=" O THRBL 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRBL 47 " --> pdb=" O ARGBL 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHEBL 40 " --> pdb=" O TYRBL 45 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N TYRBL 45 " --> pdb=" O PHEBL 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGBL 15 " --> pdb=" O LEUBL 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUBL 75 " --> pdb=" O ARGBL 15 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain 'BM' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUBM 49 " --> pdb=" O VALBM 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGBM 38 " --> pdb=" O THRBM 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRBM 47 " --> pdb=" O ARGBM 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHEBM 40 " --> pdb=" O TYRBM 45 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N TYRBM 45 " --> pdb=" O PHEBM 40 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N ARGBM 15 " --> pdb=" O LEUBM 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUBM 75 " --> pdb=" O ARGBM 15 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain 'BN' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUBN 35 " --> pdb=" O ARGBN 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGBN 51 " --> pdb=" O LEUBN 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYRBN 45 " --> pdb=" O VALBN 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALABN 77 " --> pdb=" O GLUBN 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGBN 15 " --> pdb=" O LEUBN 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUBN 75 " --> pdb=" O ARGBN 15 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain 'BO' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALBO 26 " --> pdb=" O GLUBO 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THRBO 9 " --> pdb=" O LEUBO 24 " (cutoff:3.500A) removed outlier: 7.507A pdb=" N LEUBO 24 " --> pdb=" O THRBO 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALBO 37 " --> pdb=" O LEUBO 71 " (cutoff:3.500A) removed outlier: 7.544A pdb=" N ILEBO 73 " --> pdb=" O VALBO 37 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VALBO 39 " --> pdb=" O ILEBO 73 " (cutoff:3.500A) removed outlier: 7.922A pdb=" N GLYBO 75 " --> pdb=" O VALBO 39 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N ILEBO 73 " --> pdb=" O VALBO 53 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N VALBO 53 " --> pdb=" O ILEBO 73 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N GLYBO 75 " --> pdb=" O LEUBO 51 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain 'BP' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUBP 49 " --> pdb=" O VALBP 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGBP 38 " --> pdb=" O THRBP 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRBP 47 " --> pdb=" O ARGBP 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHEBP 40 " --> pdb=" O TYRBP 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYRBP 45 " --> pdb=" O PHEBP 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGBP 15 " --> pdb=" O LEUBP 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUBP 75 " --> pdb=" O ARGBP 15 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain 'BQ' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUBQ 49 " --> pdb=" O VALBQ 36 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N ARGBQ 38 " --> pdb=" O THRBQ 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRBQ 47 " --> pdb=" O ARGBQ 38 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N PHEBQ 40 " --> pdb=" O TYRBQ 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRBQ 45 " --> pdb=" O PHEBQ 40 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N ARGBQ 15 " --> pdb=" O LEUBQ 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUBQ 75 " --> pdb=" O ARGBQ 15 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain 'BR' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUBR 35 " --> pdb=" O ARGBR 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGBR 51 " --> pdb=" O LEUBR 35 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N TYRBR 45 " --> pdb=" O VALBR 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALABR 77 " --> pdb=" O GLUBR 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGBR 15 " --> pdb=" O LEUBR 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUBR 75 " --> pdb=" O ARGBR 15 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain 'BS' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALBS 26 " --> pdb=" O GLUBS 7 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N THRBS 9 " --> pdb=" O LEUBS 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUBS 24 " --> pdb=" O THRBS 9 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N VALBS 37 " --> pdb=" O LEUBS 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILEBS 73 " --> pdb=" O VALBS 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALBS 39 " --> pdb=" O ILEBS 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYBS 75 " --> pdb=" O VALBS 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILEBS 73 " --> pdb=" O VALBS 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALBS 53 " --> pdb=" O ILEBS 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYBS 75 " --> pdb=" O LEUBS 51 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain 'BT' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUBT 49 " --> pdb=" O VALBT 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGBT 38 " --> pdb=" O THRBT 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRBT 47 " --> pdb=" O ARGBT 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHEBT 40 " --> pdb=" O TYRBT 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYRBT 45 " --> pdb=" O PHEBT 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGBT 15 " --> pdb=" O LEUBT 75 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N LEUBT 75 " --> pdb=" O ARGBT 15 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain 'BU' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUBU 49 " --> pdb=" O VALBU 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGBU 38 " --> pdb=" O THRBU 47 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THRBU 47 " --> pdb=" O ARGBU 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHEBU 40 " --> pdb=" O TYRBU 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRBU 45 " --> pdb=" O PHEBU 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARGBU 15 " --> pdb=" O LEUBU 75 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N LEUBU 75 " --> pdb=" O ARGBU 15 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain 'BV' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUBV 35 " --> pdb=" O ARGBV 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGBV 51 " --> pdb=" O LEUBV 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYRBV 45 " --> pdb=" O VALBV 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALABV 77 " --> pdb=" O GLUBV 13 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ARGBV 15 " --> pdb=" O LEUBV 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUBV 75 " --> pdb=" O ARGBV 15 " (cutoff:3.500A) Processing sheet with id=121, first strand: chain 'BW' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALBW 26 " --> pdb=" O GLUBW 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THRBW 9 " --> pdb=" O LEUBW 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUBW 24 " --> pdb=" O THRBW 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALBW 37 " --> pdb=" O LEUBW 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILEBW 73 " --> pdb=" O VALBW 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALBW 39 " --> pdb=" O ILEBW 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYBW 75 " --> pdb=" O VALBW 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILEBW 73 " --> pdb=" O VALBW 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALBW 53 " --> pdb=" O ILEBW 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYBW 75 " --> pdb=" O LEUBW 51 " (cutoff:3.500A) Processing sheet with id=122, first strand: chain 'BX' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUBX 49 " --> pdb=" O VALBX 36 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ARGBX 38 " --> pdb=" O THRBX 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRBX 47 " --> pdb=" O ARGBX 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHEBX 40 " --> pdb=" O TYRBX 45 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N TYRBX 45 " --> pdb=" O PHEBX 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGBX 15 " --> pdb=" O LEUBX 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUBX 75 " --> pdb=" O ARGBX 15 " (cutoff:3.500A) Processing sheet with id=123, first strand: chain 'BY' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUBY 49 " --> pdb=" O VALBY 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGBY 38 " --> pdb=" O THRBY 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRBY 47 " --> pdb=" O ARGBY 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHEBY 40 " --> pdb=" O TYRBY 45 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N TYRBY 45 " --> pdb=" O PHEBY 40 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N ARGBY 15 " --> pdb=" O LEUBY 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUBY 75 " --> pdb=" O ARGBY 15 " (cutoff:3.500A) Processing sheet with id=124, first strand: chain 'BZ' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUBZ 35 " --> pdb=" O ARGBZ 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGBZ 51 " --> pdb=" O LEUBZ 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYRBZ 45 " --> pdb=" O VALBZ 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALABZ 77 " --> pdb=" O GLUBZ 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGBZ 15 " --> pdb=" O LEUBZ 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUBZ 75 " --> pdb=" O ARGBZ 15 " (cutoff:3.500A) Processing sheet with id=125, first strand: chain 'B0' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALB0 26 " --> pdb=" O GLUB0 7 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N THRB0 9 " --> pdb=" O LEUB0 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUB0 24 " --> pdb=" O THRB0 9 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N VALB0 37 " --> pdb=" O LEUB0 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILEB0 73 " --> pdb=" O VALB0 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALB0 39 " --> pdb=" O ILEB0 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYB0 75 " --> pdb=" O VALB0 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILEB0 73 " --> pdb=" O VALB0 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALB0 53 " --> pdb=" O ILEB0 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYB0 75 " --> pdb=" O LEUB0 51 " (cutoff:3.500A) Processing sheet with id=126, first strand: chain 'B1' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUB1 49 " --> pdb=" O VALB1 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGB1 38 " --> pdb=" O THRB1 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRB1 47 " --> pdb=" O ARGB1 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHEB1 40 " --> pdb=" O TYRB1 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYRB1 45 " --> pdb=" O PHEB1 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGB1 15 " --> pdb=" O LEUB1 75 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N LEUB1 75 " --> pdb=" O ARGB1 15 " (cutoff:3.500A) Processing sheet with id=127, first strand: chain 'B2' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUB2 49 " --> pdb=" O VALB2 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGB2 38 " --> pdb=" O THRB2 47 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THRB2 47 " --> pdb=" O ARGB2 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHEB2 40 " --> pdb=" O TYRB2 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRB2 45 " --> pdb=" O PHEB2 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARGB2 15 " --> pdb=" O LEUB2 75 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N LEUB2 75 " --> pdb=" O ARGB2 15 " (cutoff:3.500A) Processing sheet with id=128, first strand: chain 'B3' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUB3 35 " --> pdb=" O ARGB3 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGB3 51 " --> pdb=" O LEUB3 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYRB3 45 " --> pdb=" O VALB3 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALAB3 77 " --> pdb=" O GLUB3 13 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ARGB3 15 " --> pdb=" O LEUB3 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUB3 75 " --> pdb=" O ARGB3 15 " (cutoff:3.500A) Processing sheet with id=129, first strand: chain 'B4' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALB4 26 " --> pdb=" O GLUB4 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THRB4 9 " --> pdb=" O LEUB4 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUB4 24 " --> pdb=" O THRB4 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALB4 37 " --> pdb=" O LEUB4 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILEB4 73 " --> pdb=" O VALB4 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALB4 39 " --> pdb=" O ILEB4 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYB4 75 " --> pdb=" O VALB4 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILEB4 73 " --> pdb=" O VALB4 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALB4 53 " --> pdb=" O ILEB4 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYB4 75 " --> pdb=" O LEUB4 51 " (cutoff:3.500A) Processing sheet with id=130, first strand: chain 'B5' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUB5 49 " --> pdb=" O VALB5 36 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ARGB5 38 " --> pdb=" O THRB5 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRB5 47 " --> pdb=" O ARGB5 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHEB5 40 " --> pdb=" O TYRB5 45 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N TYRB5 45 " --> pdb=" O PHEB5 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGB5 15 " --> pdb=" O LEUB5 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUB5 75 " --> pdb=" O ARGB5 15 " (cutoff:3.500A) Processing sheet with id=131, first strand: chain 'B6' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUB6 49 " --> pdb=" O VALB6 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGB6 38 " --> pdb=" O THRB6 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRB6 47 " --> pdb=" O ARGB6 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHEB6 40 " --> pdb=" O TYRB6 45 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N TYRB6 45 " --> pdb=" O PHEB6 40 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N ARGB6 15 " --> pdb=" O LEUB6 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUB6 75 " --> pdb=" O ARGB6 15 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain 'B7' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUB7 35 " --> pdb=" O ARGB7 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGB7 51 " --> pdb=" O LEUB7 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYRB7 45 " --> pdb=" O VALB7 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALAB7 77 " --> pdb=" O GLUB7 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGB7 15 " --> pdb=" O LEUB7 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUB7 75 " --> pdb=" O ARGB7 15 " (cutoff:3.500A) Processing sheet with id=133, first strand: chain 'B8' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALB8 26 " --> pdb=" O GLUB8 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THRB8 9 " --> pdb=" O LEUB8 24 " (cutoff:3.500A) removed outlier: 7.507A pdb=" N LEUB8 24 " --> pdb=" O THRB8 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALB8 37 " --> pdb=" O LEUB8 71 " (cutoff:3.500A) removed outlier: 7.544A pdb=" N ILEB8 73 " --> pdb=" O VALB8 37 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VALB8 39 " --> pdb=" O ILEB8 73 " (cutoff:3.500A) removed outlier: 7.922A pdb=" N GLYB8 75 " --> pdb=" O VALB8 39 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N ILEB8 73 " --> pdb=" O VALB8 53 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N VALB8 53 " --> pdb=" O ILEB8 73 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N GLYB8 75 " --> pdb=" O LEUB8 51 " (cutoff:3.500A) Processing sheet with id=134, first strand: chain 'B9' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUB9 49 " --> pdb=" O VALB9 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGB9 38 " --> pdb=" O THRB9 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRB9 47 " --> pdb=" O ARGB9 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHEB9 40 " --> pdb=" O TYRB9 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYRB9 45 " --> pdb=" O PHEB9 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGB9 15 " --> pdb=" O LEUB9 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUB9 75 " --> pdb=" O ARGB9 15 " (cutoff:3.500A) Processing sheet with id=135, first strand: chain 'CA' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUCA 49 " --> pdb=" O VALCA 36 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N ARGCA 38 " --> pdb=" O THRCA 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRCA 47 " --> pdb=" O ARGCA 38 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N PHECA 40 " --> pdb=" O TYRCA 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRCA 45 " --> pdb=" O PHECA 40 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N ARGCA 15 " --> pdb=" O LEUCA 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUCA 75 " --> pdb=" O ARGCA 15 " (cutoff:3.500A) Processing sheet with id=136, first strand: chain 'CB' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUCB 35 " --> pdb=" O ARGCB 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGCB 51 " --> pdb=" O LEUCB 35 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N TYRCB 45 " --> pdb=" O VALCB 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALACB 77 " --> pdb=" O GLUCB 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGCB 15 " --> pdb=" O LEUCB 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUCB 75 " --> pdb=" O ARGCB 15 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain 'CC' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALCC 26 " --> pdb=" O GLUCC 7 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N THRCC 9 " --> pdb=" O LEUCC 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUCC 24 " --> pdb=" O THRCC 9 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N VALCC 37 " --> pdb=" O LEUCC 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILECC 73 " --> pdb=" O VALCC 37 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VALCC 39 " --> pdb=" O ILECC 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYCC 75 " --> pdb=" O VALCC 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILECC 73 " --> pdb=" O VALCC 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALCC 53 " --> pdb=" O ILECC 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYCC 75 " --> pdb=" O LEUCC 51 " (cutoff:3.500A) Processing sheet with id=138, first strand: chain 'CD' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUCD 49 " --> pdb=" O VALCD 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGCD 38 " --> pdb=" O THRCD 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRCD 47 " --> pdb=" O ARGCD 38 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N PHECD 40 " --> pdb=" O TYRCD 45 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N TYRCD 45 " --> pdb=" O PHECD 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGCD 15 " --> pdb=" O LEUCD 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUCD 75 " --> pdb=" O ARGCD 15 " (cutoff:3.500A) Processing sheet with id=139, first strand: chain 'CE' and resid 34 through 42 removed outlier: 6.361A pdb=" N LEUCE 49 " --> pdb=" O VALCE 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGCE 38 " --> pdb=" O THRCE 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRCE 47 " --> pdb=" O ARGCE 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHECE 40 " --> pdb=" O TYRCE 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRCE 45 " --> pdb=" O PHECE 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARGCE 15 " --> pdb=" O LEUCE 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUCE 75 " --> pdb=" O ARGCE 15 " (cutoff:3.500A) Processing sheet with id=140, first strand: chain 'CF' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUCF 35 " --> pdb=" O ARGCF 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGCF 51 " --> pdb=" O LEUCF 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYRCF 45 " --> pdb=" O VALCF 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALACF 77 " --> pdb=" O GLUCF 13 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ARGCF 15 " --> pdb=" O LEUCF 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUCF 75 " --> pdb=" O ARGCF 15 " (cutoff:3.500A) Processing sheet with id=141, first strand: chain 'CG' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALCG 26 " --> pdb=" O GLUCG 7 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N THRCG 9 " --> pdb=" O LEUCG 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUCG 24 " --> pdb=" O THRCG 9 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N VALCG 37 " --> pdb=" O LEUCG 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILECG 73 " --> pdb=" O VALCG 37 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VALCG 39 " --> pdb=" O ILECG 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYCG 75 " --> pdb=" O VALCG 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILECG 73 " --> pdb=" O VALCG 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALCG 53 " --> pdb=" O ILECG 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYCG 75 " --> pdb=" O LEUCG 51 " (cutoff:3.500A) Processing sheet with id=142, first strand: chain 'CH' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUCH 49 " --> pdb=" O VALCH 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGCH 38 " --> pdb=" O THRCH 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRCH 47 " --> pdb=" O ARGCH 38 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N PHECH 40 " --> pdb=" O TYRCH 45 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N TYRCH 45 " --> pdb=" O PHECH 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGCH 15 " --> pdb=" O LEUCH 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUCH 75 " --> pdb=" O ARGCH 15 " (cutoff:3.500A) Processing sheet with id=143, first strand: chain 'CI' and resid 34 through 42 removed outlier: 6.361A pdb=" N LEUCI 49 " --> pdb=" O VALCI 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGCI 38 " --> pdb=" O THRCI 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRCI 47 " --> pdb=" O ARGCI 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHECI 40 " --> pdb=" O TYRCI 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRCI 45 " --> pdb=" O PHECI 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARGCI 15 " --> pdb=" O LEUCI 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUCI 75 " --> pdb=" O ARGCI 15 " (cutoff:3.500A) Processing sheet with id=144, first strand: chain 'CJ' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUCJ 35 " --> pdb=" O ARGCJ 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGCJ 51 " --> pdb=" O LEUCJ 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYRCJ 45 " --> pdb=" O VALCJ 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALACJ 77 " --> pdb=" O GLUCJ 13 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ARGCJ 15 " --> pdb=" O LEUCJ 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUCJ 75 " --> pdb=" O ARGCJ 15 " (cutoff:3.500A) Processing sheet with id=145, first strand: chain 'CK' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALCK 26 " --> pdb=" O GLUCK 7 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N THRCK 9 " --> pdb=" O LEUCK 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUCK 24 " --> pdb=" O THRCK 9 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N VALCK 37 " --> pdb=" O LEUCK 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILECK 73 " --> pdb=" O VALCK 37 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VALCK 39 " --> pdb=" O ILECK 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYCK 75 " --> pdb=" O VALCK 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILECK 73 " --> pdb=" O VALCK 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALCK 53 " --> pdb=" O ILECK 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYCK 75 " --> pdb=" O LEUCK 51 " (cutoff:3.500A) Processing sheet with id=146, first strand: chain 'CL' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUCL 49 " --> pdb=" O VALCL 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGCL 38 " --> pdb=" O THRCL 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRCL 47 " --> pdb=" O ARGCL 38 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N PHECL 40 " --> pdb=" O TYRCL 45 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N TYRCL 45 " --> pdb=" O PHECL 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGCL 15 " --> pdb=" O LEUCL 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUCL 75 " --> pdb=" O ARGCL 15 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain 'CM' and resid 34 through 42 removed outlier: 6.361A pdb=" N LEUCM 49 " --> pdb=" O VALCM 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGCM 38 " --> pdb=" O THRCM 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRCM 47 " --> pdb=" O ARGCM 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHECM 40 " --> pdb=" O TYRCM 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRCM 45 " --> pdb=" O PHECM 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARGCM 15 " --> pdb=" O LEUCM 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUCM 75 " --> pdb=" O ARGCM 15 " (cutoff:3.500A) Processing sheet with id=148, first strand: chain 'CN' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUCN 35 " --> pdb=" O ARGCN 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGCN 51 " --> pdb=" O LEUCN 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYRCN 45 " --> pdb=" O VALCN 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALACN 77 " --> pdb=" O GLUCN 13 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ARGCN 15 " --> pdb=" O LEUCN 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUCN 75 " --> pdb=" O ARGCN 15 " (cutoff:3.500A) Processing sheet with id=149, first strand: chain 'CO' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALCO 26 " --> pdb=" O GLUCO 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THRCO 9 " --> pdb=" O LEUCO 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUCO 24 " --> pdb=" O THRCO 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALCO 37 " --> pdb=" O LEUCO 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILECO 73 " --> pdb=" O VALCO 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALCO 39 " --> pdb=" O ILECO 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYCO 75 " --> pdb=" O VALCO 39 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N ILECO 73 " --> pdb=" O VALCO 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALCO 53 " --> pdb=" O ILECO 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYCO 75 " --> pdb=" O LEUCO 51 " (cutoff:3.500A) Processing sheet with id=150, first strand: chain 'CP' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUCP 49 " --> pdb=" O VALCP 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGCP 38 " --> pdb=" O THRCP 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRCP 47 " --> pdb=" O ARGCP 38 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N PHECP 40 " --> pdb=" O TYRCP 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYRCP 45 " --> pdb=" O PHECP 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGCP 15 " --> pdb=" O LEUCP 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUCP 75 " --> pdb=" O ARGCP 15 " (cutoff:3.500A) Processing sheet with id=151, first strand: chain 'CQ' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUCQ 49 " --> pdb=" O VALCQ 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGCQ 38 " --> pdb=" O THRCQ 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRCQ 47 " --> pdb=" O ARGCQ 38 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N PHECQ 40 " --> pdb=" O TYRCQ 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRCQ 45 " --> pdb=" O PHECQ 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARGCQ 15 " --> pdb=" O LEUCQ 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUCQ 75 " --> pdb=" O ARGCQ 15 " (cutoff:3.500A) Processing sheet with id=152, first strand: chain 'CR' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUCR 35 " --> pdb=" O ARGCR 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGCR 51 " --> pdb=" O LEUCR 35 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N TYRCR 45 " --> pdb=" O VALCR 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALACR 77 " --> pdb=" O GLUCR 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGCR 15 " --> pdb=" O LEUCR 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUCR 75 " --> pdb=" O ARGCR 15 " (cutoff:3.500A) Processing sheet with id=153, first strand: chain 'CS' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALCS 26 " --> pdb=" O GLUCS 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THRCS 9 " --> pdb=" O LEUCS 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUCS 24 " --> pdb=" O THRCS 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALCS 37 " --> pdb=" O LEUCS 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILECS 73 " --> pdb=" O VALCS 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALCS 39 " --> pdb=" O ILECS 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYCS 75 " --> pdb=" O VALCS 39 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N ILECS 73 " --> pdb=" O VALCS 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALCS 53 " --> pdb=" O ILECS 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYCS 75 " --> pdb=" O LEUCS 51 " (cutoff:3.500A) Processing sheet with id=154, first strand: chain 'CT' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUCT 49 " --> pdb=" O VALCT 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGCT 38 " --> pdb=" O THRCT 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRCT 47 " --> pdb=" O ARGCT 38 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N PHECT 40 " --> pdb=" O TYRCT 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYRCT 45 " --> pdb=" O PHECT 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGCT 15 " --> pdb=" O LEUCT 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUCT 75 " --> pdb=" O ARGCT 15 " (cutoff:3.500A) Processing sheet with id=155, first strand: chain 'CU' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUCU 49 " --> pdb=" O VALCU 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGCU 38 " --> pdb=" O THRCU 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRCU 47 " --> pdb=" O ARGCU 38 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N PHECU 40 " --> pdb=" O TYRCU 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRCU 45 " --> pdb=" O PHECU 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARGCU 15 " --> pdb=" O LEUCU 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUCU 75 " --> pdb=" O ARGCU 15 " (cutoff:3.500A) Processing sheet with id=156, first strand: chain 'CV' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUCV 35 " --> pdb=" O ARGCV 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGCV 51 " --> pdb=" O LEUCV 35 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N TYRCV 45 " --> pdb=" O VALCV 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALACV 77 " --> pdb=" O GLUCV 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGCV 15 " --> pdb=" O LEUCV 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUCV 75 " --> pdb=" O ARGCV 15 " (cutoff:3.500A) Processing sheet with id=157, first strand: chain 'CW' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALCW 26 " --> pdb=" O GLUCW 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THRCW 9 " --> pdb=" O LEUCW 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUCW 24 " --> pdb=" O THRCW 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALCW 37 " --> pdb=" O LEUCW 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILECW 73 " --> pdb=" O VALCW 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALCW 39 " --> pdb=" O ILECW 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYCW 75 " --> pdb=" O VALCW 39 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N ILECW 73 " --> pdb=" O VALCW 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALCW 53 " --> pdb=" O ILECW 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYCW 75 " --> pdb=" O LEUCW 51 " (cutoff:3.500A) Processing sheet with id=158, first strand: chain 'CX' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUCX 49 " --> pdb=" O VALCX 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGCX 38 " --> pdb=" O THRCX 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRCX 47 " --> pdb=" O ARGCX 38 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N PHECX 40 " --> pdb=" O TYRCX 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYRCX 45 " --> pdb=" O PHECX 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGCX 15 " --> pdb=" O LEUCX 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUCX 75 " --> pdb=" O ARGCX 15 " (cutoff:3.500A) Processing sheet with id=159, first strand: chain 'CY' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUCY 49 " --> pdb=" O VALCY 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGCY 38 " --> pdb=" O THRCY 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRCY 47 " --> pdb=" O ARGCY 38 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N PHECY 40 " --> pdb=" O TYRCY 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRCY 45 " --> pdb=" O PHECY 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARGCY 15 " --> pdb=" O LEUCY 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUCY 75 " --> pdb=" O ARGCY 15 " (cutoff:3.500A) Processing sheet with id=160, first strand: chain 'CZ' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUCZ 35 " --> pdb=" O ARGCZ 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGCZ 51 " --> pdb=" O LEUCZ 35 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N TYRCZ 45 " --> pdb=" O VALCZ 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALACZ 77 " --> pdb=" O GLUCZ 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGCZ 15 " --> pdb=" O LEUCZ 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUCZ 75 " --> pdb=" O ARGCZ 15 " (cutoff:3.500A) Processing sheet with id=161, first strand: chain 'C0' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALC0 26 " --> pdb=" O GLUC0 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THRC0 9 " --> pdb=" O LEUC0 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUC0 24 " --> pdb=" O THRC0 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALC0 37 " --> pdb=" O LEUC0 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILEC0 73 " --> pdb=" O VALC0 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALC0 39 " --> pdb=" O ILEC0 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYC0 75 " --> pdb=" O VALC0 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILEC0 73 " --> pdb=" O VALC0 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALC0 53 " --> pdb=" O ILEC0 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYC0 75 " --> pdb=" O LEUC0 51 " (cutoff:3.500A) Processing sheet with id=162, first strand: chain 'C1' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUC1 49 " --> pdb=" O VALC1 36 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ARGC1 38 " --> pdb=" O THRC1 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRC1 47 " --> pdb=" O ARGC1 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHEC1 40 " --> pdb=" O TYRC1 45 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N TYRC1 45 " --> pdb=" O PHEC1 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGC1 15 " --> pdb=" O LEUC1 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUC1 75 " --> pdb=" O ARGC1 15 " (cutoff:3.500A) Processing sheet with id=163, first strand: chain 'C2' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUC2 49 " --> pdb=" O VALC2 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGC2 38 " --> pdb=" O THRC2 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRC2 47 " --> pdb=" O ARGC2 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHEC2 40 " --> pdb=" O TYRC2 45 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N TYRC2 45 " --> pdb=" O PHEC2 40 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N ARGC2 15 " --> pdb=" O LEUC2 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUC2 75 " --> pdb=" O ARGC2 15 " (cutoff:3.500A) Processing sheet with id=164, first strand: chain 'C3' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUC3 35 " --> pdb=" O ARGC3 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGC3 51 " --> pdb=" O LEUC3 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYRC3 45 " --> pdb=" O VALC3 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALAC3 77 " --> pdb=" O GLUC3 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGC3 15 " --> pdb=" O LEUC3 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUC3 75 " --> pdb=" O ARGC3 15 " (cutoff:3.500A) Processing sheet with id=165, first strand: chain 'C4' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALC4 26 " --> pdb=" O GLUC4 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THRC4 9 " --> pdb=" O LEUC4 24 " (cutoff:3.500A) removed outlier: 7.507A pdb=" N LEUC4 24 " --> pdb=" O THRC4 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALC4 37 " --> pdb=" O LEUC4 71 " (cutoff:3.500A) removed outlier: 7.544A pdb=" N ILEC4 73 " --> pdb=" O VALC4 37 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VALC4 39 " --> pdb=" O ILEC4 73 " (cutoff:3.500A) removed outlier: 7.922A pdb=" N GLYC4 75 " --> pdb=" O VALC4 39 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N ILEC4 73 " --> pdb=" O VALC4 53 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N VALC4 53 " --> pdb=" O ILEC4 73 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N GLYC4 75 " --> pdb=" O LEUC4 51 " (cutoff:3.500A) Processing sheet with id=166, first strand: chain 'C5' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUC5 49 " --> pdb=" O VALC5 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGC5 38 " --> pdb=" O THRC5 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRC5 47 " --> pdb=" O ARGC5 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHEC5 40 " --> pdb=" O TYRC5 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYRC5 45 " --> pdb=" O PHEC5 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGC5 15 " --> pdb=" O LEUC5 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUC5 75 " --> pdb=" O ARGC5 15 " (cutoff:3.500A) Processing sheet with id=167, first strand: chain 'C6' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUC6 49 " --> pdb=" O VALC6 36 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N ARGC6 38 " --> pdb=" O THRC6 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRC6 47 " --> pdb=" O ARGC6 38 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N PHEC6 40 " --> pdb=" O TYRC6 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRC6 45 " --> pdb=" O PHEC6 40 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N ARGC6 15 " --> pdb=" O LEUC6 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUC6 75 " --> pdb=" O ARGC6 15 " (cutoff:3.500A) Processing sheet with id=168, first strand: chain 'C7' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUC7 35 " --> pdb=" O ARGC7 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGC7 51 " --> pdb=" O LEUC7 35 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N TYRC7 45 " --> pdb=" O VALC7 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALAC7 77 " --> pdb=" O GLUC7 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGC7 15 " --> pdb=" O LEUC7 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUC7 75 " --> pdb=" O ARGC7 15 " (cutoff:3.500A) Processing sheet with id=169, first strand: chain 'C8' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALC8 26 " --> pdb=" O GLUC8 7 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N THRC8 9 " --> pdb=" O LEUC8 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUC8 24 " --> pdb=" O THRC8 9 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N VALC8 37 " --> pdb=" O LEUC8 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILEC8 73 " --> pdb=" O VALC8 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALC8 39 " --> pdb=" O ILEC8 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYC8 75 " --> pdb=" O VALC8 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILEC8 73 " --> pdb=" O VALC8 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALC8 53 " --> pdb=" O ILEC8 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYC8 75 " --> pdb=" O LEUC8 51 " (cutoff:3.500A) Processing sheet with id=170, first strand: chain 'C9' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUC9 49 " --> pdb=" O VALC9 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGC9 38 " --> pdb=" O THRC9 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRC9 47 " --> pdb=" O ARGC9 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHEC9 40 " --> pdb=" O TYRC9 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYRC9 45 " --> pdb=" O PHEC9 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGC9 15 " --> pdb=" O LEUC9 75 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N LEUC9 75 " --> pdb=" O ARGC9 15 " (cutoff:3.500A) Processing sheet with id=171, first strand: chain 'DA' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUDA 49 " --> pdb=" O VALDA 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGDA 38 " --> pdb=" O THRDA 47 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THRDA 47 " --> pdb=" O ARGDA 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHEDA 40 " --> pdb=" O TYRDA 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRDA 45 " --> pdb=" O PHEDA 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARGDA 15 " --> pdb=" O LEUDA 75 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N LEUDA 75 " --> pdb=" O ARGDA 15 " (cutoff:3.500A) Processing sheet with id=172, first strand: chain 'DB' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUDB 35 " --> pdb=" O ARGDB 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGDB 51 " --> pdb=" O LEUDB 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYRDB 45 " --> pdb=" O VALDB 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALADB 77 " --> pdb=" O GLUDB 13 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ARGDB 15 " --> pdb=" O LEUDB 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUDB 75 " --> pdb=" O ARGDB 15 " (cutoff:3.500A) Processing sheet with id=173, first strand: chain 'DC' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALDC 26 " --> pdb=" O GLUDC 7 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N THRDC 9 " --> pdb=" O LEUDC 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUDC 24 " --> pdb=" O THRDC 9 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N VALDC 37 " --> pdb=" O LEUDC 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILEDC 73 " --> pdb=" O VALDC 37 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VALDC 39 " --> pdb=" O ILEDC 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYDC 75 " --> pdb=" O VALDC 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILEDC 73 " --> pdb=" O VALDC 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALDC 53 " --> pdb=" O ILEDC 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYDC 75 " --> pdb=" O LEUDC 51 " (cutoff:3.500A) Processing sheet with id=174, first strand: chain 'DD' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUDD 49 " --> pdb=" O VALDD 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGDD 38 " --> pdb=" O THRDD 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRDD 47 " --> pdb=" O ARGDD 38 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N PHEDD 40 " --> pdb=" O TYRDD 45 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N TYRDD 45 " --> pdb=" O PHEDD 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGDD 15 " --> pdb=" O LEUDD 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUDD 75 " --> pdb=" O ARGDD 15 " (cutoff:3.500A) Processing sheet with id=175, first strand: chain 'DE' and resid 34 through 42 removed outlier: 6.361A pdb=" N LEUDE 49 " --> pdb=" O VALDE 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGDE 38 " --> pdb=" O THRDE 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRDE 47 " --> pdb=" O ARGDE 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHEDE 40 " --> pdb=" O TYRDE 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRDE 45 " --> pdb=" O PHEDE 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARGDE 15 " --> pdb=" O LEUDE 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUDE 75 " --> pdb=" O ARGDE 15 " (cutoff:3.500A) Processing sheet with id=176, first strand: chain 'DF' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUDF 35 " --> pdb=" O ARGDF 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGDF 51 " --> pdb=" O LEUDF 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYRDF 45 " --> pdb=" O VALDF 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALADF 77 " --> pdb=" O GLUDF 13 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ARGDF 15 " --> pdb=" O LEUDF 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUDF 75 " --> pdb=" O ARGDF 15 " (cutoff:3.500A) Processing sheet with id=177, first strand: chain 'DG' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALDG 26 " --> pdb=" O GLUDG 7 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N THRDG 9 " --> pdb=" O LEUDG 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUDG 24 " --> pdb=" O THRDG 9 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N VALDG 37 " --> pdb=" O LEUDG 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILEDG 73 " --> pdb=" O VALDG 37 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VALDG 39 " --> pdb=" O ILEDG 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYDG 75 " --> pdb=" O VALDG 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILEDG 73 " --> pdb=" O VALDG 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALDG 53 " --> pdb=" O ILEDG 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYDG 75 " --> pdb=" O LEUDG 51 " (cutoff:3.500A) Processing sheet with id=178, first strand: chain 'DH' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUDH 49 " --> pdb=" O VALDH 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGDH 38 " --> pdb=" O THRDH 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRDH 47 " --> pdb=" O ARGDH 38 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N PHEDH 40 " --> pdb=" O TYRDH 45 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N TYRDH 45 " --> pdb=" O PHEDH 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGDH 15 " --> pdb=" O LEUDH 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUDH 75 " --> pdb=" O ARGDH 15 " (cutoff:3.500A) Processing sheet with id=179, first strand: chain 'DI' and resid 34 through 42 removed outlier: 6.361A pdb=" N LEUDI 49 " --> pdb=" O VALDI 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGDI 38 " --> pdb=" O THRDI 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRDI 47 " --> pdb=" O ARGDI 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHEDI 40 " --> pdb=" O TYRDI 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRDI 45 " --> pdb=" O PHEDI 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARGDI 15 " --> pdb=" O LEUDI 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUDI 75 " --> pdb=" O ARGDI 15 " (cutoff:3.500A) Processing sheet with id=180, first strand: chain 'DJ' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUDJ 35 " --> pdb=" O ARGDJ 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGDJ 51 " --> pdb=" O LEUDJ 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYRDJ 45 " --> pdb=" O VALDJ 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALADJ 77 " --> pdb=" O GLUDJ 13 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ARGDJ 15 " --> pdb=" O LEUDJ 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUDJ 75 " --> pdb=" O ARGDJ 15 " (cutoff:3.500A) Processing sheet with id=181, first strand: chain 'DK' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALDK 26 " --> pdb=" O GLUDK 7 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N THRDK 9 " --> pdb=" O LEUDK 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUDK 24 " --> pdb=" O THRDK 9 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N VALDK 37 " --> pdb=" O LEUDK 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILEDK 73 " --> pdb=" O VALDK 37 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VALDK 39 " --> pdb=" O ILEDK 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYDK 75 " --> pdb=" O VALDK 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILEDK 73 " --> pdb=" O VALDK 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALDK 53 " --> pdb=" O ILEDK 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYDK 75 " --> pdb=" O LEUDK 51 " (cutoff:3.500A) Processing sheet with id=182, first strand: chain 'DL' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUDL 49 " --> pdb=" O VALDL 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGDL 38 " --> pdb=" O THRDL 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRDL 47 " --> pdb=" O ARGDL 38 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N PHEDL 40 " --> pdb=" O TYRDL 45 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N TYRDL 45 " --> pdb=" O PHEDL 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGDL 15 " --> pdb=" O LEUDL 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUDL 75 " --> pdb=" O ARGDL 15 " (cutoff:3.500A) Processing sheet with id=183, first strand: chain 'DM' and resid 34 through 42 removed outlier: 6.361A pdb=" N LEUDM 49 " --> pdb=" O VALDM 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGDM 38 " --> pdb=" O THRDM 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRDM 47 " --> pdb=" O ARGDM 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHEDM 40 " --> pdb=" O TYRDM 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRDM 45 " --> pdb=" O PHEDM 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARGDM 15 " --> pdb=" O LEUDM 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUDM 75 " --> pdb=" O ARGDM 15 " (cutoff:3.500A) Processing sheet with id=184, first strand: chain 'DN' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUDN 35 " --> pdb=" O ARGDN 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGDN 51 " --> pdb=" O LEUDN 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYRDN 45 " --> pdb=" O VALDN 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALADN 77 " --> pdb=" O GLUDN 13 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ARGDN 15 " --> pdb=" O LEUDN 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUDN 75 " --> pdb=" O ARGDN 15 " (cutoff:3.500A) Processing sheet with id=185, first strand: chain 'DO' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALDO 26 " --> pdb=" O GLUDO 7 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N THRDO 9 " --> pdb=" O LEUDO 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUDO 24 " --> pdb=" O THRDO 9 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N VALDO 37 " --> pdb=" O LEUDO 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILEDO 73 " --> pdb=" O VALDO 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALDO 39 " --> pdb=" O ILEDO 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYDO 75 " --> pdb=" O VALDO 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILEDO 73 " --> pdb=" O VALDO 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALDO 53 " --> pdb=" O ILEDO 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYDO 75 " --> pdb=" O LEUDO 51 " (cutoff:3.500A) Processing sheet with id=186, first strand: chain 'DP' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUDP 49 " --> pdb=" O VALDP 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGDP 38 " --> pdb=" O THRDP 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRDP 47 " --> pdb=" O ARGDP 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHEDP 40 " --> pdb=" O TYRDP 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYRDP 45 " --> pdb=" O PHEDP 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGDP 15 " --> pdb=" O LEUDP 75 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N LEUDP 75 " --> pdb=" O ARGDP 15 " (cutoff:3.500A) Processing sheet with id=187, first strand: chain 'DQ' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUDQ 49 " --> pdb=" O VALDQ 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGDQ 38 " --> pdb=" O THRDQ 47 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THRDQ 47 " --> pdb=" O ARGDQ 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHEDQ 40 " --> pdb=" O TYRDQ 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRDQ 45 " --> pdb=" O PHEDQ 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARGDQ 15 " --> pdb=" O LEUDQ 75 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N LEUDQ 75 " --> pdb=" O ARGDQ 15 " (cutoff:3.500A) Processing sheet with id=188, first strand: chain 'DR' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUDR 35 " --> pdb=" O ARGDR 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGDR 51 " --> pdb=" O LEUDR 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYRDR 45 " --> pdb=" O VALDR 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALADR 77 " --> pdb=" O GLUDR 13 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ARGDR 15 " --> pdb=" O LEUDR 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUDR 75 " --> pdb=" O ARGDR 15 " (cutoff:3.500A) Processing sheet with id=189, first strand: chain 'DS' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALDS 26 " --> pdb=" O GLUDS 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THRDS 9 " --> pdb=" O LEUDS 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUDS 24 " --> pdb=" O THRDS 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALDS 37 " --> pdb=" O LEUDS 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILEDS 73 " --> pdb=" O VALDS 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALDS 39 " --> pdb=" O ILEDS 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYDS 75 " --> pdb=" O VALDS 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILEDS 73 " --> pdb=" O VALDS 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALDS 53 " --> pdb=" O ILEDS 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYDS 75 " --> pdb=" O LEUDS 51 " (cutoff:3.500A) Processing sheet with id=190, first strand: chain 'DT' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUDT 49 " --> pdb=" O VALDT 36 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ARGDT 38 " --> pdb=" O THRDT 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRDT 47 " --> pdb=" O ARGDT 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHEDT 40 " --> pdb=" O TYRDT 45 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N TYRDT 45 " --> pdb=" O PHEDT 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGDT 15 " --> pdb=" O LEUDT 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUDT 75 " --> pdb=" O ARGDT 15 " (cutoff:3.500A) Processing sheet with id=191, first strand: chain 'DU' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUDU 49 " --> pdb=" O VALDU 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGDU 38 " --> pdb=" O THRDU 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRDU 47 " --> pdb=" O ARGDU 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHEDU 40 " --> pdb=" O TYRDU 45 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N TYRDU 45 " --> pdb=" O PHEDU 40 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N ARGDU 15 " --> pdb=" O LEUDU 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUDU 75 " --> pdb=" O ARGDU 15 " (cutoff:3.500A) Processing sheet with id=192, first strand: chain 'DV' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUDV 35 " --> pdb=" O ARGDV 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGDV 51 " --> pdb=" O LEUDV 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYRDV 45 " --> pdb=" O VALDV 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALADV 77 " --> pdb=" O GLUDV 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGDV 15 " --> pdb=" O LEUDV 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUDV 75 " --> pdb=" O ARGDV 15 " (cutoff:3.500A) Processing sheet with id=193, first strand: chain 'DW' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALDW 26 " --> pdb=" O GLUDW 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THRDW 9 " --> pdb=" O LEUDW 24 " (cutoff:3.500A) removed outlier: 7.507A pdb=" N LEUDW 24 " --> pdb=" O THRDW 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALDW 37 " --> pdb=" O LEUDW 71 " (cutoff:3.500A) removed outlier: 7.544A pdb=" N ILEDW 73 " --> pdb=" O VALDW 37 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VALDW 39 " --> pdb=" O ILEDW 73 " (cutoff:3.500A) removed outlier: 7.922A pdb=" N GLYDW 75 " --> pdb=" O VALDW 39 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N ILEDW 73 " --> pdb=" O VALDW 53 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N VALDW 53 " --> pdb=" O ILEDW 73 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N GLYDW 75 " --> pdb=" O LEUDW 51 " (cutoff:3.500A) Processing sheet with id=194, first strand: chain 'DX' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUDX 49 " --> pdb=" O VALDX 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGDX 38 " --> pdb=" O THRDX 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRDX 47 " --> pdb=" O ARGDX 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHEDX 40 " --> pdb=" O TYRDX 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYRDX 45 " --> pdb=" O PHEDX 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGDX 15 " --> pdb=" O LEUDX 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUDX 75 " --> pdb=" O ARGDX 15 " (cutoff:3.500A) Processing sheet with id=195, first strand: chain 'DY' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUDY 49 " --> pdb=" O VALDY 36 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N ARGDY 38 " --> pdb=" O THRDY 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRDY 47 " --> pdb=" O ARGDY 38 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N PHEDY 40 " --> pdb=" O TYRDY 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRDY 45 " --> pdb=" O PHEDY 40 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N ARGDY 15 " --> pdb=" O LEUDY 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUDY 75 " --> pdb=" O ARGDY 15 " (cutoff:3.500A) Processing sheet with id=196, first strand: chain 'DZ' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUDZ 35 " --> pdb=" O ARGDZ 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGDZ 51 " --> pdb=" O LEUDZ 35 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N TYRDZ 45 " --> pdb=" O VALDZ 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALADZ 77 " --> pdb=" O GLUDZ 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGDZ 15 " --> pdb=" O LEUDZ 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUDZ 75 " --> pdb=" O ARGDZ 15 " (cutoff:3.500A) Processing sheet with id=197, first strand: chain 'D0' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALD0 26 " --> pdb=" O GLUD0 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THRD0 9 " --> pdb=" O LEUD0 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUD0 24 " --> pdb=" O THRD0 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALD0 37 " --> pdb=" O LEUD0 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILED0 73 " --> pdb=" O VALD0 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALD0 39 " --> pdb=" O ILED0 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYD0 75 " --> pdb=" O VALD0 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILED0 73 " --> pdb=" O VALD0 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALD0 53 " --> pdb=" O ILED0 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYD0 75 " --> pdb=" O LEUD0 51 " (cutoff:3.500A) Processing sheet with id=198, first strand: chain 'D1' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUD1 49 " --> pdb=" O VALD1 36 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ARGD1 38 " --> pdb=" O THRD1 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRD1 47 " --> pdb=" O ARGD1 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHED1 40 " --> pdb=" O TYRD1 45 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N TYRD1 45 " --> pdb=" O PHED1 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGD1 15 " --> pdb=" O LEUD1 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUD1 75 " --> pdb=" O ARGD1 15 " (cutoff:3.500A) Processing sheet with id=199, first strand: chain 'D2' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUD2 49 " --> pdb=" O VALD2 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGD2 38 " --> pdb=" O THRD2 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRD2 47 " --> pdb=" O ARGD2 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHED2 40 " --> pdb=" O TYRD2 45 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N TYRD2 45 " --> pdb=" O PHED2 40 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N ARGD2 15 " --> pdb=" O LEUD2 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUD2 75 " --> pdb=" O ARGD2 15 " (cutoff:3.500A) Processing sheet with id=200, first strand: chain 'D3' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUD3 35 " --> pdb=" O ARGD3 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGD3 51 " --> pdb=" O LEUD3 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYRD3 45 " --> pdb=" O VALD3 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALAD3 77 " --> pdb=" O GLUD3 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGD3 15 " --> pdb=" O LEUD3 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUD3 75 " --> pdb=" O ARGD3 15 " (cutoff:3.500A) Processing sheet with id=201, first strand: chain 'D4' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALD4 26 " --> pdb=" O GLUD4 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THRD4 9 " --> pdb=" O LEUD4 24 " (cutoff:3.500A) removed outlier: 7.507A pdb=" N LEUD4 24 " --> pdb=" O THRD4 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALD4 37 " --> pdb=" O LEUD4 71 " (cutoff:3.500A) removed outlier: 7.544A pdb=" N ILED4 73 " --> pdb=" O VALD4 37 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VALD4 39 " --> pdb=" O ILED4 73 " (cutoff:3.500A) removed outlier: 7.922A pdb=" N GLYD4 75 " --> pdb=" O VALD4 39 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N ILED4 73 " --> pdb=" O VALD4 53 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N VALD4 53 " --> pdb=" O ILED4 73 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N GLYD4 75 " --> pdb=" O LEUD4 51 " (cutoff:3.500A) Processing sheet with id=202, first strand: chain 'D5' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUD5 49 " --> pdb=" O VALD5 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGD5 38 " --> pdb=" O THRD5 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRD5 47 " --> pdb=" O ARGD5 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHED5 40 " --> pdb=" O TYRD5 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYRD5 45 " --> pdb=" O PHED5 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGD5 15 " --> pdb=" O LEUD5 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUD5 75 " --> pdb=" O ARGD5 15 " (cutoff:3.500A) Processing sheet with id=203, first strand: chain 'D6' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUD6 49 " --> pdb=" O VALD6 36 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N ARGD6 38 " --> pdb=" O THRD6 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRD6 47 " --> pdb=" O ARGD6 38 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N PHED6 40 " --> pdb=" O TYRD6 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRD6 45 " --> pdb=" O PHED6 40 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N ARGD6 15 " --> pdb=" O LEUD6 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUD6 75 " --> pdb=" O ARGD6 15 " (cutoff:3.500A) Processing sheet with id=204, first strand: chain 'D7' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUD7 35 " --> pdb=" O ARGD7 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGD7 51 " --> pdb=" O LEUD7 35 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N TYRD7 45 " --> pdb=" O VALD7 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALAD7 77 " --> pdb=" O GLUD7 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGD7 15 " --> pdb=" O LEUD7 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUD7 75 " --> pdb=" O ARGD7 15 " (cutoff:3.500A) Processing sheet with id=205, first strand: chain 'D8' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALD8 26 " --> pdb=" O GLUD8 7 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N THRD8 9 " --> pdb=" O LEUD8 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUD8 24 " --> pdb=" O THRD8 9 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N VALD8 37 " --> pdb=" O LEUD8 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILED8 73 " --> pdb=" O VALD8 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALD8 39 " --> pdb=" O ILED8 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYD8 75 " --> pdb=" O VALD8 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILED8 73 " --> pdb=" O VALD8 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALD8 53 " --> pdb=" O ILED8 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYD8 75 " --> pdb=" O LEUD8 51 " (cutoff:3.500A) Processing sheet with id=206, first strand: chain 'D9' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUD9 49 " --> pdb=" O VALD9 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGD9 38 " --> pdb=" O THRD9 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRD9 47 " --> pdb=" O ARGD9 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHED9 40 " --> pdb=" O TYRD9 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYRD9 45 " --> pdb=" O PHED9 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGD9 15 " --> pdb=" O LEUD9 75 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N LEUD9 75 " --> pdb=" O ARGD9 15 " (cutoff:3.500A) Processing sheet with id=207, first strand: chain 'EA' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUEA 49 " --> pdb=" O VALEA 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGEA 38 " --> pdb=" O THREA 47 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THREA 47 " --> pdb=" O ARGEA 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHEEA 40 " --> pdb=" O TYREA 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYREA 45 " --> pdb=" O PHEEA 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARGEA 15 " --> pdb=" O LEUEA 75 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N LEUEA 75 " --> pdb=" O ARGEA 15 " (cutoff:3.500A) Processing sheet with id=208, first strand: chain 'EB' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUEB 35 " --> pdb=" O ARGEB 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGEB 51 " --> pdb=" O LEUEB 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYREB 45 " --> pdb=" O VALEB 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALAEB 77 " --> pdb=" O GLUEB 13 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ARGEB 15 " --> pdb=" O LEUEB 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUEB 75 " --> pdb=" O ARGEB 15 " (cutoff:3.500A) Processing sheet with id=209, first strand: chain 'EC' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALEC 26 " --> pdb=" O GLUEC 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THREC 9 " --> pdb=" O LEUEC 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUEC 24 " --> pdb=" O THREC 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALEC 37 " --> pdb=" O LEUEC 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILEEC 73 " --> pdb=" O VALEC 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALEC 39 " --> pdb=" O ILEEC 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYEC 75 " --> pdb=" O VALEC 39 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N ILEEC 73 " --> pdb=" O VALEC 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALEC 53 " --> pdb=" O ILEEC 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYEC 75 " --> pdb=" O LEUEC 51 " (cutoff:3.500A) Processing sheet with id=210, first strand: chain 'ED' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUED 49 " --> pdb=" O VALED 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGED 38 " --> pdb=" O THRED 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRED 47 " --> pdb=" O ARGED 38 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N PHEED 40 " --> pdb=" O TYRED 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYRED 45 " --> pdb=" O PHEED 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGED 15 " --> pdb=" O LEUED 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUED 75 " --> pdb=" O ARGED 15 " (cutoff:3.500A) Processing sheet with id=211, first strand: chain 'EE' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUEE 49 " --> pdb=" O VALEE 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGEE 38 " --> pdb=" O THREE 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THREE 47 " --> pdb=" O ARGEE 38 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N PHEEE 40 " --> pdb=" O TYREE 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYREE 45 " --> pdb=" O PHEEE 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARGEE 15 " --> pdb=" O LEUEE 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUEE 75 " --> pdb=" O ARGEE 15 " (cutoff:3.500A) Processing sheet with id=212, first strand: chain 'EF' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUEF 35 " --> pdb=" O ARGEF 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGEF 51 " --> pdb=" O LEUEF 35 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N TYREF 45 " --> pdb=" O VALEF 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALAEF 77 " --> pdb=" O GLUEF 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGEF 15 " --> pdb=" O LEUEF 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUEF 75 " --> pdb=" O ARGEF 15 " (cutoff:3.500A) Processing sheet with id=213, first strand: chain 'EG' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALEG 26 " --> pdb=" O GLUEG 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THREG 9 " --> pdb=" O LEUEG 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUEG 24 " --> pdb=" O THREG 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALEG 37 " --> pdb=" O LEUEG 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILEEG 73 " --> pdb=" O VALEG 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALEG 39 " --> pdb=" O ILEEG 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYEG 75 " --> pdb=" O VALEG 39 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N ILEEG 73 " --> pdb=" O VALEG 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALEG 53 " --> pdb=" O ILEEG 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYEG 75 " --> pdb=" O LEUEG 51 " (cutoff:3.500A) Processing sheet with id=214, first strand: chain 'EH' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUEH 49 " --> pdb=" O VALEH 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGEH 38 " --> pdb=" O THREH 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THREH 47 " --> pdb=" O ARGEH 38 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N PHEEH 40 " --> pdb=" O TYREH 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYREH 45 " --> pdb=" O PHEEH 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGEH 15 " --> pdb=" O LEUEH 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUEH 75 " --> pdb=" O ARGEH 15 " (cutoff:3.500A) Processing sheet with id=215, first strand: chain 'EI' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUEI 49 " --> pdb=" O VALEI 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGEI 38 " --> pdb=" O THREI 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THREI 47 " --> pdb=" O ARGEI 38 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N PHEEI 40 " --> pdb=" O TYREI 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYREI 45 " --> pdb=" O PHEEI 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARGEI 15 " --> pdb=" O LEUEI 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUEI 75 " --> pdb=" O ARGEI 15 " (cutoff:3.500A) Processing sheet with id=216, first strand: chain 'EJ' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUEJ 35 " --> pdb=" O ARGEJ 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGEJ 51 " --> pdb=" O LEUEJ 35 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N TYREJ 45 " --> pdb=" O VALEJ 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALAEJ 77 " --> pdb=" O GLUEJ 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGEJ 15 " --> pdb=" O LEUEJ 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUEJ 75 " --> pdb=" O ARGEJ 15 " (cutoff:3.500A) Processing sheet with id=217, first strand: chain 'EK' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALEK 26 " --> pdb=" O GLUEK 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THREK 9 " --> pdb=" O LEUEK 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUEK 24 " --> pdb=" O THREK 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALEK 37 " --> pdb=" O LEUEK 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILEEK 73 " --> pdb=" O VALEK 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALEK 39 " --> pdb=" O ILEEK 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYEK 75 " --> pdb=" O VALEK 39 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N ILEEK 73 " --> pdb=" O VALEK 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALEK 53 " --> pdb=" O ILEEK 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYEK 75 " --> pdb=" O LEUEK 51 " (cutoff:3.500A) Processing sheet with id=218, first strand: chain 'EL' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUEL 49 " --> pdb=" O VALEL 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGEL 38 " --> pdb=" O THREL 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THREL 47 " --> pdb=" O ARGEL 38 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N PHEEL 40 " --> pdb=" O TYREL 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYREL 45 " --> pdb=" O PHEEL 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGEL 15 " --> pdb=" O LEUEL 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUEL 75 " --> pdb=" O ARGEL 15 " (cutoff:3.500A) Processing sheet with id=219, first strand: chain 'EM' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUEM 49 " --> pdb=" O VALEM 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGEM 38 " --> pdb=" O THREM 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THREM 47 " --> pdb=" O ARGEM 38 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N PHEEM 40 " --> pdb=" O TYREM 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYREM 45 " --> pdb=" O PHEEM 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARGEM 15 " --> pdb=" O LEUEM 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUEM 75 " --> pdb=" O ARGEM 15 " (cutoff:3.500A) Processing sheet with id=220, first strand: chain 'EN' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUEN 35 " --> pdb=" O ARGEN 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGEN 51 " --> pdb=" O LEUEN 35 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N TYREN 45 " --> pdb=" O VALEN 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALAEN 77 " --> pdb=" O GLUEN 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGEN 15 " --> pdb=" O LEUEN 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUEN 75 " --> pdb=" O ARGEN 15 " (cutoff:3.500A) Processing sheet with id=221, first strand: chain 'EO' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALEO 26 " --> pdb=" O GLUEO 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THREO 9 " --> pdb=" O LEUEO 24 " (cutoff:3.500A) removed outlier: 7.507A pdb=" N LEUEO 24 " --> pdb=" O THREO 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALEO 37 " --> pdb=" O LEUEO 71 " (cutoff:3.500A) removed outlier: 7.544A pdb=" N ILEEO 73 " --> pdb=" O VALEO 37 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VALEO 39 " --> pdb=" O ILEEO 73 " (cutoff:3.500A) removed outlier: 7.922A pdb=" N GLYEO 75 " --> pdb=" O VALEO 39 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N ILEEO 73 " --> pdb=" O VALEO 53 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N VALEO 53 " --> pdb=" O ILEEO 73 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N GLYEO 75 " --> pdb=" O LEUEO 51 " (cutoff:3.500A) Processing sheet with id=222, first strand: chain 'EP' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUEP 49 " --> pdb=" O VALEP 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGEP 38 " --> pdb=" O THREP 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THREP 47 " --> pdb=" O ARGEP 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHEEP 40 " --> pdb=" O TYREP 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYREP 45 " --> pdb=" O PHEEP 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGEP 15 " --> pdb=" O LEUEP 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUEP 75 " --> pdb=" O ARGEP 15 " (cutoff:3.500A) Processing sheet with id=223, first strand: chain 'EQ' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUEQ 49 " --> pdb=" O VALEQ 36 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N ARGEQ 38 " --> pdb=" O THREQ 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THREQ 47 " --> pdb=" O ARGEQ 38 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N PHEEQ 40 " --> pdb=" O TYREQ 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYREQ 45 " --> pdb=" O PHEEQ 40 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N ARGEQ 15 " --> pdb=" O LEUEQ 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUEQ 75 " --> pdb=" O ARGEQ 15 " (cutoff:3.500A) Processing sheet with id=224, first strand: chain 'ER' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUER 35 " --> pdb=" O ARGER 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGER 51 " --> pdb=" O LEUER 35 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N TYRER 45 " --> pdb=" O VALER 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALAER 77 " --> pdb=" O GLUER 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGER 15 " --> pdb=" O LEUER 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUER 75 " --> pdb=" O ARGER 15 " (cutoff:3.500A) Processing sheet with id=225, first strand: chain 'ES' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALES 26 " --> pdb=" O GLUES 7 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N THRES 9 " --> pdb=" O LEUES 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUES 24 " --> pdb=" O THRES 9 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N VALES 37 " --> pdb=" O LEUES 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILEES 73 " --> pdb=" O VALES 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALES 39 " --> pdb=" O ILEES 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYES 75 " --> pdb=" O VALES 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILEES 73 " --> pdb=" O VALES 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALES 53 " --> pdb=" O ILEES 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYES 75 " --> pdb=" O LEUES 51 " (cutoff:3.500A) Processing sheet with id=226, first strand: chain 'ET' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUET 49 " --> pdb=" O VALET 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGET 38 " --> pdb=" O THRET 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRET 47 " --> pdb=" O ARGET 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHEET 40 " --> pdb=" O TYRET 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYRET 45 " --> pdb=" O PHEET 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGET 15 " --> pdb=" O LEUET 75 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N LEUET 75 " --> pdb=" O ARGET 15 " (cutoff:3.500A) Processing sheet with id=227, first strand: chain 'EU' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUEU 49 " --> pdb=" O VALEU 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGEU 38 " --> pdb=" O THREU 47 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THREU 47 " --> pdb=" O ARGEU 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHEEU 40 " --> pdb=" O TYREU 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYREU 45 " --> pdb=" O PHEEU 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARGEU 15 " --> pdb=" O LEUEU 75 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N LEUEU 75 " --> pdb=" O ARGEU 15 " (cutoff:3.500A) Processing sheet with id=228, first strand: chain 'EV' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUEV 35 " --> pdb=" O ARGEV 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGEV 51 " --> pdb=" O LEUEV 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYREV 45 " --> pdb=" O VALEV 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALAEV 77 " --> pdb=" O GLUEV 13 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ARGEV 15 " --> pdb=" O LEUEV 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUEV 75 " --> pdb=" O ARGEV 15 " (cutoff:3.500A) Processing sheet with id=229, first strand: chain 'EW' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALEW 26 " --> pdb=" O GLUEW 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THREW 9 " --> pdb=" O LEUEW 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUEW 24 " --> pdb=" O THREW 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALEW 37 " --> pdb=" O LEUEW 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILEEW 73 " --> pdb=" O VALEW 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALEW 39 " --> pdb=" O ILEEW 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYEW 75 " --> pdb=" O VALEW 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILEEW 73 " --> pdb=" O VALEW 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALEW 53 " --> pdb=" O ILEEW 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYEW 75 " --> pdb=" O LEUEW 51 " (cutoff:3.500A) Processing sheet with id=230, first strand: chain 'EX' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUEX 49 " --> pdb=" O VALEX 36 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ARGEX 38 " --> pdb=" O THREX 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THREX 47 " --> pdb=" O ARGEX 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHEEX 40 " --> pdb=" O TYREX 45 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N TYREX 45 " --> pdb=" O PHEEX 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGEX 15 " --> pdb=" O LEUEX 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUEX 75 " --> pdb=" O ARGEX 15 " (cutoff:3.500A) Processing sheet with id=231, first strand: chain 'EY' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUEY 49 " --> pdb=" O VALEY 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGEY 38 " --> pdb=" O THREY 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THREY 47 " --> pdb=" O ARGEY 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHEEY 40 " --> pdb=" O TYREY 45 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N TYREY 45 " --> pdb=" O PHEEY 40 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N ARGEY 15 " --> pdb=" O LEUEY 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUEY 75 " --> pdb=" O ARGEY 15 " (cutoff:3.500A) Processing sheet with id=232, first strand: chain 'EZ' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUEZ 35 " --> pdb=" O ARGEZ 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGEZ 51 " --> pdb=" O LEUEZ 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYREZ 45 " --> pdb=" O VALEZ 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALAEZ 77 " --> pdb=" O GLUEZ 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGEZ 15 " --> pdb=" O LEUEZ 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUEZ 75 " --> pdb=" O ARGEZ 15 " (cutoff:3.500A) Processing sheet with id=233, first strand: chain 'E0' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALE0 26 " --> pdb=" O GLUE0 7 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THRE0 9 " --> pdb=" O LEUE0 24 " (cutoff:3.500A) removed outlier: 7.507A pdb=" N LEUE0 24 " --> pdb=" O THRE0 9 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALE0 37 " --> pdb=" O LEUE0 71 " (cutoff:3.500A) removed outlier: 7.544A pdb=" N ILEE0 73 " --> pdb=" O VALE0 37 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VALE0 39 " --> pdb=" O ILEE0 73 " (cutoff:3.500A) removed outlier: 7.922A pdb=" N GLYE0 75 " --> pdb=" O VALE0 39 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N ILEE0 73 " --> pdb=" O VALE0 53 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N VALE0 53 " --> pdb=" O ILEE0 73 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N GLYE0 75 " --> pdb=" O LEUE0 51 " (cutoff:3.500A) Processing sheet with id=234, first strand: chain 'E1' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUE1 49 " --> pdb=" O VALE1 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGE1 38 " --> pdb=" O THRE1 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRE1 47 " --> pdb=" O ARGE1 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHEE1 40 " --> pdb=" O TYRE1 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYRE1 45 " --> pdb=" O PHEE1 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGE1 15 " --> pdb=" O LEUE1 75 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUE1 75 " --> pdb=" O ARGE1 15 " (cutoff:3.500A) Processing sheet with id=235, first strand: chain 'E2' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUE2 49 " --> pdb=" O VALE2 36 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N ARGE2 38 " --> pdb=" O THRE2 47 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THRE2 47 " --> pdb=" O ARGE2 38 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N PHEE2 40 " --> pdb=" O TYRE2 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRE2 45 " --> pdb=" O PHEE2 40 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N ARGE2 15 " --> pdb=" O LEUE2 75 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N LEUE2 75 " --> pdb=" O ARGE2 15 " (cutoff:3.500A) Processing sheet with id=236, first strand: chain 'E3' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUE3 35 " --> pdb=" O ARGE3 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGE3 51 " --> pdb=" O LEUE3 35 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N TYRE3 45 " --> pdb=" O VALE3 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALAE3 77 " --> pdb=" O GLUE3 13 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ARGE3 15 " --> pdb=" O LEUE3 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUE3 75 " --> pdb=" O ARGE3 15 " (cutoff:3.500A) Processing sheet with id=237, first strand: chain 'E4' and resid 2 through 10 removed outlier: 6.614A pdb=" N VALE4 26 " --> pdb=" O GLUE4 7 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N THRE4 9 " --> pdb=" O LEUE4 24 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEUE4 24 " --> pdb=" O THRE4 9 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N VALE4 37 " --> pdb=" O LEUE4 71 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILEE4 73 " --> pdb=" O VALE4 37 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VALE4 39 " --> pdb=" O ILEE4 73 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N GLYE4 75 " --> pdb=" O VALE4 39 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILEE4 73 " --> pdb=" O VALE4 53 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N VALE4 53 " --> pdb=" O ILEE4 73 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLYE4 75 " --> pdb=" O LEUE4 51 " (cutoff:3.500A) Processing sheet with id=238, first strand: chain 'E5' and resid 34 through 42 removed outlier: 6.435A pdb=" N LEUE5 49 " --> pdb=" O VALE5 36 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARGE5 38 " --> pdb=" O THRE5 47 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N THRE5 47 " --> pdb=" O ARGE5 38 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N PHEE5 40 " --> pdb=" O TYRE5 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N TYRE5 45 " --> pdb=" O PHEE5 40 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N ARGE5 15 " --> pdb=" O LEUE5 75 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N LEUE5 75 " --> pdb=" O ARGE5 15 " (cutoff:3.500A) Processing sheet with id=239, first strand: chain 'E6' and resid 34 through 42 removed outlier: 6.360A pdb=" N LEUE6 49 " --> pdb=" O VALE6 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGE6 38 " --> pdb=" O THRE6 47 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THRE6 47 " --> pdb=" O ARGE6 38 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N PHEE6 40 " --> pdb=" O TYRE6 45 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYRE6 45 " --> pdb=" O PHEE6 40 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARGE6 15 " --> pdb=" O LEUE6 75 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N LEUE6 75 " --> pdb=" O ARGE6 15 " (cutoff:3.500A) Processing sheet with id=240, first strand: chain 'E7' and resid 34 through 42 removed outlier: 5.467A pdb=" N LEUE7 35 " --> pdb=" O ARGE7 51 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARGE7 51 " --> pdb=" O LEUE7 35 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYRE7 45 " --> pdb=" O VALE7 41 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALAE7 77 " --> pdb=" O GLUE7 13 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ARGE7 15 " --> pdb=" O LEUE7 75 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEUE7 75 " --> pdb=" O ARGE7 15 " (cutoff:3.500A) 9000 hydrogen bonds defined for protein. 24120 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: 125.98 Time building geometry restraints manager: 51.87 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: 54480 1.34 - 1.46: 21540 1.46 - 1.57: 79140 1.57 - 1.69: 0 1.69 - 1.80: 1380 Bond restraints: 156540 Sorted by residual: bond pdb=" CB GLUD7 13 " pdb=" CG GLUD7 13 " ideal model delta sigma weight residual 1.520 1.479 0.041 3.00e-02 1.11e+03 1.87e+00 bond pdb=" CB GLUE3 13 " pdb=" CG GLUE3 13 " ideal model delta sigma weight residual 1.520 1.479 0.041 3.00e-02 1.11e+03 1.87e+00 bond pdb=" CB GLUDZ 13 " pdb=" CG GLUDZ 13 " ideal model delta sigma weight residual 1.520 1.479 0.041 3.00e-02 1.11e+03 1.87e+00 bond pdb=" CB GLUC7 13 " pdb=" CG GLUC7 13 " ideal model delta sigma weight residual 1.520 1.479 0.041 3.00e-02 1.11e+03 1.87e+00 bond pdb=" CB GLUER 13 " pdb=" CG GLUER 13 " ideal model delta sigma weight residual 1.520 1.479 0.041 3.00e-02 1.11e+03 1.87e+00 ... (remaining 156535 not shown) Histogram of bond angle deviations from ideal: 99.85 - 106.67: 4440 106.67 - 113.49: 89652 113.49 - 120.31: 53076 120.31 - 127.13: 63624 127.13 - 133.95: 1608 Bond angle restraints: 212400 Sorted by residual: angle pdb=" N GLYBJ 37 " pdb=" CA GLYBJ 37 " pdb=" C GLYBJ 37 " ideal model delta sigma weight residual 110.38 118.57 -8.19 1.48e+00 4.57e-01 3.06e+01 angle pdb=" N GLYB3 37 " pdb=" CA GLYB3 37 " pdb=" C GLYB3 37 " ideal model delta sigma weight residual 110.38 118.57 -8.19 1.48e+00 4.57e-01 3.06e+01 angle pdb=" N GLYEB 37 " pdb=" CA GLYEB 37 " pdb=" C GLYEB 37 " ideal model delta sigma weight residual 110.38 118.57 -8.19 1.48e+00 4.57e-01 3.06e+01 angle pdb=" N GLYE7 37 " pdb=" CA GLYE7 37 " pdb=" C GLYE7 37 " ideal model delta sigma weight residual 110.38 118.57 -8.19 1.48e+00 4.57e-01 3.06e+01 angle pdb=" N GLYEV 37 " pdb=" CA GLYEV 37 " pdb=" C GLYEV 37 " ideal model delta sigma weight residual 110.38 118.57 -8.19 1.48e+00 4.57e-01 3.06e+01 ... (remaining 212395 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.75: 82668 17.75 - 35.50: 8052 35.50 - 53.25: 2460 53.25 - 71.00: 540 71.00 - 88.75: 420 Dihedral angle restraints: 94140 sinusoidal: 35040 harmonic: 59100 Sorted by residual: dihedral pdb=" CA ASPBP 73 " pdb=" C ASPBP 73 " pdb=" N GLYBP 74 " pdb=" CA GLYBP 74 " ideal model delta harmonic sigma weight residual 180.00 161.81 18.19 0 5.00e+00 4.00e-02 1.32e+01 dihedral pdb=" CA ASP N 73 " pdb=" C ASP N 73 " pdb=" N GLY N 74 " pdb=" CA GLY N 74 " ideal model delta harmonic sigma weight residual 180.00 161.81 18.19 0 5.00e+00 4.00e-02 1.32e+01 dihedral pdb=" CA ASPAT 73 " pdb=" C ASPAT 73 " pdb=" N GLYAT 74 " pdb=" CA GLYAT 74 " ideal model delta harmonic sigma weight residual 180.00 161.81 18.19 0 5.00e+00 4.00e-02 1.32e+01 ... (remaining 94137 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.030: 13764 0.030 - 0.060: 6708 0.060 - 0.090: 3288 0.090 - 0.120: 1440 0.120 - 0.150: 300 Chirality restraints: 25500 Sorted by residual: chirality pdb=" CA ILE D 80 " pdb=" N ILE D 80 " pdb=" C ILE D 80 " pdb=" CB ILE D 80 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.15 2.00e-01 2.50e+01 5.60e-01 chirality pdb=" CA ILEBM 80 " pdb=" N ILEBM 80 " pdb=" C ILEBM 80 " pdb=" CB ILEBM 80 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.15 2.00e-01 2.50e+01 5.60e-01 chirality pdb=" CA ILEB6 80 " pdb=" N ILEB6 80 " pdb=" C ILEB6 80 " pdb=" CB ILEB6 80 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.15 2.00e-01 2.50e+01 5.60e-01 ... (remaining 25497 not shown) Planarity restraints: 27960 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP A 28 " 0.016 2.00e-02 2.50e+03 1.44e-02 5.21e+00 pdb=" CG TRP A 28 " -0.038 2.00e-02 2.50e+03 pdb=" CD1 TRP A 28 " 0.020 2.00e-02 2.50e+03 pdb=" CD2 TRP A 28 " -0.002 2.00e-02 2.50e+03 pdb=" NE1 TRP A 28 " -0.002 2.00e-02 2.50e+03 pdb=" CE2 TRP A 28 " -0.002 2.00e-02 2.50e+03 pdb=" CE3 TRP A 28 " 0.002 2.00e-02 2.50e+03 pdb=" CZ2 TRP A 28 " 0.001 2.00e-02 2.50e+03 pdb=" CZ3 TRP A 28 " 0.003 2.00e-02 2.50e+03 pdb=" CH2 TRP A 28 " 0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRPAO 28 " -0.016 2.00e-02 2.50e+03 1.44e-02 5.21e+00 pdb=" CG TRPAO 28 " 0.038 2.00e-02 2.50e+03 pdb=" CD1 TRPAO 28 " -0.020 2.00e-02 2.50e+03 pdb=" CD2 TRPAO 28 " 0.002 2.00e-02 2.50e+03 pdb=" NE1 TRPAO 28 " 0.002 2.00e-02 2.50e+03 pdb=" CE2 TRPAO 28 " 0.002 2.00e-02 2.50e+03 pdb=" CE3 TRPAO 28 " -0.002 2.00e-02 2.50e+03 pdb=" CZ2 TRPAO 28 " -0.001 2.00e-02 2.50e+03 pdb=" CZ3 TRPAO 28 " -0.003 2.00e-02 2.50e+03 pdb=" CH2 TRPAO 28 " -0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRPEW 28 " -0.016 2.00e-02 2.50e+03 1.44e-02 5.21e+00 pdb=" CG TRPEW 28 " 0.038 2.00e-02 2.50e+03 pdb=" CD1 TRPEW 28 " -0.020 2.00e-02 2.50e+03 pdb=" CD2 TRPEW 28 " 0.002 2.00e-02 2.50e+03 pdb=" NE1 TRPEW 28 " 0.002 2.00e-02 2.50e+03 pdb=" CE2 TRPEW 28 " 0.002 2.00e-02 2.50e+03 pdb=" CE3 TRPEW 28 " -0.002 2.00e-02 2.50e+03 pdb=" CZ2 TRPEW 28 " -0.001 2.00e-02 2.50e+03 pdb=" CZ3 TRPEW 28 " -0.003 2.00e-02 2.50e+03 pdb=" CH2 TRPEW 28 " -0.003 2.00e-02 2.50e+03 ... (remaining 27957 not shown) Histogram of nonbonded interaction distances: 0.44 - 1.33: 180 1.33 - 2.22: 540 2.22 - 3.12: 112260 3.12 - 4.01: 438624 4.01 - 4.90: 828720 Warning: very small nonbonded interaction distances. Nonbonded interactions: 1380324 Sorted by model distance: nonbonded pdb=" CG ASP M 78 " pdb=" O HOHB4 106 " model vdw 0.439 3.270 nonbonded pdb=" O HOH e 106 " pdb=" CG ASPAK 78 " model vdw 0.439 3.270 nonbonded pdb=" O HOH I 106 " pdb=" CG ASPB8 78 " model vdw 0.439 3.270 nonbonded pdb=" O HOHBK 106 " pdb=" CG ASPBO 78 " model vdw 0.439 3.270 nonbonded pdb=" CG ASPBC 78 " pdb=" O HOHBW 106 " model vdw 0.439 3.270 ... (remaining 1380319 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 '3' selection = chain '4' selection = chain '5' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A1' selection = chain 'A2' selection = chain 'A3' selection = chain 'A5' selection = chain 'A6' selection = chain 'A7' selection = chain 'A9' selection = chain 'AA' selection = chain 'AB' selection = chain 'AD' selection = chain 'AE' selection = chain 'AF' selection = chain 'AH' selection = chain 'AI' selection = chain 'AJ' selection = chain 'AL' selection = chain 'AM' selection = chain 'AN' selection = chain 'AP' selection = chain 'AQ' selection = chain 'AR' selection = chain 'AT' selection = chain 'AU' selection = chain 'AV' selection = chain 'AX' selection = chain 'AY' selection = chain 'AZ' selection = chain 'B1' selection = chain 'B2' selection = chain 'B3' selection = chain 'B5' selection = chain 'B6' selection = chain 'B7' selection = chain 'B9' selection = chain 'BA' selection = chain 'BB' selection = chain 'BD' selection = chain 'BE' selection = chain 'BF' selection = chain 'BH' selection = chain 'BI' selection = chain 'BJ' selection = chain 'BL' selection = chain 'BM' selection = chain 'BN' selection = chain 'BP' selection = chain 'BQ' selection = chain 'BR' selection = chain 'BT' selection = chain 'BU' selection = chain 'BV' selection = chain 'BX' selection = chain 'BY' selection = chain 'BZ' selection = chain 'C' selection = chain 'C1' selection = chain 'C2' selection = chain 'C3' selection = chain 'C5' selection = chain 'C6' selection = chain 'C7' selection = chain 'C9' selection = chain 'CA' selection = chain 'CB' selection = chain 'CD' selection = chain 'CE' selection = chain 'CF' selection = chain 'CH' selection = chain 'CI' selection = chain 'CJ' selection = chain 'CL' selection = chain 'CM' selection = chain 'CN' selection = chain 'CP' selection = chain 'CQ' selection = chain 'CR' selection = chain 'CT' selection = chain 'CU' selection = chain 'CV' selection = chain 'CX' selection = chain 'CY' selection = chain 'CZ' selection = chain 'D' selection = chain 'D1' selection = chain 'D2' selection = chain 'D3' selection = chain 'D5' selection = chain 'D6' selection = chain 'D7' selection = chain 'D9' selection = chain 'DA' selection = chain 'DB' selection = chain 'DD' selection = chain 'DE' selection = chain 'DF' selection = chain 'DH' selection = chain 'DI' selection = chain 'DJ' selection = chain 'DL' selection = chain 'DM' selection = chain 'DN' selection = chain 'DP' selection = chain 'DQ' selection = chain 'DR' selection = chain 'DT' selection = chain 'DU' selection = chain 'DV' selection = chain 'DX' selection = chain 'DY' selection = chain 'DZ' selection = chain 'E' selection = chain 'E1' selection = chain 'E2' selection = chain 'E3' selection = chain 'E5' selection = chain 'E6' selection = chain 'E7' selection = chain 'EA' selection = chain 'EB' selection = chain 'ED' selection = chain 'EE' selection = chain 'EF' selection = chain 'EH' selection = chain 'EI' selection = chain 'EJ' selection = chain 'EL' selection = chain 'EM' selection = chain 'EN' selection = chain 'EP' selection = chain 'EQ' selection = chain 'ER' selection = chain 'ET' selection = chain 'EU' selection = chain 'EV' selection = chain 'EX' selection = chain 'EY' selection = chain 'EZ' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Z' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'v' selection = chain 'w' selection = chain 'x' selection = chain 'z' } ncs_group { reference = chain '2' selection = chain '6' selection = chain 'A' selection = chain 'A0' selection = chain 'A4' selection = chain 'A8' selection = chain 'AC' selection = chain 'AG' selection = chain 'AK' selection = chain 'AO' selection = chain 'AS' selection = chain 'AW' selection = chain 'B' selection = chain 'B0' selection = chain 'B4' selection = chain 'B8' selection = chain 'BC' selection = chain 'BG' selection = chain 'BK' selection = chain 'BO' selection = chain 'BS' selection = chain 'BW' selection = chain 'C0' selection = chain 'C4' selection = chain 'C8' selection = chain 'CC' selection = chain 'CG' selection = chain 'CK' selection = chain 'CO' selection = chain 'CS' selection = chain 'CW' selection = chain 'D0' selection = chain 'D4' selection = chain 'D8' selection = chain 'DC' selection = chain 'DG' selection = chain 'DK' selection = chain 'DO' selection = chain 'DS' selection = chain 'DW' selection = chain 'E0' selection = chain 'E4' selection = chain 'EC' selection = chain 'EG' selection = chain 'EK' selection = chain 'EO' selection = chain 'ES' selection = chain 'EW' selection = chain 'I' selection = chain 'M' selection = chain 'Q' selection = chain 'U' selection = chain 'Y' selection = chain 'a' selection = chain 'e' selection = chain 'i' selection = chain 'm' selection = chain 'q' selection = chain 'u' selection = chain 'y' } 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=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 7.520 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.150 Extract box with map and model: 33.130 Check model and map are aligned: 1.800 Set scattering table: 1.080 Process input model: 386.970 Find NCS groups from input model: 9.990 Set up NCS constraints: 7.380 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: 0.030 Load rotamer database and sin/cos tables:11.940 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 460.000 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8571 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 : 0.005 0.041 156540 Z= 0.311 Angle : 0.708 8.191 212400 Z= 0.404 Chirality : 0.047 0.150 25500 Planarity : 0.004 0.029 27960 Dihedral : 17.252 88.752 56460 Min Nonbonded Distance : 0.439 Molprobity Statistics. All-atom Clashscore : 16.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.43 % Favored : 98.57 % Rotamer: Outliers : 1.18 % Allowed : 23.53 % Favored : 75.29 % 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: -0.06 (0.06), residues: 20940 helix: 0.37 (0.06), residues: 7080 sheet: 0.76 (0.08), residues: 5100 loop : -0.79 (0.07), residues: 8760 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.004 TRP A 28 HIS 0.004 0.001 HISA3 79 PHE 0.013 0.003 PHEEP 40 TYR 0.012 0.002 TYRDO 67 ARG 0.007 0.001 ARGDP 38 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 41880 Ramachandran restraints generated. 20940 Oldfield, 0 Emsley, 20940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 41880 Ramachandran restraints generated. 20940 Oldfield, 0 Emsley, 20940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4632 residues out of total 15300 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 180 poor density : 4452 time to evaluate : 13.073 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: A 28 TRP cc_start: 0.8417 (OUTLIER) cc_final: 0.7657 (p90) REVERT: A 60 GLU cc_start: 0.8336 (OUTLIER) cc_final: 0.8136 (mm-30) REVERT: A 81 ASN cc_start: 0.7489 (p0) cc_final: 0.7271 (p0) REVERT: C 69 GLU cc_start: 0.6736 (tp30) cc_final: 0.6424 (tm-30) REVERT: E 87 GLU cc_start: 0.8420 (mm-30) cc_final: 0.8220 (mm-30) REVERT: F 69 GLU cc_start: 0.6786 (tp30) cc_final: 0.6502 (tm-30) REVERT: G 32 GLU cc_start: 0.7946 (tp30) cc_final: 0.7572 (tp30) REVERT: H 28 THR cc_start: 0.8525 (m) cc_final: 0.8321 (p) REVERT: H 62 ARG cc_start: 0.7669 (mtt90) cc_final: 0.7283 (mmp-170) REVERT: I 28 TRP cc_start: 0.8416 (OUTLIER) cc_final: 0.7657 (p90) REVERT: I 60 GLU cc_start: 0.8337 (OUTLIER) cc_final: 0.8135 (mm-30) REVERT: I 81 ASN cc_start: 0.7489 (p0) cc_final: 0.7270 (p0) REVERT: J 69 GLU cc_start: 0.6734 (tp30) cc_final: 0.6423 (tm-30) REVERT: L 87 GLU cc_start: 0.8421 (mm-30) cc_final: 0.8220 (mm-30) REVERT: M 79 GLN cc_start: 0.7284 (mp10) cc_final: 0.6963 (mm110) REVERT: N 69 GLU cc_start: 0.6715 (tp30) cc_final: 0.6442 (tm-30) REVERT: O 7 ILE cc_start: 0.8163 (pp) cc_final: 0.7927 (pp) REVERT: P 25 ASP cc_start: 0.8630 (t70) cc_final: 0.8317 (t70) REVERT: Q 4 MET cc_start: 0.8758 (mmt) cc_final: 0.8437 (mtp) REVERT: R 62 ARG cc_start: 0.8836 (mtp-110) cc_final: 0.8486 (mtp-110) REVERT: R 69 GLU cc_start: 0.6780 (tp30) cc_final: 0.6519 (tm-30) REVERT: S 11 MET cc_start: 0.8980 (mtm) cc_final: 0.8690 (mtm) REVERT: T 28 THR cc_start: 0.8639 (m) cc_final: 0.8347 (p) REVERT: T 34 ARG cc_start: 0.8055 (OUTLIER) cc_final: 0.7810 (ptt90) REVERT: T 83 ARG cc_start: 0.7605 (ttp80) cc_final: 0.7344 (ttm-80) REVERT: U 4 MET cc_start: 0.8758 (mmt) cc_final: 0.8437 (mtp) REVERT: V 62 ARG cc_start: 0.8836 (mtp-110) cc_final: 0.8486 (mtp-110) REVERT: V 69 GLU cc_start: 0.6780 (tp30) cc_final: 0.6519 (tm-30) REVERT: W 11 MET cc_start: 0.8980 (mtm) cc_final: 0.8690 (mtm) REVERT: X 28 THR cc_start: 0.8639 (m) cc_final: 0.8347 (p) REVERT: X 34 ARG cc_start: 0.8055 (OUTLIER) cc_final: 0.7810 (ptt90) REVERT: X 83 ARG cc_start: 0.7605 (ttp80) cc_final: 0.7328 (ttm-80) REVERT: Y 4 MET cc_start: 0.8758 (mmt) cc_final: 0.8437 (mtp) REVERT: Z 62 ARG cc_start: 0.8836 (mtp-110) cc_final: 0.8486 (mtp-110) REVERT: Z 69 GLU cc_start: 0.6780 (tp30) cc_final: 0.6518 (tm-30) REVERT: 0 11 MET cc_start: 0.8980 (mtm) cc_final: 0.8690 (mtm) REVERT: 1 28 THR cc_start: 0.8639 (m) cc_final: 0.8346 (p) REVERT: 1 34 ARG cc_start: 0.8055 (OUTLIER) cc_final: 0.7811 (ptt90) REVERT: 1 83 ARG cc_start: 0.7605 (ttp80) cc_final: 0.7328 (ttm-80) REVERT: 2 4 MET cc_start: 0.8795 (mmt) cc_final: 0.8380 (mtp) REVERT: 3 62 ARG cc_start: 0.8802 (mtp-110) cc_final: 0.8588 (mtp-110) REVERT: 3 69 GLU cc_start: 0.6846 (tp30) cc_final: 0.6561 (tm-30) REVERT: 5 25 ASP cc_start: 0.8642 (t70) cc_final: 0.8260 (t70) REVERT: 5 28 THR cc_start: 0.8606 (m) cc_final: 0.8340 (p) REVERT: 6 4 MET cc_start: 0.8794 (mmt) cc_final: 0.8380 (mtp) REVERT: 7 62 ARG cc_start: 0.8801 (mtp-110) cc_final: 0.8587 (mtp-110) REVERT: 7 69 GLU cc_start: 0.6847 (tp30) cc_final: 0.6562 (tm-30) REVERT: 9 25 ASP cc_start: 0.8642 (t70) cc_final: 0.8261 (t70) REVERT: 9 28 THR cc_start: 0.8607 (m) cc_final: 0.8340 (p) REVERT: a 4 MET cc_start: 0.8795 (mmt) cc_final: 0.8380 (mtp) REVERT: b 62 ARG cc_start: 0.8801 (mtp-110) cc_final: 0.8587 (mtp-110) REVERT: b 69 GLU cc_start: 0.6847 (tp30) cc_final: 0.6561 (tm-30) REVERT: d 25 ASP cc_start: 0.8643 (t70) cc_final: 0.8261 (t70) REVERT: d 28 THR cc_start: 0.8606 (m) cc_final: 0.8346 (p) REVERT: e 28 TRP cc_start: 0.8416 (OUTLIER) cc_final: 0.7657 (p90) REVERT: e 60 GLU cc_start: 0.8337 (OUTLIER) cc_final: 0.8135 (mm-30) REVERT: e 81 ASN cc_start: 0.7489 (p0) cc_final: 0.7269 (p0) REVERT: f 69 GLU cc_start: 0.6734 (tp30) cc_final: 0.6422 (tm-30) REVERT: h 87 GLU cc_start: 0.8421 (mm-30) cc_final: 0.8219 (mm-30) REVERT: i 79 GLN cc_start: 0.7284 (mp10) cc_final: 0.6962 (mm110) REVERT: j 69 GLU cc_start: 0.6715 (tp30) cc_final: 0.6442 (tm-30) REVERT: k 7 ILE cc_start: 0.8163 (pp) cc_final: 0.7928 (pp) REVERT: l 25 ASP cc_start: 0.8630 (t70) cc_final: 0.8316 (t70) REVERT: n 69 GLU cc_start: 0.6786 (tp30) cc_final: 0.6501 (tm-30) REVERT: p 28 THR cc_start: 0.8525 (m) cc_final: 0.8320 (p) REVERT: p 62 ARG cc_start: 0.7669 (mtt90) cc_final: 0.7283 (mmp-170) REVERT: q 4 MET cc_start: 0.8759 (mmt) cc_final: 0.8439 (mtp) REVERT: r 62 ARG cc_start: 0.8836 (mtp-110) cc_final: 0.8486 (mtp-110) REVERT: r 69 GLU cc_start: 0.6780 (tp30) cc_final: 0.6519 (tm-30) REVERT: s 11 MET cc_start: 0.8979 (mtm) cc_final: 0.8689 (mtm) REVERT: t 28 THR cc_start: 0.8638 (m) cc_final: 0.8346 (p) REVERT: t 34 ARG cc_start: 0.8055 (OUTLIER) cc_final: 0.7810 (ptt90) REVERT: t 83 ARG cc_start: 0.7605 (ttp80) cc_final: 0.7343 (ttm-80) REVERT: u 4 MET cc_start: 0.8758 (mmt) cc_final: 0.8437 (mtp) REVERT: v 62 ARG cc_start: 0.8836 (mtp-110) cc_final: 0.8486 (mtp-110) REVERT: v 69 GLU cc_start: 0.6781 (tp30) cc_final: 0.6519 (tm-30) REVERT: w 11 MET cc_start: 0.8979 (mtm) cc_final: 0.8690 (mtm) REVERT: x 28 THR cc_start: 0.8639 (m) cc_final: 0.8346 (p) REVERT: x 34 ARG cc_start: 0.8055 (OUTLIER) cc_final: 0.7811 (ptt90) REVERT: x 83 ARG cc_start: 0.7605 (ttp80) cc_final: 0.7328 (ttm-80) REVERT: y 4 MET cc_start: 0.8758 (mmt) cc_final: 0.8437 (mtp) REVERT: z 62 ARG cc_start: 0.8836 (mtp-110) cc_final: 0.8486 (mtp-110) REVERT: z 69 GLU cc_start: 0.6780 (tp30) cc_final: 0.6518 (tm-30) REVERT: AA 11 MET cc_start: 0.8979 (mtm) cc_final: 0.8690 (mtm) REVERT: AB 28 THR cc_start: 0.8639 (m) cc_final: 0.8346 (p) REVERT: AB 34 ARG cc_start: 0.8056 (OUTLIER) cc_final: 0.7812 (ptt90) REVERT: AB 83 ARG cc_start: 0.7606 (ttp80) cc_final: 0.7328 (ttm-80) REVERT: AD 69 GLU cc_start: 0.6786 (tp30) cc_final: 0.6501 (tm-30) REVERT: AF 28 THR cc_start: 0.8526 (m) cc_final: 0.8324 (p) REVERT: AF 62 ARG cc_start: 0.7669 (mtt90) cc_final: 0.7282 (mmp-170) REVERT: AG 28 TRP cc_start: 0.8417 (OUTLIER) cc_final: 0.7658 (p90) REVERT: AG 60 GLU cc_start: 0.8337 (OUTLIER) cc_final: 0.8136 (mm-30) REVERT: AG 81 ASN cc_start: 0.7490 (p0) cc_final: 0.7272 (p0) REVERT: AH 69 GLU cc_start: 0.6737 (tp30) cc_final: 0.6425 (tm-30) REVERT: AJ 87 GLU cc_start: 0.8420 (mm-30) cc_final: 0.8219 (mm-30) REVERT: AK 79 GLN cc_start: 0.7284 (mp10) cc_final: 0.6961 (mm110) REVERT: AL 69 GLU cc_start: 0.6714 (tp30) cc_final: 0.6441 (tm-30) REVERT: AM 7 ILE cc_start: 0.8163 (pp) cc_final: 0.7927 (pp) REVERT: AN 25 ASP cc_start: 0.8630 (t70) cc_final: 0.8318 (t70) REVERT: AO 28 TRP cc_start: 0.8418 (OUTLIER) cc_final: 0.7658 (p90) REVERT: AO 60 GLU cc_start: 0.8337 (OUTLIER) cc_final: 0.8135 (mm-30) REVERT: AO 81 ASN cc_start: 0.7489 (p0) cc_final: 0.7270 (p0) REVERT: AP 69 GLU cc_start: 0.6736 (tp30) cc_final: 0.6425 (tm-30) REVERT: AR 87 GLU cc_start: 0.8421 (mm-30) cc_final: 0.8220 (mm-30) REVERT: AS 79 GLN cc_start: 0.7285 (mp10) cc_final: 0.6967 (mm110) REVERT: AT 69 GLU cc_start: 0.6714 (tp30) cc_final: 0.6441 (tm-30) REVERT: AU 7 ILE cc_start: 0.8162 (pp) cc_final: 0.7927 (pp) REVERT: AV 25 ASP cc_start: 0.8630 (t70) cc_final: 0.8318 (t70) REVERT: AX 69 GLU cc_start: 0.6786 (tp30) cc_final: 0.6501 (tm-30) REVERT: AY 32 GLU cc_start: 0.7947 (tp30) cc_final: 0.7572 (tp30) REVERT: AZ 28 THR cc_start: 0.8524 (m) cc_final: 0.8321 (p) REVERT: AZ 62 ARG cc_start: 0.7668 (mtt90) cc_final: 0.7282 (mmp-170) REVERT: A0 4 MET cc_start: 0.8795 (mmt) cc_final: 0.8380 (mtp) REVERT: A1 62 ARG cc_start: 0.8801 (mtp-110) cc_final: 0.8587 (mtp-110) REVERT: A1 69 GLU cc_start: 0.6847 (tp30) cc_final: 0.6561 (tm-30) REVERT: A3 25 ASP cc_start: 0.8643 (t70) cc_final: 0.8261 (t70) REVERT: A3 28 THR cc_start: 0.8606 (m) cc_final: 0.8340 (p) REVERT: A4 4 MET cc_start: 0.8795 (mmt) cc_final: 0.8380 (mtp) REVERT: A5 62 ARG cc_start: 0.8802 (mtp-110) cc_final: 0.8588 (mtp-110) REVERT: A5 69 GLU cc_start: 0.6846 (tp30) cc_final: 0.6560 (tm-30) REVERT: A7 25 ASP cc_start: 0.8642 (t70) cc_final: 0.8260 (t70) REVERT: A7 28 THR cc_start: 0.8606 (m) cc_final: 0.8340 (p) REVERT: A8 4 MET cc_start: 0.8794 (mmt) cc_final: 0.8379 (mtp) REVERT: A9 62 ARG cc_start: 0.8801 (mtp-110) cc_final: 0.8587 (mtp-110) REVERT: A9 69 GLU cc_start: 0.6847 (tp30) cc_final: 0.6562 (tm-30) REVERT: BB 25 ASP cc_start: 0.8642 (t70) cc_final: 0.8261 (t70) REVERT: BB 28 THR cc_start: 0.8607 (m) cc_final: 0.8347 (p) REVERT: BC 79 GLN cc_start: 0.7284 (mp10) cc_final: 0.6964 (mm110) REVERT: BD 69 GLU cc_start: 0.6714 (tp30) cc_final: 0.6442 (tm-30) REVERT: BE 7 ILE cc_start: 0.8163 (pp) cc_final: 0.7928 (pp) REVERT: BF 25 ASP cc_start: 0.8630 (t70) cc_final: 0.8319 (t70) REVERT: BH 69 GLU cc_start: 0.6786 (tp30) cc_final: 0.6502 (tm-30) REVERT: BI 32 GLU cc_start: 0.7948 (tp30) cc_final: 0.7573 (tp30) REVERT: BJ 28 THR cc_start: 0.8526 (m) cc_final: 0.8322 (p) REVERT: BJ 62 ARG cc_start: 0.7669 (mtt90) cc_final: 0.7283 (mmp-170) REVERT: BK 28 TRP cc_start: 0.8417 (OUTLIER) cc_final: 0.7658 (p90) REVERT: BK 60 GLU cc_start: 0.8337 (OUTLIER) cc_final: 0.8136 (mm-30) REVERT: BK 81 ASN cc_start: 0.7490 (p0) cc_final: 0.7272 (p0) REVERT: BL 69 GLU cc_start: 0.6737 (tp30) cc_final: 0.6425 (tm-30) REVERT: BN 87 GLU cc_start: 0.8420 (mm-30) cc_final: 0.8219 (mm-30) REVERT: BO 79 GLN cc_start: 0.7284 (mp10) cc_final: 0.6960 (mm110) REVERT: BP 69 GLU cc_start: 0.6715 (tp30) cc_final: 0.6441 (tm-30) REVERT: BQ 7 ILE cc_start: 0.8163 (pp) cc_final: 0.7927 (pp) REVERT: BR 25 ASP cc_start: 0.8630 (t70) cc_final: 0.8316 (t70) REVERT: BT 69 GLU cc_start: 0.6786 (tp30) cc_final: 0.6500 (tm-30) REVERT: BV 28 THR cc_start: 0.8525 (m) cc_final: 0.8321 (p) REVERT: BV 62 ARG cc_start: 0.7669 (mtt90) cc_final: 0.7283 (mmp-170) REVERT: BW 28 TRP cc_start: 0.8416 (OUTLIER) cc_final: 0.7657 (p90) REVERT: BW 60 GLU cc_start: 0.8337 (OUTLIER) cc_final: 0.8135 (mm-30) REVERT: BW 81 ASN cc_start: 0.7489 (p0) cc_final: 0.7270 (p0) REVERT: BX 69 GLU cc_start: 0.6734 (tp30) cc_final: 0.6423 (tm-30) REVERT: BZ 87 GLU cc_start: 0.8421 (mm-30) cc_final: 0.8219 (mm-30) REVERT: B1 69 GLU cc_start: 0.6786 (tp30) cc_final: 0.6501 (tm-30) REVERT: B2 32 GLU cc_start: 0.7948 (tp30) cc_final: 0.7573 (tp30) REVERT: B3 28 THR cc_start: 0.8526 (m) cc_final: 0.8323 (p) REVERT: B3 62 ARG cc_start: 0.7669 (mtt90) cc_final: 0.7282 (mmp-170) REVERT: B4 28 TRP cc_start: 0.8417 (OUTLIER) cc_final: 0.7658 (p90) REVERT: B4 60 GLU cc_start: 0.8337 (OUTLIER) cc_final: 0.8136 (mm-30) REVERT: B4 81 ASN cc_start: 0.7490 (p0) cc_final: 0.7271 (p0) REVERT: B5 69 GLU cc_start: 0.6737 (tp30) cc_final: 0.6425 (tm-30) REVERT: B7 87 GLU cc_start: 0.8420 (mm-30) cc_final: 0.8218 (mm-30) REVERT: B8 79 GLN cc_start: 0.7284 (mp10) cc_final: 0.6961 (mm110) REVERT: B9 69 GLU cc_start: 0.6714 (tp30) cc_final: 0.6441 (tm-30) REVERT: CA 7 ILE cc_start: 0.8163 (pp) cc_final: 0.7927 (pp) REVERT: CB 25 ASP cc_start: 0.8630 (t70) cc_final: 0.8319 (t70) REVERT: CC 4 MET cc_start: 0.8759 (mmt) cc_final: 0.8439 (mtp) REVERT: CD 62 ARG cc_start: 0.8836 (mtp-110) cc_final: 0.8487 (mtp-110) REVERT: CD 69 GLU cc_start: 0.6780 (tp30) cc_final: 0.6519 (tm-30) REVERT: CE 11 MET cc_start: 0.8979 (mtm) cc_final: 0.8689 (mtm) REVERT: CF 28 THR cc_start: 0.8638 (m) cc_final: 0.8346 (p) REVERT: CF 34 ARG cc_start: 0.8055 (OUTLIER) cc_final: 0.7810 (ptt90) REVERT: CF 83 ARG cc_start: 0.7605 (ttp80) cc_final: 0.7343 (ttm-80) REVERT: CG 4 MET cc_start: 0.8758 (mmt) cc_final: 0.8437 (mtp) REVERT: CH 62 ARG cc_start: 0.8836 (mtp-110) cc_final: 0.8486 (mtp-110) REVERT: CH 69 GLU cc_start: 0.6781 (tp30) cc_final: 0.6520 (tm-30) REVERT: CI 11 MET cc_start: 0.8979 (mtm) cc_final: 0.8690 (mtm) REVERT: CJ 28 THR cc_start: 0.8639 (m) cc_final: 0.8346 (p) REVERT: CJ 34 ARG cc_start: 0.8055 (OUTLIER) cc_final: 0.7811 (ptt90) REVERT: CJ 83 ARG cc_start: 0.7605 (ttp80) cc_final: 0.7328 (ttm-80) REVERT: CK 4 MET cc_start: 0.8758 (mmt) cc_final: 0.8437 (mtp) REVERT: CL 62 ARG cc_start: 0.8836 (mtp-110) cc_final: 0.8487 (mtp-110) REVERT: CL 69 GLU cc_start: 0.6780 (tp30) cc_final: 0.6518 (tm-30) REVERT: CM 11 MET cc_start: 0.8979 (mtm) cc_final: 0.8690 (mtm) REVERT: CN 28 THR cc_start: 0.8639 (m) cc_final: 0.8346 (p) REVERT: CN 34 ARG cc_start: 0.8056 (OUTLIER) cc_final: 0.7812 (ptt90) REVERT: CN 83 ARG cc_start: 0.7606 (ttp80) cc_final: 0.7328 (ttm-80) REVERT: CO 4 MET cc_start: 0.8795 (mmt) cc_final: 0.8380 (mtp) REVERT: CP 62 ARG cc_start: 0.8801 (mtp-110) cc_final: 0.8587 (mtp-110) REVERT: CP 69 GLU cc_start: 0.6847 (tp30) cc_final: 0.6560 (tm-30) REVERT: CR 25 ASP cc_start: 0.8643 (t70) cc_final: 0.8260 (t70) REVERT: CR 28 THR cc_start: 0.8606 (m) cc_final: 0.8340 (p) REVERT: CS 4 MET cc_start: 0.8795 (mmt) cc_final: 0.8380 (mtp) REVERT: CT 62 ARG cc_start: 0.8802 (mtp-110) cc_final: 0.8588 (mtp-110) REVERT: CT 69 GLU cc_start: 0.6846 (tp30) cc_final: 0.6560 (tm-30) REVERT: CV 25 ASP cc_start: 0.8642 (t70) cc_final: 0.8260 (t70) REVERT: CV 28 THR cc_start: 0.8606 (m) cc_final: 0.8340 (p) REVERT: CW 4 MET cc_start: 0.8794 (mmt) cc_final: 0.8380 (mtp) REVERT: CX 62 ARG cc_start: 0.8801 (mtp-110) cc_final: 0.8587 (mtp-110) REVERT: CX 69 GLU cc_start: 0.6847 (tp30) cc_final: 0.6562 (tm-30) REVERT: CZ 25 ASP cc_start: 0.8642 (t70) cc_final: 0.8262 (t70) REVERT: CZ 28 THR cc_start: 0.8607 (m) cc_final: 0.8347 (p) REVERT: C0 28 TRP cc_start: 0.8418 (OUTLIER) cc_final: 0.7658 (p90) REVERT: C0 60 GLU cc_start: 0.8337 (OUTLIER) cc_final: 0.8135 (mm-30) REVERT: C0 81 ASN cc_start: 0.7489 (p0) cc_final: 0.7269 (p0) REVERT: C1 69 GLU cc_start: 0.6736 (tp30) cc_final: 0.6424 (tm-30) REVERT: C3 87 GLU cc_start: 0.8421 (mm-30) cc_final: 0.8219 (mm-30) REVERT: C4 79 GLN cc_start: 0.7285 (mp10) cc_final: 0.6967 (mm110) REVERT: C5 69 GLU cc_start: 0.6714 (tp30) cc_final: 0.6441 (tm-30) REVERT: C6 7 ILE cc_start: 0.8162 (pp) cc_final: 0.7928 (pp) REVERT: C7 25 ASP cc_start: 0.8630 (t70) cc_final: 0.8317 (t70) REVERT: C9 69 GLU cc_start: 0.6786 (tp30) cc_final: 0.6500 (tm-30) REVERT: DB 28 THR cc_start: 0.8524 (m) cc_final: 0.8320 (p) REVERT: DB 62 ARG cc_start: 0.7668 (mtt90) cc_final: 0.7282 (mmp-170) REVERT: DC 4 MET cc_start: 0.8758 (mmt) cc_final: 0.8437 (mtp) REVERT: DD 62 ARG cc_start: 0.8836 (mtp-110) cc_final: 0.8486 (mtp-110) REVERT: DD 69 GLU cc_start: 0.6780 (tp30) cc_final: 0.6518 (tm-30) REVERT: DE 11 MET cc_start: 0.8979 (mtm) cc_final: 0.8690 (mtm) REVERT: DF 28 THR cc_start: 0.8639 (m) cc_final: 0.8346 (p) REVERT: DF 34 ARG cc_start: 0.8056 (OUTLIER) cc_final: 0.7811 (ptt90) REVERT: DF 83 ARG cc_start: 0.7606 (ttp80) cc_final: 0.7343 (ttm-80) REVERT: DG 4 MET cc_start: 0.8759 (mmt) cc_final: 0.8439 (mtp) REVERT: DH 62 ARG cc_start: 0.8836 (mtp-110) cc_final: 0.8486 (mtp-110) REVERT: DH 69 GLU cc_start: 0.6780 (tp30) cc_final: 0.6520 (tm-30) REVERT: DI 11 MET cc_start: 0.8979 (mtm) cc_final: 0.8689 (mtm) REVERT: DJ 28 THR cc_start: 0.8638 (m) cc_final: 0.8346 (p) REVERT: DJ 34 ARG cc_start: 0.8055 (OUTLIER) cc_final: 0.7810 (ptt90) REVERT: DJ 83 ARG cc_start: 0.7605 (ttp80) cc_final: 0.7328 (ttm-80) REVERT: DK 4 MET cc_start: 0.8758 (mmt) cc_final: 0.8437 (mtp) REVERT: DL 62 ARG cc_start: 0.8836 (mtp-110) cc_final: 0.8486 (mtp-110) REVERT: DL 69 GLU cc_start: 0.6781 (tp30) cc_final: 0.6519 (tm-30) REVERT: DM 11 MET cc_start: 0.8979 (mtm) cc_final: 0.8690 (mtm) REVERT: DN 28 THR cc_start: 0.8639 (m) cc_final: 0.8346 (p) REVERT: DN 34 ARG cc_start: 0.8056 (OUTLIER) cc_final: 0.7812 (ptt90) REVERT: DN 83 ARG cc_start: 0.7605 (ttp80) cc_final: 0.7328 (ttm-80) REVERT: DP 69 GLU cc_start: 0.6786 (tp30) cc_final: 0.6502 (tm-30) REVERT: DR 28 THR cc_start: 0.8524 (m) cc_final: 0.8322 (p) REVERT: DR 62 ARG cc_start: 0.7669 (mtt90) cc_final: 0.7283 (mmp-170) REVERT: DS 28 TRP cc_start: 0.8417 (OUTLIER) cc_final: 0.7657 (p90) REVERT: DS 60 GLU cc_start: 0.8336 (OUTLIER) cc_final: 0.8136 (mm-30) REVERT: DS 81 ASN cc_start: 0.7489 (p0) cc_final: 0.7271 (p0) REVERT: DT 69 GLU cc_start: 0.6736 (tp30) cc_final: 0.6424 (tm-30) REVERT: DV 87 GLU cc_start: 0.8420 (mm-30) cc_final: 0.8220 (mm-30) REVERT: DW 79 GLN cc_start: 0.7285 (mp10) cc_final: 0.6964 (mm110) REVERT: DX 69 GLU cc_start: 0.6714 (tp30) cc_final: 0.6440 (tm-30) REVERT: DY 7 ILE cc_start: 0.8163 (pp) cc_final: 0.7927 (pp) REVERT: DZ 25 ASP cc_start: 0.8630 (t70) cc_final: 0.8316 (t70) REVERT: D0 28 TRP cc_start: 0.8417 (OUTLIER) cc_final: 0.7657 (p90) REVERT: D0 60 GLU cc_start: 0.8336 (OUTLIER) cc_final: 0.8136 (mm-30) REVERT: D0 81 ASN cc_start: 0.7489 (p0) cc_final: 0.7271 (p0) REVERT: D1 69 GLU cc_start: 0.6736 (tp30) cc_final: 0.6424 (tm-30) REVERT: D3 87 GLU cc_start: 0.8420 (mm-30) cc_final: 0.8220 (mm-30) REVERT: D4 79 GLN cc_start: 0.7285 (mp10) cc_final: 0.6964 (mm110) REVERT: D5 69 GLU cc_start: 0.6714 (tp30) cc_final: 0.6441 (tm-30) REVERT: D6 7 ILE cc_start: 0.8163 (pp) cc_final: 0.7928 (pp) REVERT: D7 25 ASP cc_start: 0.8630 (t70) cc_final: 0.8317 (t70) REVERT: D9 69 GLU cc_start: 0.6786 (tp30) cc_final: 0.6501 (tm-30) REVERT: EB 28 THR cc_start: 0.8524 (m) cc_final: 0.8322 (p) REVERT: EB 62 ARG cc_start: 0.7669 (mtt90) cc_final: 0.7284 (mmp-170) REVERT: EC 4 MET cc_start: 0.8796 (mmt) cc_final: 0.8382 (mtp) REVERT: ED 62 ARG cc_start: 0.8801 (mtp-110) cc_final: 0.8587 (mtp-110) REVERT: ED 69 GLU cc_start: 0.6846 (tp30) cc_final: 0.6561 (tm-30) REVERT: EF 25 ASP cc_start: 0.8642 (t70) cc_final: 0.8260 (t70) REVERT: EF 28 THR cc_start: 0.8607 (m) cc_final: 0.8341 (p) REVERT: EG 4 MET cc_start: 0.8796 (mmt) cc_final: 0.8382 (mtp) REVERT: EH 62 ARG cc_start: 0.8801 (mtp-110) cc_final: 0.8587 (mtp-110) REVERT: EH 69 GLU cc_start: 0.6846 (tp30) cc_final: 0.6561 (tm-30) REVERT: EJ 25 ASP cc_start: 0.8642 (t70) cc_final: 0.8259 (t70) REVERT: EJ 28 THR cc_start: 0.8607 (m) cc_final: 0.8341 (p) REVERT: EK 4 MET cc_start: 0.8796 (mmt) cc_final: 0.8381 (mtp) REVERT: EL 62 ARG cc_start: 0.8801 (mtp-110) cc_final: 0.8587 (mtp-110) REVERT: EL 69 GLU cc_start: 0.6846 (tp30) cc_final: 0.6561 (tm-30) REVERT: EN 25 ASP cc_start: 0.8642 (t70) cc_final: 0.8261 (t70) REVERT: EN 28 THR cc_start: 0.8607 (m) cc_final: 0.8348 (p) REVERT: EO 79 GLN cc_start: 0.7285 (mp10) cc_final: 0.6965 (mm110) REVERT: EP 69 GLU cc_start: 0.6714 (tp30) cc_final: 0.6441 (tm-30) REVERT: EQ 7 ILE cc_start: 0.8162 (pp) cc_final: 0.7927 (pp) REVERT: ER 25 ASP cc_start: 0.8630 (t70) cc_final: 0.8317 (t70) REVERT: ET 69 GLU cc_start: 0.6786 (tp30) cc_final: 0.6500 (tm-30) REVERT: EV 28 THR cc_start: 0.8524 (m) cc_final: 0.8321 (p) REVERT: EV 62 ARG cc_start: 0.7668 (mtt90) cc_final: 0.7282 (mmp-170) REVERT: EW 28 TRP cc_start: 0.8418 (OUTLIER) cc_final: 0.7658 (p90) REVERT: EW 60 GLU cc_start: 0.8337 (OUTLIER) cc_final: 0.8135 (mm-30) REVERT: EW 81 ASN cc_start: 0.7489 (p0) cc_final: 0.7269 (p0) REVERT: EX 69 GLU cc_start: 0.6736 (tp30) cc_final: 0.6424 (tm-30) REVERT: EZ 87 GLU cc_start: 0.8421 (mm-30) cc_final: 0.8219 (mm-30) REVERT: E0 79 GLN cc_start: 0.7285 (mp10) cc_final: 0.6964 (mm110) REVERT: E1 69 GLU cc_start: 0.6714 (tp30) cc_final: 0.6441 (tm-30) REVERT: E2 7 ILE cc_start: 0.8163 (pp) cc_final: 0.7928 (pp) REVERT: E3 25 ASP cc_start: 0.8630 (t70) cc_final: 0.8317 (t70) REVERT: E5 69 GLU cc_start: 0.6786 (tp30) cc_final: 0.6501 (tm-30) REVERT: E7 28 THR cc_start: 0.8524 (m) cc_final: 0.8321 (p) REVERT: E7 62 ARG cc_start: 0.7669 (mtt90) cc_final: 0.7283 (mmp-170) outliers start: 180 outliers final: 24 residues processed: 4512 average time/residue: 2.6907 time to fit residues: 16531.4916 Evaluate side-chains 4122 residues out of total 15300 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 4062 time to evaluate : 11.799 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 TRP Chi-restraints excluded: chain A residue 60 GLU Chi-restraints excluded: chain I residue 28 TRP Chi-restraints excluded: chain I residue 60 GLU Chi-restraints excluded: chain M residue 28 TRP Chi-restraints excluded: chain Q residue 28 TRP Chi-restraints excluded: chain T residue 34 ARG Chi-restraints excluded: chain U residue 28 TRP Chi-restraints excluded: chain X residue 34 ARG Chi-restraints excluded: chain Y residue 28 TRP Chi-restraints excluded: chain 1 residue 34 ARG Chi-restraints excluded: chain e residue 28 TRP Chi-restraints excluded: chain e residue 60 GLU Chi-restraints excluded: chain i residue 28 TRP Chi-restraints excluded: chain q residue 28 TRP Chi-restraints excluded: chain t residue 34 ARG Chi-restraints excluded: chain u residue 28 TRP Chi-restraints excluded: chain x residue 34 ARG Chi-restraints excluded: chain y residue 28 TRP Chi-restraints excluded: chain AB residue 34 ARG Chi-restraints excluded: chain AG residue 28 TRP Chi-restraints excluded: chain AG residue 60 GLU Chi-restraints excluded: chain AK residue 28 TRP Chi-restraints excluded: chain AO residue 28 TRP Chi-restraints excluded: chain AO residue 60 GLU Chi-restraints excluded: chain AS residue 28 TRP Chi-restraints excluded: chain BC residue 28 TRP Chi-restraints excluded: chain BK residue 28 TRP Chi-restraints excluded: chain BK residue 60 GLU Chi-restraints excluded: chain BO residue 28 TRP Chi-restraints excluded: chain BW residue 28 TRP Chi-restraints excluded: chain BW residue 60 GLU Chi-restraints excluded: chain B4 residue 28 TRP Chi-restraints excluded: chain B4 residue 60 GLU Chi-restraints excluded: chain B8 residue 28 TRP Chi-restraints excluded: chain CC residue 28 TRP Chi-restraints excluded: chain CF residue 34 ARG Chi-restraints excluded: chain CG residue 28 TRP Chi-restraints excluded: chain CJ residue 34 ARG Chi-restraints excluded: chain CK residue 28 TRP Chi-restraints excluded: chain CN residue 34 ARG Chi-restraints excluded: chain C0 residue 28 TRP Chi-restraints excluded: chain C0 residue 60 GLU Chi-restraints excluded: chain C4 residue 28 TRP Chi-restraints excluded: chain DC residue 28 TRP Chi-restraints excluded: chain DF residue 34 ARG Chi-restraints excluded: chain DG residue 28 TRP Chi-restraints excluded: chain DJ residue 34 ARG Chi-restraints excluded: chain DK residue 28 TRP Chi-restraints excluded: chain DN residue 34 ARG Chi-restraints excluded: chain DS residue 28 TRP Chi-restraints excluded: chain DS residue 60 GLU Chi-restraints excluded: chain DW residue 28 TRP Chi-restraints excluded: chain D0 residue 28 TRP Chi-restraints excluded: chain D0 residue 60 GLU Chi-restraints excluded: chain D4 residue 28 TRP Chi-restraints excluded: chain EO residue 28 TRP Chi-restraints excluded: chain EW residue 28 TRP Chi-restraints excluded: chain EW residue 60 GLU Chi-restraints excluded: chain E0 residue 28 TRP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2100 random chunks: chunk 1773 optimal weight: 20.0000 chunk 1591 optimal weight: 10.0000 chunk 883 optimal weight: 3.9990 chunk 543 optimal weight: 3.9990 chunk 1073 optimal weight: 0.0060 chunk 850 optimal weight: 5.9990 chunk 1645 optimal weight: 8.9990 chunk 636 optimal weight: 30.0000 chunk 1000 optimal weight: 20.0000 chunk 1225 optimal weight: 10.0000 chunk 1907 optimal weight: 0.0870 overall best weight: 2.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 58 ASN M 36 GLN ** N 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 58 ASN T 58 ASN X 58 ASN 1 58 ASN 5 90 ASN 6 79 GLN 7 79 HIS 9 58 ASN b 79 HIS d 58 ASN j 79 HIS j 90 ASN r 90 ASN t 58 ASN v 90 ASN x 58 ASN AA 58 ASN AB 58 ASN ** AC 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AC 36 GLN AF 39 GLN AF 58 ASN AG 79 GLN ** AK 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AK 36 GLN AL 79 HIS AN 58 ASN AS 21 HIS AS 36 GLN AT 79 HIS AV 58 ASN AZ 58 ASN A1 79 HIS A3 58 ASN A5 79 HIS ** A8 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A9 79 HIS ** A9 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 39 GLN BF 58 ASN BM 39 GLN BO 36 GLN BP 58 ASN BP 79 HIS BR 58 ASN ** BS 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B0 36 GLN B5 58 ASN B8 21 HIS B8 36 GLN CB 58 ASN CJ 58 ASN CJ 79 HIS CP 58 ASN CP 79 HIS CT 79 HIS CX 79 HIS CY 85 HIS CZ 39 GLN ** C0 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C3 39 GLN C5 79 HIS C7 58 ASN DB 58 ASN DB 79 HIS DD 90 ASN DF 58 ASN DF 79 HIS DH 90 ASN DI 58 ASN DJ 58 ASN DN 79 HIS DO 21 HIS DO 36 GLN DR 90 ASN ** DS 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** DX 79 HIS DZ 39 GLN D0 79 GLN D4 21 HIS D5 79 HIS D7 58 ASN D8 79 GLN EA 58 ASN ED 79 HIS EH 79 HIS ** EJ 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EK 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** EL 79 HIS EM 58 ASN EO 36 GLN ER 58 ASN ** ES 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ET 58 ASN EV 58 ASN E0 21 HIS E1 79 HIS E3 39 GLN E3 58 ASN ** E4 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E7 58 ASN Total number of N/Q/H flips: 92 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8508 moved from start: 0.1841 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.208 156540 Z= 0.514 Angle : 1.388 39.023 212400 Z= 0.749 Chirality : 0.074 1.085 25500 Planarity : 0.021 0.579 27960 Dihedral : 7.957 170.207 23016 Min Nonbonded Distance : 1.976 Molprobity Statistics. All-atom Clashscore : 14.90 Ramachandran Plot: Outliers : 0.44 % Allowed : 4.11 % Favored : 95.45 % Rotamer: Outliers : 9.16 % Allowed : 21.41 % Favored : 69.43 % Cbeta Deviations : 0.16 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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: -2.42 (0.05), residues: 20940 helix: -2.28 (0.05), residues: 7080 sheet: 0.08 (0.07), residues: 5100 loop : -1.95 (0.06), residues: 8760 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.120 0.013 TRPE0 28 HIS 0.108 0.008 HISAX 79 PHE 0.147 0.012 PHEEA 40 TYR 0.110 0.012 TYRAW 67 ARG 0.191 0.004 ARGCY 62 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 41880 Ramachandran restraints generated. 20940 Oldfield, 0 Emsley, 20940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 41880 Ramachandran restraints generated. 20940 Oldfield, 0 Emsley, 20940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5707 residues out of total 15300 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1401 poor density : 4306 time to evaluate : 12.952 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: C 69 GLU cc_start: 0.6741 (OUTLIER) cc_final: 0.6447 (tm-30) REVERT: D 66 ASP cc_start: 0.7833 (OUTLIER) cc_final: 0.7515 (m-30) REVERT: B 60 GLU cc_start: 0.8300 (OUTLIER) cc_final: 0.8093 (mt-10) REVERT: F 53 GLU cc_start: 0.7848 (OUTLIER) cc_final: 0.7532 (pp20) REVERT: H 62 ARG cc_start: 0.7646 (mtt90) cc_final: 0.7304 (mmp-170) REVERT: I 2 LYS cc_start: 0.8555 (OUTLIER) cc_final: 0.8141 (mtmp) REVERT: I 35 ARG cc_start: 0.8867 (OUTLIER) cc_final: 0.8496 (mtt90) REVERT: J 69 GLU cc_start: 0.6776 (OUTLIER) cc_final: 0.6474 (tm-30) REVERT: K 66 ASP cc_start: 0.7524 (OUTLIER) cc_final: 0.7199 (m-30) REVERT: K 94 LYS cc_start: 0.7937 (OUTLIER) cc_final: 0.7405 (mttp) REVERT: N 62 ARG cc_start: 0.8622 (mtp-110) cc_final: 0.8410 (mtp-110) REVERT: N 69 GLU cc_start: 0.6733 (tp30) cc_final: 0.6488 (tm-30) REVERT: P 25 ASP cc_start: 0.8559 (t70) cc_final: 0.8228 (t70) REVERT: R 69 GLU cc_start: 0.6733 (OUTLIER) cc_final: 0.6456 (tm-30) REVERT: R 94 LYS cc_start: 0.7994 (mptt) cc_final: 0.7754 (mtmt) REVERT: S 11 MET cc_start: 0.8815 (mtm) cc_final: 0.8588 (mtm) REVERT: U 65 LYS cc_start: 0.7815 (OUTLIER) cc_final: 0.7467 (tppp) REVERT: V 62 ARG cc_start: 0.8684 (mtp-110) cc_final: 0.8428 (mtp-110) REVERT: V 69 GLU cc_start: 0.6668 (OUTLIER) cc_final: 0.6441 (tm-30) REVERT: W 11 MET cc_start: 0.8940 (mtm) cc_final: 0.8725 (mtm) REVERT: W 94 LYS cc_start: 0.8066 (OUTLIER) cc_final: 0.7609 (mttp) REVERT: X 28 THR cc_start: 0.8801 (OUTLIER) cc_final: 0.8558 (p) REVERT: Y 4 MET cc_start: 0.8717 (mmt) cc_final: 0.8442 (mtp) REVERT: Z 69 GLU cc_start: 0.6561 (OUTLIER) cc_final: 0.6284 (tm-30) REVERT: 0 11 MET cc_start: 0.8992 (mtm) cc_final: 0.8755 (mtm) REVERT: 0 48 VAL cc_start: 0.8970 (OUTLIER) cc_final: 0.8764 (t) REVERT: 0 94 LYS cc_start: 0.8084 (OUTLIER) cc_final: 0.7549 (mttp) REVERT: 2 4 MET cc_start: 0.8713 (mmt) cc_final: 0.8340 (mtp) REVERT: 3 53 GLU cc_start: 0.7756 (OUTLIER) cc_final: 0.7290 (pp20) REVERT: 4 66 ASP cc_start: 0.7737 (m-30) cc_final: 0.7480 (m-30) REVERT: 5 28 THR cc_start: 0.8639 (m) cc_final: 0.8438 (p) REVERT: 5 70 ARG cc_start: 0.7403 (mpp80) cc_final: 0.7194 (mpp-170) REVERT: 6 4 MET cc_start: 0.8752 (mmt) cc_final: 0.8393 (mtp) REVERT: 6 81 ASN cc_start: 0.7175 (OUTLIER) cc_final: 0.6741 (p0) REVERT: 7 62 ARG cc_start: 0.8647 (mtp-110) cc_final: 0.8439 (mtp-110) REVERT: 9 89 GLU cc_start: 0.7725 (mm-30) cc_final: 0.7495 (mm-30) REVERT: a 4 MET cc_start: 0.8670 (mmt) cc_final: 0.8296 (mtp) REVERT: b 69 GLU cc_start: 0.6759 (tp30) cc_final: 0.6511 (tm-30) REVERT: c 66 ASP cc_start: 0.7973 (m-30) cc_final: 0.7509 (m-30) REVERT: d 62 ARG cc_start: 0.7275 (mtt90) cc_final: 0.6948 (mmp-170) REVERT: e 81 ASN cc_start: 0.7557 (OUTLIER) cc_final: 0.7278 (p0) REVERT: g 66 ASP cc_start: 0.7318 (OUTLIER) cc_final: 0.7019 (m-30) REVERT: h 28 THR cc_start: 0.8757 (m) cc_final: 0.8546 (p) REVERT: h 70 ARG cc_start: 0.7109 (OUTLIER) cc_final: 0.6860 (mtp-110) REVERT: i 79 GLN cc_start: 0.7344 (mp10) cc_final: 0.7061 (mm110) REVERT: j 62 ARG cc_start: 0.8747 (mtp-110) cc_final: 0.8445 (mtp-110) REVERT: j 69 GLU cc_start: 0.6713 (OUTLIER) cc_final: 0.6456 (tm-30) REVERT: j 89 GLU cc_start: 0.7630 (mm-30) cc_final: 0.7413 (mm-30) REVERT: k 66 ASP cc_start: 0.7874 (m-30) cc_final: 0.7594 (m-30) REVERT: l 25 ASP cc_start: 0.8534 (t70) cc_final: 0.8276 (t70) REVERT: l 69 GLU cc_start: 0.7028 (pt0) cc_final: 0.6756 (pt0) REVERT: n 69 GLU cc_start: 0.6796 (OUTLIER) cc_final: 0.6554 (tm-30) REVERT: p 62 ARG cc_start: 0.7682 (mtt90) cc_final: 0.7297 (mmp-170) REVERT: q 4 MET cc_start: 0.8680 (mmt) cc_final: 0.8437 (mtp) REVERT: r 53 GLU cc_start: 0.7832 (OUTLIER) cc_final: 0.7450 (pp20) REVERT: s 11 MET cc_start: 0.8959 (mtm) cc_final: 0.8701 (mtm) REVERT: s 62 ARG cc_start: 0.7342 (OUTLIER) cc_final: 0.6761 (mmp-170) REVERT: s 94 LYS cc_start: 0.8024 (OUTLIER) cc_final: 0.7567 (mttp) REVERT: t 84 VAL cc_start: 0.8373 (m) cc_final: 0.8144 (p) REVERT: u 42 ILE cc_start: 0.8597 (OUTLIER) cc_final: 0.8384 (mm) REVERT: u 81 ASN cc_start: 0.7518 (OUTLIER) cc_final: 0.7235 (p0) REVERT: v 62 ARG cc_start: 0.8775 (mtp-110) cc_final: 0.8433 (mtp-110) REVERT: w 11 MET cc_start: 0.8986 (mtm) cc_final: 0.8745 (mtm) REVERT: w 62 ARG cc_start: 0.7373 (OUTLIER) cc_final: 0.6821 (mmp-170) REVERT: y 4 MET cc_start: 0.8736 (mmt) cc_final: 0.8451 (mtp) REVERT: z 69 GLU cc_start: 0.6818 (OUTLIER) cc_final: 0.6483 (tm-30) REVERT: AA 11 MET cc_start: 0.8934 (mtm) cc_final: 0.8718 (mtm) REVERT: AA 54 THR cc_start: 0.8451 (OUTLIER) cc_final: 0.8215 (t) REVERT: AA 94 LYS cc_start: 0.8137 (OUTLIER) cc_final: 0.7606 (mttp) REVERT: AB 34 ARG cc_start: 0.7983 (OUTLIER) cc_final: 0.7424 (ptt90) REVERT: AC 79 GLN cc_start: 0.7275 (OUTLIER) cc_final: 0.7008 (mp10) REVERT: AE 94 LYS cc_start: 0.7808 (OUTLIER) cc_final: 0.7387 (mttp) REVERT: AF 62 ARG cc_start: 0.7645 (mtt90) cc_final: 0.7229 (mmp-170) REVERT: AF 90 ASN cc_start: 0.8159 (m110) cc_final: 0.7932 (m-40) REVERT: AG 81 ASN cc_start: 0.7407 (p0) cc_final: 0.7181 (p0) REVERT: AH 69 GLU cc_start: 0.6731 (OUTLIER) cc_final: 0.6415 (tm-30) REVERT: AI 66 ASP cc_start: 0.7711 (OUTLIER) cc_final: 0.7329 (m-30) REVERT: AK 79 GLN cc_start: 0.7206 (mp10) cc_final: 0.6932 (mm110) REVERT: AL 62 ARG cc_start: 0.8711 (mtp-110) cc_final: 0.8492 (mtp-110) REVERT: AL 69 GLU cc_start: 0.6658 (OUTLIER) cc_final: 0.6281 (tm-30) REVERT: AM 7 ILE cc_start: 0.8220 (OUTLIER) cc_final: 0.7989 (pp) REVERT: AM 48 VAL cc_start: 0.9073 (OUTLIER) cc_final: 0.8867 (t) REVERT: AM 66 ASP cc_start: 0.7643 (OUTLIER) cc_final: 0.7272 (m-30) REVERT: AN 25 ASP cc_start: 0.8471 (t70) cc_final: 0.8263 (t70) REVERT: AN 83 ARG cc_start: 0.7746 (ttp-170) cc_final: 0.7470 (ttp80) REVERT: AO 4 MET cc_start: 0.8752 (OUTLIER) cc_final: 0.8034 (mmt) REVERT: AO 81 ASN cc_start: 0.7453 (p0) cc_final: 0.7251 (p0) REVERT: AP 69 GLU cc_start: 0.6828 (OUTLIER) cc_final: 0.6498 (tm-30) REVERT: AS 35 ARG cc_start: 0.8793 (mtt90) cc_final: 0.8481 (mtt90) REVERT: AS 60 GLU cc_start: 0.8110 (mm-30) cc_final: 0.7901 (mt-10) REVERT: AT 62 ARG cc_start: 0.8749 (mtp-110) cc_final: 0.8463 (mtp-110) REVERT: AT 83 ARG cc_start: 0.7900 (ttm-80) cc_final: 0.7573 (ttm-80) REVERT: AU 7 ILE cc_start: 0.8060 (OUTLIER) cc_final: 0.7832 (pp) REVERT: AV 25 ASP cc_start: 0.8435 (t70) cc_final: 0.8190 (t70) REVERT: AX 53 GLU cc_start: 0.7883 (OUTLIER) cc_final: 0.7398 (pp20) REVERT: AX 69 GLU cc_start: 0.6790 (OUTLIER) cc_final: 0.6464 (tm-30) REVERT: AX 83 ARG cc_start: 0.7722 (OUTLIER) cc_final: 0.7465 (ttm-80) REVERT: A0 4 MET cc_start: 0.8792 (mmt) cc_final: 0.8417 (mtp) REVERT: A3 28 THR cc_start: 0.8715 (m) cc_final: 0.8479 (p) REVERT: A3 62 ARG cc_start: 0.7619 (mtt90) cc_final: 0.7168 (mmp-170) REVERT: A4 4 MET cc_start: 0.8784 (mmt) cc_final: 0.8349 (mtp) REVERT: A5 62 ARG cc_start: 0.8785 (mtp-110) cc_final: 0.8565 (mtp-110) REVERT: A5 69 GLU cc_start: 0.6857 (OUTLIER) cc_final: 0.6628 (tm-30) REVERT: A5 94 LYS cc_start: 0.7959 (mptt) cc_final: 0.7580 (mmtt) REVERT: A7 62 ARG cc_start: 0.7472 (mtt90) cc_final: 0.6971 (mmp-170) REVERT: A9 53 GLU cc_start: 0.7764 (OUTLIER) cc_final: 0.7467 (pp20) REVERT: A9 69 GLU cc_start: 0.6746 (OUTLIER) cc_final: 0.6397 (tm-30) REVERT: BB 25 ASP cc_start: 0.8547 (t70) cc_final: 0.8175 (t70) REVERT: BB 89 GLU cc_start: 0.7573 (mm-30) cc_final: 0.7266 (mm-30) REVERT: BC 2 LYS cc_start: 0.8246 (mttp) cc_final: 0.8031 (mtmm) REVERT: BC 60 GLU cc_start: 0.8143 (mm-30) cc_final: 0.7874 (mt-10) REVERT: BC 81 ASN cc_start: 0.7534 (OUTLIER) cc_final: 0.7245 (p0) REVERT: BD 62 ARG cc_start: 0.8803 (mtp-110) cc_final: 0.8535 (mtp-110) REVERT: BE 7 ILE cc_start: 0.8088 (pp) cc_final: 0.7839 (pp) REVERT: BE 48 VAL cc_start: 0.9067 (OUTLIER) cc_final: 0.8847 (t) REVERT: BE 66 ASP cc_start: 0.7815 (OUTLIER) cc_final: 0.7550 (m-30) REVERT: BF 25 ASP cc_start: 0.8515 (t70) cc_final: 0.8258 (t70) REVERT: BF 69 GLU cc_start: 0.6976 (pt0) cc_final: 0.6708 (pt0) REVERT: BG 2 LYS cc_start: 0.8435 (OUTLIER) cc_final: 0.8015 (tttp) REVERT: BG 4 MET cc_start: 0.8717 (OUTLIER) cc_final: 0.8100 (mmt) REVERT: BG 79 GLN cc_start: 0.7313 (mp10) cc_final: 0.7012 (mm110) REVERT: BI 53 GLU cc_start: 0.8089 (OUTLIER) cc_final: 0.7878 (mp0) REVERT: BJ 62 ARG cc_start: 0.7652 (mtt90) cc_final: 0.7274 (mmp-170) REVERT: BK 81 ASN cc_start: 0.7582 (OUTLIER) cc_final: 0.7317 (p0) REVERT: BL 69 GLU cc_start: 0.6635 (OUTLIER) cc_final: 0.6312 (tm-30) REVERT: BN 84 VAL cc_start: 0.8340 (m) cc_final: 0.8062 (p) REVERT: BO 60 GLU cc_start: 0.8027 (mm-30) cc_final: 0.7820 (mt-10) REVERT: BO 79 GLN cc_start: 0.7384 (mp10) cc_final: 0.7120 (mm110) REVERT: BP 62 ARG cc_start: 0.8753 (mtp-110) cc_final: 0.8502 (mtp-110) REVERT: BP 69 GLU cc_start: 0.6669 (tp30) cc_final: 0.6421 (tm-30) REVERT: BQ 48 VAL cc_start: 0.9002 (OUTLIER) cc_final: 0.8754 (p) REVERT: BQ 66 ASP cc_start: 0.7747 (OUTLIER) cc_final: 0.7464 (m-30) REVERT: BR 25 ASP cc_start: 0.8644 (t70) cc_final: 0.8434 (t70) REVERT: BS 44 CYS cc_start: 0.8110 (OUTLIER) cc_final: 0.7862 (m) REVERT: BT 69 GLU cc_start: 0.6649 (tp30) cc_final: 0.5977 (tp30) REVERT: BV 15 ARG cc_start: 0.7635 (mtm-85) cc_final: 0.7361 (mtt-85) REVERT: BV 62 ARG cc_start: 0.7566 (mtt90) cc_final: 0.7167 (mmp-170) REVERT: BX 69 GLU cc_start: 0.6742 (OUTLIER) cc_final: 0.6422 (tm-30) REVERT: BX 70 ARG cc_start: 0.6213 (mmm160) cc_final: 0.5975 (pmm-80) REVERT: BY 66 ASP cc_start: 0.7927 (OUTLIER) cc_final: 0.7655 (m-30) REVERT: BY 94 LYS cc_start: 0.8037 (OUTLIER) cc_final: 0.7518 (mttp) REVERT: B0 2 LYS cc_start: 0.8506 (OUTLIER) cc_final: 0.8024 (mtmm) REVERT: B0 8 LYS cc_start: 0.8712 (pttm) cc_final: 0.8486 (pttt) REVERT: B1 15 ARG cc_start: 0.8255 (mtt-85) cc_final: 0.8014 (mtt90) REVERT: B1 53 GLU cc_start: 0.7773 (OUTLIER) cc_final: 0.7253 (pp20) REVERT: B1 69 GLU cc_start: 0.6654 (OUTLIER) cc_final: 0.6321 (tm-30) REVERT: B2 53 GLU cc_start: 0.8035 (OUTLIER) cc_final: 0.7823 (mp0) REVERT: B3 29 LYS cc_start: 0.8591 (OUTLIER) cc_final: 0.8324 (mttt) REVERT: B3 62 ARG cc_start: 0.7416 (mtt90) cc_final: 0.7114 (mmp-170) REVERT: B5 69 GLU cc_start: 0.6770 (OUTLIER) cc_final: 0.6517 (tm-30) REVERT: B6 66 ASP cc_start: 0.7800 (OUTLIER) cc_final: 0.7458 (m-30) REVERT: B8 60 GLU cc_start: 0.8068 (mm-30) cc_final: 0.7715 (mt-10) REVERT: B8 65 LYS cc_start: 0.7737 (mptm) cc_final: 0.7528 (mmtp) REVERT: B8 79 GLN cc_start: 0.7269 (mp10) cc_final: 0.7015 (mm110) REVERT: B8 81 ASN cc_start: 0.7628 (OUTLIER) cc_final: 0.7335 (p0) REVERT: B9 69 GLU cc_start: 0.6782 (OUTLIER) cc_final: 0.6475 (tm-30) REVERT: CA 66 ASP cc_start: 0.7759 (OUTLIER) cc_final: 0.7441 (m-30) REVERT: CC 4 MET cc_start: 0.8705 (mmt) cc_final: 0.8464 (mtp) REVERT: CD 53 GLU cc_start: 0.7873 (OUTLIER) cc_final: 0.7625 (pp20) REVERT: CD 69 GLU cc_start: 0.6785 (OUTLIER) cc_final: 0.6498 (tm-30) REVERT: CE 11 MET cc_start: 0.9008 (mtm) cc_final: 0.8705 (mtm) REVERT: CE 94 LYS cc_start: 0.8052 (OUTLIER) cc_final: 0.7559 (mttp) REVERT: CF 28 THR cc_start: 0.8832 (m) cc_final: 0.8599 (p) REVERT: CH 62 ARG cc_start: 0.8746 (mtp-110) cc_final: 0.8416 (mtp-110) REVERT: CH 69 GLU cc_start: 0.6750 (OUTLIER) cc_final: 0.6406 (tm-30) REVERT: CH 94 LYS cc_start: 0.8027 (mptt) cc_final: 0.7815 (mtmt) REVERT: CI 62 ARG cc_start: 0.7324 (OUTLIER) cc_final: 0.6819 (mmp-170) REVERT: CL 53 GLU cc_start: 0.7891 (OUTLIER) cc_final: 0.7593 (pp20) REVERT: CL 69 GLU cc_start: 0.6727 (OUTLIER) cc_final: 0.6474 (tm-30) REVERT: CM 11 MET cc_start: 0.8987 (mtm) cc_final: 0.8762 (mtm) REVERT: CM 48 VAL cc_start: 0.9015 (OUTLIER) cc_final: 0.8814 (t) REVERT: CN 28 THR cc_start: 0.8827 (m) cc_final: 0.8602 (p) REVERT: CO 4 MET cc_start: 0.8713 (mmt) cc_final: 0.8349 (mtp) REVERT: CP 69 GLU cc_start: 0.6757 (tp30) cc_final: 0.6494 (tm-30) REVERT: CR 25 ASP cc_start: 0.8535 (t70) cc_final: 0.8103 (t70) REVERT: CR 28 THR cc_start: 0.8853 (m) cc_final: 0.8624 (p) REVERT: CS 4 MET cc_start: 0.8716 (mmt) cc_final: 0.8250 (mtp) REVERT: CT 62 ARG cc_start: 0.8647 (mtp-110) cc_final: 0.8273 (mtp85) REVERT: CT 69 GLU cc_start: 0.6908 (OUTLIER) cc_final: 0.6585 (tm-30) REVERT: CW 4 MET cc_start: 0.8747 (mmt) cc_final: 0.8391 (mtp) REVERT: CX 53 GLU cc_start: 0.7573 (OUTLIER) cc_final: 0.7167 (pp20) REVERT: CX 69 GLU cc_start: 0.6867 (OUTLIER) cc_final: 0.6562 (tm-30) REVERT: CZ 25 ASP cc_start: 0.8570 (t70) cc_final: 0.8236 (t70) REVERT: CZ 69 GLU cc_start: 0.6870 (pt0) cc_final: 0.6278 (tp30) REVERT: C0 35 ARG cc_start: 0.8804 (OUTLIER) cc_final: 0.8462 (mtt90) REVERT: C0 36 GLN cc_start: 0.8869 (OUTLIER) cc_final: 0.8640 (mt0) REVERT: C0 81 ASN cc_start: 0.7528 (OUTLIER) cc_final: 0.7293 (p0) REVERT: C1 69 GLU cc_start: 0.6638 (OUTLIER) cc_final: 0.6205 (tm-30) REVERT: C2 66 ASP cc_start: 0.7706 (OUTLIER) cc_final: 0.7342 (m-30) REVERT: C4 79 GLN cc_start: 0.7338 (mp10) cc_final: 0.7089 (mm-40) REVERT: C5 69 GLU cc_start: 0.6774 (OUTLIER) cc_final: 0.6442 (tm-30) REVERT: C6 7 ILE cc_start: 0.8174 (pp) cc_final: 0.7936 (pp) REVERT: C7 25 ASP cc_start: 0.8441 (t70) cc_final: 0.8166 (t70) REVERT: C7 69 GLU cc_start: 0.7042 (pt0) cc_final: 0.6783 (pt0) REVERT: C7 70 ARG cc_start: 0.7460 (OUTLIER) cc_final: 0.7147 (mpp80) REVERT: C9 69 GLU cc_start: 0.6490 (OUTLIER) cc_final: 0.6171 (tm-30) REVERT: C9 94 LYS cc_start: 0.8048 (mptt) cc_final: 0.7778 (mmmt) REVERT: DB 62 ARG cc_start: 0.7525 (mtt90) cc_final: 0.7175 (mmp-170) REVERT: DC 2 LYS cc_start: 0.8383 (OUTLIER) cc_final: 0.7899 (mtmm) REVERT: DC 4 MET cc_start: 0.8826 (mmt) cc_final: 0.8518 (mtp) REVERT: DC 42 ILE cc_start: 0.8751 (OUTLIER) cc_final: 0.8541 (mm) REVERT: DD 69 GLU cc_start: 0.6773 (OUTLIER) cc_final: 0.6524 (tm-30) REVERT: DE 11 MET cc_start: 0.8845 (mtm) cc_final: 0.8484 (mtm) REVERT: DE 48 VAL cc_start: 0.8967 (OUTLIER) cc_final: 0.8755 (t) REVERT: DF 84 VAL cc_start: 0.8392 (m) cc_final: 0.8153 (p) REVERT: DG 4 MET cc_start: 0.8752 (mmt) cc_final: 0.8526 (mtp) REVERT: DI 11 MET cc_start: 0.8957 (mtm) cc_final: 0.8729 (mtm) REVERT: DJ 49 LEU cc_start: 0.8898 (OUTLIER) cc_final: 0.8632 (mt) REVERT: DJ 70 ARG cc_start: 0.7316 (OUTLIER) cc_final: 0.7003 (mpp80) REVERT: DK 4 MET cc_start: 0.8717 (mmt) cc_final: 0.8454 (mtp) REVERT: DL 62 ARG cc_start: 0.8689 (mtp-110) cc_final: 0.8356 (mtp-110) REVERT: DL 69 GLU cc_start: 0.6702 (tp30) cc_final: 0.6437 (tm-30) REVERT: DM 11 MET cc_start: 0.8980 (mtm) cc_final: 0.8716 (mtm) REVERT: DN 70 ARG cc_start: 0.7392 (OUTLIER) cc_final: 0.7134 (mtm-85) REVERT: DP 69 GLU cc_start: 0.6762 (OUTLIER) cc_final: 0.6408 (tm-30) REVERT: DR 62 ARG cc_start: 0.7452 (mpt90) cc_final: 0.7094 (mmp-170) REVERT: DR 84 VAL cc_start: 0.8538 (m) cc_final: 0.8242 (p) REVERT: DV 62 ARG cc_start: 0.7669 (mtt90) cc_final: 0.7340 (mmp-170) REVERT: DV 69 GLU cc_start: 0.7029 (pt0) cc_final: 0.6786 (mt-10) REVERT: DV 70 ARG cc_start: 0.7102 (OUTLIER) cc_final: 0.6671 (mtm110) REVERT: DW 60 GLU cc_start: 0.8105 (mm-30) cc_final: 0.7843 (mt-10) REVERT: DW 79 GLN cc_start: 0.7305 (mp10) cc_final: 0.7078 (mm110) REVERT: DY 66 ASP cc_start: 0.7805 (OUTLIER) cc_final: 0.7400 (m-30) REVERT: DZ 25 ASP cc_start: 0.8480 (t70) cc_final: 0.8240 (t70) REVERT: DZ 69 GLU cc_start: 0.7023 (pt0) cc_final: 0.6730 (pt0) REVERT: DZ 75 LEU cc_start: 0.8998 (OUTLIER) cc_final: 0.8673 (tp) REVERT: D1 15 ARG cc_start: 0.8305 (mtt-85) cc_final: 0.8095 (mtt90) REVERT: D1 69 GLU cc_start: 0.6719 (OUTLIER) cc_final: 0.6439 (tm-30) REVERT: D2 66 ASP cc_start: 0.7323 (OUTLIER) cc_final: 0.7075 (m-30) REVERT: D3 62 ARG cc_start: 0.7461 (mtt90) cc_final: 0.7106 (mmp-170) REVERT: D4 60 GLU cc_start: 0.8142 (mm-30) cc_final: 0.7935 (mt-10) REVERT: D4 79 GLN cc_start: 0.7295 (mp10) cc_final: 0.7058 (mm110) REVERT: D6 7 ILE cc_start: 0.8222 (OUTLIER) cc_final: 0.8000 (pp) REVERT: D6 66 ASP cc_start: 0.7861 (OUTLIER) cc_final: 0.7624 (m-30) REVERT: D7 83 ARG cc_start: 0.7687 (ttp-170) cc_final: 0.7465 (ttp80) REVERT: D9 69 GLU cc_start: 0.6656 (OUTLIER) cc_final: 0.6453 (tm-30) REVERT: EB 84 VAL cc_start: 0.8315 (m) cc_final: 0.8062 (p) REVERT: EC 79 GLN cc_start: 0.7331 (mp10) cc_final: 0.7131 (mm-40) REVERT: ED 62 ARG cc_start: 0.8645 (OUTLIER) cc_final: 0.8298 (mtp-110) REVERT: EF 28 THR cc_start: 0.8825 (m) cc_final: 0.8559 (p) REVERT: EG 4 MET cc_start: 0.8671 (mmt) cc_final: 0.8182 (mtp) REVERT: EH 53 GLU cc_start: 0.7761 (OUTLIER) cc_final: 0.7400 (pp20) REVERT: EH 62 ARG cc_start: 0.8777 (mtp-110) cc_final: 0.8535 (mtp-110) REVERT: EH 69 GLU cc_start: 0.6947 (OUTLIER) cc_final: 0.6645 (tm-30) REVERT: EJ 25 ASP cc_start: 0.8620 (t70) cc_final: 0.8331 (t70) REVERT: EK 81 ASN cc_start: 0.7181 (OUTLIER) cc_final: 0.6709 (p0) REVERT: EL 62 ARG cc_start: 0.8732 (mtp-110) cc_final: 0.8285 (mtp85) REVERT: EL 69 GLU cc_start: 0.6865 (OUTLIER) cc_final: 0.6548 (tm-30) REVERT: EO 60 GLU cc_start: 0.8084 (OUTLIER) cc_final: 0.7856 (mt-10) REVERT: EO 79 GLN cc_start: 0.7374 (OUTLIER) cc_final: 0.7106 (mm110) REVERT: EP 15 ARG cc_start: 0.8298 (OUTLIER) cc_final: 0.7969 (mtt90) REVERT: EQ 7 ILE cc_start: 0.8138 (OUTLIER) cc_final: 0.7928 (pp) REVERT: EQ 66 ASP cc_start: 0.7781 (OUTLIER) cc_final: 0.7540 (m-30) REVERT: ER 69 GLU cc_start: 0.6969 (OUTLIER) cc_final: 0.6748 (pt0) REVERT: EV 15 ARG cc_start: 0.7672 (mtm-85) cc_final: 0.7334 (mtt-85) REVERT: EV 62 ARG cc_start: 0.7551 (mtt90) cc_final: 0.7195 (mmp-170) REVERT: EV 84 VAL cc_start: 0.8569 (m) cc_final: 0.8259 (p) REVERT: EY 94 LYS cc_start: 0.7973 (OUTLIER) cc_final: 0.7548 (mttp) REVERT: E0 79 GLN cc_start: 0.7308 (mp10) cc_final: 0.7045 (mm110) REVERT: E0 81 ASN cc_start: 0.7592 (OUTLIER) cc_final: 0.7326 (p0) REVERT: E1 62 ARG cc_start: 0.8755 (mtp-110) cc_final: 0.8385 (mtp-110) REVERT: E2 7 ILE cc_start: 0.8123 (pp) cc_final: 0.7905 (pp) REVERT: E2 66 ASP cc_start: 0.7746 (OUTLIER) cc_final: 0.7492 (m-30) REVERT: E5 53 GLU cc_start: 0.7905 (OUTLIER) cc_final: 0.7419 (pp20) REVERT: E5 69 GLU cc_start: 0.6801 (OUTLIER) cc_final: 0.6515 (tm-30) REVERT: E6 94 LYS cc_start: 0.7845 (OUTLIER) cc_final: 0.7330 (mttp) REVERT: E7 62 ARG cc_start: 0.7680 (mtt90) cc_final: 0.7299 (mmp-170) outliers start: 1401 outliers final: 271 residues processed: 4997 average time/residue: 2.3956 time to fit residues: 16613.3260 Evaluate side-chains 4327 residues out of total 15300 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 398 poor density : 3929 time to evaluate : 11.382 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 LYS Chi-restraints excluded: chain C residue 69 GLU Chi-restraints excluded: chain D residue 48 VAL Chi-restraints excluded: chain D residue 66 ASP Chi-restraints excluded: chain E residue 7 ILE Chi-restraints excluded: chain E residue 34 ARG Chi-restraints excluded: chain E residue 75 LEU Chi-restraints excluded: chain E residue 86 SER Chi-restraints excluded: chain B residue 60 GLU Chi-restraints excluded: chain B residue 65 LYS Chi-restraints excluded: chain F residue 53 GLU Chi-restraints excluded: chain G residue 58 ASN Chi-restraints excluded: chain H residue 47 THR Chi-restraints excluded: chain I residue 2 LYS Chi-restraints excluded: chain I residue 28 TRP Chi-restraints excluded: chain I residue 35 ARG Chi-restraints excluded: chain J residue 53 GLU Chi-restraints excluded: chain J residue 69 GLU Chi-restraints excluded: chain K residue 48 VAL Chi-restraints excluded: chain K residue 66 ASP Chi-restraints excluded: chain K residue 94 LYS Chi-restraints excluded: chain L residue 7 ILE Chi-restraints excluded: chain L residue 34 ARG Chi-restraints excluded: chain L residue 86 SER Chi-restraints excluded: chain M residue 55 SER Chi-restraints excluded: chain O residue 32 GLU Chi-restraints excluded: chain O residue 48 VAL Chi-restraints excluded: chain P residue 21 ILE Chi-restraints excluded: chain P residue 28 THR Chi-restraints excluded: chain P residue 47 THR Chi-restraints excluded: chain P residue 70 ARG Chi-restraints excluded: chain R residue 69 GLU Chi-restraints excluded: chain S residue 68 CYS Chi-restraints excluded: chain T residue 34 ARG Chi-restraints excluded: chain U residue 28 TRP Chi-restraints excluded: chain U residue 65 LYS Chi-restraints excluded: chain V residue 28 THR Chi-restraints excluded: chain V residue 69 GLU Chi-restraints excluded: chain W residue 12 ILE Chi-restraints excluded: chain W residue 36 VAL Chi-restraints excluded: chain W residue 48 VAL Chi-restraints excluded: chain W residue 75 LEU Chi-restraints excluded: chain W residue 94 LYS Chi-restraints excluded: chain X residue 28 THR Chi-restraints excluded: chain X residue 86 SER Chi-restraints excluded: chain Z residue 69 GLU Chi-restraints excluded: chain Z residue 94 LYS Chi-restraints excluded: chain 0 residue 32 GLU Chi-restraints excluded: chain 0 residue 36 VAL Chi-restraints excluded: chain 0 residue 48 VAL Chi-restraints excluded: chain 0 residue 94 LYS Chi-restraints excluded: chain 1 residue 7 ILE Chi-restraints excluded: chain 1 residue 75 LEU Chi-restraints excluded: chain 2 residue 28 TRP Chi-restraints excluded: chain 2 residue 60 GLU Chi-restraints excluded: chain 3 residue 53 GLU Chi-restraints excluded: chain 4 residue 48 VAL Chi-restraints excluded: chain 6 residue 28 TRP Chi-restraints excluded: chain 6 residue 44 CYS Chi-restraints excluded: chain 6 residue 81 ASN Chi-restraints excluded: chain 7 residue 88 VAL Chi-restraints excluded: chain 8 residue 7 ILE Chi-restraints excluded: chain 8 residue 35 LEU Chi-restraints excluded: chain 8 residue 48 VAL Chi-restraints excluded: chain 9 residue 86 SER Chi-restraints excluded: chain a residue 28 TRP Chi-restraints excluded: chain b residue 53 GLU Chi-restraints excluded: chain c residue 36 VAL Chi-restraints excluded: chain c residue 48 VAL Chi-restraints excluded: chain d residue 75 LEU Chi-restraints excluded: chain d residue 86 SER Chi-restraints excluded: chain e residue 81 ASN Chi-restraints excluded: chain f residue 48 VAL Chi-restraints excluded: chain g residue 36 VAL Chi-restraints excluded: chain g residue 48 VAL Chi-restraints excluded: chain g residue 54 THR Chi-restraints excluded: chain g residue 58 ASN Chi-restraints excluded: chain g residue 66 ASP Chi-restraints excluded: chain h residue 34 ARG Chi-restraints excluded: chain h residue 70 ARG Chi-restraints excluded: chain h residue 86 SER Chi-restraints excluded: chain j residue 69 GLU Chi-restraints excluded: chain k residue 32 GLU Chi-restraints excluded: chain l residue 21 ILE Chi-restraints excluded: chain m residue 44 CYS Chi-restraints excluded: chain n residue 69 GLU Chi-restraints excluded: chain o residue 53 GLU Chi-restraints excluded: chain p residue 47 THR Chi-restraints excluded: chain p residue 58 ASN Chi-restraints excluded: chain p residue 75 LEU Chi-restraints excluded: chain q residue 30 LYS Chi-restraints excluded: chain r residue 53 GLU Chi-restraints excluded: chain s residue 48 VAL Chi-restraints excluded: chain s residue 62 ARG Chi-restraints excluded: chain s residue 94 LYS Chi-restraints excluded: chain t residue 28 THR Chi-restraints excluded: chain t residue 86 SER Chi-restraints excluded: chain u residue 28 TRP Chi-restraints excluded: chain u residue 30 LYS Chi-restraints excluded: chain u residue 42 ILE Chi-restraints excluded: chain u residue 81 ASN Chi-restraints excluded: chain w residue 36 VAL Chi-restraints excluded: chain w residue 62 ARG Chi-restraints excluded: chain x residue 86 SER Chi-restraints excluded: chain z residue 69 GLU Chi-restraints excluded: chain AA residue 12 ILE Chi-restraints excluded: chain AA residue 32 GLU Chi-restraints excluded: chain AA residue 36 VAL Chi-restraints excluded: chain AA residue 54 THR Chi-restraints excluded: chain AA residue 94 LYS Chi-restraints excluded: chain AB residue 34 ARG Chi-restraints excluded: chain AC residue 28 TRP Chi-restraints excluded: chain AC residue 79 GLN Chi-restraints excluded: chain AD residue 28 THR Chi-restraints excluded: chain AE residue 94 LYS Chi-restraints excluded: chain AF residue 47 THR Chi-restraints excluded: chain AF residue 86 SER Chi-restraints excluded: chain AH residue 69 GLU Chi-restraints excluded: chain AI residue 58 ASN Chi-restraints excluded: chain AI residue 66 ASP Chi-restraints excluded: chain AJ residue 7 ILE Chi-restraints excluded: chain AJ residue 34 ARG Chi-restraints excluded: chain AJ residue 75 LEU Chi-restraints excluded: chain AK residue 65 LYS Chi-restraints excluded: chain AL residue 48 VAL Chi-restraints excluded: chain AL residue 69 GLU Chi-restraints excluded: chain AM residue 7 ILE Chi-restraints excluded: chain AM residue 48 VAL Chi-restraints excluded: chain AM residue 58 ASN Chi-restraints excluded: chain AM residue 66 ASP Chi-restraints excluded: chain AN residue 75 LEU Chi-restraints excluded: chain AO residue 4 MET Chi-restraints excluded: chain AP residue 48 VAL Chi-restraints excluded: chain AP residue 69 GLU Chi-restraints excluded: chain AP residue 84 VAL Chi-restraints excluded: chain AQ residue 48 VAL Chi-restraints excluded: chain AR residue 34 ARG Chi-restraints excluded: chain AR residue 35 LEU Chi-restraints excluded: chain AR residue 75 LEU Chi-restraints excluded: chain AS residue 55 SER Chi-restraints excluded: chain AT residue 48 VAL Chi-restraints excluded: chain AT residue 84 VAL Chi-restraints excluded: chain AU residue 7 ILE Chi-restraints excluded: chain AU residue 58 ASN Chi-restraints excluded: chain AV residue 47 THR Chi-restraints excluded: chain AV residue 86 SER Chi-restraints excluded: chain AW residue 28 TRP Chi-restraints excluded: chain AW residue 44 CYS Chi-restraints excluded: chain AX residue 53 GLU Chi-restraints excluded: chain AX residue 69 GLU Chi-restraints excluded: chain AX residue 83 ARG Chi-restraints excluded: chain AY residue 48 VAL Chi-restraints excluded: chain AZ residue 47 THR Chi-restraints excluded: chain AZ residue 86 SER Chi-restraints excluded: chain A0 residue 28 TRP Chi-restraints excluded: chain A0 residue 44 CYS Chi-restraints excluded: chain A0 residue 60 GLU Chi-restraints excluded: chain A1 residue 28 THR Chi-restraints excluded: chain A1 residue 94 LYS Chi-restraints excluded: chain A2 residue 36 VAL Chi-restraints excluded: chain A2 residue 48 VAL Chi-restraints excluded: chain A4 residue 19 MET Chi-restraints excluded: chain A4 residue 28 TRP Chi-restraints excluded: chain A4 residue 60 GLU Chi-restraints excluded: chain A5 residue 69 GLU Chi-restraints excluded: chain A6 residue 48 VAL Chi-restraints excluded: chain A7 residue 58 ASN Chi-restraints excluded: chain A7 residue 86 SER Chi-restraints excluded: chain A8 residue 28 TRP Chi-restraints excluded: chain A8 residue 60 GLU Chi-restraints excluded: chain A9 residue 53 GLU Chi-restraints excluded: chain A9 residue 69 GLU Chi-restraints excluded: chain BA residue 48 VAL Chi-restraints excluded: chain BB residue 75 LEU Chi-restraints excluded: chain BB residue 86 SER Chi-restraints excluded: chain BC residue 81 ASN Chi-restraints excluded: chain BE residue 32 GLU Chi-restraints excluded: chain BE residue 48 VAL Chi-restraints excluded: chain BE residue 66 ASP Chi-restraints excluded: chain BF residue 47 THR Chi-restraints excluded: chain BG residue 2 LYS Chi-restraints excluded: chain BG residue 4 MET Chi-restraints excluded: chain BG residue 28 TRP Chi-restraints excluded: chain BI residue 53 GLU Chi-restraints excluded: chain BJ residue 47 THR Chi-restraints excluded: chain BK residue 28 TRP Chi-restraints excluded: chain BK residue 81 ASN Chi-restraints excluded: chain BL residue 48 VAL Chi-restraints excluded: chain BL residue 69 GLU Chi-restraints excluded: chain BM residue 48 VAL Chi-restraints excluded: chain BN residue 86 SER Chi-restraints excluded: chain BO residue 55 SER Chi-restraints excluded: chain BO residue 65 LYS Chi-restraints excluded: chain BO residue 68 PRO Chi-restraints excluded: chain BQ residue 12 ILE Chi-restraints excluded: chain BQ residue 41 VAL Chi-restraints excluded: chain BQ residue 48 VAL Chi-restraints excluded: chain BQ residue 66 ASP Chi-restraints excluded: chain BR residue 21 ILE Chi-restraints excluded: chain BR residue 47 THR Chi-restraints excluded: chain BR residue 75 LEU Chi-restraints excluded: chain BS residue 28 TRP Chi-restraints excluded: chain BS residue 44 CYS Chi-restraints excluded: chain BU residue 36 VAL Chi-restraints excluded: chain BX residue 69 GLU Chi-restraints excluded: chain BY residue 36 VAL Chi-restraints excluded: chain BY residue 48 VAL Chi-restraints excluded: chain BY residue 66 ASP Chi-restraints excluded: chain BY residue 94 LYS Chi-restraints excluded: chain BZ residue 7 ILE Chi-restraints excluded: chain BZ residue 34 ARG Chi-restraints excluded: chain BZ residue 75 LEU Chi-restraints excluded: chain BZ residue 86 SER Chi-restraints excluded: chain B0 residue 2 LYS Chi-restraints excluded: chain B0 residue 28 TRP Chi-restraints excluded: chain B1 residue 53 GLU Chi-restraints excluded: chain B1 residue 54 THR Chi-restraints excluded: chain B1 residue 69 GLU Chi-restraints excluded: chain B2 residue 53 GLU Chi-restraints excluded: chain B3 residue 29 LYS Chi-restraints excluded: chain B3 residue 47 THR Chi-restraints excluded: chain B5 residue 54 THR Chi-restraints excluded: chain B5 residue 69 GLU Chi-restraints excluded: chain B6 residue 66 ASP Chi-restraints excluded: chain B7 residue 7 ILE Chi-restraints excluded: chain B8 residue 81 ASN Chi-restraints excluded: chain B9 residue 69 GLU Chi-restraints excluded: chain CA residue 36 VAL Chi-restraints excluded: chain CA residue 48 VAL Chi-restraints excluded: chain CA residue 66 ASP Chi-restraints excluded: chain CD residue 53 GLU Chi-restraints excluded: chain CD residue 69 GLU Chi-restraints excluded: chain CE residue 48 VAL Chi-restraints excluded: chain CE residue 94 LYS Chi-restraints excluded: chain CF residue 86 SER Chi-restraints excluded: chain CG residue 21 HIS Chi-restraints excluded: chain CG residue 30 LYS Chi-restraints excluded: chain CH residue 69 GLU Chi-restraints excluded: chain CI residue 12 ILE Chi-restraints excluded: chain CI residue 36 VAL Chi-restraints excluded: chain CI residue 62 ARG Chi-restraints excluded: chain CJ residue 75 LEU Chi-restraints excluded: chain CJ residue 86 SER Chi-restraints excluded: chain CL residue 53 GLU Chi-restraints excluded: chain CL residue 69 GLU Chi-restraints excluded: chain CM residue 36 VAL Chi-restraints excluded: chain CM residue 48 VAL Chi-restraints excluded: chain CO residue 28 TRP Chi-restraints excluded: chain CO residue 60 GLU Chi-restraints excluded: chain CQ residue 48 VAL Chi-restraints excluded: chain CR residue 58 ASN Chi-restraints excluded: chain CR residue 75 LEU Chi-restraints excluded: chain CR residue 86 SER Chi-restraints excluded: chain CS residue 19 MET Chi-restraints excluded: chain CS residue 28 TRP Chi-restraints excluded: chain CS residue 44 CYS Chi-restraints excluded: chain CS residue 60 GLU Chi-restraints excluded: chain CT residue 54 THR Chi-restraints excluded: chain CT residue 69 GLU Chi-restraints excluded: chain CU residue 48 VAL Chi-restraints excluded: chain CV residue 75 LEU Chi-restraints excluded: chain CW residue 28 TRP Chi-restraints excluded: chain CX residue 34 ARG Chi-restraints excluded: chain CX residue 53 GLU Chi-restraints excluded: chain CX residue 54 THR Chi-restraints excluded: chain CX residue 69 GLU Chi-restraints excluded: chain CX residue 94 LYS Chi-restraints excluded: chain CY residue 48 VAL Chi-restraints excluded: chain CZ residue 75 LEU Chi-restraints excluded: chain CZ residue 86 SER Chi-restraints excluded: chain C0 residue 35 ARG Chi-restraints excluded: chain C0 residue 36 GLN Chi-restraints excluded: chain C0 residue 55 SER Chi-restraints excluded: chain C0 residue 81 ASN Chi-restraints excluded: chain C1 residue 11 MET Chi-restraints excluded: chain C1 residue 69 GLU Chi-restraints excluded: chain C2 residue 48 VAL Chi-restraints excluded: chain C2 residue 66 ASP Chi-restraints excluded: chain C3 residue 7 ILE Chi-restraints excluded: chain C3 residue 34 ARG Chi-restraints excluded: chain C4 residue 44 CYS Chi-restraints excluded: chain C4 residue 55 SER Chi-restraints excluded: chain C5 residue 69 GLU Chi-restraints excluded: chain C6 residue 32 GLU Chi-restraints excluded: chain C6 residue 48 VAL Chi-restraints excluded: chain C7 residue 70 ARG Chi-restraints excluded: chain C7 residue 86 SER Chi-restraints excluded: chain C8 residue 4 MET Chi-restraints excluded: chain C8 residue 28 TRP Chi-restraints excluded: chain C8 residue 60 GLU Chi-restraints excluded: chain C9 residue 69 GLU Chi-restraints excluded: chain DA residue 36 VAL Chi-restraints excluded: chain DA residue 58 ASN Chi-restraints excluded: chain DB residue 86 SER Chi-restraints excluded: chain DC residue 2 LYS Chi-restraints excluded: chain DC residue 42 ILE Chi-restraints excluded: chain DC residue 60 GLU Chi-restraints excluded: chain DD residue 69 GLU Chi-restraints excluded: chain DE residue 36 VAL Chi-restraints excluded: chain DE residue 48 VAL Chi-restraints excluded: chain DF residue 7 ILE Chi-restraints excluded: chain DF residue 86 SER Chi-restraints excluded: chain DI residue 68 CYS Chi-restraints excluded: chain DJ residue 49 LEU Chi-restraints excluded: chain DJ residue 70 ARG Chi-restraints excluded: chain DJ residue 75 LEU Chi-restraints excluded: chain DJ residue 84 VAL Chi-restraints excluded: chain DL residue 28 THR Chi-restraints excluded: chain DL residue 54 THR Chi-restraints excluded: chain DM residue 12 ILE Chi-restraints excluded: chain DM residue 36 VAL Chi-restraints excluded: chain DM residue 86 SER Chi-restraints excluded: chain DN residue 7 ILE Chi-restraints excluded: chain DN residue 70 ARG Chi-restraints excluded: chain DN residue 84 VAL Chi-restraints excluded: chain DO residue 31 PRO Chi-restraints excluded: chain DP residue 69 GLU Chi-restraints excluded: chain DQ residue 35 LEU Chi-restraints excluded: chain DQ residue 48 VAL Chi-restraints excluded: chain DR residue 47 THR Chi-restraints excluded: chain DR residue 86 SER Chi-restraints excluded: chain DU residue 48 VAL Chi-restraints excluded: chain DV residue 70 ARG Chi-restraints excluded: chain DV residue 75 LEU Chi-restraints excluded: chain DW residue 44 CYS Chi-restraints excluded: chain DY residue 36 VAL Chi-restraints excluded: chain DY residue 41 VAL Chi-restraints excluded: chain DY residue 66 ASP Chi-restraints excluded: chain DY residue 75 LEU Chi-restraints excluded: chain DZ residue 47 THR Chi-restraints excluded: chain DZ residue 75 LEU Chi-restraints excluded: chain D1 residue 69 GLU Chi-restraints excluded: chain D1 residue 83 ARG Chi-restraints excluded: chain D2 residue 36 VAL Chi-restraints excluded: chain D2 residue 48 VAL Chi-restraints excluded: chain D2 residue 66 ASP Chi-restraints excluded: chain D3 residue 7 ILE Chi-restraints excluded: chain D4 residue 65 LYS Chi-restraints excluded: chain D6 residue 7 ILE Chi-restraints excluded: chain D6 residue 36 VAL Chi-restraints excluded: chain D6 residue 66 ASP Chi-restraints excluded: chain D6 residue 86 SER Chi-restraints excluded: chain D9 residue 69 GLU Chi-restraints excluded: chain EA residue 15 ARG Chi-restraints excluded: chain EB residue 47 THR Chi-restraints excluded: chain EB residue 58 ASN Chi-restraints excluded: chain EB residue 75 LEU Chi-restraints excluded: chain EB residue 86 SER Chi-restraints excluded: chain EC residue 2 LYS Chi-restraints excluded: chain EC residue 28 TRP Chi-restraints excluded: chain ED residue 54 THR Chi-restraints excluded: chain ED residue 62 ARG Chi-restraints excluded: chain EF residue 75 LEU Chi-restraints excluded: chain EG residue 28 TRP Chi-restraints excluded: chain EH residue 48 VAL Chi-restraints excluded: chain EH residue 53 GLU Chi-restraints excluded: chain EH residue 69 GLU Chi-restraints excluded: chain EJ residue 86 SER Chi-restraints excluded: chain EK residue 44 CYS Chi-restraints excluded: chain EK residue 60 GLU Chi-restraints excluded: chain EK residue 81 ASN Chi-restraints excluded: chain EL residue 69 GLU Chi-restraints excluded: chain EM residue 48 VAL Chi-restraints excluded: chain EN residue 75 LEU Chi-restraints excluded: chain EO residue 60 GLU Chi-restraints excluded: chain EO residue 65 LYS Chi-restraints excluded: chain EO residue 79 GLN Chi-restraints excluded: chain EP residue 15 ARG Chi-restraints excluded: chain EQ residue 7 ILE Chi-restraints excluded: chain EQ residue 66 ASP Chi-restraints excluded: chain EQ residue 75 LEU Chi-restraints excluded: chain ER residue 69 GLU Chi-restraints excluded: chain ET residue 48 VAL Chi-restraints excluded: chain EU residue 36 VAL Chi-restraints excluded: chain EU residue 48 VAL Chi-restraints excluded: chain EV residue 47 THR Chi-restraints excluded: chain EW residue 28 TRP Chi-restraints excluded: chain EY residue 48 VAL Chi-restraints excluded: chain EY residue 94 LYS Chi-restraints excluded: chain EZ residue 7 ILE Chi-restraints excluded: chain EZ residue 34 ARG Chi-restraints excluded: chain EZ residue 75 LEU Chi-restraints excluded: chain EZ residue 86 SER Chi-restraints excluded: chain E0 residue 28 TRP Chi-restraints excluded: chain E0 residue 65 LYS Chi-restraints excluded: chain E0 residue 81 ASN Chi-restraints excluded: chain E1 residue 49 LEU Chi-restraints excluded: chain E1 residue 54 THR Chi-restraints excluded: chain E2 residue 66 ASP Chi-restraints excluded: chain E3 residue 47 THR Chi-restraints excluded: chain E4 residue 4 MET Chi-restraints excluded: chain E4 residue 28 TRP Chi-restraints excluded: chain E5 residue 53 GLU Chi-restraints excluded: chain E5 residue 69 GLU Chi-restraints excluded: chain E6 residue 36 VAL Chi-restraints excluded: chain E6 residue 94 LYS Chi-restraints excluded: chain E7 residue 47 THR Chi-restraints excluded: chain E7 residue 86 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2100 random chunks: chunk 1059 optimal weight: 2.9990 chunk 591 optimal weight: 5.9990 chunk 1587 optimal weight: 10.0000 chunk 1298 optimal weight: 3.9990 chunk 526 optimal weight: 7.9990 chunk 1910 optimal weight: 6.9990 chunk 2063 optimal weight: 5.9990 chunk 1701 optimal weight: 4.9990 chunk 1894 optimal weight: 5.9990 chunk 651 optimal weight: 6.9990 chunk 1532 optimal weight: 0.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 79 HIS F 79 HIS I 79 GLN J 79 HIS K 39 GLN K 58 ASN ** M 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 79 GLN N 79 HIS O 39 GLN Y 36 GLN Y 79 GLN Z 79 HIS 2 79 GLN 3 79 HIS 3 90 ASN 5 90 ASN 7 90 ASN 9 90 ASN b 90 ASN e 79 GLN f 79 HIS i 21 HIS k 58 ASN l 58 ASN m 21 HIS m 79 GLN n 79 HIS q 36 GLN r 79 HIS v 79 HIS z 79 HIS AD 79 HIS AG 79 GLN AK 36 GLN AL 90 ASN AP 79 HIS AS 36 GLN AT 90 ASN AV 58 ASN AX 79 HIS AZ 58 ASN A0 79 GLN A1 90 ASN A2 39 GLN A3 58 ASN A4 79 GLN A8 21 HIS A8 79 GLN A9 90 ASN BC 36 GLN BD 79 HIS BH 79 HIS BL 79 HIS BM 39 GLN BO 21 HIS BO 36 GLN BP 58 ASN BR 58 ASN BS 79 GLN BT 79 HIS BX 79 HIS B0 79 GLN B8 36 GLN B9 39 GLN B9 79 HIS CA 58 ASN CD 79 HIS CG 79 GLN CH 79 HIS CL 79 HIS CL 90 ASN CO 36 GLN CO 79 GLN ** CS 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CS 79 GLN CT 90 ASN CW 79 GLN ** C0 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C4 36 GLN C5 90 ASN C7 58 ASN C9 79 HIS C9 90 ASN DD 79 HIS DE 58 ASN DK 21 HIS DL 79 HIS DN 58 ASN DO 79 GLN DP 90 ASN DT 79 HIS DW 21 HIS DW 36 GLN DZ 90 ASN D4 36 GLN D8 79 GLN D9 79 HIS EC 79 GLN ED 90 ASN EG 79 GLN EK 21 HIS EK 79 GLN EL 90 ASN EM 58 ASN EN 90 ASN ** EO 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** EO 36 GLN EP 79 HIS ES 79 GLN ET 79 HIS EW 79 GLN EX 79 HIS E0 36 GLN E2 58 ASN E5 79 HIS Total number of N/Q/H flips: 112 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8615 moved from start: 0.1921 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 156540 Z= 0.303 Angle : 0.638 8.413 212400 Z= 0.343 Chirality : 0.045 0.202 25500 Planarity : 0.006 0.415 27960 Dihedral : 6.266 177.608 22880 Min Nonbonded Distance : 2.095 Molprobity Statistics. All-atom Clashscore : 9.95 Ramachandran Plot: Outliers : 0.03 % Allowed : 0.94 % Favored : 99.03 % Rotamer: Outliers : 5.76 % Allowed : 20.97 % Favored : 73.27 % 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 (0.06), residues: 20940 helix: -0.32 (0.06), residues: 7080 sheet: 0.62 (0.07), residues: 5100 loop : -1.18 (0.06), residues: 8760 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.003 TRPEG 28 HIS 0.009 0.002 HISCB 79 PHE 0.018 0.002 PHEBP 40 TYR 0.019 0.002 TYRB0 67 ARG 0.018 0.001 ARGAV 83 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 41880 Ramachandran restraints generated. 20940 Oldfield, 0 Emsley, 20940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 41880 Ramachandran restraints generated. 20940 Oldfield, 0 Emsley, 20940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5061 residues out of total 15300 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 881 poor density : 4180 time to evaluate : 11.876 Fit side-chains revert: symmetry clash REVERT: A 4 MET cc_start: 0.8777 (OUTLIER) cc_final: 0.8221 (mmt) REVERT: A 60 GLU cc_start: 0.8320 (OUTLIER) cc_final: 0.8094 (mm-30) REVERT: C 69 GLU cc_start: 0.6806 (OUTLIER) cc_final: 0.6579 (tm-30) REVERT: D 66 ASP cc_start: 0.7845 (OUTLIER) cc_final: 0.7453 (m-30) REVERT: D 94 LYS cc_start: 0.7963 (OUTLIER) cc_final: 0.7447 (mttp) REVERT: G 94 LYS cc_start: 0.7794 (OUTLIER) cc_final: 0.7243 (mttp) REVERT: H 11 MET cc_start: 0.9054 (mtm) cc_final: 0.8845 (mtm) REVERT: I 60 GLU cc_start: 0.8348 (OUTLIER) cc_final: 0.8129 (mm-30) REVERT: I 81 ASN cc_start: 0.7486 (OUTLIER) cc_final: 0.7240 (p0) REVERT: J 73 ASP cc_start: 0.7338 (m-30) cc_final: 0.6928 (m-30) REVERT: K 66 ASP cc_start: 0.7840 (OUTLIER) cc_final: 0.7451 (m-30) REVERT: K 94 LYS cc_start: 0.7964 (OUTLIER) cc_final: 0.7433 (mttp) REVERT: L 73 ASP cc_start: 0.8277 (m-30) cc_final: 0.8068 (m-30) REVERT: N 62 ARG cc_start: 0.8650 (mtp-110) cc_final: 0.8412 (mtp-110) REVERT: N 69 GLU cc_start: 0.6849 (OUTLIER) cc_final: 0.6593 (tm-30) REVERT: P 25 ASP cc_start: 0.8532 (t70) cc_final: 0.8250 (t70) REVERT: P 69 GLU cc_start: 0.7073 (pt0) cc_final: 0.6828 (pt0) REVERT: Q 4 MET cc_start: 0.8801 (mmt) cc_final: 0.8572 (mtp) REVERT: R 69 GLU cc_start: 0.6804 (OUTLIER) cc_final: 0.6491 (tm-30) REVERT: S 66 ASP cc_start: 0.7932 (OUTLIER) cc_final: 0.7623 (m-30) REVERT: S 94 LYS cc_start: 0.7976 (OUTLIER) cc_final: 0.7483 (mttp) REVERT: T 70 ARG cc_start: 0.7248 (mpp80) cc_final: 0.6953 (mtm-85) REVERT: U 4 MET cc_start: 0.8819 (OUTLIER) cc_final: 0.8601 (mtp) REVERT: V 62 ARG cc_start: 0.8781 (mtp-110) cc_final: 0.8494 (mtp-110) REVERT: V 69 GLU cc_start: 0.6915 (OUTLIER) cc_final: 0.6573 (tm-30) REVERT: V 94 LYS cc_start: 0.7835 (OUTLIER) cc_final: 0.7384 (mptt) REVERT: W 58 ASN cc_start: 0.8609 (OUTLIER) cc_final: 0.8322 (m-40) REVERT: W 62 ARG cc_start: 0.7438 (OUTLIER) cc_final: 0.6851 (mmp-170) REVERT: W 66 ASP cc_start: 0.7894 (OUTLIER) cc_final: 0.7592 (m-30) REVERT: W 69 GLU cc_start: 0.6603 (OUTLIER) cc_final: 0.6304 (tm-30) REVERT: W 94 LYS cc_start: 0.8044 (OUTLIER) cc_final: 0.7583 (mttp) REVERT: X 69 GLU cc_start: 0.6888 (pt0) cc_final: 0.6675 (pt0) REVERT: Y 4 MET cc_start: 0.8731 (mmt) cc_final: 0.8484 (mtp) REVERT: Z 53 GLU cc_start: 0.7939 (OUTLIER) cc_final: 0.7713 (pp20) REVERT: Z 69 GLU cc_start: 0.6907 (OUTLIER) cc_final: 0.6598 (tm-30) REVERT: 0 94 LYS cc_start: 0.8154 (OUTLIER) cc_final: 0.7593 (mttp) REVERT: 2 4 MET cc_start: 0.8776 (mmt) cc_final: 0.8352 (mtp) REVERT: 3 53 GLU cc_start: 0.7853 (OUTLIER) cc_final: 0.7485 (pp20) REVERT: 5 22 GLU cc_start: 0.8524 (OUTLIER) cc_final: 0.7714 (tm-30) REVERT: 5 28 THR cc_start: 0.8805 (m) cc_final: 0.8573 (p) REVERT: 6 4 MET cc_start: 0.8741 (mmt) cc_final: 0.8446 (mtp) REVERT: 7 53 GLU cc_start: 0.7829 (OUTLIER) cc_final: 0.7419 (pp20) REVERT: 7 62 ARG cc_start: 0.8736 (mtp-110) cc_final: 0.8307 (mtp85) REVERT: 8 62 ARG cc_start: 0.7772 (mtp85) cc_final: 0.7468 (mtt90) REVERT: 9 15 ARG cc_start: 0.7800 (mtt180) cc_final: 0.7556 (mtt-85) REVERT: a 4 MET cc_start: 0.8707 (mmt) cc_final: 0.8385 (mtp) REVERT: b 53 GLU cc_start: 0.7840 (OUTLIER) cc_final: 0.7379 (pp20) REVERT: b 69 GLU cc_start: 0.6960 (OUTLIER) cc_final: 0.6674 (tm-30) REVERT: c 62 ARG cc_start: 0.7726 (mtt90) cc_final: 0.7445 (mtt90) REVERT: e 4 MET cc_start: 0.8740 (OUTLIER) cc_final: 0.8230 (mmt) REVERT: e 28 TRP cc_start: 0.8884 (OUTLIER) cc_final: 0.8257 (p90) REVERT: g 66 ASP cc_start: 0.7671 (OUTLIER) cc_final: 0.7312 (m-30) REVERT: i 4 MET cc_start: 0.8885 (OUTLIER) cc_final: 0.8637 (mtp) REVERT: i 60 GLU cc_start: 0.8173 (OUTLIER) cc_final: 0.7882 (mt-10) REVERT: i 79 GLN cc_start: 0.7400 (mp10) cc_final: 0.7077 (mm110) REVERT: j 69 GLU cc_start: 0.6869 (OUTLIER) cc_final: 0.6525 (tm-30) REVERT: j 83 ARG cc_start: 0.8122 (OUTLIER) cc_final: 0.7798 (ttm-80) REVERT: j 89 GLU cc_start: 0.8107 (mm-30) cc_final: 0.7834 (mm-30) REVERT: k 66 ASP cc_start: 0.7940 (OUTLIER) cc_final: 0.7574 (m-30) REVERT: l 25 ASP cc_start: 0.8524 (t70) cc_final: 0.8264 (t70) REVERT: l 69 GLU cc_start: 0.7127 (pt0) cc_final: 0.6803 (pt0) REVERT: m 4 MET cc_start: 0.8869 (OUTLIER) cc_final: 0.7775 (mtt) REVERT: n 69 GLU cc_start: 0.6903 (OUTLIER) cc_final: 0.6637 (tm-30) REVERT: o 94 LYS cc_start: 0.7784 (OUTLIER) cc_final: 0.7251 (mttp) REVERT: p 62 ARG cc_start: 0.7676 (mtt90) cc_final: 0.7297 (mmp-170) REVERT: q 4 MET cc_start: 0.8715 (mmt) cc_final: 0.8476 (mtp) REVERT: r 53 GLU cc_start: 0.7875 (OUTLIER) cc_final: 0.7610 (pp20) REVERT: r 94 LYS cc_start: 0.7883 (OUTLIER) cc_final: 0.7360 (mptt) REVERT: s 94 LYS cc_start: 0.8078 (OUTLIER) cc_final: 0.7537 (mttp) REVERT: t 34 ARG cc_start: 0.8173 (OUTLIER) cc_final: 0.7446 (ptt90) REVERT: u 60 GLU cc_start: 0.8236 (OUTLIER) cc_final: 0.7941 (mt-10) REVERT: v 53 GLU cc_start: 0.7974 (OUTLIER) cc_final: 0.7759 (pp20) REVERT: v 83 ARG cc_start: 0.7971 (ttt90) cc_final: 0.7722 (ttt-90) REVERT: w 66 ASP cc_start: 0.7859 (OUTLIER) cc_final: 0.7553 (m-30) REVERT: y 4 MET cc_start: 0.8740 (mmt) cc_final: 0.8508 (mtp) REVERT: z 53 GLU cc_start: 0.7903 (OUTLIER) cc_final: 0.7612 (pp20) REVERT: z 69 GLU cc_start: 0.6832 (OUTLIER) cc_final: 0.6539 (tm-30) REVERT: AA 35 LEU cc_start: 0.8746 (tp) cc_final: 0.8523 (tm) REVERT: AA 66 ASP cc_start: 0.7846 (OUTLIER) cc_final: 0.7574 (m-30) REVERT: AA 94 LYS cc_start: 0.8125 (OUTLIER) cc_final: 0.7586 (mttp) REVERT: AC 4 MET cc_start: 0.8883 (OUTLIER) cc_final: 0.7735 (mtt) REVERT: AC 60 GLU cc_start: 0.8044 (OUTLIER) cc_final: 0.7773 (mt-10) REVERT: AE 94 LYS cc_start: 0.7819 (OUTLIER) cc_final: 0.7240 (mttp) REVERT: AF 62 ARG cc_start: 0.7688 (mtt90) cc_final: 0.7299 (mmp-170) REVERT: AG 60 GLU cc_start: 0.8303 (OUTLIER) cc_final: 0.8054 (mm-30) REVERT: AH 69 GLU cc_start: 0.6804 (OUTLIER) cc_final: 0.6480 (tm-30) REVERT: AI 66 ASP cc_start: 0.7846 (OUTLIER) cc_final: 0.7441 (m-30) REVERT: AJ 70 ARG cc_start: 0.7071 (mtm110) cc_final: 0.6869 (mtm110) REVERT: AK 79 GLN cc_start: 0.7300 (mp10) cc_final: 0.7001 (mm110) REVERT: AM 7 ILE cc_start: 0.8230 (pp) cc_final: 0.8020 (pp) REVERT: AM 66 ASP cc_start: 0.7640 (OUTLIER) cc_final: 0.7248 (m-30) REVERT: AN 69 GLU cc_start: 0.7029 (pt0) cc_final: 0.6753 (pt0) REVERT: AN 75 LEU cc_start: 0.9003 (OUTLIER) cc_final: 0.8694 (tp) REVERT: AP 69 GLU cc_start: 0.6889 (OUTLIER) cc_final: 0.6620 (tm-30) REVERT: AR 32 GLU cc_start: 0.6933 (mp0) cc_final: 0.6660 (mm-30) REVERT: AR 70 ARG cc_start: 0.7230 (mtp-110) cc_final: 0.6864 (mtm110) REVERT: AS 60 GLU cc_start: 0.8139 (mm-30) cc_final: 0.7893 (mt-10) REVERT: AT 53 GLU cc_start: 0.7904 (OUTLIER) cc_final: 0.7654 (pp20) REVERT: AT 94 LYS cc_start: 0.7991 (OUTLIER) cc_final: 0.7726 (mptt) REVERT: AU 62 ARG cc_start: 0.7946 (OUTLIER) cc_final: 0.7522 (mmp-170) REVERT: AV 25 ASP cc_start: 0.8457 (t70) cc_final: 0.8255 (t70) REVERT: AV 69 GLU cc_start: 0.6990 (pt0) cc_final: 0.6709 (pt0) REVERT: AW 4 MET cc_start: 0.8851 (OUTLIER) cc_final: 0.7736 (mtt) REVERT: AX 69 GLU cc_start: 0.6852 (OUTLIER) cc_final: 0.6529 (tm-30) REVERT: AY 66 ASP cc_start: 0.7862 (m-30) cc_final: 0.7642 (m-30) REVERT: AY 94 LYS cc_start: 0.7767 (OUTLIER) cc_final: 0.7264 (mttp) REVERT: A0 4 MET cc_start: 0.8767 (mmt) cc_final: 0.8416 (mtp) REVERT: A0 79 GLN cc_start: 0.7583 (mm-40) cc_final: 0.7245 (mt0) REVERT: A1 53 GLU cc_start: 0.7802 (OUTLIER) cc_final: 0.7383 (pp20) REVERT: A3 83 ARG cc_start: 0.7739 (ttp80) cc_final: 0.7524 (ttp80) REVERT: A4 4 MET cc_start: 0.8744 (mmt) cc_final: 0.8408 (mtp) REVERT: A4 60 GLU cc_start: 0.8165 (OUTLIER) cc_final: 0.7907 (mt-10) REVERT: A5 53 GLU cc_start: 0.7873 (OUTLIER) cc_final: 0.7522 (pp20) REVERT: A5 62 ARG cc_start: 0.8767 (mtp-110) cc_final: 0.8558 (mtp-110) REVERT: A5 69 GLU cc_start: 0.6910 (OUTLIER) cc_final: 0.6680 (tm-30) REVERT: A8 60 GLU cc_start: 0.8133 (OUTLIER) cc_final: 0.7893 (mt-10) REVERT: A9 53 GLU cc_start: 0.7827 (OUTLIER) cc_final: 0.7434 (pp20) REVERT: A9 69 GLU cc_start: 0.7020 (OUTLIER) cc_final: 0.6647 (tm-30) REVERT: BC 30 LYS cc_start: 0.8010 (OUTLIER) cc_final: 0.7675 (pttt) REVERT: BC 60 GLU cc_start: 0.8158 (OUTLIER) cc_final: 0.7888 (mt-10) REVERT: BE 62 ARG cc_start: 0.7665 (mtt90) cc_final: 0.7263 (mtt90) REVERT: BE 66 ASP cc_start: 0.7845 (OUTLIER) cc_final: 0.7489 (m-30) REVERT: BF 25 ASP cc_start: 0.8540 (t70) cc_final: 0.8302 (t70) REVERT: BF 69 GLU cc_start: 0.7023 (pt0) cc_final: 0.6736 (pt0) REVERT: BG 4 MET cc_start: 0.8795 (OUTLIER) cc_final: 0.7880 (mmt) REVERT: BG 30 LYS cc_start: 0.8038 (OUTLIER) cc_final: 0.7698 (ptmt) REVERT: BH 39 GLN cc_start: 0.8640 (OUTLIER) cc_final: 0.7937 (tm-30) REVERT: BI 35 LEU cc_start: 0.8974 (OUTLIER) cc_final: 0.8718 (tm) REVERT: BJ 62 ARG cc_start: 0.7690 (mtt90) cc_final: 0.7295 (mmp-170) REVERT: BK 60 GLU cc_start: 0.8267 (OUTLIER) cc_final: 0.8054 (mm-30) REVERT: BL 69 GLU cc_start: 0.6829 (OUTLIER) cc_final: 0.6547 (tm-30) REVERT: BM 94 LYS cc_start: 0.7868 (OUTLIER) cc_final: 0.7409 (mttp) REVERT: BO 4 MET cc_start: 0.8858 (OUTLIER) cc_final: 0.8540 (mtp) REVERT: BO 60 GLU cc_start: 0.8156 (OUTLIER) cc_final: 0.7912 (mt-10) REVERT: BO 79 GLN cc_start: 0.7382 (mp10) cc_final: 0.7066 (mm110) REVERT: BP 53 GLU cc_start: 0.7995 (OUTLIER) cc_final: 0.7766 (pp20) REVERT: BP 69 GLU cc_start: 0.6705 (OUTLIER) cc_final: 0.6461 (tm-30) REVERT: BQ 66 ASP cc_start: 0.7817 (OUTLIER) cc_final: 0.7456 (m-30) REVERT: BR 25 ASP cc_start: 0.8567 (t70) cc_final: 0.8262 (t70) REVERT: BR 69 GLU cc_start: 0.7048 (pt0) cc_final: 0.6775 (pt0) REVERT: BV 62 ARG cc_start: 0.7676 (mtt90) cc_final: 0.7260 (mmp-170) REVERT: BW 60 GLU cc_start: 0.8333 (OUTLIER) cc_final: 0.8123 (mm-30) REVERT: BX 53 GLU cc_start: 0.7781 (OUTLIER) cc_final: 0.7555 (pp20) REVERT: BX 69 GLU cc_start: 0.6786 (OUTLIER) cc_final: 0.6549 (tm-30) REVERT: BY 66 ASP cc_start: 0.7859 (OUTLIER) cc_final: 0.7455 (m-30) REVERT: BY 94 LYS cc_start: 0.7958 (OUTLIER) cc_final: 0.7485 (mttp) REVERT: B0 4 MET cc_start: 0.8789 (OUTLIER) cc_final: 0.7907 (mtt) REVERT: B0 65 LYS cc_start: 0.7767 (mmtp) cc_final: 0.7531 (mptp) REVERT: B1 69 GLU cc_start: 0.6910 (OUTLIER) cc_final: 0.6591 (tm-30) REVERT: B3 62 ARG cc_start: 0.7663 (mtt90) cc_final: 0.7281 (mmp-170) REVERT: B4 60 GLU cc_start: 0.8331 (OUTLIER) cc_final: 0.8117 (mm-30) REVERT: B4 81 ASN cc_start: 0.7474 (OUTLIER) cc_final: 0.7242 (p0) REVERT: B5 69 GLU cc_start: 0.6781 (OUTLIER) cc_final: 0.6488 (tm-30) REVERT: B6 66 ASP cc_start: 0.7864 (OUTLIER) cc_final: 0.7450 (m-30) REVERT: B8 60 GLU cc_start: 0.8170 (mm-30) cc_final: 0.7897 (mt-10) REVERT: B8 79 GLN cc_start: 0.7371 (mp10) cc_final: 0.7063 (mm110) REVERT: B9 53 GLU cc_start: 0.7958 (OUTLIER) cc_final: 0.7661 (pp20) REVERT: B9 69 GLU cc_start: 0.6872 (OUTLIER) cc_final: 0.6664 (tm-30) REVERT: CA 62 ARG cc_start: 0.7962 (OUTLIER) cc_final: 0.7531 (mmp-170) REVERT: CA 66 ASP cc_start: 0.7812 (OUTLIER) cc_final: 0.7450 (m-30) REVERT: CB 69 GLU cc_start: 0.7074 (pt0) cc_final: 0.6799 (pt0) REVERT: CC 4 MET cc_start: 0.8763 (mmt) cc_final: 0.8506 (mtp) REVERT: CD 53 GLU cc_start: 0.7924 (OUTLIER) cc_final: 0.7692 (pp20) REVERT: CD 69 GLU cc_start: 0.6816 (OUTLIER) cc_final: 0.6512 (tm-30) REVERT: CE 66 ASP cc_start: 0.7875 (OUTLIER) cc_final: 0.7580 (m-30) REVERT: CE 94 LYS cc_start: 0.8089 (OUTLIER) cc_final: 0.7551 (mttp) REVERT: CH 62 ARG cc_start: 0.8811 (mtp-110) cc_final: 0.8457 (mtp-110) REVERT: CH 69 GLU cc_start: 0.6850 (OUTLIER) cc_final: 0.6537 (tm-30) REVERT: CI 66 ASP cc_start: 0.8010 (OUTLIER) cc_final: 0.7716 (m-30) REVERT: CJ 70 ARG cc_start: 0.7330 (mpp80) cc_final: 0.7085 (mtm-85) REVERT: CL 53 GLU cc_start: 0.7934 (OUTLIER) cc_final: 0.7685 (pp20) REVERT: CL 69 GLU cc_start: 0.6865 (OUTLIER) cc_final: 0.6585 (tm-30) REVERT: CM 58 ASN cc_start: 0.8717 (OUTLIER) cc_final: 0.8463 (m-40) REVERT: CM 66 ASP cc_start: 0.7911 (OUTLIER) cc_final: 0.7627 (m-30) REVERT: CO 4 MET cc_start: 0.8732 (mmt) cc_final: 0.8383 (mtp) REVERT: CP 53 GLU cc_start: 0.7822 (OUTLIER) cc_final: 0.7498 (pp20) REVERT: CP 69 GLU cc_start: 0.6910 (OUTLIER) cc_final: 0.6699 (tm-30) REVERT: CR 28 THR cc_start: 0.8882 (m) cc_final: 0.8676 (p) REVERT: CS 4 MET cc_start: 0.8751 (mmt) cc_final: 0.8341 (mtp) REVERT: CT 53 GLU cc_start: 0.7846 (OUTLIER) cc_final: 0.7440 (pp20) REVERT: CT 69 GLU cc_start: 0.6981 (OUTLIER) cc_final: 0.6649 (tm-30) REVERT: CT 83 ARG cc_start: 0.8055 (ttm-80) cc_final: 0.7641 (ttm-80) REVERT: CT 87 GLU cc_start: 0.7552 (mm-30) cc_final: 0.7348 (mm-30) REVERT: CU 62 ARG cc_start: 0.7915 (OUTLIER) cc_final: 0.7443 (mmp-170) REVERT: CV 28 THR cc_start: 0.8866 (m) cc_final: 0.8625 (p) REVERT: CW 4 MET cc_start: 0.8718 (mmt) cc_final: 0.8392 (mtp) REVERT: CX 53 GLU cc_start: 0.7837 (OUTLIER) cc_final: 0.7458 (pp20) REVERT: CX 69 GLU cc_start: 0.6953 (OUTLIER) cc_final: 0.6629 (tm-30) REVERT: CY 58 ASN cc_start: 0.8625 (OUTLIER) cc_final: 0.8409 (t0) REVERT: CY 62 ARG cc_start: 0.7637 (mtp85) cc_final: 0.7383 (mmp-170) REVERT: CZ 25 ASP cc_start: 0.8604 (t70) cc_final: 0.8290 (t70) REVERT: CZ 89 GLU cc_start: 0.7803 (mm-30) cc_final: 0.7532 (mm-30) REVERT: C0 60 GLU cc_start: 0.8375 (OUTLIER) cc_final: 0.8167 (mm-30) REVERT: C0 81 ASN cc_start: 0.7508 (p0) cc_final: 0.7297 (p0) REVERT: C1 69 GLU cc_start: 0.6813 (OUTLIER) cc_final: 0.6456 (tm-30) REVERT: C2 66 ASP cc_start: 0.7792 (OUTLIER) cc_final: 0.7367 (m-30) REVERT: C2 94 LYS cc_start: 0.7948 (OUTLIER) cc_final: 0.7443 (mttp) REVERT: C4 79 GLN cc_start: 0.7541 (mp10) cc_final: 0.7213 (mm110) REVERT: C5 69 GLU cc_start: 0.6897 (OUTLIER) cc_final: 0.6543 (tm-30) REVERT: C6 7 ILE cc_start: 0.8151 (OUTLIER) cc_final: 0.7941 (pp) REVERT: C6 66 ASP cc_start: 0.7719 (OUTLIER) cc_final: 0.7406 (m-30) REVERT: C7 25 ASP cc_start: 0.8519 (t70) cc_final: 0.8244 (t70) REVERT: C7 69 GLU cc_start: 0.7137 (pt0) cc_final: 0.6799 (pt0) REVERT: C8 4 MET cc_start: 0.8782 (OUTLIER) cc_final: 0.8451 (mtp) REVERT: C9 69 GLU cc_start: 0.6848 (OUTLIER) cc_final: 0.6454 (tm-30) REVERT: DB 62 ARG cc_start: 0.7704 (mtt90) cc_final: 0.7364 (mmp-170) REVERT: DC 4 MET cc_start: 0.8815 (mmt) cc_final: 0.8551 (mtp) REVERT: DD 53 GLU cc_start: 0.7944 (OUTLIER) cc_final: 0.7695 (pp20) REVERT: DD 62 ARG cc_start: 0.8716 (mtp-110) cc_final: 0.8505 (mtp-110) REVERT: DD 69 GLU cc_start: 0.6869 (OUTLIER) cc_final: 0.6565 (tm-30) REVERT: DE 62 ARG cc_start: 0.7826 (mtm-85) cc_final: 0.7608 (mmp-170) REVERT: DG 4 MET cc_start: 0.8831 (mmt) cc_final: 0.8575 (mtp) REVERT: DI 58 ASN cc_start: 0.8527 (OUTLIER) cc_final: 0.8288 (m110) REVERT: DI 66 ASP cc_start: 0.7964 (OUTLIER) cc_final: 0.7688 (m-30) REVERT: DJ 70 ARG cc_start: 0.7275 (mpp80) cc_final: 0.7033 (mtm-85) REVERT: DL 69 GLU cc_start: 0.6834 (OUTLIER) cc_final: 0.6575 (tm-30) REVERT: DM 35 LEU cc_start: 0.8760 (tp) cc_final: 0.8543 (tm) REVERT: DM 66 ASP cc_start: 0.7931 (OUTLIER) cc_final: 0.7624 (m-30) REVERT: DM 94 LYS cc_start: 0.8055 (OUTLIER) cc_final: 0.7576 (mttp) REVERT: DN 70 ARG cc_start: 0.7360 (mpp80) cc_final: 0.7079 (mtm-85) REVERT: DN 90 ASN cc_start: 0.8119 (m-40) cc_final: 0.7893 (m110) REVERT: DP 69 GLU cc_start: 0.6919 (OUTLIER) cc_final: 0.6623 (tm-30) REVERT: DR 62 ARG cc_start: 0.7627 (mtt90) cc_final: 0.7235 (mmp-170) REVERT: DS 60 GLU cc_start: 0.8327 (OUTLIER) cc_final: 0.8120 (mm-30) REVERT: DS 65 LYS cc_start: 0.7883 (OUTLIER) cc_final: 0.7657 (mptp) REVERT: DU 66 ASP cc_start: 0.7832 (m-30) cc_final: 0.7617 (m-30) REVERT: DU 94 LYS cc_start: 0.8057 (OUTLIER) cc_final: 0.7596 (mttp) REVERT: DV 70 ARG cc_start: 0.7114 (OUTLIER) cc_final: 0.6833 (mtp-110) REVERT: DW 60 GLU cc_start: 0.8117 (OUTLIER) cc_final: 0.7861 (mt-10) REVERT: DW 79 GLN cc_start: 0.7379 (mp10) cc_final: 0.7068 (mm110) REVERT: DX 53 GLU cc_start: 0.7901 (OUTLIER) cc_final: 0.7667 (pp20) REVERT: DY 66 ASP cc_start: 0.7875 (OUTLIER) cc_final: 0.7518 (m-30) REVERT: DZ 25 ASP cc_start: 0.8531 (t70) cc_final: 0.8221 (t70) REVERT: DZ 69 GLU cc_start: 0.6968 (pt0) cc_final: 0.6697 (pt0) REVERT: D0 65 LYS cc_start: 0.7923 (OUTLIER) cc_final: 0.7685 (mptp) REVERT: D1 69 GLU cc_start: 0.6838 (OUTLIER) cc_final: 0.6481 (tm-30) REVERT: D2 66 ASP cc_start: 0.7546 (OUTLIER) cc_final: 0.7162 (m-30) REVERT: D2 94 LYS cc_start: 0.7944 (OUTLIER) cc_final: 0.7469 (mttp) REVERT: D4 60 GLU cc_start: 0.8185 (OUTLIER) cc_final: 0.7945 (mt-10) REVERT: D4 79 GLN cc_start: 0.7395 (mp10) cc_final: 0.7091 (mm110) REVERT: D5 94 LYS cc_start: 0.7871 (OUTLIER) cc_final: 0.7546 (mptt) REVERT: D6 62 ARG cc_start: 0.8026 (mtm-85) cc_final: 0.7392 (mmp-170) REVERT: D6 66 ASP cc_start: 0.7872 (OUTLIER) cc_final: 0.7517 (m-30) REVERT: D7 15 ARG cc_start: 0.8280 (mtt-85) cc_final: 0.8071 (mtt-85) REVERT: D7 58 ASN cc_start: 0.8916 (OUTLIER) cc_final: 0.8572 (m110) REVERT: D7 83 ARG cc_start: 0.7829 (ttp-170) cc_final: 0.7585 (ttp80) REVERT: D8 4 MET cc_start: 0.8877 (OUTLIER) cc_final: 0.7868 (mtt) REVERT: D9 69 GLU cc_start: 0.6820 (OUTLIER) cc_final: 0.6573 (tm-30) REVERT: EB 62 ARG cc_start: 0.7676 (mtt90) cc_final: 0.7274 (mmp-170) REVERT: ED 53 GLU cc_start: 0.7816 (OUTLIER) cc_final: 0.7489 (pp20) REVERT: ED 62 ARG cc_start: 0.8772 (mtp-110) cc_final: 0.8549 (mtp-110) REVERT: EG 4 MET cc_start: 0.8677 (mmt) cc_final: 0.8251 (mtp) REVERT: EH 53 GLU cc_start: 0.7807 (OUTLIER) cc_final: 0.7385 (pp20) REVERT: EH 69 GLU cc_start: 0.6977 (OUTLIER) cc_final: 0.6622 (tm-30) REVERT: EH 94 LYS cc_start: 0.7909 (OUTLIER) cc_final: 0.7175 (mptt) REVERT: EI 58 ASN cc_start: 0.8605 (OUTLIER) cc_final: 0.8403 (t0) REVERT: EJ 22 GLU cc_start: 0.8540 (OUTLIER) cc_final: 0.7718 (tm-30) REVERT: EJ 28 THR cc_start: 0.8883 (m) cc_final: 0.8663 (p) REVERT: EL 53 GLU cc_start: 0.7797 (OUTLIER) cc_final: 0.7424 (pp20) REVERT: EL 62 ARG cc_start: 0.8667 (mtp-110) cc_final: 0.8254 (mtp85) REVERT: EL 69 GLU cc_start: 0.6947 (OUTLIER) cc_final: 0.6627 (tm-30) REVERT: EL 94 LYS cc_start: 0.7970 (OUTLIER) cc_final: 0.7189 (mptt) REVERT: EM 62 ARG cc_start: 0.7459 (mtm180) cc_final: 0.7253 (mtt90) REVERT: EO 60 GLU cc_start: 0.8129 (OUTLIER) cc_final: 0.7855 (mt-10) REVERT: EO 79 GLN cc_start: 0.7420 (mp10) cc_final: 0.7104 (mm110) REVERT: EP 53 GLU cc_start: 0.7885 (OUTLIER) cc_final: 0.7658 (pp20) REVERT: EP 62 ARG cc_start: 0.8647 (mtp-110) cc_final: 0.8438 (mtp-110) REVERT: EQ 7 ILE cc_start: 0.8191 (pp) cc_final: 0.7977 (pp) REVERT: EQ 66 ASP cc_start: 0.7839 (OUTLIER) cc_final: 0.7477 (m-30) REVERT: ER 69 GLU cc_start: 0.7081 (pt0) cc_final: 0.6830 (pt0) REVERT: EU 35 LEU cc_start: 0.8965 (OUTLIER) cc_final: 0.8747 (tm) REVERT: EU 94 LYS cc_start: 0.7791 (OUTLIER) cc_final: 0.7218 (mttp) REVERT: EV 62 ARG cc_start: 0.7659 (mtt90) cc_final: 0.7271 (mmp-170) REVERT: EW 4 MET cc_start: 0.8820 (OUTLIER) cc_final: 0.8309 (mmt) REVERT: EX 90 ASN cc_start: 0.7925 (m110) cc_final: 0.7705 (m-40) REVERT: EY 32 GLU cc_start: 0.7923 (tp30) cc_final: 0.7717 (tp30) REVERT: EY 94 LYS cc_start: 0.8015 (OUTLIER) cc_final: 0.7478 (mttp) REVERT: E0 79 GLN cc_start: 0.7397 (mp10) cc_final: 0.7104 (mm110) REVERT: E1 53 GLU cc_start: 0.7939 (OUTLIER) cc_final: 0.7685 (pp20) REVERT: E1 62 ARG cc_start: 0.8726 (mtp-110) cc_final: 0.8458 (mtp-110) REVERT: E2 7 ILE cc_start: 0.8225 (OUTLIER) cc_final: 0.8010 (pp) REVERT: E2 66 ASP cc_start: 0.7830 (OUTLIER) cc_final: 0.7508 (m-30) REVERT: E4 4 MET cc_start: 0.8764 (OUTLIER) cc_final: 0.8414 (mtp) REVERT: E5 69 GLU cc_start: 0.6962 (OUTLIER) cc_final: 0.6645 (tm-30) REVERT: E6 94 LYS cc_start: 0.7807 (OUTLIER) cc_final: 0.7239 (mttp) REVERT: E7 62 ARG cc_start: 0.7708 (mtt90) cc_final: 0.7308 (mmp-170) outliers start: 881 outliers final: 302 residues processed: 4542 average time/residue: 2.4261 time to fit residues: 15026.5734 Evaluate side-chains 4470 residues out of total 15300 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 480 poor density : 3990 time to evaluate : 11.483 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 MET Chi-restraints excluded: chain A residue 30 LYS Chi-restraints excluded: chain A residue 44 CYS Chi-restraints excluded: chain A residue 60 GLU Chi-restraints excluded: chain C residue 69 GLU Chi-restraints excluded: chain D residue 48 VAL Chi-restraints excluded: chain D residue 58 ASN Chi-restraints excluded: chain D residue 66 ASP Chi-restraints excluded: chain D residue 94 LYS Chi-restraints excluded: chain E residue 7 ILE Chi-restraints excluded: chain E residue 34 ARG Chi-restraints excluded: chain E residue 86 SER Chi-restraints excluded: chain B residue 4 MET Chi-restraints excluded: chain B residue 44 CYS Chi-restraints excluded: chain G residue 58 ASN Chi-restraints excluded: chain G residue 94 LYS Chi-restraints excluded: chain H residue 47 THR Chi-restraints excluded: chain I residue 44 CYS Chi-restraints excluded: chain I residue 60 GLU Chi-restraints excluded: chain I residue 81 ASN Chi-restraints excluded: chain K residue 48 VAL Chi-restraints excluded: chain K residue 66 ASP Chi-restraints excluded: chain K residue 94 LYS Chi-restraints excluded: chain L residue 7 ILE Chi-restraints excluded: chain L residue 34 ARG Chi-restraints excluded: chain L residue 86 SER Chi-restraints excluded: chain M residue 44 CYS Chi-restraints excluded: chain N residue 69 GLU Chi-restraints excluded: chain O residue 32 GLU Chi-restraints excluded: chain O residue 48 VAL Chi-restraints excluded: chain P residue 47 THR Chi-restraints excluded: chain Q residue 28 TRP Chi-restraints excluded: chain Q residue 30 LYS Chi-restraints excluded: chain Q residue 65 LYS Chi-restraints excluded: chain R residue 69 GLU Chi-restraints excluded: chain S residue 66 ASP Chi-restraints excluded: chain S residue 94 LYS Chi-restraints excluded: chain T residue 75 LEU Chi-restraints excluded: chain U residue 4 MET Chi-restraints excluded: chain U residue 44 CYS Chi-restraints excluded: chain V residue 12 ILE Chi-restraints excluded: chain V residue 69 GLU Chi-restraints excluded: chain V residue 94 LYS Chi-restraints excluded: chain W residue 36 VAL Chi-restraints excluded: chain W residue 58 ASN Chi-restraints excluded: chain W residue 62 ARG Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 69 GLU Chi-restraints excluded: chain W residue 94 LYS Chi-restraints excluded: chain X residue 86 SER Chi-restraints excluded: chain Y residue 44 CYS Chi-restraints excluded: chain Z residue 53 GLU Chi-restraints excluded: chain Z residue 69 GLU Chi-restraints excluded: chain 0 residue 32 GLU Chi-restraints excluded: chain 0 residue 36 VAL Chi-restraints excluded: chain 0 residue 48 VAL Chi-restraints excluded: chain 0 residue 94 LYS Chi-restraints excluded: chain 1 residue 75 LEU Chi-restraints excluded: chain 2 residue 28 TRP Chi-restraints excluded: chain 2 residue 44 CYS Chi-restraints excluded: chain 2 residue 60 GLU Chi-restraints excluded: chain 3 residue 53 GLU Chi-restraints excluded: chain 4 residue 7 ILE Chi-restraints excluded: chain 4 residue 48 VAL Chi-restraints excluded: chain 5 residue 22 GLU Chi-restraints excluded: chain 5 residue 34 ARG Chi-restraints excluded: chain 6 residue 28 TRP Chi-restraints excluded: chain 6 residue 60 GLU Chi-restraints excluded: chain 7 residue 53 GLU Chi-restraints excluded: chain 7 residue 69 GLU Chi-restraints excluded: chain 8 residue 36 VAL Chi-restraints excluded: chain 8 residue 48 VAL Chi-restraints excluded: chain 9 residue 75 LEU Chi-restraints excluded: chain 9 residue 86 SER Chi-restraints excluded: chain a residue 28 TRP Chi-restraints excluded: chain a residue 44 CYS Chi-restraints excluded: chain a residue 55 SER Chi-restraints excluded: chain a residue 60 GLU Chi-restraints excluded: chain b residue 53 GLU Chi-restraints excluded: chain b residue 69 GLU Chi-restraints excluded: chain c residue 7 ILE Chi-restraints excluded: chain c residue 48 VAL Chi-restraints excluded: chain d residue 75 LEU Chi-restraints excluded: chain d residue 86 SER Chi-restraints excluded: chain e residue 4 MET Chi-restraints excluded: chain e residue 28 TRP Chi-restraints excluded: chain g residue 48 VAL Chi-restraints excluded: chain g residue 58 ASN Chi-restraints excluded: chain g residue 66 ASP Chi-restraints excluded: chain h residue 7 ILE Chi-restraints excluded: chain h residue 34 ARG Chi-restraints excluded: chain h residue 86 SER Chi-restraints excluded: chain i residue 4 MET Chi-restraints excluded: chain i residue 60 GLU Chi-restraints excluded: chain j residue 69 GLU Chi-restraints excluded: chain j residue 83 ARG Chi-restraints excluded: chain k residue 36 VAL Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain l residue 86 SER Chi-restraints excluded: chain m residue 4 MET Chi-restraints excluded: chain n residue 69 GLU Chi-restraints excluded: chain o residue 58 ASN Chi-restraints excluded: chain o residue 94 LYS Chi-restraints excluded: chain p residue 7 ILE Chi-restraints excluded: chain p residue 47 THR Chi-restraints excluded: chain q residue 30 LYS Chi-restraints excluded: chain q residue 44 CYS Chi-restraints excluded: chain r residue 53 GLU Chi-restraints excluded: chain r residue 66 ASP Chi-restraints excluded: chain r residue 94 LYS Chi-restraints excluded: chain s residue 48 VAL Chi-restraints excluded: chain s residue 94 LYS Chi-restraints excluded: chain t residue 34 ARG Chi-restraints excluded: chain t residue 75 LEU Chi-restraints excluded: chain t residue 86 SER Chi-restraints excluded: chain u residue 30 LYS Chi-restraints excluded: chain u residue 51 LEU Chi-restraints excluded: chain u residue 60 GLU Chi-restraints excluded: chain v residue 53 GLU Chi-restraints excluded: chain w residue 32 GLU Chi-restraints excluded: chain w residue 36 VAL Chi-restraints excluded: chain w residue 66 ASP Chi-restraints excluded: chain x residue 34 ARG Chi-restraints excluded: chain x residue 86 SER Chi-restraints excluded: chain y residue 30 LYS Chi-restraints excluded: chain y residue 44 CYS Chi-restraints excluded: chain z residue 53 GLU Chi-restraints excluded: chain z residue 69 GLU Chi-restraints excluded: chain AA residue 32 GLU Chi-restraints excluded: chain AA residue 36 VAL Chi-restraints excluded: chain AA residue 66 ASP Chi-restraints excluded: chain AA residue 94 LYS Chi-restraints excluded: chain AB residue 75 LEU Chi-restraints excluded: chain AC residue 4 MET Chi-restraints excluded: chain AC residue 28 TRP Chi-restraints excluded: chain AC residue 44 CYS Chi-restraints excluded: chain AC residue 60 GLU Chi-restraints excluded: chain AE residue 36 VAL Chi-restraints excluded: chain AE residue 58 ASN Chi-restraints excluded: chain AE residue 94 LYS Chi-restraints excluded: chain AF residue 47 THR Chi-restraints excluded: chain AF residue 86 SER Chi-restraints excluded: chain AG residue 30 LYS Chi-restraints excluded: chain AG residue 44 CYS Chi-restraints excluded: chain AG residue 60 GLU Chi-restraints excluded: chain AH residue 69 GLU Chi-restraints excluded: chain AI residue 58 ASN Chi-restraints excluded: chain AI residue 66 ASP Chi-restraints excluded: chain AJ residue 34 ARG Chi-restraints excluded: chain AJ residue 86 SER Chi-restraints excluded: chain AK residue 44 CYS Chi-restraints excluded: chain AK residue 65 LYS Chi-restraints excluded: chain AM residue 48 VAL Chi-restraints excluded: chain AM residue 66 ASP Chi-restraints excluded: chain AN residue 47 THR Chi-restraints excluded: chain AN residue 75 LEU Chi-restraints excluded: chain AO residue 44 CYS Chi-restraints excluded: chain AP residue 69 GLU Chi-restraints excluded: chain AP residue 75 LEU Chi-restraints excluded: chain AQ residue 48 VAL Chi-restraints excluded: chain AQ residue 58 ASN Chi-restraints excluded: chain AR residue 34 ARG Chi-restraints excluded: chain AS residue 65 LYS Chi-restraints excluded: chain AT residue 48 VAL Chi-restraints excluded: chain AT residue 53 GLU Chi-restraints excluded: chain AT residue 94 LYS Chi-restraints excluded: chain AU residue 12 ILE Chi-restraints excluded: chain AU residue 36 VAL Chi-restraints excluded: chain AU residue 48 VAL Chi-restraints excluded: chain AU residue 62 ARG Chi-restraints excluded: chain AV residue 47 THR Chi-restraints excluded: chain AV residue 86 SER Chi-restraints excluded: chain AW residue 4 MET Chi-restraints excluded: chain AX residue 69 GLU Chi-restraints excluded: chain AY residue 58 ASN Chi-restraints excluded: chain AY residue 94 LYS Chi-restraints excluded: chain AZ residue 34 ARG Chi-restraints excluded: chain AZ residue 47 THR Chi-restraints excluded: chain AZ residue 86 SER Chi-restraints excluded: chain A0 residue 28 TRP Chi-restraints excluded: chain A1 residue 53 GLU Chi-restraints excluded: chain A2 residue 7 ILE Chi-restraints excluded: chain A2 residue 48 VAL Chi-restraints excluded: chain A3 residue 86 SER Chi-restraints excluded: chain A4 residue 28 TRP Chi-restraints excluded: chain A4 residue 44 CYS Chi-restraints excluded: chain A4 residue 60 GLU Chi-restraints excluded: chain A5 residue 53 GLU Chi-restraints excluded: chain A5 residue 69 GLU Chi-restraints excluded: chain A6 residue 7 ILE Chi-restraints excluded: chain A6 residue 36 VAL Chi-restraints excluded: chain A6 residue 48 VAL Chi-restraints excluded: chain A7 residue 86 SER Chi-restraints excluded: chain A8 residue 28 TRP Chi-restraints excluded: chain A8 residue 44 CYS Chi-restraints excluded: chain A8 residue 60 GLU Chi-restraints excluded: chain A9 residue 53 GLU Chi-restraints excluded: chain A9 residue 69 GLU Chi-restraints excluded: chain BA residue 7 ILE Chi-restraints excluded: chain BA residue 48 VAL Chi-restraints excluded: chain BB residue 75 LEU Chi-restraints excluded: chain BB residue 86 SER Chi-restraints excluded: chain BC residue 28 TRP Chi-restraints excluded: chain BC residue 30 LYS Chi-restraints excluded: chain BC residue 44 CYS Chi-restraints excluded: chain BC residue 60 GLU Chi-restraints excluded: chain BE residue 48 VAL Chi-restraints excluded: chain BE residue 66 ASP Chi-restraints excluded: chain BF residue 47 THR Chi-restraints excluded: chain BF residue 86 SER Chi-restraints excluded: chain BG residue 4 MET Chi-restraints excluded: chain BG residue 30 LYS Chi-restraints excluded: chain BG residue 44 CYS Chi-restraints excluded: chain BG residue 60 GLU Chi-restraints excluded: chain BH residue 39 GLN Chi-restraints excluded: chain BI residue 35 LEU Chi-restraints excluded: chain BI residue 36 VAL Chi-restraints excluded: chain BJ residue 47 THR Chi-restraints excluded: chain BK residue 30 LYS Chi-restraints excluded: chain BK residue 44 CYS Chi-restraints excluded: chain BK residue 60 GLU Chi-restraints excluded: chain BL residue 69 GLU Chi-restraints excluded: chain BM residue 48 VAL Chi-restraints excluded: chain BM residue 58 ASN Chi-restraints excluded: chain BM residue 94 LYS Chi-restraints excluded: chain BN residue 86 SER Chi-restraints excluded: chain BO residue 4 MET Chi-restraints excluded: chain BO residue 28 TRP Chi-restraints excluded: chain BO residue 60 GLU Chi-restraints excluded: chain BO residue 65 LYS Chi-restraints excluded: chain BO residue 81 ASN Chi-restraints excluded: chain BP residue 12 ILE Chi-restraints excluded: chain BP residue 48 VAL Chi-restraints excluded: chain BP residue 53 GLU Chi-restraints excluded: chain BP residue 69 GLU Chi-restraints excluded: chain BQ residue 36 VAL Chi-restraints excluded: chain BQ residue 48 VAL Chi-restraints excluded: chain BQ residue 66 ASP Chi-restraints excluded: chain BR residue 86 SER Chi-restraints excluded: chain BS residue 10 LEU Chi-restraints excluded: chain BS residue 44 CYS Chi-restraints excluded: chain BU residue 36 VAL Chi-restraints excluded: chain BU residue 58 ASN Chi-restraints excluded: chain BV residue 47 THR Chi-restraints excluded: chain BV residue 58 ASN Chi-restraints excluded: chain BW residue 30 LYS Chi-restraints excluded: chain BW residue 44 CYS Chi-restraints excluded: chain BW residue 60 GLU Chi-restraints excluded: chain BX residue 53 GLU Chi-restraints excluded: chain BX residue 69 GLU Chi-restraints excluded: chain BY residue 48 VAL Chi-restraints excluded: chain BY residue 58 ASN Chi-restraints excluded: chain BY residue 66 ASP Chi-restraints excluded: chain BY residue 94 LYS Chi-restraints excluded: chain BZ residue 34 ARG Chi-restraints excluded: chain BZ residue 86 SER Chi-restraints excluded: chain B0 residue 4 MET Chi-restraints excluded: chain B0 residue 28 TRP Chi-restraints excluded: chain B0 residue 44 CYS Chi-restraints excluded: chain B0 residue 48 ASP Chi-restraints excluded: chain B1 residue 69 GLU Chi-restraints excluded: chain B2 residue 36 VAL Chi-restraints excluded: chain B2 residue 84 VAL Chi-restraints excluded: chain B3 residue 34 ARG Chi-restraints excluded: chain B3 residue 47 THR Chi-restraints excluded: chain B4 residue 60 GLU Chi-restraints excluded: chain B4 residue 81 ASN Chi-restraints excluded: chain B5 residue 69 GLU Chi-restraints excluded: chain B6 residue 66 ASP Chi-restraints excluded: chain B7 residue 34 ARG Chi-restraints excluded: chain B8 residue 28 TRP Chi-restraints excluded: chain B9 residue 53 GLU Chi-restraints excluded: chain B9 residue 69 GLU Chi-restraints excluded: chain CA residue 36 VAL Chi-restraints excluded: chain CA residue 41 VAL Chi-restraints excluded: chain CA residue 48 VAL Chi-restraints excluded: chain CA residue 62 ARG Chi-restraints excluded: chain CA residue 66 ASP Chi-restraints excluded: chain CB residue 47 THR Chi-restraints excluded: chain CD residue 53 GLU Chi-restraints excluded: chain CD residue 69 GLU Chi-restraints excluded: chain CE residue 12 ILE Chi-restraints excluded: chain CE residue 36 VAL Chi-restraints excluded: chain CE residue 48 VAL Chi-restraints excluded: chain CE residue 66 ASP Chi-restraints excluded: chain CE residue 94 LYS Chi-restraints excluded: chain CF residue 75 LEU Chi-restraints excluded: chain CF residue 86 SER Chi-restraints excluded: chain CH residue 69 GLU Chi-restraints excluded: chain CI residue 36 VAL Chi-restraints excluded: chain CI residue 66 ASP Chi-restraints excluded: chain CJ residue 34 ARG Chi-restraints excluded: chain CJ residue 86 SER Chi-restraints excluded: chain CK residue 28 TRP Chi-restraints excluded: chain CK residue 30 LYS Chi-restraints excluded: chain CK residue 44 CYS Chi-restraints excluded: chain CL residue 53 GLU Chi-restraints excluded: chain CL residue 69 GLU Chi-restraints excluded: chain CM residue 32 GLU Chi-restraints excluded: chain CM residue 36 VAL Chi-restraints excluded: chain CM residue 48 VAL Chi-restraints excluded: chain CM residue 58 ASN Chi-restraints excluded: chain CM residue 66 ASP Chi-restraints excluded: chain CN residue 75 LEU Chi-restraints excluded: chain CO residue 28 TRP Chi-restraints excluded: chain CO residue 44 CYS Chi-restraints excluded: chain CP residue 53 GLU Chi-restraints excluded: chain CP residue 69 GLU Chi-restraints excluded: chain CQ residue 48 VAL Chi-restraints excluded: chain CR residue 86 SER Chi-restraints excluded: chain CS residue 19 MET Chi-restraints excluded: chain CS residue 28 TRP Chi-restraints excluded: chain CT residue 53 GLU Chi-restraints excluded: chain CT residue 69 GLU Chi-restraints excluded: chain CU residue 48 VAL Chi-restraints excluded: chain CU residue 62 ARG Chi-restraints excluded: chain CV residue 75 LEU Chi-restraints excluded: chain CV residue 84 VAL Chi-restraints excluded: chain CW residue 28 TRP Chi-restraints excluded: chain CW residue 44 CYS Chi-restraints excluded: chain CX residue 53 GLU Chi-restraints excluded: chain CX residue 69 GLU Chi-restraints excluded: chain CY residue 48 VAL Chi-restraints excluded: chain CY residue 58 ASN Chi-restraints excluded: chain CZ residue 75 LEU Chi-restraints excluded: chain CZ residue 86 SER Chi-restraints excluded: chain C0 residue 44 CYS Chi-restraints excluded: chain C0 residue 60 GLU Chi-restraints excluded: chain C1 residue 69 GLU Chi-restraints excluded: chain C2 residue 48 VAL Chi-restraints excluded: chain C2 residue 66 ASP Chi-restraints excluded: chain C2 residue 94 LYS Chi-restraints excluded: chain C3 residue 34 ARG Chi-restraints excluded: chain C5 residue 69 GLU Chi-restraints excluded: chain C6 residue 7 ILE Chi-restraints excluded: chain C6 residue 32 GLU Chi-restraints excluded: chain C6 residue 48 VAL Chi-restraints excluded: chain C6 residue 66 ASP Chi-restraints excluded: chain C7 residue 47 THR Chi-restraints excluded: chain C7 residue 86 SER Chi-restraints excluded: chain C8 residue 4 MET Chi-restraints excluded: chain C8 residue 44 CYS Chi-restraints excluded: chain C9 residue 69 GLU Chi-restraints excluded: chain DA residue 36 VAL Chi-restraints excluded: chain DA residue 48 VAL Chi-restraints excluded: chain DA residue 58 ASN Chi-restraints excluded: chain DB residue 47 THR Chi-restraints excluded: chain DB residue 86 SER Chi-restraints excluded: chain DC residue 30 LYS Chi-restraints excluded: chain DC residue 44 CYS Chi-restraints excluded: chain DD residue 53 GLU Chi-restraints excluded: chain DD residue 69 GLU Chi-restraints excluded: chain DE residue 32 GLU Chi-restraints excluded: chain DE residue 36 VAL Chi-restraints excluded: chain DE residue 48 VAL Chi-restraints excluded: chain DF residue 86 SER Chi-restraints excluded: chain DG residue 28 TRP Chi-restraints excluded: chain DG residue 44 CYS Chi-restraints excluded: chain DH residue 69 GLU Chi-restraints excluded: chain DI residue 32 GLU Chi-restraints excluded: chain DI residue 36 VAL Chi-restraints excluded: chain DI residue 48 VAL Chi-restraints excluded: chain DI residue 58 ASN Chi-restraints excluded: chain DI residue 66 ASP Chi-restraints excluded: chain DJ residue 34 ARG Chi-restraints excluded: chain DJ residue 75 LEU Chi-restraints excluded: chain DJ residue 83 ARG Chi-restraints excluded: chain DJ residue 84 VAL Chi-restraints excluded: chain DK residue 28 TRP Chi-restraints excluded: chain DK residue 30 LYS Chi-restraints excluded: chain DK residue 44 CYS Chi-restraints excluded: chain DL residue 69 GLU Chi-restraints excluded: chain DM residue 36 VAL Chi-restraints excluded: chain DM residue 66 ASP Chi-restraints excluded: chain DM residue 94 LYS Chi-restraints excluded: chain DO residue 44 CYS Chi-restraints excluded: chain DP residue 69 GLU Chi-restraints excluded: chain DQ residue 36 VAL Chi-restraints excluded: chain DQ residue 58 ASN Chi-restraints excluded: chain DR residue 47 THR Chi-restraints excluded: chain DR residue 86 SER Chi-restraints excluded: chain DS residue 44 CYS Chi-restraints excluded: chain DS residue 60 GLU Chi-restraints excluded: chain DS residue 65 LYS Chi-restraints excluded: chain DT residue 83 ARG Chi-restraints excluded: chain DU residue 48 VAL Chi-restraints excluded: chain DU residue 58 ASN Chi-restraints excluded: chain DU residue 94 LYS Chi-restraints excluded: chain DV residue 70 ARG Chi-restraints excluded: chain DW residue 28 TRP Chi-restraints excluded: chain DW residue 60 GLU Chi-restraints excluded: chain DX residue 53 GLU Chi-restraints excluded: chain DY residue 36 VAL Chi-restraints excluded: chain DY residue 48 VAL Chi-restraints excluded: chain DY residue 66 ASP Chi-restraints excluded: chain DZ residue 47 THR Chi-restraints excluded: chain DZ residue 86 SER Chi-restraints excluded: chain D0 residue 44 CYS Chi-restraints excluded: chain D0 residue 65 LYS Chi-restraints excluded: chain D1 residue 69 GLU Chi-restraints excluded: chain D1 residue 75 LEU Chi-restraints excluded: chain D2 residue 48 VAL Chi-restraints excluded: chain D2 residue 58 ASN Chi-restraints excluded: chain D2 residue 66 ASP Chi-restraints excluded: chain D2 residue 94 LYS Chi-restraints excluded: chain D3 residue 34 ARG Chi-restraints excluded: chain D4 residue 44 CYS Chi-restraints excluded: chain D4 residue 51 LEU Chi-restraints excluded: chain D4 residue 60 GLU Chi-restraints excluded: chain D5 residue 48 VAL Chi-restraints excluded: chain D5 residue 94 LYS Chi-restraints excluded: chain D6 residue 36 VAL Chi-restraints excluded: chain D6 residue 58 ASN Chi-restraints excluded: chain D6 residue 66 ASP Chi-restraints excluded: chain D6 residue 75 LEU Chi-restraints excluded: chain D7 residue 47 THR Chi-restraints excluded: chain D7 residue 58 ASN Chi-restraints excluded: chain D8 residue 4 MET Chi-restraints excluded: chain D8 residue 44 CYS Chi-restraints excluded: chain D9 residue 69 GLU Chi-restraints excluded: chain EB residue 47 THR Chi-restraints excluded: chain EB residue 86 SER Chi-restraints excluded: chain EC residue 28 TRP Chi-restraints excluded: chain EC residue 44 CYS Chi-restraints excluded: chain ED residue 53 GLU Chi-restraints excluded: chain EE residue 48 VAL Chi-restraints excluded: chain EF residue 86 SER Chi-restraints excluded: chain EG residue 28 TRP Chi-restraints excluded: chain EG residue 44 CYS Chi-restraints excluded: chain EH residue 53 GLU Chi-restraints excluded: chain EH residue 69 GLU Chi-restraints excluded: chain EH residue 94 LYS Chi-restraints excluded: chain EI residue 36 VAL Chi-restraints excluded: chain EI residue 48 VAL Chi-restraints excluded: chain EI residue 58 ASN Chi-restraints excluded: chain EJ residue 22 GLU Chi-restraints excluded: chain EJ residue 86 SER Chi-restraints excluded: chain EL residue 53 GLU Chi-restraints excluded: chain EL residue 69 GLU Chi-restraints excluded: chain EL residue 94 LYS Chi-restraints excluded: chain EM residue 48 VAL Chi-restraints excluded: chain EN residue 75 LEU Chi-restraints excluded: chain EO residue 28 TRP Chi-restraints excluded: chain EO residue 44 CYS Chi-restraints excluded: chain EO residue 60 GLU Chi-restraints excluded: chain EP residue 53 GLU Chi-restraints excluded: chain EQ residue 12 ILE Chi-restraints excluded: chain EQ residue 48 VAL Chi-restraints excluded: chain EQ residue 66 ASP Chi-restraints excluded: chain ES residue 44 CYS Chi-restraints excluded: chain EU residue 35 LEU Chi-restraints excluded: chain EU residue 36 VAL Chi-restraints excluded: chain EU residue 48 VAL Chi-restraints excluded: chain EU residue 58 ASN Chi-restraints excluded: chain EU residue 94 LYS Chi-restraints excluded: chain EV residue 47 THR Chi-restraints excluded: chain EW residue 4 MET Chi-restraints excluded: chain EW residue 30 LYS Chi-restraints excluded: chain EW residue 44 CYS Chi-restraints excluded: chain EY residue 48 VAL Chi-restraints excluded: chain EY residue 58 ASN Chi-restraints excluded: chain EY residue 94 LYS Chi-restraints excluded: chain EZ residue 7 ILE Chi-restraints excluded: chain EZ residue 34 ARG Chi-restraints excluded: chain EZ residue 86 SER Chi-restraints excluded: chain E0 residue 44 CYS Chi-restraints excluded: chain E1 residue 53 GLU Chi-restraints excluded: chain E2 residue 7 ILE Chi-restraints excluded: chain E2 residue 36 VAL Chi-restraints excluded: chain E2 residue 48 VAL Chi-restraints excluded: chain E2 residue 66 ASP Chi-restraints excluded: chain E3 residue 47 THR Chi-restraints excluded: chain E4 residue 4 MET Chi-restraints excluded: chain E4 residue 44 CYS Chi-restraints excluded: chain E5 residue 69 GLU Chi-restraints excluded: chain E6 residue 36 VAL Chi-restraints excluded: chain E6 residue 58 ASN Chi-restraints excluded: chain E6 residue 94 LYS Chi-restraints excluded: chain E7 residue 47 THR Chi-restraints excluded: chain E7 residue 86 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2100 random chunks: chunk 1887 optimal weight: 9.9990 chunk 1436 optimal weight: 4.9990 chunk 991 optimal weight: 20.0000 chunk 211 optimal weight: 6.9990 chunk 911 optimal weight: 9.9990 chunk 1282 optimal weight: 9.9990 chunk 1917 optimal weight: 0.5980 chunk 2029 optimal weight: 8.9990 chunk 1001 optimal weight: 10.0000 chunk 1817 optimal weight: 10.0000 chunk 547 optimal weight: 8.9990 overall best weight: 6.1188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 79 GLN C 79 HIS B 21 HIS B 79 GLN I 79 GLN J 79 HIS M 21 HIS M 79 GLN O 58 ASN Y 79 GLN 2 79 GLN 5 90 ASN 9 90 ASN b 90 ASN e 79 GLN i 21 HIS i 36 GLN k 58 ASN m 21 HIS m 79 GLN n 90 ASN v 79 HIS y 79 GLN AC 36 GLN AC 79 GLN AD 90 ASN AG 79 GLN AH 79 HIS AK 21 HIS AK 36 GLN AM 58 ASN AO 79 GLN AP 90 ASN AS 21 HIS AU 58 ASN AX 90 ASN AZ 58 ASN ** A0 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A5 90 ASN A8 79 GLN A9 90 ASN BC 36 GLN BE 58 ASN BG 79 GLN BK 79 GLN BO 36 GLN BQ 58 ASN BS 36 GLN BT 90 ASN BW 79 GLN B0 79 GLN B1 79 HIS B1 90 ASN ** B4 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B4 79 GLN B5 79 HIS B8 36 GLN CA 58 ASN CG 79 GLN CL 79 HIS CO 79 GLN ** CS 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CS 79 GLN CW 79 GLN C0 79 GLN C1 79 HIS C1 90 ASN C4 21 HIS C4 36 GLN C6 58 ASN C8 79 GLN C9 90 ASN DB 79 HIS DE 58 ASN DO 36 GLN DO 79 GLN DP 79 HIS DP 90 ASN DS 36 GLN DS 79 GLN DW 21 HIS DW 36 GLN DY 58 ASN D0 79 GLN D1 79 HIS D4 21 HIS D4 36 GLN D5 90 ASN D9 79 HIS D9 90 ASN EC 79 GLN EF 90 ASN EG 79 GLN EK 21 HIS EK 79 GLN ** EO 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** EQ 58 ASN ES 21 HIS ES 79 GLN ET 79 HIS ET 90 ASN EW 79 GLN EX 79 HIS E0 21 HIS E0 36 GLN E4 21 HIS E4 79 GLN E5 90 ASN Total number of N/Q/H flips: 104 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8662 moved from start: 0.2174 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.059 156540 Z= 0.409 Angle : 0.686 9.502 212400 Z= 0.368 Chirality : 0.046 0.203 25500 Planarity : 0.006 0.452 27960 Dihedral : 6.450 179.521 22860 Min Nonbonded Distance : 2.078 Molprobity Statistics. All-atom Clashscore : 9.79 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.09 % Favored : 98.89 % Rotamer: Outliers : 6.44 % Allowed : 20.13 % Favored : 73.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.32 (0.06), residues: 20940 helix: 0.05 (0.06), residues: 7080 sheet: 0.83 (0.07), residues: 5220 loop : -1.03 (0.06), residues: 8640 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.003 TRPEG 28 HIS 0.009 0.002 HIS C 79 PHE 0.013 0.002 PHEBP 40 TYR 0.021 0.003 TYR g 45 ARG 0.019 0.001 ARG v 83 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 41880 Ramachandran restraints generated. 20940 Oldfield, 0 Emsley, 20940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 41880 Ramachandran restraints generated. 20940 Oldfield, 0 Emsley, 20940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5021 residues out of total 15300 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 986 poor density : 4035 time to evaluate : 11.837 Fit side-chains revert: symmetry clash REVERT: A 4 MET cc_start: 0.8853 (OUTLIER) cc_final: 0.8410 (mmt) REVERT: A 60 GLU cc_start: 0.8303 (OUTLIER) cc_final: 0.8071 (mm-30) REVERT: C 53 GLU cc_start: 0.7874 (OUTLIER) cc_final: 0.7656 (pp20) REVERT: C 69 GLU cc_start: 0.6930 (OUTLIER) cc_final: 0.6620 (tm-30) REVERT: D 66 ASP cc_start: 0.7939 (OUTLIER) cc_final: 0.7521 (m-30) REVERT: D 94 LYS cc_start: 0.7982 (OUTLIER) cc_final: 0.7443 (mttp) REVERT: E 22 GLU cc_start: 0.8291 (tp30) cc_final: 0.7992 (tp30) REVERT: F 70 ARG cc_start: 0.6643 (OUTLIER) cc_final: 0.6217 (ptt90) REVERT: F 94 LYS cc_start: 0.7923 (OUTLIER) cc_final: 0.7698 (mptt) REVERT: G 94 LYS cc_start: 0.7804 (OUTLIER) cc_final: 0.7238 (mttp) REVERT: H 11 MET cc_start: 0.9132 (mtm) cc_final: 0.8894 (mtm) REVERT: H 62 ARG cc_start: 0.7755 (mtt90) cc_final: 0.7379 (mmp-170) REVERT: I 4 MET cc_start: 0.8850 (OUTLIER) cc_final: 0.8395 (mmt) REVERT: I 60 GLU cc_start: 0.8294 (OUTLIER) cc_final: 0.8071 (mm-30) REVERT: I 81 ASN cc_start: 0.7533 (OUTLIER) cc_final: 0.7285 (p0) REVERT: J 69 GLU cc_start: 0.6680 (OUTLIER) cc_final: 0.5619 (mm-30) REVERT: J 73 ASP cc_start: 0.7676 (m-30) cc_final: 0.7454 (m-30) REVERT: K 66 ASP cc_start: 0.7922 (OUTLIER) cc_final: 0.7503 (m-30) REVERT: K 94 LYS cc_start: 0.8003 (OUTLIER) cc_final: 0.7461 (mttp) REVERT: N 62 ARG cc_start: 0.8726 (mtp-110) cc_final: 0.8443 (mtp-110) REVERT: N 69 GLU cc_start: 0.6952 (OUTLIER) cc_final: 0.6702 (tm-30) REVERT: O 94 LYS cc_start: 0.8022 (OUTLIER) cc_final: 0.7560 (mttp) REVERT: P 25 ASP cc_start: 0.8586 (t70) cc_final: 0.8296 (t70) REVERT: P 69 GLU cc_start: 0.7139 (pt0) cc_final: 0.6880 (pt0) REVERT: Q 4 MET cc_start: 0.8856 (OUTLIER) cc_final: 0.8619 (mtp) REVERT: R 69 GLU cc_start: 0.6861 (OUTLIER) cc_final: 0.6503 (tm-30) REVERT: S 58 ASN cc_start: 0.8649 (OUTLIER) cc_final: 0.8384 (m-40) REVERT: S 62 ARG cc_start: 0.7579 (OUTLIER) cc_final: 0.6921 (mmp-170) REVERT: S 66 ASP cc_start: 0.7955 (OUTLIER) cc_final: 0.7666 (m-30) REVERT: S 94 LYS cc_start: 0.8034 (OUTLIER) cc_final: 0.7468 (mttp) REVERT: U 4 MET cc_start: 0.8871 (OUTLIER) cc_final: 0.8604 (mtp) REVERT: V 53 GLU cc_start: 0.7957 (OUTLIER) cc_final: 0.7735 (pp20) REVERT: V 62 ARG cc_start: 0.8849 (mtp-110) cc_final: 0.8542 (mtp-110) REVERT: V 69 GLU cc_start: 0.6983 (OUTLIER) cc_final: 0.6684 (tm-30) REVERT: V 73 ASP cc_start: 0.7890 (m-30) cc_final: 0.7677 (m-30) REVERT: V 94 LYS cc_start: 0.7870 (OUTLIER) cc_final: 0.7455 (mptt) REVERT: W 35 LEU cc_start: 0.8843 (tp) cc_final: 0.8639 (tm) REVERT: W 62 ARG cc_start: 0.7551 (OUTLIER) cc_final: 0.6883 (mmp-170) REVERT: W 66 ASP cc_start: 0.7928 (OUTLIER) cc_final: 0.7642 (m-30) REVERT: W 69 GLU cc_start: 0.6761 (OUTLIER) cc_final: 0.6456 (tm-30) REVERT: W 94 LYS cc_start: 0.8054 (OUTLIER) cc_final: 0.7580 (mttp) REVERT: Y 4 MET cc_start: 0.8850 (mmt) cc_final: 0.8594 (mtp) REVERT: Z 69 GLU cc_start: 0.6905 (OUTLIER) cc_final: 0.6561 (tm-30) REVERT: 0 66 ASP cc_start: 0.7959 (OUTLIER) cc_final: 0.7686 (m-30) REVERT: 0 94 LYS cc_start: 0.8091 (OUTLIER) cc_final: 0.7543 (mttp) REVERT: 2 4 MET cc_start: 0.8791 (mmt) cc_final: 0.8466 (mtp) REVERT: 3 53 GLU cc_start: 0.7902 (OUTLIER) cc_final: 0.7542 (pp20) REVERT: 3 62 ARG cc_start: 0.8667 (mtp85) cc_final: 0.8426 (mtp85) REVERT: 3 94 LYS cc_start: 0.8010 (OUTLIER) cc_final: 0.7394 (mptt) REVERT: 4 94 LYS cc_start: 0.8007 (OUTLIER) cc_final: 0.7720 (mttm) REVERT: 5 22 GLU cc_start: 0.8566 (OUTLIER) cc_final: 0.7769 (tm-30) REVERT: 6 4 MET cc_start: 0.8792 (OUTLIER) cc_final: 0.8509 (mtp) REVERT: 7 53 GLU cc_start: 0.7893 (OUTLIER) cc_final: 0.7527 (pp20) REVERT: 8 53 GLU cc_start: 0.8126 (OUTLIER) cc_final: 0.7825 (mm-30) REVERT: 8 62 ARG cc_start: 0.7894 (mtp85) cc_final: 0.7639 (mmp-170) REVERT: 9 15 ARG cc_start: 0.7925 (mtt180) cc_final: 0.7659 (mtt-85) REVERT: a 4 MET cc_start: 0.8773 (mmt) cc_final: 0.8446 (mtp) REVERT: b 53 GLU cc_start: 0.7881 (OUTLIER) cc_final: 0.7496 (pp20) REVERT: b 69 GLU cc_start: 0.7066 (OUTLIER) cc_final: 0.6727 (tm-30) REVERT: d 69 GLU cc_start: 0.7192 (pt0) cc_final: 0.6937 (pt0) REVERT: e 4 MET cc_start: 0.8833 (OUTLIER) cc_final: 0.8367 (mmt) REVERT: e 60 GLU cc_start: 0.8342 (OUTLIER) cc_final: 0.8126 (mm-30) REVERT: f 69 GLU cc_start: 0.6751 (OUTLIER) cc_final: 0.5631 (mm-30) REVERT: g 66 ASP cc_start: 0.7872 (OUTLIER) cc_final: 0.7435 (m-30) REVERT: i 4 MET cc_start: 0.8904 (OUTLIER) cc_final: 0.8646 (mtp) REVERT: i 60 GLU cc_start: 0.8175 (OUTLIER) cc_final: 0.7928 (mt-10) REVERT: i 79 GLN cc_start: 0.7479 (mp10) cc_final: 0.7136 (mm110) REVERT: j 69 GLU cc_start: 0.6978 (OUTLIER) cc_final: 0.6769 (tm-30) REVERT: j 83 ARG cc_start: 0.8123 (OUTLIER) cc_final: 0.7849 (ttm-80) REVERT: j 89 GLU cc_start: 0.8272 (mm-30) cc_final: 0.8010 (tp30) REVERT: k 66 ASP cc_start: 0.7947 (OUTLIER) cc_final: 0.7625 (m-30) REVERT: l 25 ASP cc_start: 0.8565 (t70) cc_final: 0.8320 (t70) REVERT: l 69 GLU cc_start: 0.7191 (pt0) cc_final: 0.6801 (pt0) REVERT: n 39 GLN cc_start: 0.8725 (OUTLIER) cc_final: 0.7932 (tm-30) REVERT: n 69 GLU cc_start: 0.7006 (OUTLIER) cc_final: 0.6703 (tm-30) REVERT: n 70 ARG cc_start: 0.6668 (OUTLIER) cc_final: 0.6204 (ptt90) REVERT: o 94 LYS cc_start: 0.7836 (OUTLIER) cc_final: 0.7260 (mttp) REVERT: p 62 ARG cc_start: 0.7673 (mtt90) cc_final: 0.7278 (mmp-170) REVERT: q 4 MET cc_start: 0.8823 (mmt) cc_final: 0.8581 (mtp) REVERT: r 73 ASP cc_start: 0.7720 (m-30) cc_final: 0.7446 (m-30) REVERT: r 94 LYS cc_start: 0.7928 (OUTLIER) cc_final: 0.7489 (mptt) REVERT: s 62 ARG cc_start: 0.7570 (OUTLIER) cc_final: 0.6941 (mmp-170) REVERT: s 66 ASP cc_start: 0.7974 (OUTLIER) cc_final: 0.7678 (m-30) REVERT: s 94 LYS cc_start: 0.8110 (OUTLIER) cc_final: 0.7578 (mttp) REVERT: u 4 MET cc_start: 0.8881 (OUTLIER) cc_final: 0.8659 (mtp) REVERT: u 60 GLU cc_start: 0.8274 (OUTLIER) cc_final: 0.8009 (mt-10) REVERT: w 62 ARG cc_start: 0.7568 (OUTLIER) cc_final: 0.6897 (mmp-170) REVERT: w 66 ASP cc_start: 0.7927 (OUTLIER) cc_final: 0.7652 (m-30) REVERT: w 94 LYS cc_start: 0.7945 (OUTLIER) cc_final: 0.7510 (mttp) REVERT: y 4 MET cc_start: 0.8822 (mmt) cc_final: 0.8587 (mtp) REVERT: z 69 GLU cc_start: 0.6897 (OUTLIER) cc_final: 0.6556 (tm-30) REVERT: z 73 ASP cc_start: 0.7688 (m-30) cc_final: 0.7469 (m-30) REVERT: AA 66 ASP cc_start: 0.7957 (OUTLIER) cc_final: 0.7674 (m-30) REVERT: AA 94 LYS cc_start: 0.8102 (OUTLIER) cc_final: 0.7562 (mttp) REVERT: AC 4 MET cc_start: 0.8866 (OUTLIER) cc_final: 0.7846 (mtt) REVERT: AC 60 GLU cc_start: 0.8127 (OUTLIER) cc_final: 0.7834 (mt-10) REVERT: AD 70 ARG cc_start: 0.6613 (OUTLIER) cc_final: 0.6215 (ptt90) REVERT: AE 94 LYS cc_start: 0.7824 (OUTLIER) cc_final: 0.7262 (mttp) REVERT: AF 62 ARG cc_start: 0.7669 (mtt90) cc_final: 0.7259 (mmp-170) REVERT: AG 4 MET cc_start: 0.8840 (OUTLIER) cc_final: 0.8485 (mmt) REVERT: AG 60 GLU cc_start: 0.8309 (OUTLIER) cc_final: 0.8064 (mm-30) REVERT: AI 66 ASP cc_start: 0.7920 (OUTLIER) cc_final: 0.7486 (m-30) REVERT: AK 79 GLN cc_start: 0.7382 (mp10) cc_final: 0.7049 (mm110) REVERT: AL 62 ARG cc_start: 0.8738 (mtp-110) cc_final: 0.8491 (mtp-110) REVERT: AM 66 ASP cc_start: 0.7937 (OUTLIER) cc_final: 0.7620 (m-30) REVERT: AN 69 GLU cc_start: 0.7131 (pt0) cc_final: 0.6799 (pt0) REVERT: AO 4 MET cc_start: 0.8845 (OUTLIER) cc_final: 0.8396 (mmt) REVERT: AO 60 GLU cc_start: 0.8366 (OUTLIER) cc_final: 0.8162 (mm-30) REVERT: AP 69 GLU cc_start: 0.6969 (OUTLIER) cc_final: 0.6634 (tm-30) REVERT: AQ 66 ASP cc_start: 0.7958 (OUTLIER) cc_final: 0.7562 (m-30) REVERT: AR 32 GLU cc_start: 0.7058 (mp0) cc_final: 0.6825 (mm-30) REVERT: AS 4 MET cc_start: 0.8847 (mmt) cc_final: 0.8548 (mtp) REVERT: AS 60 GLU cc_start: 0.8193 (OUTLIER) cc_final: 0.7933 (mt-10) REVERT: AS 79 GLN cc_start: 0.7380 (mp10) cc_final: 0.7160 (mm110) REVERT: AT 53 GLU cc_start: 0.7890 (OUTLIER) cc_final: 0.7659 (pp20) REVERT: AT 83 ARG cc_start: 0.8171 (OUTLIER) cc_final: 0.7861 (ttt-90) REVERT: AT 94 LYS cc_start: 0.8000 (OUTLIER) cc_final: 0.7721 (mptt) REVERT: AU 53 GLU cc_start: 0.8105 (OUTLIER) cc_final: 0.7667 (mp0) REVERT: AU 62 ARG cc_start: 0.7976 (OUTLIER) cc_final: 0.7419 (mmp-170) REVERT: AU 66 ASP cc_start: 0.7954 (OUTLIER) cc_final: 0.7633 (m-30) REVERT: AV 25 ASP cc_start: 0.8569 (t70) cc_final: 0.8304 (t70) REVERT: AV 69 GLU cc_start: 0.7110 (pt0) cc_final: 0.6811 (pt0) REVERT: AX 69 GLU cc_start: 0.7006 (OUTLIER) cc_final: 0.6650 (tm-30) REVERT: AY 66 ASP cc_start: 0.7947 (m-30) cc_final: 0.7675 (m-30) REVERT: AY 94 LYS cc_start: 0.7784 (OUTLIER) cc_final: 0.7255 (mttp) REVERT: AZ 62 ARG cc_start: 0.7730 (mtt90) cc_final: 0.7321 (mmp-170) REVERT: A0 4 MET cc_start: 0.8790 (mmt) cc_final: 0.8479 (mtp) REVERT: A1 53 GLU cc_start: 0.7859 (OUTLIER) cc_final: 0.7452 (pp20) REVERT: A3 25 ASP cc_start: 0.8561 (t70) cc_final: 0.8247 (t70) REVERT: A4 4 MET cc_start: 0.8785 (mmt) cc_final: 0.8439 (mtp) REVERT: A4 60 GLU cc_start: 0.8199 (OUTLIER) cc_final: 0.7954 (mt-10) REVERT: A5 53 GLU cc_start: 0.7929 (OUTLIER) cc_final: 0.7613 (pp20) REVERT: A5 69 GLU cc_start: 0.6956 (OUTLIER) cc_final: 0.6702 (tm-30) REVERT: A8 60 GLU cc_start: 0.8184 (OUTLIER) cc_final: 0.7951 (mt-10) REVERT: A9 53 GLU cc_start: 0.7895 (OUTLIER) cc_final: 0.7570 (pp20) REVERT: A9 69 GLU cc_start: 0.7017 (OUTLIER) cc_final: 0.6618 (tm-30) REVERT: A9 94 LYS cc_start: 0.8073 (OUTLIER) cc_final: 0.7239 (mptt) REVERT: BA 70 ARG cc_start: 0.6881 (ptp90) cc_final: 0.6591 (ptm160) REVERT: BC 30 LYS cc_start: 0.8039 (OUTLIER) cc_final: 0.7713 (pttt) REVERT: BC 60 GLU cc_start: 0.8183 (OUTLIER) cc_final: 0.7930 (mt-10) REVERT: BC 79 GLN cc_start: 0.7466 (mp10) cc_final: 0.7194 (mm110) REVERT: BD 62 ARG cc_start: 0.8763 (mtp-110) cc_final: 0.8508 (mtp-110) REVERT: BE 62 ARG cc_start: 0.7701 (mtt90) cc_final: 0.7350 (mmp-170) REVERT: BE 66 ASP cc_start: 0.7937 (OUTLIER) cc_final: 0.7603 (m-30) REVERT: BF 25 ASP cc_start: 0.8583 (t70) cc_final: 0.8331 (t70) REVERT: BF 69 GLU cc_start: 0.7131 (pt0) cc_final: 0.6837 (pt0) REVERT: BG 30 LYS cc_start: 0.8118 (OUTLIER) cc_final: 0.7814 (ptmt) REVERT: BH 39 GLN cc_start: 0.8720 (OUTLIER) cc_final: 0.7910 (tm-30) REVERT: BJ 62 ARG cc_start: 0.7664 (mtt90) cc_final: 0.7278 (mmp-170) REVERT: BK 60 GLU cc_start: 0.8314 (OUTLIER) cc_final: 0.8084 (mm-30) REVERT: BL 53 GLU cc_start: 0.7896 (OUTLIER) cc_final: 0.7687 (pp20) REVERT: BL 69 GLU cc_start: 0.6878 (OUTLIER) cc_final: 0.6558 (tm-30) REVERT: BM 66 ASP cc_start: 0.7986 (OUTLIER) cc_final: 0.7579 (m-30) REVERT: BM 94 LYS cc_start: 0.7913 (OUTLIER) cc_final: 0.7407 (mttp) REVERT: BO 4 MET cc_start: 0.8891 (OUTLIER) cc_final: 0.8628 (mtp) REVERT: BO 60 GLU cc_start: 0.8181 (OUTLIER) cc_final: 0.7921 (mt-10) REVERT: BO 79 GLN cc_start: 0.7437 (mp10) cc_final: 0.7111 (mm110) REVERT: BP 62 ARG cc_start: 0.8780 (mtp-110) cc_final: 0.8512 (mtp-110) REVERT: BQ 66 ASP cc_start: 0.7942 (OUTLIER) cc_final: 0.7594 (m-30) REVERT: BR 69 GLU cc_start: 0.7134 (pt0) cc_final: 0.6827 (pt0) REVERT: BT 69 GLU cc_start: 0.6760 (OUTLIER) cc_final: 0.5884 (mm-30) REVERT: BV 62 ARG cc_start: 0.7680 (mtt90) cc_final: 0.7268 (mmp-170) REVERT: BW 35 ARG cc_start: 0.9010 (mtt90) cc_final: 0.8765 (mtt90) REVERT: BW 60 GLU cc_start: 0.8366 (OUTLIER) cc_final: 0.8143 (mm-30) REVERT: BX 53 GLU cc_start: 0.7875 (OUTLIER) cc_final: 0.7660 (pp20) REVERT: BX 69 GLU cc_start: 0.6890 (OUTLIER) cc_final: 0.6557 (tm-30) REVERT: BX 73 ASP cc_start: 0.7786 (OUTLIER) cc_final: 0.7535 (m-30) REVERT: BY 66 ASP cc_start: 0.7904 (OUTLIER) cc_final: 0.7479 (m-30) REVERT: BY 94 LYS cc_start: 0.7991 (OUTLIER) cc_final: 0.7493 (mttp) REVERT: BZ 22 GLU cc_start: 0.8283 (tp30) cc_final: 0.8064 (tp30) REVERT: B0 65 LYS cc_start: 0.7900 (OUTLIER) cc_final: 0.7607 (mptp) REVERT: B1 69 GLU cc_start: 0.7041 (OUTLIER) cc_final: 0.6741 (tm-30) REVERT: B1 70 ARG cc_start: 0.6605 (OUTLIER) cc_final: 0.6202 (ptt90) REVERT: B2 94 LYS cc_start: 0.7712 (OUTLIER) cc_final: 0.7257 (mttp) REVERT: B3 62 ARG cc_start: 0.7714 (mtt90) cc_final: 0.7287 (mmp-170) REVERT: B4 4 MET cc_start: 0.8815 (OUTLIER) cc_final: 0.8287 (mmt) REVERT: B4 60 GLU cc_start: 0.8341 (OUTLIER) cc_final: 0.8123 (mm-30) REVERT: B4 65 LYS cc_start: 0.7822 (OUTLIER) cc_final: 0.7593 (mptp) REVERT: B4 81 ASN cc_start: 0.7505 (OUTLIER) cc_final: 0.7281 (p0) REVERT: B5 69 GLU cc_start: 0.6808 (OUTLIER) cc_final: 0.6576 (tm-30) REVERT: B6 66 ASP cc_start: 0.7940 (OUTLIER) cc_final: 0.7497 (m-30) REVERT: B7 69 GLU cc_start: 0.7112 (pt0) cc_final: 0.6908 (pt0) REVERT: B8 4 MET cc_start: 0.8850 (mmt) cc_final: 0.8533 (mtp) REVERT: B8 60 GLU cc_start: 0.8158 (OUTLIER) cc_final: 0.7888 (mt-10) REVERT: B8 79 GLN cc_start: 0.7382 (mp10) cc_final: 0.7080 (mm110) REVERT: B9 53 GLU cc_start: 0.7904 (OUTLIER) cc_final: 0.7663 (pp20) REVERT: B9 69 GLU cc_start: 0.7013 (OUTLIER) cc_final: 0.6812 (tm-30) REVERT: B9 83 ARG cc_start: 0.8194 (OUTLIER) cc_final: 0.7849 (ttm-80) REVERT: CA 62 ARG cc_start: 0.7982 (OUTLIER) cc_final: 0.7567 (mmp-170) REVERT: CA 66 ASP cc_start: 0.7945 (OUTLIER) cc_final: 0.7603 (m-30) REVERT: CB 69 GLU cc_start: 0.7141 (pt0) cc_final: 0.6833 (pt0) REVERT: CD 69 GLU cc_start: 0.6846 (OUTLIER) cc_final: 0.6489 (tm-30) REVERT: CE 66 ASP cc_start: 0.7978 (OUTLIER) cc_final: 0.7710 (m-30) REVERT: CE 94 LYS cc_start: 0.8095 (OUTLIER) cc_final: 0.7545 (mttp) REVERT: CH 62 ARG cc_start: 0.8840 (mtp-110) cc_final: 0.8552 (mtp-110) REVERT: CH 69 GLU cc_start: 0.6858 (OUTLIER) cc_final: 0.6504 (tm-30) REVERT: CH 94 LYS cc_start: 0.8014 (OUTLIER) cc_final: 0.7620 (mptt) REVERT: CI 62 ARG cc_start: 0.7569 (OUTLIER) cc_final: 0.6948 (mmp-170) REVERT: CI 66 ASP cc_start: 0.7986 (OUTLIER) cc_final: 0.7689 (m-30) REVERT: CJ 70 ARG cc_start: 0.7252 (OUTLIER) cc_final: 0.6952 (mtm-85) REVERT: CL 69 GLU cc_start: 0.6886 (OUTLIER) cc_final: 0.6594 (tm-30) REVERT: CL 73 ASP cc_start: 0.7676 (m-30) cc_final: 0.7417 (m-30) REVERT: CL 83 ARG cc_start: 0.8201 (OUTLIER) cc_final: 0.7848 (ttt-90) REVERT: CM 58 ASN cc_start: 0.8664 (OUTLIER) cc_final: 0.8395 (m-40) REVERT: CM 62 ARG cc_start: 0.7564 (OUTLIER) cc_final: 0.6929 (mmp-170) REVERT: CO 4 MET cc_start: 0.8796 (mmt) cc_final: 0.8451 (mtp) REVERT: CP 53 GLU cc_start: 0.7880 (OUTLIER) cc_final: 0.7585 (pp20) REVERT: CP 69 GLU cc_start: 0.6985 (OUTLIER) cc_final: 0.6653 (tm-30) REVERT: CP 89 GLU cc_start: 0.7734 (mm-30) cc_final: 0.7485 (mm-30) REVERT: CS 4 MET cc_start: 0.8797 (mmt) cc_final: 0.8498 (mtp) REVERT: CT 53 GLU cc_start: 0.7895 (OUTLIER) cc_final: 0.7537 (pp20) REVERT: CT 69 GLU cc_start: 0.7029 (OUTLIER) cc_final: 0.6711 (tm-30) REVERT: CV 15 ARG cc_start: 0.8356 (mtt-85) cc_final: 0.8145 (mtm-85) REVERT: CW 4 MET cc_start: 0.8799 (mmt) cc_final: 0.8463 (mtp) REVERT: CW 30 LYS cc_start: 0.8148 (OUTLIER) cc_final: 0.7909 (pttt) REVERT: CX 53 GLU cc_start: 0.7873 (OUTLIER) cc_final: 0.7576 (pp20) REVERT: CX 69 GLU cc_start: 0.7034 (OUTLIER) cc_final: 0.6711 (tm-30) REVERT: CX 89 GLU cc_start: 0.8044 (mm-30) cc_final: 0.7843 (mm-30) REVERT: CY 62 ARG cc_start: 0.7781 (mtp85) cc_final: 0.7507 (mmp-170) REVERT: CZ 25 ASP cc_start: 0.8610 (t70) cc_final: 0.8229 (t70) REVERT: C0 4 MET cc_start: 0.8846 (OUTLIER) cc_final: 0.8382 (mmt) REVERT: C0 60 GLU cc_start: 0.8351 (OUTLIER) cc_final: 0.8122 (mm-30) REVERT: C1 69 GLU cc_start: 0.6837 (OUTLIER) cc_final: 0.6572 (tm-30) REVERT: C2 66 ASP cc_start: 0.7894 (OUTLIER) cc_final: 0.7479 (m-30) REVERT: C2 94 LYS cc_start: 0.7990 (OUTLIER) cc_final: 0.7461 (mttp) REVERT: C4 4 MET cc_start: 0.8823 (mmt) cc_final: 0.8540 (mtp) REVERT: C4 79 GLN cc_start: 0.7556 (mp10) cc_final: 0.7191 (mm-40) REVERT: C5 62 ARG cc_start: 0.8757 (mtp-110) cc_final: 0.8496 (mtp-110) REVERT: C5 69 GLU cc_start: 0.7012 (OUTLIER) cc_final: 0.6778 (tm-30) REVERT: C6 66 ASP cc_start: 0.7856 (OUTLIER) cc_final: 0.7476 (m-30) REVERT: C7 25 ASP cc_start: 0.8562 (t70) cc_final: 0.8272 (t70) REVERT: C7 69 GLU cc_start: 0.7191 (pt0) cc_final: 0.6818 (pt0) REVERT: C8 4 MET cc_start: 0.8841 (OUTLIER) cc_final: 0.8554 (mtp) REVERT: C8 8 LYS cc_start: 0.9001 (pttt) cc_final: 0.8591 (pttm) REVERT: C9 69 GLU cc_start: 0.7000 (OUTLIER) cc_final: 0.6653 (tm-30) REVERT: DB 62 ARG cc_start: 0.7713 (mtt90) cc_final: 0.7300 (mmp-170) REVERT: DC 4 MET cc_start: 0.8869 (OUTLIER) cc_final: 0.8644 (mtp) REVERT: DD 62 ARG cc_start: 0.8783 (mtp-110) cc_final: 0.8519 (mtp-110) REVERT: DD 69 GLU cc_start: 0.6821 (OUTLIER) cc_final: 0.6454 (tm-30) REVERT: DE 53 GLU cc_start: 0.8030 (OUTLIER) cc_final: 0.7573 (mm-30) REVERT: DE 62 ARG cc_start: 0.7966 (mtm-85) cc_final: 0.7666 (mmp-170) REVERT: DE 66 ASP cc_start: 0.7944 (OUTLIER) cc_final: 0.7664 (m-30) REVERT: DE 94 LYS cc_start: 0.8023 (OUTLIER) cc_final: 0.7514 (mttp) REVERT: DG 60 GLU cc_start: 0.8213 (OUTLIER) cc_final: 0.8002 (mt-10) REVERT: DH 73 ASP cc_start: 0.7809 (m-30) cc_final: 0.7538 (m-30) REVERT: DI 62 ARG cc_start: 0.7559 (OUTLIER) cc_final: 0.6943 (mmp-170) REVERT: DI 66 ASP cc_start: 0.7947 (OUTLIER) cc_final: 0.7693 (m-30) REVERT: DL 69 GLU cc_start: 0.6930 (OUTLIER) cc_final: 0.6602 (tm-30) REVERT: DL 73 ASP cc_start: 0.7752 (m-30) cc_final: 0.7477 (m-30) REVERT: DM 66 ASP cc_start: 0.7972 (OUTLIER) cc_final: 0.7711 (m-30) REVERT: DM 94 LYS cc_start: 0.8053 (OUTLIER) cc_final: 0.7500 (mttp) REVERT: DN 90 ASN cc_start: 0.8153 (m-40) cc_final: 0.7925 (m110) REVERT: DO 3 ILE cc_start: 0.8999 (mt) cc_final: 0.8785 (mm) REVERT: DP 69 GLU cc_start: 0.7021 (OUTLIER) cc_final: 0.6701 (tm-30) REVERT: DP 70 ARG cc_start: 0.6586 (OUTLIER) cc_final: 0.6186 (ptt90) REVERT: DR 11 MET cc_start: 0.9154 (mtm) cc_final: 0.8831 (mtm) REVERT: DR 62 ARG cc_start: 0.7645 (mtt90) cc_final: 0.7350 (mmt180) REVERT: DS 4 MET cc_start: 0.8862 (OUTLIER) cc_final: 0.8399 (mmt) REVERT: DS 60 GLU cc_start: 0.8350 (OUTLIER) cc_final: 0.8130 (mm-30) REVERT: DU 66 ASP cc_start: 0.7945 (m-30) cc_final: 0.7627 (m-30) REVERT: DU 94 LYS cc_start: 0.8118 (OUTLIER) cc_final: 0.7629 (mttp) REVERT: DW 4 MET cc_start: 0.8914 (OUTLIER) cc_final: 0.8584 (mtp) REVERT: DW 60 GLU cc_start: 0.8175 (OUTLIER) cc_final: 0.7926 (mt-10) REVERT: DW 79 GLN cc_start: 0.7451 (mp10) cc_final: 0.7118 (mm110) REVERT: DX 53 GLU cc_start: 0.7883 (OUTLIER) cc_final: 0.7648 (pp20) REVERT: DX 83 ARG cc_start: 0.8175 (OUTLIER) cc_final: 0.7851 (ttt-90) REVERT: DY 66 ASP cc_start: 0.7936 (OUTLIER) cc_final: 0.7605 (m-30) REVERT: DZ 25 ASP cc_start: 0.8593 (t70) cc_final: 0.8286 (t70) REVERT: DZ 69 GLU cc_start: 0.7028 (pt0) cc_final: 0.6717 (pt0) REVERT: D0 4 MET cc_start: 0.8841 (OUTLIER) cc_final: 0.8331 (mmt) REVERT: D0 60 GLU cc_start: 0.8338 (OUTLIER) cc_final: 0.8113 (mm-30) REVERT: D1 69 GLU cc_start: 0.6846 (OUTLIER) cc_final: 0.6615 (tm-30) REVERT: D1 73 ASP cc_start: 0.7689 (OUTLIER) cc_final: 0.7454 (m-30) REVERT: D2 66 ASP cc_start: 0.7867 (OUTLIER) cc_final: 0.7456 (m-30) REVERT: D2 94 LYS cc_start: 0.7988 (OUTLIER) cc_final: 0.7491 (mttp) REVERT: D3 62 ARG cc_start: 0.7722 (mtt90) cc_final: 0.7257 (mmp-170) REVERT: D4 60 GLU cc_start: 0.8241 (OUTLIER) cc_final: 0.7961 (mt-10) REVERT: D4 79 GLN cc_start: 0.7418 (mp10) cc_final: 0.7107 (mm110) REVERT: D5 53 GLU cc_start: 0.7907 (OUTLIER) cc_final: 0.7687 (pp20) REVERT: D5 94 LYS cc_start: 0.7937 (OUTLIER) cc_final: 0.7626 (mptt) REVERT: D6 62 ARG cc_start: 0.8048 (mtm-85) cc_final: 0.7508 (mmp-170) REVERT: D6 66 ASP cc_start: 0.7963 (OUTLIER) cc_final: 0.7624 (m-30) REVERT: D9 69 GLU cc_start: 0.6945 (OUTLIER) cc_final: 0.6655 (tm-30) REVERT: EB 62 ARG cc_start: 0.7698 (mtt90) cc_final: 0.7307 (mmp-170) REVERT: ED 53 GLU cc_start: 0.7894 (OUTLIER) cc_final: 0.7607 (pp20) REVERT: ED 94 LYS cc_start: 0.7977 (OUTLIER) cc_final: 0.7203 (mptt) REVERT: EE 94 LYS cc_start: 0.8050 (OUTLIER) cc_final: 0.7428 (mttp) REVERT: EF 62 ARG cc_start: 0.7650 (mtt90) cc_final: 0.7093 (mmp-170) REVERT: EG 4 MET cc_start: 0.8747 (mmt) cc_final: 0.8401 (mtp) REVERT: EH 53 GLU cc_start: 0.7880 (OUTLIER) cc_final: 0.7560 (pp20) REVERT: EH 69 GLU cc_start: 0.6979 (OUTLIER) cc_final: 0.6571 (tm-30) REVERT: EH 94 LYS cc_start: 0.7968 (OUTLIER) cc_final: 0.7188 (mptt) REVERT: EI 62 ARG cc_start: 0.7518 (OUTLIER) cc_final: 0.6942 (mmp-170) REVERT: EL 53 GLU cc_start: 0.7910 (OUTLIER) cc_final: 0.7576 (pp20) REVERT: EL 69 GLU cc_start: 0.7008 (OUTLIER) cc_final: 0.6686 (tm-30) REVERT: EM 94 LYS cc_start: 0.8167 (OUTLIER) cc_final: 0.7928 (mttp) REVERT: EO 60 GLU cc_start: 0.8178 (OUTLIER) cc_final: 0.7941 (mt-10) REVERT: EO 79 GLN cc_start: 0.7459 (OUTLIER) cc_final: 0.7143 (mm110) REVERT: EP 53 GLU cc_start: 0.7903 (OUTLIER) cc_final: 0.7677 (pp20) REVERT: EP 62 ARG cc_start: 0.8689 (mtp-110) cc_final: 0.8414 (mtp-110) REVERT: EP 94 LYS cc_start: 0.7987 (OUTLIER) cc_final: 0.7722 (mptt) REVERT: EQ 53 GLU cc_start: 0.8106 (OUTLIER) cc_final: 0.7694 (mp0) REVERT: EQ 66 ASP cc_start: 0.7947 (OUTLIER) cc_final: 0.7601 (m-30) REVERT: ER 69 GLU cc_start: 0.7200 (pt0) cc_final: 0.6886 (pt0) REVERT: ES 3 ILE cc_start: 0.8999 (mt) cc_final: 0.8796 (mm) REVERT: ES 4 MET cc_start: 0.8839 (OUTLIER) cc_final: 0.7825 (mtt) REVERT: ES 65 LYS cc_start: 0.7860 (OUTLIER) cc_final: 0.7554 (mptp) REVERT: EU 94 LYS cc_start: 0.7855 (OUTLIER) cc_final: 0.7273 (mttp) REVERT: EV 62 ARG cc_start: 0.7679 (mtt90) cc_final: 0.7297 (mmp-170) REVERT: EW 4 MET cc_start: 0.8844 (OUTLIER) cc_final: 0.8381 (mmt) REVERT: EX 69 GLU cc_start: 0.6642 (OUTLIER) cc_final: 0.5722 (mm-30) REVERT: EY 66 ASP cc_start: 0.7955 (OUTLIER) cc_final: 0.7558 (m-30) REVERT: EY 94 LYS cc_start: 0.8022 (OUTLIER) cc_final: 0.7449 (mttp) REVERT: EZ 22 GLU cc_start: 0.8534 (OUTLIER) cc_final: 0.7685 (tm-30) REVERT: E0 79 GLN cc_start: 0.7478 (mp10) cc_final: 0.7139 (mm110) REVERT: E1 53 GLU cc_start: 0.7890 (OUTLIER) cc_final: 0.7665 (pp20) REVERT: E1 83 ARG cc_start: 0.8197 (OUTLIER) cc_final: 0.7876 (ttt-90) REVERT: E2 32 GLU cc_start: 0.7919 (tp30) cc_final: 0.7680 (tp30) REVERT: E2 66 ASP cc_start: 0.7961 (OUTLIER) cc_final: 0.7606 (m-30) REVERT: E4 4 MET cc_start: 0.8826 (OUTLIER) cc_final: 0.8515 (mtp) REVERT: E5 69 GLU cc_start: 0.6999 (OUTLIER) cc_final: 0.6648 (tm-30) REVERT: E6 94 LYS cc_start: 0.7839 (OUTLIER) cc_final: 0.7266 (mttp) REVERT: E7 62 ARG cc_start: 0.7676 (mtt90) cc_final: 0.7290 (mmp-170) outliers start: 986 outliers final: 411 residues processed: 4442 average time/residue: 2.4059 time to fit residues: 14498.2469 Evaluate side-chains 4584 residues out of total 15300 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 634 poor density : 3950 time to evaluate : 10.888 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 MET Chi-restraints excluded: chain A residue 28 TRP Chi-restraints excluded: chain A residue 30 LYS Chi-restraints excluded: chain A residue 44 CYS Chi-restraints excluded: chain A residue 60 GLU Chi-restraints excluded: chain C residue 53 GLU Chi-restraints excluded: chain C residue 69 GLU Chi-restraints excluded: chain D residue 48 VAL Chi-restraints excluded: chain D residue 58 ASN Chi-restraints excluded: chain D residue 66 ASP Chi-restraints excluded: chain D residue 94 LYS Chi-restraints excluded: chain E residue 34 ARG Chi-restraints excluded: chain E residue 86 SER Chi-restraints excluded: chain B residue 4 MET Chi-restraints excluded: chain B residue 44 CYS Chi-restraints excluded: chain F residue 70 ARG Chi-restraints excluded: chain F residue 94 LYS Chi-restraints excluded: chain G residue 58 ASN Chi-restraints excluded: chain G residue 84 VAL Chi-restraints excluded: chain G residue 94 LYS Chi-restraints excluded: chain H residue 47 THR Chi-restraints excluded: chain H residue 86 SER Chi-restraints excluded: chain I residue 4 MET Chi-restraints excluded: chain I residue 30 LYS Chi-restraints excluded: chain I residue 44 CYS Chi-restraints excluded: chain I residue 60 GLU Chi-restraints excluded: chain I residue 81 ASN Chi-restraints excluded: chain J residue 12 ILE Chi-restraints excluded: chain J residue 69 GLU Chi-restraints excluded: chain K residue 48 VAL Chi-restraints excluded: chain K residue 58 ASN Chi-restraints excluded: chain K residue 66 ASP Chi-restraints excluded: chain K residue 94 LYS Chi-restraints excluded: chain L residue 34 ARG Chi-restraints excluded: chain L residue 86 SER Chi-restraints excluded: chain M residue 44 CYS Chi-restraints excluded: chain N residue 48 VAL Chi-restraints excluded: chain N residue 69 GLU Chi-restraints excluded: chain O residue 32 GLU Chi-restraints excluded: chain O residue 48 VAL Chi-restraints excluded: chain O residue 94 LYS Chi-restraints excluded: chain P residue 47 THR Chi-restraints excluded: chain P residue 86 SER Chi-restraints excluded: chain Q residue 4 MET Chi-restraints excluded: chain Q residue 28 TRP Chi-restraints excluded: chain Q residue 30 LYS Chi-restraints excluded: chain Q residue 44 CYS Chi-restraints excluded: chain Q residue 65 LYS Chi-restraints excluded: chain R residue 69 GLU Chi-restraints excluded: chain S residue 58 ASN Chi-restraints excluded: chain S residue 62 ARG Chi-restraints excluded: chain S residue 66 ASP Chi-restraints excluded: chain S residue 94 LYS Chi-restraints excluded: chain T residue 47 THR Chi-restraints excluded: chain T residue 75 LEU Chi-restraints excluded: chain T residue 86 SER Chi-restraints excluded: chain U residue 4 MET Chi-restraints excluded: chain U residue 44 CYS Chi-restraints excluded: chain V residue 53 GLU Chi-restraints excluded: chain V residue 69 GLU Chi-restraints excluded: chain V residue 94 LYS Chi-restraints excluded: chain W residue 36 VAL Chi-restraints excluded: chain W residue 62 ARG Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 69 GLU Chi-restraints excluded: chain W residue 94 LYS Chi-restraints excluded: chain X residue 12 ILE Chi-restraints excluded: chain X residue 75 LEU Chi-restraints excluded: chain X residue 86 SER Chi-restraints excluded: chain Y residue 28 TRP Chi-restraints excluded: chain Y residue 44 CYS Chi-restraints excluded: chain Z residue 69 GLU Chi-restraints excluded: chain 0 residue 32 GLU Chi-restraints excluded: chain 0 residue 36 VAL Chi-restraints excluded: chain 0 residue 48 VAL Chi-restraints excluded: chain 0 residue 66 ASP Chi-restraints excluded: chain 0 residue 94 LYS Chi-restraints excluded: chain 1 residue 34 ARG Chi-restraints excluded: chain 1 residue 47 THR Chi-restraints excluded: chain 1 residue 75 LEU Chi-restraints excluded: chain 1 residue 86 SER Chi-restraints excluded: chain 2 residue 28 TRP Chi-restraints excluded: chain 2 residue 44 CYS Chi-restraints excluded: chain 2 residue 60 GLU Chi-restraints excluded: chain 3 residue 53 GLU Chi-restraints excluded: chain 3 residue 94 LYS Chi-restraints excluded: chain 4 residue 7 ILE Chi-restraints excluded: chain 4 residue 48 VAL Chi-restraints excluded: chain 4 residue 94 LYS Chi-restraints excluded: chain 5 residue 22 GLU Chi-restraints excluded: chain 5 residue 34 ARG Chi-restraints excluded: chain 5 residue 58 ASN Chi-restraints excluded: chain 5 residue 86 SER Chi-restraints excluded: chain 6 residue 4 MET Chi-restraints excluded: chain 6 residue 28 TRP Chi-restraints excluded: chain 6 residue 44 CYS Chi-restraints excluded: chain 6 residue 60 GLU Chi-restraints excluded: chain 7 residue 53 GLU Chi-restraints excluded: chain 7 residue 69 GLU Chi-restraints excluded: chain 8 residue 7 ILE Chi-restraints excluded: chain 8 residue 48 VAL Chi-restraints excluded: chain 8 residue 53 GLU Chi-restraints excluded: chain 9 residue 86 SER Chi-restraints excluded: chain a residue 28 TRP Chi-restraints excluded: chain a residue 44 CYS Chi-restraints excluded: chain a residue 60 GLU Chi-restraints excluded: chain b residue 48 VAL Chi-restraints excluded: chain b residue 53 GLU Chi-restraints excluded: chain b residue 69 GLU Chi-restraints excluded: chain c residue 7 ILE Chi-restraints excluded: chain c residue 48 VAL Chi-restraints excluded: chain d residue 86 SER Chi-restraints excluded: chain e residue 4 MET Chi-restraints excluded: chain e residue 28 TRP Chi-restraints excluded: chain e residue 44 CYS Chi-restraints excluded: chain e residue 60 GLU Chi-restraints excluded: chain f residue 53 GLU Chi-restraints excluded: chain f residue 69 GLU Chi-restraints excluded: chain f residue 83 ARG Chi-restraints excluded: chain g residue 48 VAL Chi-restraints excluded: chain g residue 58 ASN Chi-restraints excluded: chain g residue 66 ASP Chi-restraints excluded: chain h residue 34 ARG Chi-restraints excluded: chain h residue 86 SER Chi-restraints excluded: chain i residue 4 MET Chi-restraints excluded: chain i residue 44 CYS Chi-restraints excluded: chain i residue 60 GLU Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 69 GLU Chi-restraints excluded: chain j residue 83 ARG Chi-restraints excluded: chain k residue 32 GLU Chi-restraints excluded: chain k residue 36 VAL Chi-restraints excluded: chain k residue 48 VAL Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain l residue 34 ARG Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain l residue 86 SER Chi-restraints excluded: chain m residue 4 MET Chi-restraints excluded: chain m residue 44 CYS Chi-restraints excluded: chain n residue 39 GLN Chi-restraints excluded: chain n residue 69 GLU Chi-restraints excluded: chain n residue 70 ARG Chi-restraints excluded: chain o residue 48 VAL Chi-restraints excluded: chain o residue 58 ASN Chi-restraints excluded: chain o residue 94 LYS Chi-restraints excluded: chain p residue 47 THR Chi-restraints excluded: chain p residue 86 SER Chi-restraints excluded: chain q residue 30 LYS Chi-restraints excluded: chain q residue 44 CYS Chi-restraints excluded: chain r residue 66 ASP Chi-restraints excluded: chain r residue 94 LYS Chi-restraints excluded: chain s residue 48 VAL Chi-restraints excluded: chain s residue 62 ARG Chi-restraints excluded: chain s residue 66 ASP Chi-restraints excluded: chain s residue 94 LYS Chi-restraints excluded: chain t residue 34 ARG Chi-restraints excluded: chain t residue 75 LEU Chi-restraints excluded: chain t residue 86 SER Chi-restraints excluded: chain u residue 4 MET Chi-restraints excluded: chain u residue 30 LYS Chi-restraints excluded: chain u residue 44 CYS Chi-restraints excluded: chain u residue 51 LEU Chi-restraints excluded: chain u residue 60 GLU Chi-restraints excluded: chain w residue 32 GLU Chi-restraints excluded: chain w residue 36 VAL Chi-restraints excluded: chain w residue 62 ARG Chi-restraints excluded: chain w residue 66 ASP Chi-restraints excluded: chain w residue 94 LYS Chi-restraints excluded: chain x residue 34 ARG Chi-restraints excluded: chain x residue 70 ARG Chi-restraints excluded: chain x residue 86 SER Chi-restraints excluded: chain y residue 30 LYS Chi-restraints excluded: chain y residue 44 CYS Chi-restraints excluded: chain z residue 69 GLU Chi-restraints excluded: chain AA residue 32 GLU Chi-restraints excluded: chain AA residue 36 VAL Chi-restraints excluded: chain AA residue 66 ASP Chi-restraints excluded: chain AA residue 94 LYS Chi-restraints excluded: chain AB residue 75 LEU Chi-restraints excluded: chain AC residue 4 MET Chi-restraints excluded: chain AC residue 28 TRP Chi-restraints excluded: chain AC residue 44 CYS Chi-restraints excluded: chain AC residue 60 GLU Chi-restraints excluded: chain AD residue 70 ARG Chi-restraints excluded: chain AE residue 36 VAL Chi-restraints excluded: chain AE residue 58 ASN Chi-restraints excluded: chain AE residue 94 LYS Chi-restraints excluded: chain AF residue 47 THR Chi-restraints excluded: chain AF residue 86 SER Chi-restraints excluded: chain AG residue 4 MET Chi-restraints excluded: chain AG residue 30 LYS Chi-restraints excluded: chain AG residue 44 CYS Chi-restraints excluded: chain AG residue 60 GLU Chi-restraints excluded: chain AH residue 83 ARG Chi-restraints excluded: chain AI residue 58 ASN Chi-restraints excluded: chain AI residue 66 ASP Chi-restraints excluded: chain AJ residue 34 ARG Chi-restraints excluded: chain AJ residue 86 SER Chi-restraints excluded: chain AK residue 44 CYS Chi-restraints excluded: chain AK residue 65 LYS Chi-restraints excluded: chain AL residue 48 VAL Chi-restraints excluded: chain AL residue 66 ASP Chi-restraints excluded: chain AL residue 75 LEU Chi-restraints excluded: chain AM residue 48 VAL Chi-restraints excluded: chain AM residue 66 ASP Chi-restraints excluded: chain AN residue 47 THR Chi-restraints excluded: chain AN residue 86 SER Chi-restraints excluded: chain AO residue 4 MET Chi-restraints excluded: chain AO residue 30 LYS Chi-restraints excluded: chain AO residue 44 CYS Chi-restraints excluded: chain AO residue 60 GLU Chi-restraints excluded: chain AP residue 69 GLU Chi-restraints excluded: chain AQ residue 48 VAL Chi-restraints excluded: chain AQ residue 58 ASN Chi-restraints excluded: chain AQ residue 66 ASP Chi-restraints excluded: chain AR residue 34 ARG Chi-restraints excluded: chain AS residue 44 CYS Chi-restraints excluded: chain AS residue 60 GLU Chi-restraints excluded: chain AS residue 65 LYS Chi-restraints excluded: chain AT residue 12 ILE Chi-restraints excluded: chain AT residue 48 VAL Chi-restraints excluded: chain AT residue 53 GLU Chi-restraints excluded: chain AT residue 66 ASP Chi-restraints excluded: chain AT residue 83 ARG Chi-restraints excluded: chain AT residue 94 LYS Chi-restraints excluded: chain AU residue 12 ILE Chi-restraints excluded: chain AU residue 32 GLU Chi-restraints excluded: chain AU residue 36 VAL Chi-restraints excluded: chain AU residue 48 VAL Chi-restraints excluded: chain AU residue 53 GLU Chi-restraints excluded: chain AU residue 62 ARG Chi-restraints excluded: chain AU residue 66 ASP Chi-restraints excluded: chain AV residue 47 THR Chi-restraints excluded: chain AV residue 86 SER Chi-restraints excluded: chain AW residue 4 MET Chi-restraints excluded: chain AW residue 44 CYS Chi-restraints excluded: chain AX residue 69 GLU Chi-restraints excluded: chain AY residue 58 ASN Chi-restraints excluded: chain AY residue 94 LYS Chi-restraints excluded: chain AZ residue 47 THR Chi-restraints excluded: chain AZ residue 58 ASN Chi-restraints excluded: chain AZ residue 86 SER Chi-restraints excluded: chain A0 residue 28 TRP Chi-restraints excluded: chain A0 residue 44 CYS Chi-restraints excluded: chain A0 residue 60 GLU Chi-restraints excluded: chain A1 residue 53 GLU Chi-restraints excluded: chain A2 residue 7 ILE Chi-restraints excluded: chain A2 residue 48 VAL Chi-restraints excluded: chain A2 residue 58 ASN Chi-restraints excluded: chain A3 residue 86 SER Chi-restraints excluded: chain A4 residue 28 TRP Chi-restraints excluded: chain A4 residue 44 CYS Chi-restraints excluded: chain A4 residue 60 GLU Chi-restraints excluded: chain A5 residue 53 GLU Chi-restraints excluded: chain A5 residue 69 GLU Chi-restraints excluded: chain A6 residue 7 ILE Chi-restraints excluded: chain A6 residue 48 VAL Chi-restraints excluded: chain A7 residue 86 SER Chi-restraints excluded: chain A8 residue 28 TRP Chi-restraints excluded: chain A8 residue 44 CYS Chi-restraints excluded: chain A8 residue 60 GLU Chi-restraints excluded: chain A8 residue 65 LYS Chi-restraints excluded: chain A9 residue 53 GLU Chi-restraints excluded: chain A9 residue 69 GLU Chi-restraints excluded: chain A9 residue 94 LYS Chi-restraints excluded: chain BA residue 7 ILE Chi-restraints excluded: chain BA residue 36 VAL Chi-restraints excluded: chain BA residue 48 VAL Chi-restraints excluded: chain BA residue 94 LYS Chi-restraints excluded: chain BB residue 86 SER Chi-restraints excluded: chain BC residue 30 LYS Chi-restraints excluded: chain BC residue 44 CYS Chi-restraints excluded: chain BC residue 60 GLU Chi-restraints excluded: chain BD residue 48 VAL Chi-restraints excluded: chain BE residue 36 VAL Chi-restraints excluded: chain BE residue 48 VAL Chi-restraints excluded: chain BE residue 66 ASP Chi-restraints excluded: chain BF residue 47 THR Chi-restraints excluded: chain BF residue 86 SER Chi-restraints excluded: chain BG residue 4 MET Chi-restraints excluded: chain BG residue 30 LYS Chi-restraints excluded: chain BG residue 44 CYS Chi-restraints excluded: chain BG residue 60 GLU Chi-restraints excluded: chain BH residue 39 GLN Chi-restraints excluded: chain BH residue 70 ARG Chi-restraints excluded: chain BI residue 36 VAL Chi-restraints excluded: chain BI residue 84 VAL Chi-restraints excluded: chain BJ residue 47 THR Chi-restraints excluded: chain BK residue 44 CYS Chi-restraints excluded: chain BK residue 60 GLU Chi-restraints excluded: chain BL residue 53 GLU Chi-restraints excluded: chain BL residue 69 GLU Chi-restraints excluded: chain BM residue 48 VAL Chi-restraints excluded: chain BM residue 66 ASP Chi-restraints excluded: chain BM residue 94 LYS Chi-restraints excluded: chain BN residue 34 ARG Chi-restraints excluded: chain BN residue 86 SER Chi-restraints excluded: chain BO residue 4 MET Chi-restraints excluded: chain BO residue 28 TRP Chi-restraints excluded: chain BO residue 44 CYS Chi-restraints excluded: chain BO residue 60 GLU Chi-restraints excluded: chain BO residue 65 LYS Chi-restraints excluded: chain BO residue 81 ASN Chi-restraints excluded: chain BP residue 12 ILE Chi-restraints excluded: chain BP residue 48 VAL Chi-restraints excluded: chain BQ residue 36 VAL Chi-restraints excluded: chain BQ residue 48 VAL Chi-restraints excluded: chain BQ residue 66 ASP Chi-restraints excluded: chain BR residue 34 ARG Chi-restraints excluded: chain BR residue 86 SER Chi-restraints excluded: chain BS residue 44 CYS Chi-restraints excluded: chain BT residue 69 GLU Chi-restraints excluded: chain BU residue 36 VAL Chi-restraints excluded: chain BU residue 58 ASN Chi-restraints excluded: chain BU residue 84 VAL Chi-restraints excluded: chain BV residue 47 THR Chi-restraints excluded: chain BV residue 58 ASN Chi-restraints excluded: chain BV residue 70 ARG Chi-restraints excluded: chain BV residue 86 SER Chi-restraints excluded: chain BW residue 30 LYS Chi-restraints excluded: chain BW residue 44 CYS Chi-restraints excluded: chain BW residue 60 GLU Chi-restraints excluded: chain BX residue 53 GLU Chi-restraints excluded: chain BX residue 69 GLU Chi-restraints excluded: chain BX residue 73 ASP Chi-restraints excluded: chain BY residue 48 VAL Chi-restraints excluded: chain BY residue 58 ASN Chi-restraints excluded: chain BY residue 66 ASP Chi-restraints excluded: chain BY residue 94 LYS Chi-restraints excluded: chain BZ residue 34 ARG Chi-restraints excluded: chain BZ residue 86 SER Chi-restraints excluded: chain B0 residue 4 MET Chi-restraints excluded: chain B0 residue 44 CYS Chi-restraints excluded: chain B0 residue 48 ASP Chi-restraints excluded: chain B0 residue 65 LYS Chi-restraints excluded: chain B1 residue 69 GLU Chi-restraints excluded: chain B1 residue 70 ARG Chi-restraints excluded: chain B2 residue 36 VAL Chi-restraints excluded: chain B2 residue 58 ASN Chi-restraints excluded: chain B2 residue 84 VAL Chi-restraints excluded: chain B2 residue 94 LYS Chi-restraints excluded: chain B3 residue 34 ARG Chi-restraints excluded: chain B3 residue 47 THR Chi-restraints excluded: chain B3 residue 86 SER Chi-restraints excluded: chain B4 residue 4 MET Chi-restraints excluded: chain B4 residue 28 TRP Chi-restraints excluded: chain B4 residue 30 LYS Chi-restraints excluded: chain B4 residue 44 CYS Chi-restraints excluded: chain B4 residue 60 GLU Chi-restraints excluded: chain B4 residue 65 LYS Chi-restraints excluded: chain B4 residue 81 ASN Chi-restraints excluded: chain B5 residue 69 GLU Chi-restraints excluded: chain B5 residue 83 ARG Chi-restraints excluded: chain B6 residue 58 ASN Chi-restraints excluded: chain B6 residue 66 ASP Chi-restraints excluded: chain B7 residue 34 ARG Chi-restraints excluded: chain B7 residue 86 SER Chi-restraints excluded: chain B8 residue 28 TRP Chi-restraints excluded: chain B8 residue 44 CYS Chi-restraints excluded: chain B8 residue 60 GLU Chi-restraints excluded: chain B9 residue 48 VAL Chi-restraints excluded: chain B9 residue 53 GLU Chi-restraints excluded: chain B9 residue 69 GLU Chi-restraints excluded: chain B9 residue 83 ARG Chi-restraints excluded: chain CA residue 36 VAL Chi-restraints excluded: chain CA residue 48 VAL Chi-restraints excluded: chain CA residue 62 ARG Chi-restraints excluded: chain CA residue 66 ASP Chi-restraints excluded: chain CB residue 47 THR Chi-restraints excluded: chain CC residue 28 TRP Chi-restraints excluded: chain CC residue 30 LYS Chi-restraints excluded: chain CC residue 44 CYS Chi-restraints excluded: chain CD residue 69 GLU Chi-restraints excluded: chain CE residue 12 ILE Chi-restraints excluded: chain CE residue 36 VAL Chi-restraints excluded: chain CE residue 48 VAL Chi-restraints excluded: chain CE residue 66 ASP Chi-restraints excluded: chain CE residue 94 LYS Chi-restraints excluded: chain CF residue 34 ARG Chi-restraints excluded: chain CF residue 75 LEU Chi-restraints excluded: chain CF residue 86 SER Chi-restraints excluded: chain CG residue 30 LYS Chi-restraints excluded: chain CH residue 69 GLU Chi-restraints excluded: chain CH residue 94 LYS Chi-restraints excluded: chain CI residue 36 VAL Chi-restraints excluded: chain CI residue 62 ARG Chi-restraints excluded: chain CI residue 66 ASP Chi-restraints excluded: chain CJ residue 34 ARG Chi-restraints excluded: chain CJ residue 70 ARG Chi-restraints excluded: chain CJ residue 75 LEU Chi-restraints excluded: chain CJ residue 86 SER Chi-restraints excluded: chain CK residue 28 TRP Chi-restraints excluded: chain CK residue 30 LYS Chi-restraints excluded: chain CK residue 44 CYS Chi-restraints excluded: chain CL residue 69 GLU Chi-restraints excluded: chain CL residue 83 ARG Chi-restraints excluded: chain CM residue 32 GLU Chi-restraints excluded: chain CM residue 36 VAL Chi-restraints excluded: chain CM residue 48 VAL Chi-restraints excluded: chain CM residue 58 ASN Chi-restraints excluded: chain CM residue 62 ARG Chi-restraints excluded: chain CN residue 75 LEU Chi-restraints excluded: chain CO residue 28 TRP Chi-restraints excluded: chain CO residue 44 CYS Chi-restraints excluded: chain CP residue 53 GLU Chi-restraints excluded: chain CP residue 69 GLU Chi-restraints excluded: chain CQ residue 7 ILE Chi-restraints excluded: chain CQ residue 48 VAL Chi-restraints excluded: chain CR residue 58 ASN Chi-restraints excluded: chain CR residue 70 ARG Chi-restraints excluded: chain CR residue 86 SER Chi-restraints excluded: chain CS residue 19 MET Chi-restraints excluded: chain CS residue 28 TRP Chi-restraints excluded: chain CS residue 44 CYS Chi-restraints excluded: chain CS residue 60 GLU Chi-restraints excluded: chain CT residue 53 GLU Chi-restraints excluded: chain CT residue 69 GLU Chi-restraints excluded: chain CU residue 7 ILE Chi-restraints excluded: chain CU residue 48 VAL Chi-restraints excluded: chain CU residue 62 ARG Chi-restraints excluded: chain CV residue 58 ASN Chi-restraints excluded: chain CV residue 84 VAL Chi-restraints excluded: chain CW residue 28 TRP Chi-restraints excluded: chain CW residue 30 LYS Chi-restraints excluded: chain CW residue 44 CYS Chi-restraints excluded: chain CW residue 60 GLU Chi-restraints excluded: chain CX residue 48 VAL Chi-restraints excluded: chain CX residue 53 GLU Chi-restraints excluded: chain CX residue 69 GLU Chi-restraints excluded: chain CY residue 7 ILE Chi-restraints excluded: chain CY residue 48 VAL Chi-restraints excluded: chain CZ residue 58 ASN Chi-restraints excluded: chain CZ residue 86 SER Chi-restraints excluded: chain C0 residue 4 MET Chi-restraints excluded: chain C0 residue 30 LYS Chi-restraints excluded: chain C0 residue 44 CYS Chi-restraints excluded: chain C0 residue 60 GLU Chi-restraints excluded: chain C1 residue 69 GLU Chi-restraints excluded: chain C2 residue 48 VAL Chi-restraints excluded: chain C2 residue 58 ASN Chi-restraints excluded: chain C2 residue 66 ASP Chi-restraints excluded: chain C2 residue 94 LYS Chi-restraints excluded: chain C3 residue 34 ARG Chi-restraints excluded: chain C3 residue 86 SER Chi-restraints excluded: chain C4 residue 44 CYS Chi-restraints excluded: chain C5 residue 48 VAL Chi-restraints excluded: chain C5 residue 66 ASP Chi-restraints excluded: chain C5 residue 69 GLU Chi-restraints excluded: chain C6 residue 32 GLU Chi-restraints excluded: chain C6 residue 48 VAL Chi-restraints excluded: chain C6 residue 66 ASP Chi-restraints excluded: chain C7 residue 47 THR Chi-restraints excluded: chain C7 residue 86 SER Chi-restraints excluded: chain C8 residue 4 MET Chi-restraints excluded: chain C8 residue 44 CYS Chi-restraints excluded: chain C9 residue 69 GLU Chi-restraints excluded: chain DA residue 36 VAL Chi-restraints excluded: chain DA residue 48 VAL Chi-restraints excluded: chain DA residue 58 ASN Chi-restraints excluded: chain DB residue 47 THR Chi-restraints excluded: chain DB residue 86 SER Chi-restraints excluded: chain DC residue 4 MET Chi-restraints excluded: chain DC residue 28 TRP Chi-restraints excluded: chain DC residue 30 LYS Chi-restraints excluded: chain DC residue 44 CYS Chi-restraints excluded: chain DD residue 69 GLU Chi-restraints excluded: chain DE residue 32 GLU Chi-restraints excluded: chain DE residue 36 VAL Chi-restraints excluded: chain DE residue 48 VAL Chi-restraints excluded: chain DE residue 53 GLU Chi-restraints excluded: chain DE residue 66 ASP Chi-restraints excluded: chain DE residue 94 LYS Chi-restraints excluded: chain DF residue 34 ARG Chi-restraints excluded: chain DF residue 86 SER Chi-restraints excluded: chain DG residue 28 TRP Chi-restraints excluded: chain DG residue 30 LYS Chi-restraints excluded: chain DG residue 44 CYS Chi-restraints excluded: chain DG residue 60 GLU Chi-restraints excluded: chain DH residue 69 GLU Chi-restraints excluded: chain DI residue 12 ILE Chi-restraints excluded: chain DI residue 32 GLU Chi-restraints excluded: chain DI residue 36 VAL Chi-restraints excluded: chain DI residue 48 VAL Chi-restraints excluded: chain DI residue 58 ASN Chi-restraints excluded: chain DI residue 62 ARG Chi-restraints excluded: chain DI residue 66 ASP Chi-restraints excluded: chain DJ residue 34 ARG Chi-restraints excluded: chain DJ residue 75 LEU Chi-restraints excluded: chain DK residue 28 TRP Chi-restraints excluded: chain DK residue 30 LYS Chi-restraints excluded: chain DK residue 44 CYS Chi-restraints excluded: chain DL residue 69 GLU Chi-restraints excluded: chain DM residue 36 VAL Chi-restraints excluded: chain DM residue 66 ASP Chi-restraints excluded: chain DM residue 94 LYS Chi-restraints excluded: chain DN residue 34 ARG Chi-restraints excluded: chain DN residue 75 LEU Chi-restraints excluded: chain DO residue 44 CYS Chi-restraints excluded: chain DP residue 69 GLU Chi-restraints excluded: chain DP residue 70 ARG Chi-restraints excluded: chain DQ residue 36 VAL Chi-restraints excluded: chain DQ residue 58 ASN Chi-restraints excluded: chain DR residue 47 THR Chi-restraints excluded: chain DR residue 86 SER Chi-restraints excluded: chain DS residue 4 MET Chi-restraints excluded: chain DS residue 28 TRP Chi-restraints excluded: chain DS residue 44 CYS Chi-restraints excluded: chain DS residue 60 GLU Chi-restraints excluded: chain DT residue 83 ARG Chi-restraints excluded: chain DU residue 48 VAL Chi-restraints excluded: chain DU residue 58 ASN Chi-restraints excluded: chain DU residue 94 LYS Chi-restraints excluded: chain DV residue 34 ARG Chi-restraints excluded: chain DW residue 4 MET Chi-restraints excluded: chain DW residue 44 CYS Chi-restraints excluded: chain DW residue 60 GLU Chi-restraints excluded: chain DW residue 65 LYS Chi-restraints excluded: chain DX residue 48 VAL Chi-restraints excluded: chain DX residue 53 GLU Chi-restraints excluded: chain DX residue 83 ARG Chi-restraints excluded: chain DY residue 36 VAL Chi-restraints excluded: chain DY residue 48 VAL Chi-restraints excluded: chain DY residue 66 ASP Chi-restraints excluded: chain DZ residue 47 THR Chi-restraints excluded: chain DZ residue 86 SER Chi-restraints excluded: chain D0 residue 4 MET Chi-restraints excluded: chain D0 residue 44 CYS Chi-restraints excluded: chain D0 residue 60 GLU Chi-restraints excluded: chain D1 residue 69 GLU Chi-restraints excluded: chain D1 residue 73 ASP Chi-restraints excluded: chain D1 residue 75 LEU Chi-restraints excluded: chain D1 residue 83 ARG Chi-restraints excluded: chain D2 residue 48 VAL Chi-restraints excluded: chain D2 residue 58 ASN Chi-restraints excluded: chain D2 residue 66 ASP Chi-restraints excluded: chain D2 residue 94 LYS Chi-restraints excluded: chain D3 residue 34 ARG Chi-restraints excluded: chain D3 residue 86 SER Chi-restraints excluded: chain D4 residue 44 CYS Chi-restraints excluded: chain D4 residue 60 GLU Chi-restraints excluded: chain D4 residue 65 LYS Chi-restraints excluded: chain D5 residue 48 VAL Chi-restraints excluded: chain D5 residue 53 GLU Chi-restraints excluded: chain D5 residue 94 LYS Chi-restraints excluded: chain D6 residue 36 VAL Chi-restraints excluded: chain D6 residue 58 ASN Chi-restraints excluded: chain D6 residue 66 ASP Chi-restraints excluded: chain D7 residue 47 THR Chi-restraints excluded: chain D8 residue 4 MET Chi-restraints excluded: chain D8 residue 44 CYS Chi-restraints excluded: chain D8 residue 65 LYS Chi-restraints excluded: chain D9 residue 69 GLU Chi-restraints excluded: chain EA residue 36 VAL Chi-restraints excluded: chain EA residue 84 VAL Chi-restraints excluded: chain EB residue 47 THR Chi-restraints excluded: chain EB residue 86 SER Chi-restraints excluded: chain EC residue 28 TRP Chi-restraints excluded: chain EC residue 44 CYS Chi-restraints excluded: chain ED residue 53 GLU Chi-restraints excluded: chain ED residue 69 GLU Chi-restraints excluded: chain ED residue 94 LYS Chi-restraints excluded: chain EE residue 7 ILE Chi-restraints excluded: chain EE residue 48 VAL Chi-restraints excluded: chain EE residue 94 LYS Chi-restraints excluded: chain EF residue 84 VAL Chi-restraints excluded: chain EF residue 86 SER Chi-restraints excluded: chain EG residue 28 TRP Chi-restraints excluded: chain EG residue 44 CYS Chi-restraints excluded: chain EG residue 60 GLU Chi-restraints excluded: chain EH residue 53 GLU Chi-restraints excluded: chain EH residue 69 GLU Chi-restraints excluded: chain EH residue 94 LYS Chi-restraints excluded: chain EI residue 48 VAL Chi-restraints excluded: chain EI residue 62 ARG Chi-restraints excluded: chain EI residue 84 VAL Chi-restraints excluded: chain EJ residue 86 SER Chi-restraints excluded: chain EK residue 28 TRP Chi-restraints excluded: chain EK residue 44 CYS Chi-restraints excluded: chain EK residue 60 GLU Chi-restraints excluded: chain EL residue 53 GLU Chi-restraints excluded: chain EL residue 69 GLU Chi-restraints excluded: chain EM residue 7 ILE Chi-restraints excluded: chain EM residue 48 VAL Chi-restraints excluded: chain EM residue 94 LYS Chi-restraints excluded: chain EN residue 58 ASN Chi-restraints excluded: chain EO residue 44 CYS Chi-restraints excluded: chain EO residue 60 GLU Chi-restraints excluded: chain EO residue 65 LYS Chi-restraints excluded: chain EO residue 79 GLN Chi-restraints excluded: chain EO residue 81 ASN Chi-restraints excluded: chain EP residue 48 VAL Chi-restraints excluded: chain EP residue 53 GLU Chi-restraints excluded: chain EP residue 94 LYS Chi-restraints excluded: chain EQ residue 12 ILE Chi-restraints excluded: chain EQ residue 48 VAL Chi-restraints excluded: chain EQ residue 53 GLU Chi-restraints excluded: chain EQ residue 66 ASP Chi-restraints excluded: chain ER residue 34 ARG Chi-restraints excluded: chain ES residue 4 MET Chi-restraints excluded: chain ES residue 44 CYS Chi-restraints excluded: chain ES residue 65 LYS Chi-restraints excluded: chain EU residue 36 VAL Chi-restraints excluded: chain EU residue 48 VAL Chi-restraints excluded: chain EU residue 58 ASN Chi-restraints excluded: chain EU residue 94 LYS Chi-restraints excluded: chain EV residue 47 THR Chi-restraints excluded: chain EW residue 4 MET Chi-restraints excluded: chain EW residue 44 CYS Chi-restraints excluded: chain EX residue 69 GLU Chi-restraints excluded: chain EY residue 48 VAL Chi-restraints excluded: chain EY residue 58 ASN Chi-restraints excluded: chain EY residue 66 ASP Chi-restraints excluded: chain EY residue 94 LYS Chi-restraints excluded: chain EZ residue 7 ILE Chi-restraints excluded: chain EZ residue 22 GLU Chi-restraints excluded: chain EZ residue 34 ARG Chi-restraints excluded: chain EZ residue 86 SER Chi-restraints excluded: chain E0 residue 28 TRP Chi-restraints excluded: chain E0 residue 44 CYS Chi-restraints excluded: chain E1 residue 53 GLU Chi-restraints excluded: chain E1 residue 83 ARG Chi-restraints excluded: chain E2 residue 36 VAL Chi-restraints excluded: chain E2 residue 48 VAL Chi-restraints excluded: chain E2 residue 66 ASP Chi-restraints excluded: chain E3 residue 47 THR Chi-restraints excluded: chain E3 residue 86 SER Chi-restraints excluded: chain E4 residue 4 MET Chi-restraints excluded: chain E4 residue 44 CYS Chi-restraints excluded: chain E5 residue 69 GLU Chi-restraints excluded: chain E6 residue 36 VAL Chi-restraints excluded: chain E6 residue 58 ASN Chi-restraints excluded: chain E6 residue 94 LYS Chi-restraints excluded: chain E7 residue 47 THR Chi-restraints excluded: chain E7 residue 86 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2100 random chunks: chunk 1690 optimal weight: 0.9990 chunk 1152 optimal weight: 6.9990 chunk 29 optimal weight: 0.5980 chunk 1511 optimal weight: 5.9990 chunk 837 optimal weight: 10.0000 chunk 1732 optimal weight: 10.0000 chunk 1403 optimal weight: 6.9990 chunk 2 optimal weight: 4.9990 chunk 1036 optimal weight: 9.9990 chunk 1821 optimal weight: 3.9990 chunk 512 optimal weight: 9.9990 overall best weight: 3.3188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 79 HIS B 79 GLN I 79 GLN M 79 GLN O 58 ASN U 79 GLN Y 79 GLN 2 79 GLN e 79 GLN i 21 HIS i 36 GLN m 79 GLN u 79 GLN y 79 GLN AG 79 GLN AK 21 HIS AK 36 GLN AM 58 ASN AO 79 GLN AS 21 HIS AS 36 GLN AU 58 ASN AZ 58 ASN A0 79 GLN A9 90 ASN BC 36 GLN BG 79 GLN BH 90 ASN BK 79 GLN BO 36 GLN BQ 58 ASN BS 36 GLN BS 79 GLN BW 79 GLN B0 79 GLN B1 90 ASN B4 79 GLN B8 21 HIS B8 36 GLN CG 79 GLN CL 79 HIS C4 21 HIS C4 36 GLN C6 58 ASN C8 79 GLN C9 90 ASN DO 36 GLN DO 79 GLN DP 90 ASN DW 21 HIS DW 36 GLN DY 58 ASN D0 79 GLN D4 21 HIS D4 36 GLN D8 79 GLN D9 79 HIS EC 21 HIS EG 81 ASN EK 21 HIS EK 79 GLN EO 21 HIS EO 36 GLN EO 79 GLN EQ 58 ASN ES 79 GLN ET 58 ASN EW 79 GLN EX 90 ASN E0 21 HIS E4 79 GLN Total number of N/Q/H flips: 71 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8639 moved from start: 0.2253 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 156540 Z= 0.265 Angle : 0.592 7.594 212400 Z= 0.314 Chirality : 0.043 0.174 25500 Planarity : 0.004 0.037 27960 Dihedral : 6.119 179.976 22860 Min Nonbonded Distance : 2.129 Molprobity Statistics. All-atom Clashscore : 9.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.91 % Favored : 99.09 % Rotamer: Outliers : 5.83 % Allowed : 21.10 % Favored : 73.07 % 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: 0.02 (0.06), residues: 20940 helix: 0.39 (0.06), residues: 7080 sheet: 1.22 (0.07), residues: 5040 loop : -0.98 (0.06), residues: 8820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRPEG 28 HIS 0.005 0.001 HIS C 79 PHE 0.006 0.001 PHEAF 40 TYR 0.013 0.002 TYR g 45 ARG 0.008 0.001 ARGB3 70 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 41880 Ramachandran restraints generated. 20940 Oldfield, 0 Emsley, 20940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 41880 Ramachandran restraints generated. 20940 Oldfield, 0 Emsley, 20940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4950 residues out of total 15300 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 892 poor density : 4058 time to evaluate : 11.083 Fit side-chains revert: symmetry clash REVERT: C 53 GLU cc_start: 0.7859 (OUTLIER) cc_final: 0.7583 (pp20) REVERT: C 69 GLU cc_start: 0.6904 (OUTLIER) cc_final: 0.6650 (tm-30) REVERT: C 73 ASP cc_start: 0.7555 (OUTLIER) cc_final: 0.7286 (m-30) REVERT: D 66 ASP cc_start: 0.7882 (OUTLIER) cc_final: 0.7423 (m-30) REVERT: D 94 LYS cc_start: 0.7992 (OUTLIER) cc_final: 0.7469 (mttp) REVERT: B 4 MET cc_start: 0.8789 (OUTLIER) cc_final: 0.7730 (mtt) REVERT: F 69 GLU cc_start: 0.6754 (tm-30) cc_final: 0.6426 (tm-30) REVERT: G 94 LYS cc_start: 0.7823 (OUTLIER) cc_final: 0.7260 (mttp) REVERT: H 62 ARG cc_start: 0.7754 (mtt90) cc_final: 0.7343 (mmp-170) REVERT: I 4 MET cc_start: 0.8815 (OUTLIER) cc_final: 0.8289 (mmt) REVERT: J 53 GLU cc_start: 0.7846 (OUTLIER) cc_final: 0.7640 (pp20) REVERT: J 69 GLU cc_start: 0.6641 (OUTLIER) cc_final: 0.5511 (mm-30) REVERT: K 66 ASP cc_start: 0.7900 (OUTLIER) cc_final: 0.7451 (m-30) REVERT: K 94 LYS cc_start: 0.8038 (OUTLIER) cc_final: 0.7507 (mttp) REVERT: N 53 GLU cc_start: 0.7895 (OUTLIER) cc_final: 0.7633 (pp20) REVERT: N 70 ARG cc_start: 0.6528 (OUTLIER) cc_final: 0.6301 (ptt90) REVERT: O 94 LYS cc_start: 0.7984 (OUTLIER) cc_final: 0.7509 (mttp) REVERT: P 25 ASP cc_start: 0.8520 (t70) cc_final: 0.8272 (t70) REVERT: P 69 GLU cc_start: 0.7091 (pt0) cc_final: 0.6782 (pt0) REVERT: Q 4 MET cc_start: 0.8823 (OUTLIER) cc_final: 0.8597 (mtp) REVERT: Q 65 LYS cc_start: 0.7891 (OUTLIER) cc_final: 0.7678 (mptm) REVERT: R 69 GLU cc_start: 0.6840 (OUTLIER) cc_final: 0.6523 (tm-30) REVERT: S 58 ASN cc_start: 0.8574 (OUTLIER) cc_final: 0.8278 (m-40) REVERT: S 62 ARG cc_start: 0.7557 (OUTLIER) cc_final: 0.6919 (mmp-170) REVERT: S 66 ASP cc_start: 0.7924 (OUTLIER) cc_final: 0.7654 (m-30) REVERT: S 94 LYS cc_start: 0.7941 (OUTLIER) cc_final: 0.7467 (mttp) REVERT: U 4 MET cc_start: 0.8803 (mmt) cc_final: 0.8577 (mtp) REVERT: V 53 GLU cc_start: 0.7889 (OUTLIER) cc_final: 0.7637 (pp20) REVERT: V 62 ARG cc_start: 0.8796 (mtp-110) cc_final: 0.8416 (mtp-110) REVERT: V 69 GLU cc_start: 0.7020 (OUTLIER) cc_final: 0.6816 (tm-30) REVERT: V 94 LYS cc_start: 0.7814 (OUTLIER) cc_final: 0.7396 (mptt) REVERT: W 35 LEU cc_start: 0.8760 (tp) cc_final: 0.8539 (tm) REVERT: W 62 ARG cc_start: 0.7517 (OUTLIER) cc_final: 0.6910 (mmp-170) REVERT: W 66 ASP cc_start: 0.7856 (OUTLIER) cc_final: 0.7572 (m-30) REVERT: W 69 GLU cc_start: 0.6617 (OUTLIER) cc_final: 0.6329 (tm-30) REVERT: Y 4 MET cc_start: 0.8829 (mmt) cc_final: 0.8584 (mtp) REVERT: Y 79 GLN cc_start: 0.7512 (mm-40) cc_final: 0.7299 (mp10) REVERT: Z 69 GLU cc_start: 0.6892 (OUTLIER) cc_final: 0.6563 (tm-30) REVERT: 0 58 ASN cc_start: 0.8569 (OUTLIER) cc_final: 0.8280 (m-40) REVERT: 0 94 LYS cc_start: 0.8073 (OUTLIER) cc_final: 0.7557 (mttp) REVERT: 2 4 MET cc_start: 0.8738 (mmt) cc_final: 0.8399 (mtp) REVERT: 3 53 GLU cc_start: 0.7834 (OUTLIER) cc_final: 0.7443 (pp20) REVERT: 3 62 ARG cc_start: 0.8634 (mtp85) cc_final: 0.8348 (mtp85) REVERT: 4 94 LYS cc_start: 0.8008 (OUTLIER) cc_final: 0.7711 (mttm) REVERT: 5 22 GLU cc_start: 0.8509 (OUTLIER) cc_final: 0.7711 (tm-30) REVERT: 6 4 MET cc_start: 0.8736 (mmt) cc_final: 0.8438 (mtp) REVERT: 7 53 GLU cc_start: 0.7840 (OUTLIER) cc_final: 0.7437 (pp20) REVERT: 7 83 ARG cc_start: 0.8140 (OUTLIER) cc_final: 0.7812 (ttm-80) REVERT: 7 94 LYS cc_start: 0.8008 (OUTLIER) cc_final: 0.7237 (mptt) REVERT: 8 53 GLU cc_start: 0.8049 (OUTLIER) cc_final: 0.7723 (mm-30) REVERT: 8 62 ARG cc_start: 0.7786 (mtp85) cc_final: 0.7583 (mmp-170) REVERT: a 4 MET cc_start: 0.8732 (OUTLIER) cc_final: 0.8367 (mtp) REVERT: b 53 GLU cc_start: 0.7835 (OUTLIER) cc_final: 0.7417 (pp20) REVERT: b 69 GLU cc_start: 0.6976 (OUTLIER) cc_final: 0.6703 (tm-30) REVERT: b 73 ASP cc_start: 0.7914 (m-30) cc_final: 0.7682 (m-30) REVERT: d 69 GLU cc_start: 0.7071 (pt0) cc_final: 0.6770 (pt0) REVERT: e 4 MET cc_start: 0.8784 (OUTLIER) cc_final: 0.8264 (mmt) REVERT: f 69 GLU cc_start: 0.6728 (OUTLIER) cc_final: 0.5563 (mm-30) REVERT: f 73 ASP cc_start: 0.7591 (OUTLIER) cc_final: 0.7368 (m-30) REVERT: g 66 ASP cc_start: 0.7849 (OUTLIER) cc_final: 0.7382 (m-30) REVERT: i 4 MET cc_start: 0.8890 (OUTLIER) cc_final: 0.8601 (mtp) REVERT: i 60 GLU cc_start: 0.8135 (OUTLIER) cc_final: 0.7863 (mt-10) REVERT: i 79 GLN cc_start: 0.7471 (mp10) cc_final: 0.7130 (mm110) REVERT: j 53 GLU cc_start: 0.7907 (OUTLIER) cc_final: 0.7690 (pp20) REVERT: j 83 ARG cc_start: 0.8095 (OUTLIER) cc_final: 0.7798 (ttm-80) REVERT: k 66 ASP cc_start: 0.7928 (OUTLIER) cc_final: 0.7612 (m-30) REVERT: l 25 ASP cc_start: 0.8553 (t70) cc_final: 0.8307 (t70) REVERT: l 69 GLU cc_start: 0.7166 (pt0) cc_final: 0.6776 (pt0) REVERT: m 4 MET cc_start: 0.8811 (OUTLIER) cc_final: 0.7731 (mtt) REVERT: m 28 TRP cc_start: 0.9214 (OUTLIER) cc_final: 0.8786 (p90) REVERT: n 39 GLN cc_start: 0.8711 (OUTLIER) cc_final: 0.7925 (tm-30) REVERT: n 69 GLU cc_start: 0.6903 (OUTLIER) cc_final: 0.6638 (tm-30) REVERT: n 70 ARG cc_start: 0.6606 (OUTLIER) cc_final: 0.6115 (ptt90) REVERT: o 94 LYS cc_start: 0.7841 (OUTLIER) cc_final: 0.7286 (mttp) REVERT: p 62 ARG cc_start: 0.7665 (mtt90) cc_final: 0.7252 (mmp-170) REVERT: q 4 MET cc_start: 0.8801 (OUTLIER) cc_final: 0.8578 (mtp) REVERT: r 73 ASP cc_start: 0.7625 (m-30) cc_final: 0.7415 (m-30) REVERT: r 94 LYS cc_start: 0.7833 (OUTLIER) cc_final: 0.7392 (mptt) REVERT: s 62 ARG cc_start: 0.7544 (OUTLIER) cc_final: 0.6920 (mmp-170) REVERT: s 66 ASP cc_start: 0.7896 (OUTLIER) cc_final: 0.7620 (m-30) REVERT: s 94 LYS cc_start: 0.8050 (OUTLIER) cc_final: 0.7555 (mttp) REVERT: u 60 GLU cc_start: 0.8220 (OUTLIER) cc_final: 0.7961 (mt-10) REVERT: w 62 ARG cc_start: 0.7527 (OUTLIER) cc_final: 0.6899 (mmp-170) REVERT: w 66 ASP cc_start: 0.7932 (OUTLIER) cc_final: 0.7651 (m-30) REVERT: x 70 ARG cc_start: 0.7321 (OUTLIER) cc_final: 0.7088 (mtp180) REVERT: y 4 MET cc_start: 0.8802 (mmt) cc_final: 0.8579 (mtp) REVERT: y 65 LYS cc_start: 0.7869 (OUTLIER) cc_final: 0.7614 (mptt) REVERT: z 69 GLU cc_start: 0.6851 (OUTLIER) cc_final: 0.6558 (tm-30) REVERT: z 73 ASP cc_start: 0.7679 (m-30) cc_final: 0.7465 (m-30) REVERT: AA 66 ASP cc_start: 0.7894 (OUTLIER) cc_final: 0.7643 (m-30) REVERT: AA 94 LYS cc_start: 0.7926 (OUTLIER) cc_final: 0.7452 (mttp) REVERT: AB 34 ARG cc_start: 0.8087 (OUTLIER) cc_final: 0.7769 (ptt90) REVERT: AC 4 MET cc_start: 0.8810 (OUTLIER) cc_final: 0.7725 (mtt) REVERT: AC 60 GLU cc_start: 0.8100 (OUTLIER) cc_final: 0.7793 (mt-10) REVERT: AD 69 GLU cc_start: 0.6704 (tm-30) cc_final: 0.6377 (tm-30) REVERT: AE 94 LYS cc_start: 0.7832 (OUTLIER) cc_final: 0.7293 (mttp) REVERT: AF 62 ARG cc_start: 0.7684 (mtt90) cc_final: 0.7314 (mmp-170) REVERT: AG 4 MET cc_start: 0.8811 (OUTLIER) cc_final: 0.8502 (mmt) REVERT: AH 73 ASP cc_start: 0.7547 (OUTLIER) cc_final: 0.7310 (m-30) REVERT: AI 66 ASP cc_start: 0.7858 (OUTLIER) cc_final: 0.7410 (m-30) REVERT: AJ 69 GLU cc_start: 0.7092 (pt0) cc_final: 0.6770 (pt0) REVERT: AK 79 GLN cc_start: 0.7349 (mp10) cc_final: 0.7032 (mm110) REVERT: AL 53 GLU cc_start: 0.7880 (OUTLIER) cc_final: 0.7645 (pp20) REVERT: AM 66 ASP cc_start: 0.7918 (OUTLIER) cc_final: 0.7578 (m-30) REVERT: AN 69 GLU cc_start: 0.7123 (pt0) cc_final: 0.6772 (pt0) REVERT: AO 60 GLU cc_start: 0.8358 (OUTLIER) cc_final: 0.8150 (mm-30) REVERT: AP 69 GLU cc_start: 0.6912 (OUTLIER) cc_final: 0.6673 (tm-30) REVERT: AP 73 ASP cc_start: 0.7561 (OUTLIER) cc_final: 0.7313 (m-30) REVERT: AQ 66 ASP cc_start: 0.7909 (OUTLIER) cc_final: 0.7466 (m-30) REVERT: AR 32 GLU cc_start: 0.7013 (mp0) cc_final: 0.6784 (mm-30) REVERT: AS 4 MET cc_start: 0.8867 (mmt) cc_final: 0.8580 (mtp) REVERT: AS 60 GLU cc_start: 0.8145 (OUTLIER) cc_final: 0.7871 (mt-10) REVERT: AS 79 GLN cc_start: 0.7357 (mp10) cc_final: 0.7144 (mm110) REVERT: AT 53 GLU cc_start: 0.7916 (OUTLIER) cc_final: 0.7687 (pp20) REVERT: AU 62 ARG cc_start: 0.7890 (OUTLIER) cc_final: 0.7386 (mmp-170) REVERT: AU 66 ASP cc_start: 0.7933 (OUTLIER) cc_final: 0.7606 (m-30) REVERT: AV 69 GLU cc_start: 0.7092 (pt0) cc_final: 0.6740 (pt0) REVERT: AW 3 ILE cc_start: 0.8979 (mt) cc_final: 0.8775 (mm) REVERT: AW 4 MET cc_start: 0.8807 (OUTLIER) cc_final: 0.7736 (mtt) REVERT: AX 69 GLU cc_start: 0.7006 (OUTLIER) cc_final: 0.6702 (tm-30) REVERT: AX 73 ASP cc_start: 0.7916 (OUTLIER) cc_final: 0.7712 (m-30) REVERT: AY 94 LYS cc_start: 0.7773 (OUTLIER) cc_final: 0.7250 (mttp) REVERT: AZ 62 ARG cc_start: 0.7744 (mtt90) cc_final: 0.7330 (mmp-170) REVERT: A0 4 MET cc_start: 0.8754 (mmt) cc_final: 0.8507 (mtp) REVERT: A0 79 GLN cc_start: 0.7567 (mm-40) cc_final: 0.7347 (mt0) REVERT: A1 53 GLU cc_start: 0.7788 (OUTLIER) cc_final: 0.7345 (pp20) REVERT: A3 25 ASP cc_start: 0.8502 (t70) cc_final: 0.8300 (t70) REVERT: A4 4 MET cc_start: 0.8763 (mmt) cc_final: 0.8472 (mtp) REVERT: A4 60 GLU cc_start: 0.8132 (OUTLIER) cc_final: 0.7892 (mt-10) REVERT: A5 53 GLU cc_start: 0.7853 (OUTLIER) cc_final: 0.7488 (pp20) REVERT: A5 69 GLU cc_start: 0.6955 (OUTLIER) cc_final: 0.6736 (tm-30) REVERT: A6 49 LEU cc_start: 0.9128 (OUTLIER) cc_final: 0.8902 (mt) REVERT: A8 60 GLU cc_start: 0.8147 (OUTLIER) cc_final: 0.7894 (mt-10) REVERT: A9 53 GLU cc_start: 0.7822 (OUTLIER) cc_final: 0.7429 (pp20) REVERT: A9 69 GLU cc_start: 0.6990 (OUTLIER) cc_final: 0.6651 (tm-30) REVERT: A9 94 LYS cc_start: 0.8068 (OUTLIER) cc_final: 0.7275 (mptt) REVERT: BA 70 ARG cc_start: 0.6863 (ptp90) cc_final: 0.6520 (ptm160) REVERT: BA 94 LYS cc_start: 0.7907 (OUTLIER) cc_final: 0.7666 (mttp) REVERT: BC 4 MET cc_start: 0.8801 (mmt) cc_final: 0.8492 (mtp) REVERT: BC 30 LYS cc_start: 0.8080 (OUTLIER) cc_final: 0.7720 (pttt) REVERT: BC 60 GLU cc_start: 0.8181 (OUTLIER) cc_final: 0.7876 (mt-10) REVERT: BC 79 GLN cc_start: 0.7444 (mp10) cc_final: 0.7180 (mm110) REVERT: BD 53 GLU cc_start: 0.7910 (OUTLIER) cc_final: 0.7679 (pp20) REVERT: BD 62 ARG cc_start: 0.8714 (mtp-110) cc_final: 0.8505 (mtp-110) REVERT: BD 94 LYS cc_start: 0.7948 (OUTLIER) cc_final: 0.7732 (mptt) REVERT: BE 62 ARG cc_start: 0.7629 (mtt90) cc_final: 0.7300 (mtt90) REVERT: BE 66 ASP cc_start: 0.7866 (OUTLIER) cc_final: 0.7549 (m-30) REVERT: BF 25 ASP cc_start: 0.8555 (t70) cc_final: 0.8310 (t70) REVERT: BF 69 GLU cc_start: 0.7124 (pt0) cc_final: 0.6772 (pt0) REVERT: BG 30 LYS cc_start: 0.8082 (OUTLIER) cc_final: 0.7749 (ptmt) REVERT: BH 39 GLN cc_start: 0.8709 (OUTLIER) cc_final: 0.7888 (tm-30) REVERT: BH 69 GLU cc_start: 0.6895 (tm-30) cc_final: 0.6468 (tm-30) REVERT: BJ 62 ARG cc_start: 0.7668 (mtt90) cc_final: 0.7301 (mmp-170) REVERT: BJ 83 ARG cc_start: 0.7938 (ttp-170) cc_final: 0.7598 (ttp-170) REVERT: BK 60 GLU cc_start: 0.8284 (OUTLIER) cc_final: 0.8066 (mm-30) REVERT: BL 53 GLU cc_start: 0.7857 (OUTLIER) cc_final: 0.7587 (pp20) REVERT: BL 69 GLU cc_start: 0.6898 (OUTLIER) cc_final: 0.6646 (tm-30) REVERT: BM 66 ASP cc_start: 0.7907 (OUTLIER) cc_final: 0.7475 (m-30) REVERT: BO 4 MET cc_start: 0.8872 (OUTLIER) cc_final: 0.8560 (mtp) REVERT: BO 60 GLU cc_start: 0.8140 (OUTLIER) cc_final: 0.7894 (mt-10) REVERT: BO 79 GLN cc_start: 0.7460 (mp10) cc_final: 0.7130 (mm110) REVERT: BP 62 ARG cc_start: 0.8726 (mtp-110) cc_final: 0.8511 (mtp-110) REVERT: BQ 66 ASP cc_start: 0.7855 (OUTLIER) cc_final: 0.7502 (m-30) REVERT: BR 69 GLU cc_start: 0.7084 (pt0) cc_final: 0.6762 (pt0) REVERT: BT 73 ASP cc_start: 0.7909 (OUTLIER) cc_final: 0.7708 (m-30) REVERT: BV 62 ARG cc_start: 0.7721 (mtt90) cc_final: 0.7322 (mmp-170) REVERT: BV 83 ARG cc_start: 0.7970 (ttp-170) cc_final: 0.7653 (ttp-170) REVERT: BW 60 GLU cc_start: 0.8314 (OUTLIER) cc_final: 0.8080 (mm-30) REVERT: BX 53 GLU cc_start: 0.7785 (OUTLIER) cc_final: 0.7527 (pp20) REVERT: BX 69 GLU cc_start: 0.6884 (OUTLIER) cc_final: 0.6633 (tm-30) REVERT: BX 73 ASP cc_start: 0.7695 (OUTLIER) cc_final: 0.7477 (m-30) REVERT: BX 83 ARG cc_start: 0.8161 (ttm-80) cc_final: 0.7759 (ttp80) REVERT: BY 66 ASP cc_start: 0.7880 (OUTLIER) cc_final: 0.7434 (m-30) REVERT: BY 94 LYS cc_start: 0.7990 (OUTLIER) cc_final: 0.7508 (mttp) REVERT: BZ 22 GLU cc_start: 0.8321 (tp30) cc_final: 0.8100 (tp30) REVERT: B0 4 MET cc_start: 0.8808 (OUTLIER) cc_final: 0.7803 (mtt) REVERT: B0 65 LYS cc_start: 0.7868 (OUTLIER) cc_final: 0.7594 (mptp) REVERT: B1 69 GLU cc_start: 0.6959 (OUTLIER) cc_final: 0.6735 (tm-30) REVERT: B3 62 ARG cc_start: 0.7697 (mtt90) cc_final: 0.7263 (mmp-170) REVERT: B4 4 MET cc_start: 0.8783 (OUTLIER) cc_final: 0.8245 (mmt) REVERT: B4 60 GLU cc_start: 0.8283 (OUTLIER) cc_final: 0.8064 (mm-30) REVERT: B4 65 LYS cc_start: 0.7817 (OUTLIER) cc_final: 0.7589 (mptp) REVERT: B4 81 ASN cc_start: 0.7509 (OUTLIER) cc_final: 0.7246 (p0) REVERT: B5 69 GLU cc_start: 0.6884 (OUTLIER) cc_final: 0.6634 (tm-30) REVERT: B5 73 ASP cc_start: 0.7539 (OUTLIER) cc_final: 0.7290 (m-30) REVERT: B6 66 ASP cc_start: 0.7915 (OUTLIER) cc_final: 0.7445 (m-30) REVERT: B7 69 GLU cc_start: 0.7159 (pt0) cc_final: 0.6868 (pt0) REVERT: B8 4 MET cc_start: 0.8829 (mmt) cc_final: 0.8516 (mtp) REVERT: B8 60 GLU cc_start: 0.8183 (mm-30) cc_final: 0.7854 (mt-10) REVERT: B8 79 GLN cc_start: 0.7412 (mp10) cc_final: 0.7104 (mm110) REVERT: B9 53 GLU cc_start: 0.7868 (OUTLIER) cc_final: 0.7608 (pp20) REVERT: B9 83 ARG cc_start: 0.8189 (OUTLIER) cc_final: 0.7825 (ttm-80) REVERT: CA 62 ARG cc_start: 0.7996 (OUTLIER) cc_final: 0.7586 (mmp-170) REVERT: CA 66 ASP cc_start: 0.7881 (OUTLIER) cc_final: 0.7546 (m-30) REVERT: CB 69 GLU cc_start: 0.7135 (pt0) cc_final: 0.6789 (pt0) REVERT: CC 4 MET cc_start: 0.8829 (OUTLIER) cc_final: 0.8598 (mtp) REVERT: CD 69 GLU cc_start: 0.6839 (OUTLIER) cc_final: 0.6528 (tm-30) REVERT: CE 66 ASP cc_start: 0.7922 (OUTLIER) cc_final: 0.7652 (m-30) REVERT: CE 94 LYS cc_start: 0.8012 (OUTLIER) cc_final: 0.7513 (mttp) REVERT: CH 53 GLU cc_start: 0.7914 (OUTLIER) cc_final: 0.7708 (pp20) REVERT: CH 62 ARG cc_start: 0.8793 (mtp-110) cc_final: 0.8453 (mtp-110) REVERT: CH 69 GLU cc_start: 0.6853 (OUTLIER) cc_final: 0.6550 (tm-30) REVERT: CH 94 LYS cc_start: 0.7929 (OUTLIER) cc_final: 0.7578 (mptt) REVERT: CI 62 ARG cc_start: 0.7533 (OUTLIER) cc_final: 0.6959 (mmp-170) REVERT: CJ 70 ARG cc_start: 0.7257 (mpp80) cc_final: 0.6956 (mtm-85) REVERT: CL 69 GLU cc_start: 0.6890 (OUTLIER) cc_final: 0.6680 (tm-30) REVERT: CM 58 ASN cc_start: 0.8613 (OUTLIER) cc_final: 0.8320 (m-40) REVERT: CM 62 ARG cc_start: 0.7504 (OUTLIER) cc_final: 0.6935 (mmp-170) REVERT: CN 34 ARG cc_start: 0.8095 (OUTLIER) cc_final: 0.7761 (ptt90) REVERT: CO 4 MET cc_start: 0.8736 (mmt) cc_final: 0.8407 (mtp) REVERT: CP 69 GLU cc_start: 0.6913 (OUTLIER) cc_final: 0.6686 (tm-30) REVERT: CQ 94 LYS cc_start: 0.8030 (OUTLIER) cc_final: 0.7755 (mttm) REVERT: CS 4 MET cc_start: 0.8763 (mmt) cc_final: 0.8453 (mtp) REVERT: CT 53 GLU cc_start: 0.7846 (OUTLIER) cc_final: 0.7474 (pp20) REVERT: CT 69 GLU cc_start: 0.7059 (OUTLIER) cc_final: 0.6717 (tm-30) REVERT: CU 62 ARG cc_start: 0.7916 (OUTLIER) cc_final: 0.7444 (mmp-170) REVERT: CW 4 MET cc_start: 0.8753 (mmt) cc_final: 0.8454 (mtp) REVERT: CW 30 LYS cc_start: 0.8147 (OUTLIER) cc_final: 0.7928 (pttt) REVERT: CX 53 GLU cc_start: 0.7823 (OUTLIER) cc_final: 0.7462 (pp20) REVERT: CX 69 GLU cc_start: 0.7062 (OUTLIER) cc_final: 0.6719 (tm-30) REVERT: CX 89 GLU cc_start: 0.7935 (mm-30) cc_final: 0.7705 (mm-30) REVERT: CX 94 LYS cc_start: 0.8016 (OUTLIER) cc_final: 0.7402 (mptt) REVERT: CY 62 ARG cc_start: 0.7709 (mtp85) cc_final: 0.7464 (mmp-170) REVERT: CZ 70 ARG cc_start: 0.7051 (OUTLIER) cc_final: 0.6695 (mtp85) REVERT: C0 4 MET cc_start: 0.8810 (OUTLIER) cc_final: 0.8283 (mmt) REVERT: C0 60 GLU cc_start: 0.8296 (OUTLIER) cc_final: 0.8083 (mm-30) REVERT: C0 65 LYS cc_start: 0.7848 (OUTLIER) cc_final: 0.7589 (mptp) REVERT: C1 53 GLU cc_start: 0.7856 (OUTLIER) cc_final: 0.7580 (pp20) REVERT: C1 69 GLU cc_start: 0.6832 (OUTLIER) cc_final: 0.6569 (tm-30) REVERT: C2 66 ASP cc_start: 0.7861 (OUTLIER) cc_final: 0.7402 (m-30) REVERT: C2 94 LYS cc_start: 0.7997 (OUTLIER) cc_final: 0.7500 (mttp) REVERT: C3 70 ARG cc_start: 0.7237 (mtm110) cc_final: 0.6980 (mtm110) REVERT: C4 4 MET cc_start: 0.8868 (OUTLIER) cc_final: 0.8573 (mtp) REVERT: C4 79 GLN cc_start: 0.7540 (mp10) cc_final: 0.7186 (mm110) REVERT: C5 62 ARG cc_start: 0.8696 (mtp-110) cc_final: 0.8482 (mtp-110) REVERT: C7 25 ASP cc_start: 0.8517 (t70) cc_final: 0.8272 (t70) REVERT: C7 69 GLU cc_start: 0.7157 (pt0) cc_final: 0.6777 (pt0) REVERT: C8 3 ILE cc_start: 0.8955 (mt) cc_final: 0.8735 (mm) REVERT: C8 4 MET cc_start: 0.8789 (OUTLIER) cc_final: 0.8500 (mtp) REVERT: C9 69 GLU cc_start: 0.6901 (OUTLIER) cc_final: 0.6619 (tm-30) REVERT: DA 94 LYS cc_start: 0.7752 (OUTLIER) cc_final: 0.7292 (mttp) REVERT: DB 62 ARG cc_start: 0.7689 (mtt90) cc_final: 0.7291 (mmp-170) REVERT: DC 4 MET cc_start: 0.8820 (mmt) cc_final: 0.8576 (mtp) REVERT: DD 62 ARG cc_start: 0.8765 (mtp-110) cc_final: 0.8485 (mtp-110) REVERT: DD 69 GLU cc_start: 0.6850 (OUTLIER) cc_final: 0.6541 (tm-30) REVERT: DE 62 ARG cc_start: 0.7888 (mtm-85) cc_final: 0.7586 (mmp-170) REVERT: DE 94 LYS cc_start: 0.8054 (OUTLIER) cc_final: 0.7577 (mttp) REVERT: DF 34 ARG cc_start: 0.8109 (OUTLIER) cc_final: 0.7540 (ptt90) REVERT: DG 4 MET cc_start: 0.8865 (OUTLIER) cc_final: 0.8611 (mtp) REVERT: DH 73 ASP cc_start: 0.7697 (m-30) cc_final: 0.7445 (m-30) REVERT: DI 58 ASN cc_start: 0.8546 (OUTLIER) cc_final: 0.8306 (m110) REVERT: DI 62 ARG cc_start: 0.7519 (OUTLIER) cc_final: 0.6953 (mmp-170) REVERT: DJ 70 ARG cc_start: 0.7192 (mpp80) cc_final: 0.6974 (mtm-85) REVERT: DL 69 GLU cc_start: 0.6876 (OUTLIER) cc_final: 0.6606 (tm-30) REVERT: DL 73 ASP cc_start: 0.7696 (m-30) cc_final: 0.7463 (m-30) REVERT: DN 70 ARG cc_start: 0.7201 (mpp80) cc_final: 0.6968 (mtm-85) REVERT: DO 3 ILE cc_start: 0.8995 (mt) cc_final: 0.8790 (mm) REVERT: DP 69 GLU cc_start: 0.6994 (OUTLIER) cc_final: 0.6775 (tm-30) REVERT: DR 11 MET cc_start: 0.9124 (mtm) cc_final: 0.8912 (mtm) REVERT: DR 62 ARG cc_start: 0.7665 (mtt90) cc_final: 0.7392 (mmt180) REVERT: DR 70 ARG cc_start: 0.7297 (mpp80) cc_final: 0.7069 (mtm-85) REVERT: DS 65 LYS cc_start: 0.7904 (OUTLIER) cc_final: 0.7637 (mptp) REVERT: DT 53 GLU cc_start: 0.7862 (OUTLIER) cc_final: 0.7658 (pp20) REVERT: DT 73 ASP cc_start: 0.7559 (OUTLIER) cc_final: 0.7309 (m-30) REVERT: DW 4 MET cc_start: 0.8899 (OUTLIER) cc_final: 0.8530 (mtp) REVERT: DW 60 GLU cc_start: 0.8145 (OUTLIER) cc_final: 0.7852 (mt-10) REVERT: DW 79 GLN cc_start: 0.7451 (mp10) cc_final: 0.7131 (mm110) REVERT: DX 53 GLU cc_start: 0.7848 (OUTLIER) cc_final: 0.7630 (pp20) REVERT: DX 94 LYS cc_start: 0.7959 (OUTLIER) cc_final: 0.7680 (mptt) REVERT: DY 66 ASP cc_start: 0.7868 (OUTLIER) cc_final: 0.7539 (m-30) REVERT: DZ 25 ASP cc_start: 0.8553 (t70) cc_final: 0.8316 (t70) REVERT: DZ 69 GLU cc_start: 0.7000 (pt0) cc_final: 0.6695 (pt0) REVERT: D0 60 GLU cc_start: 0.8296 (OUTLIER) cc_final: 0.8073 (mm-30) REVERT: D0 65 LYS cc_start: 0.7867 (OUTLIER) cc_final: 0.7601 (mptp) REVERT: D1 53 GLU cc_start: 0.7850 (OUTLIER) cc_final: 0.7577 (pp20) REVERT: D1 69 GLU cc_start: 0.6906 (OUTLIER) cc_final: 0.6579 (tm-30) REVERT: D1 73 ASP cc_start: 0.7555 (OUTLIER) cc_final: 0.7315 (m-30) REVERT: D2 66 ASP cc_start: 0.7810 (OUTLIER) cc_final: 0.7354 (m-30) REVERT: D2 94 LYS cc_start: 0.8026 (OUTLIER) cc_final: 0.7551 (mttp) REVERT: D3 62 ARG cc_start: 0.7737 (mtt90) cc_final: 0.7241 (mmp-170) REVERT: D4 60 GLU cc_start: 0.8213 (OUTLIER) cc_final: 0.7941 (mt-10) REVERT: D4 79 GLN cc_start: 0.7448 (mp10) cc_final: 0.7101 (mm110) REVERT: D5 53 GLU cc_start: 0.7927 (OUTLIER) cc_final: 0.7674 (pp20) REVERT: D5 94 LYS cc_start: 0.7890 (OUTLIER) cc_final: 0.7578 (mptt) REVERT: D6 62 ARG cc_start: 0.7999 (mtm-85) cc_final: 0.7481 (mmp-170) REVERT: D6 66 ASP cc_start: 0.7897 (OUTLIER) cc_final: 0.7550 (m-30) REVERT: D8 4 MET cc_start: 0.8814 (OUTLIER) cc_final: 0.7736 (mtt) REVERT: D9 69 GLU cc_start: 0.6910 (OUTLIER) cc_final: 0.6642 (tm-30) REVERT: EB 62 ARG cc_start: 0.7726 (mtt90) cc_final: 0.7348 (mmp-170) REVERT: ED 53 GLU cc_start: 0.7870 (OUTLIER) cc_final: 0.7549 (pp20) REVERT: ED 73 ASP cc_start: 0.7887 (m-30) cc_final: 0.7646 (m-30) REVERT: ED 94 LYS cc_start: 0.7973 (OUTLIER) cc_final: 0.7228 (mptt) REVERT: EF 11 MET cc_start: 0.9160 (OUTLIER) cc_final: 0.8928 (mtm) REVERT: EF 62 ARG cc_start: 0.7648 (mtt90) cc_final: 0.7089 (mmp-170) REVERT: EG 2 LYS cc_start: 0.8655 (OUTLIER) cc_final: 0.8363 (mttp) REVERT: EG 4 MET cc_start: 0.8713 (mmt) cc_final: 0.8345 (mtp) REVERT: EH 53 GLU cc_start: 0.7835 (OUTLIER) cc_final: 0.7463 (pp20) REVERT: EH 69 GLU cc_start: 0.6948 (OUTLIER) cc_final: 0.6650 (tm-30) REVERT: EH 94 LYS cc_start: 0.7946 (OUTLIER) cc_final: 0.7167 (mptt) REVERT: EK 60 GLU cc_start: 0.8175 (OUTLIER) cc_final: 0.7902 (mt-10) REVERT: EK 65 LYS cc_start: 0.8049 (OUTLIER) cc_final: 0.7757 (tptm) REVERT: EL 53 GLU cc_start: 0.7871 (OUTLIER) cc_final: 0.7514 (pp20) REVERT: EL 69 GLU cc_start: 0.7012 (OUTLIER) cc_final: 0.6649 (tm-30) REVERT: EL 73 ASP cc_start: 0.7908 (m-30) cc_final: 0.7667 (m-30) REVERT: EL 94 LYS cc_start: 0.8022 (OUTLIER) cc_final: 0.7233 (mptt) REVERT: EM 94 LYS cc_start: 0.8168 (OUTLIER) cc_final: 0.7928 (mttp) REVERT: EO 60 GLU cc_start: 0.8126 (OUTLIER) cc_final: 0.7889 (mt-10) REVERT: EO 79 GLN cc_start: 0.7405 (OUTLIER) cc_final: 0.7147 (mm110) REVERT: EP 53 GLU cc_start: 0.7853 (OUTLIER) cc_final: 0.7604 (pp20) REVERT: EP 62 ARG cc_start: 0.8683 (mtp-110) cc_final: 0.8402 (mtp-110) REVERT: EQ 66 ASP cc_start: 0.7904 (OUTLIER) cc_final: 0.7556 (m-30) REVERT: ER 69 GLU cc_start: 0.7120 (pt0) cc_final: 0.6776 (pt0) REVERT: ES 3 ILE cc_start: 0.8991 (mt) cc_final: 0.8789 (mm) REVERT: ES 65 LYS cc_start: 0.7809 (OUTLIER) cc_final: 0.7522 (mptp) REVERT: ET 70 ARG cc_start: 0.6596 (OUTLIER) cc_final: 0.6128 (ptt90) REVERT: ET 75 LEU cc_start: 0.8712 (mt) cc_final: 0.8458 (tt) REVERT: EV 62 ARG cc_start: 0.7668 (mtt90) cc_final: 0.7266 (mmp-170) REVERT: EV 83 ARG cc_start: 0.7950 (ttp-170) cc_final: 0.7549 (ttp-170) REVERT: EW 65 LYS cc_start: 0.7805 (OUTLIER) cc_final: 0.7557 (mptp) REVERT: EX 53 GLU cc_start: 0.7860 (OUTLIER) cc_final: 0.7586 (pp20) REVERT: EX 73 ASP cc_start: 0.7537 (OUTLIER) cc_final: 0.7301 (m-30) REVERT: EY 66 ASP cc_start: 0.7912 (OUTLIER) cc_final: 0.7468 (m-30) REVERT: EY 94 LYS cc_start: 0.7990 (OUTLIER) cc_final: 0.7464 (mttp) REVERT: E0 79 GLN cc_start: 0.7490 (mp10) cc_final: 0.7161 (mm110) REVERT: E1 53 GLU cc_start: 0.7917 (OUTLIER) cc_final: 0.7695 (pp20) REVERT: E1 83 ARG cc_start: 0.8127 (OUTLIER) cc_final: 0.7761 (ttt-90) REVERT: E2 66 ASP cc_start: 0.7889 (OUTLIER) cc_final: 0.7538 (m-30) REVERT: E4 3 ILE cc_start: 0.8969 (mt) cc_final: 0.8745 (mm) REVERT: E4 4 MET cc_start: 0.8782 (OUTLIER) cc_final: 0.8475 (mtp) REVERT: E5 69 GLU cc_start: 0.7014 (OUTLIER) cc_final: 0.6723 (tm-30) REVERT: E7 62 ARG cc_start: 0.7669 (mtt90) cc_final: 0.7259 (mmp-170) REVERT: E7 83 ARG cc_start: 0.7915 (ttp-170) cc_final: 0.7514 (ttp-170) outliers start: 892 outliers final: 377 residues processed: 4432 average time/residue: 2.3703 time to fit residues: 14213.4949 Evaluate side-chains 4561 residues out of total 15300 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 603 poor density : 3958 time to evaluate : 10.947 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 TRP Chi-restraints excluded: chain A residue 44 CYS Chi-restraints excluded: chain C residue 53 GLU Chi-restraints excluded: chain C residue 69 GLU Chi-restraints excluded: chain C residue 73 ASP Chi-restraints excluded: chain D residue 48 VAL Chi-restraints excluded: chain D residue 58 ASN Chi-restraints excluded: chain D residue 66 ASP Chi-restraints excluded: chain D residue 94 LYS Chi-restraints excluded: chain E residue 34 ARG Chi-restraints excluded: chain E residue 86 SER Chi-restraints excluded: chain B residue 4 MET Chi-restraints excluded: chain B residue 44 CYS Chi-restraints excluded: chain G residue 58 ASN Chi-restraints excluded: chain G residue 94 LYS Chi-restraints excluded: chain H residue 34 ARG Chi-restraints excluded: chain H residue 47 THR Chi-restraints excluded: chain H residue 86 SER Chi-restraints excluded: chain I residue 4 MET Chi-restraints excluded: chain J residue 53 GLU Chi-restraints excluded: chain J residue 69 GLU Chi-restraints excluded: chain K residue 48 VAL Chi-restraints excluded: chain K residue 58 ASN Chi-restraints excluded: chain K residue 66 ASP Chi-restraints excluded: chain K residue 94 LYS Chi-restraints excluded: chain L residue 34 ARG Chi-restraints excluded: chain L residue 86 SER Chi-restraints excluded: chain M residue 44 CYS Chi-restraints excluded: chain N residue 48 VAL Chi-restraints excluded: chain N residue 53 GLU Chi-restraints excluded: chain N residue 70 ARG Chi-restraints excluded: chain O residue 32 GLU Chi-restraints excluded: chain O residue 48 VAL Chi-restraints excluded: chain O residue 94 LYS Chi-restraints excluded: chain P residue 47 THR Chi-restraints excluded: chain Q residue 4 MET Chi-restraints excluded: chain Q residue 28 TRP Chi-restraints excluded: chain Q residue 30 LYS Chi-restraints excluded: chain Q residue 65 LYS Chi-restraints excluded: chain R residue 69 GLU Chi-restraints excluded: chain S residue 36 VAL Chi-restraints excluded: chain S residue 58 ASN Chi-restraints excluded: chain S residue 62 ARG Chi-restraints excluded: chain S residue 66 ASP Chi-restraints excluded: chain S residue 94 LYS Chi-restraints excluded: chain T residue 75 LEU Chi-restraints excluded: chain T residue 86 SER Chi-restraints excluded: chain U residue 30 LYS Chi-restraints excluded: chain U residue 44 CYS Chi-restraints excluded: chain V residue 53 GLU Chi-restraints excluded: chain V residue 69 GLU Chi-restraints excluded: chain V residue 94 LYS Chi-restraints excluded: chain W residue 36 VAL Chi-restraints excluded: chain W residue 62 ARG Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 69 GLU Chi-restraints excluded: chain X residue 75 LEU Chi-restraints excluded: chain X residue 86 SER Chi-restraints excluded: chain Y residue 30 LYS Chi-restraints excluded: chain Y residue 44 CYS Chi-restraints excluded: chain Z residue 69 GLU Chi-restraints excluded: chain 0 residue 32 GLU Chi-restraints excluded: chain 0 residue 36 VAL Chi-restraints excluded: chain 0 residue 48 VAL Chi-restraints excluded: chain 0 residue 58 ASN Chi-restraints excluded: chain 0 residue 94 LYS Chi-restraints excluded: chain 1 residue 75 LEU Chi-restraints excluded: chain 1 residue 86 SER Chi-restraints excluded: chain 2 residue 28 TRP Chi-restraints excluded: chain 2 residue 44 CYS Chi-restraints excluded: chain 2 residue 60 GLU Chi-restraints excluded: chain 3 residue 53 GLU Chi-restraints excluded: chain 4 residue 7 ILE Chi-restraints excluded: chain 4 residue 48 VAL Chi-restraints excluded: chain 4 residue 94 LYS Chi-restraints excluded: chain 5 residue 22 GLU Chi-restraints excluded: chain 5 residue 58 ASN Chi-restraints excluded: chain 5 residue 86 SER Chi-restraints excluded: chain 6 residue 28 TRP Chi-restraints excluded: chain 6 residue 44 CYS Chi-restraints excluded: chain 7 residue 48 VAL Chi-restraints excluded: chain 7 residue 53 GLU Chi-restraints excluded: chain 7 residue 69 GLU Chi-restraints excluded: chain 7 residue 83 ARG Chi-restraints excluded: chain 7 residue 94 LYS Chi-restraints excluded: chain 8 residue 7 ILE Chi-restraints excluded: chain 8 residue 48 VAL Chi-restraints excluded: chain 8 residue 53 GLU Chi-restraints excluded: chain 8 residue 94 LYS Chi-restraints excluded: chain 9 residue 34 ARG Chi-restraints excluded: chain 9 residue 86 SER Chi-restraints excluded: chain a residue 4 MET Chi-restraints excluded: chain a residue 19 MET Chi-restraints excluded: chain a residue 28 TRP Chi-restraints excluded: chain a residue 44 CYS Chi-restraints excluded: chain b residue 48 VAL Chi-restraints excluded: chain b residue 53 GLU Chi-restraints excluded: chain b residue 69 GLU Chi-restraints excluded: chain c residue 7 ILE Chi-restraints excluded: chain c residue 48 VAL Chi-restraints excluded: chain d residue 75 LEU Chi-restraints excluded: chain d residue 86 SER Chi-restraints excluded: chain e residue 4 MET Chi-restraints excluded: chain e residue 28 TRP Chi-restraints excluded: chain e residue 44 CYS Chi-restraints excluded: chain f residue 53 GLU Chi-restraints excluded: chain f residue 69 GLU Chi-restraints excluded: chain f residue 70 ARG Chi-restraints excluded: chain f residue 73 ASP Chi-restraints excluded: chain g residue 48 VAL Chi-restraints excluded: chain g residue 58 ASN Chi-restraints excluded: chain g residue 66 ASP Chi-restraints excluded: chain h residue 34 ARG Chi-restraints excluded: chain h residue 86 SER Chi-restraints excluded: chain i residue 4 MET Chi-restraints excluded: chain i residue 44 CYS Chi-restraints excluded: chain i residue 60 GLU Chi-restraints excluded: chain j residue 53 GLU Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 83 ARG Chi-restraints excluded: chain k residue 36 VAL Chi-restraints excluded: chain k residue 48 VAL Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain l residue 86 SER Chi-restraints excluded: chain m residue 4 MET Chi-restraints excluded: chain m residue 28 TRP Chi-restraints excluded: chain m residue 44 CYS Chi-restraints excluded: chain n residue 39 GLN Chi-restraints excluded: chain n residue 69 GLU Chi-restraints excluded: chain n residue 70 ARG Chi-restraints excluded: chain o residue 58 ASN Chi-restraints excluded: chain o residue 94 LYS Chi-restraints excluded: chain p residue 47 THR Chi-restraints excluded: chain p residue 58 ASN Chi-restraints excluded: chain q residue 4 MET Chi-restraints excluded: chain q residue 30 LYS Chi-restraints excluded: chain q residue 44 CYS Chi-restraints excluded: chain r residue 66 ASP Chi-restraints excluded: chain r residue 94 LYS Chi-restraints excluded: chain s residue 48 VAL Chi-restraints excluded: chain s residue 62 ARG Chi-restraints excluded: chain s residue 66 ASP Chi-restraints excluded: chain s residue 94 LYS Chi-restraints excluded: chain t residue 34 ARG Chi-restraints excluded: chain t residue 75 LEU Chi-restraints excluded: chain t residue 86 SER Chi-restraints excluded: chain u residue 30 LYS Chi-restraints excluded: chain u residue 60 GLU Chi-restraints excluded: chain w residue 32 GLU Chi-restraints excluded: chain w residue 36 VAL Chi-restraints excluded: chain w residue 62 ARG Chi-restraints excluded: chain w residue 66 ASP Chi-restraints excluded: chain x residue 34 ARG Chi-restraints excluded: chain x residue 70 ARG Chi-restraints excluded: chain x residue 75 LEU Chi-restraints excluded: chain x residue 86 SER Chi-restraints excluded: chain y residue 30 LYS Chi-restraints excluded: chain y residue 44 CYS Chi-restraints excluded: chain y residue 65 LYS Chi-restraints excluded: chain z residue 69 GLU Chi-restraints excluded: chain AA residue 32 GLU Chi-restraints excluded: chain AA residue 36 VAL Chi-restraints excluded: chain AA residue 66 ASP Chi-restraints excluded: chain AA residue 94 LYS Chi-restraints excluded: chain AB residue 34 ARG Chi-restraints excluded: chain AB residue 75 LEU Chi-restraints excluded: chain AB residue 86 SER Chi-restraints excluded: chain AC residue 4 MET Chi-restraints excluded: chain AC residue 44 CYS Chi-restraints excluded: chain AC residue 60 GLU Chi-restraints excluded: chain AE residue 36 VAL Chi-restraints excluded: chain AE residue 58 ASN Chi-restraints excluded: chain AE residue 94 LYS Chi-restraints excluded: chain AF residue 47 THR Chi-restraints excluded: chain AF residue 86 SER Chi-restraints excluded: chain AG residue 4 MET Chi-restraints excluded: chain AG residue 30 LYS Chi-restraints excluded: chain AG residue 44 CYS Chi-restraints excluded: chain AH residue 73 ASP Chi-restraints excluded: chain AH residue 83 ARG Chi-restraints excluded: chain AI residue 48 VAL Chi-restraints excluded: chain AI residue 58 ASN Chi-restraints excluded: chain AI residue 66 ASP Chi-restraints excluded: chain AJ residue 34 ARG Chi-restraints excluded: chain AJ residue 86 SER Chi-restraints excluded: chain AK residue 44 CYS Chi-restraints excluded: chain AL residue 48 VAL Chi-restraints excluded: chain AL residue 53 GLU Chi-restraints excluded: chain AL residue 66 ASP Chi-restraints excluded: chain AL residue 75 LEU Chi-restraints excluded: chain AM residue 48 VAL Chi-restraints excluded: chain AM residue 66 ASP Chi-restraints excluded: chain AN residue 47 THR Chi-restraints excluded: chain AN residue 86 SER Chi-restraints excluded: chain AO residue 44 CYS Chi-restraints excluded: chain AO residue 60 GLU Chi-restraints excluded: chain AP residue 69 GLU Chi-restraints excluded: chain AP residue 73 ASP Chi-restraints excluded: chain AQ residue 48 VAL Chi-restraints excluded: chain AQ residue 58 ASN Chi-restraints excluded: chain AQ residue 66 ASP Chi-restraints excluded: chain AR residue 34 ARG Chi-restraints excluded: chain AS residue 44 CYS Chi-restraints excluded: chain AS residue 60 GLU Chi-restraints excluded: chain AS residue 65 LYS Chi-restraints excluded: chain AT residue 48 VAL Chi-restraints excluded: chain AT residue 53 GLU Chi-restraints excluded: chain AT residue 66 ASP Chi-restraints excluded: chain AU residue 12 ILE Chi-restraints excluded: chain AU residue 36 VAL Chi-restraints excluded: chain AU residue 48 VAL Chi-restraints excluded: chain AU residue 62 ARG Chi-restraints excluded: chain AU residue 66 ASP Chi-restraints excluded: chain AV residue 47 THR Chi-restraints excluded: chain AV residue 86 SER Chi-restraints excluded: chain AW residue 4 MET Chi-restraints excluded: chain AW residue 44 CYS Chi-restraints excluded: chain AX residue 69 GLU Chi-restraints excluded: chain AX residue 73 ASP Chi-restraints excluded: chain AY residue 58 ASN Chi-restraints excluded: chain AY residue 94 LYS Chi-restraints excluded: chain AZ residue 47 THR Chi-restraints excluded: chain AZ residue 86 SER Chi-restraints excluded: chain A0 residue 28 TRP Chi-restraints excluded: chain A0 residue 44 CYS Chi-restraints excluded: chain A1 residue 53 GLU Chi-restraints excluded: chain A2 residue 7 ILE Chi-restraints excluded: chain A2 residue 11 MET Chi-restraints excluded: chain A2 residue 48 VAL Chi-restraints excluded: chain A2 residue 58 ASN Chi-restraints excluded: chain A2 residue 94 LYS Chi-restraints excluded: chain A3 residue 86 SER Chi-restraints excluded: chain A4 residue 28 TRP Chi-restraints excluded: chain A4 residue 44 CYS Chi-restraints excluded: chain A4 residue 60 GLU Chi-restraints excluded: chain A4 residue 65 LYS Chi-restraints excluded: chain A5 residue 53 GLU Chi-restraints excluded: chain A5 residue 69 GLU Chi-restraints excluded: chain A6 residue 7 ILE Chi-restraints excluded: chain A6 residue 48 VAL Chi-restraints excluded: chain A6 residue 49 LEU Chi-restraints excluded: chain A7 residue 58 ASN Chi-restraints excluded: chain A7 residue 86 SER Chi-restraints excluded: chain A8 residue 28 TRP Chi-restraints excluded: chain A8 residue 44 CYS Chi-restraints excluded: chain A8 residue 60 GLU Chi-restraints excluded: chain A9 residue 48 VAL Chi-restraints excluded: chain A9 residue 53 GLU Chi-restraints excluded: chain A9 residue 69 GLU Chi-restraints excluded: chain A9 residue 94 LYS Chi-restraints excluded: chain BA residue 7 ILE Chi-restraints excluded: chain BA residue 48 VAL Chi-restraints excluded: chain BA residue 94 LYS Chi-restraints excluded: chain BB residue 86 SER Chi-restraints excluded: chain BC residue 30 LYS Chi-restraints excluded: chain BC residue 44 CYS Chi-restraints excluded: chain BC residue 60 GLU Chi-restraints excluded: chain BD residue 48 VAL Chi-restraints excluded: chain BD residue 53 GLU Chi-restraints excluded: chain BD residue 66 ASP Chi-restraints excluded: chain BD residue 94 LYS Chi-restraints excluded: chain BE residue 36 VAL Chi-restraints excluded: chain BE residue 48 VAL Chi-restraints excluded: chain BE residue 66 ASP Chi-restraints excluded: chain BF residue 47 THR Chi-restraints excluded: chain BF residue 86 SER Chi-restraints excluded: chain BG residue 30 LYS Chi-restraints excluded: chain BG residue 44 CYS Chi-restraints excluded: chain BG residue 60 GLU Chi-restraints excluded: chain BH residue 39 GLN Chi-restraints excluded: chain BI residue 36 VAL Chi-restraints excluded: chain BJ residue 47 THR Chi-restraints excluded: chain BJ residue 86 SER Chi-restraints excluded: chain BK residue 30 LYS Chi-restraints excluded: chain BK residue 44 CYS Chi-restraints excluded: chain BK residue 60 GLU Chi-restraints excluded: chain BL residue 53 GLU Chi-restraints excluded: chain BL residue 69 GLU Chi-restraints excluded: chain BM residue 48 VAL Chi-restraints excluded: chain BM residue 58 ASN Chi-restraints excluded: chain BM residue 66 ASP Chi-restraints excluded: chain BN residue 34 ARG Chi-restraints excluded: chain BN residue 86 SER Chi-restraints excluded: chain BO residue 4 MET Chi-restraints excluded: chain BO residue 44 CYS Chi-restraints excluded: chain BO residue 60 GLU Chi-restraints excluded: chain BO residue 81 ASN Chi-restraints excluded: chain BP residue 12 ILE Chi-restraints excluded: chain BP residue 48 VAL Chi-restraints excluded: chain BP residue 66 ASP Chi-restraints excluded: chain BQ residue 36 VAL Chi-restraints excluded: chain BQ residue 48 VAL Chi-restraints excluded: chain BQ residue 66 ASP Chi-restraints excluded: chain BR residue 34 ARG Chi-restraints excluded: chain BR residue 86 SER Chi-restraints excluded: chain BT residue 73 ASP Chi-restraints excluded: chain BU residue 36 VAL Chi-restraints excluded: chain BU residue 84 VAL Chi-restraints excluded: chain BV residue 47 THR Chi-restraints excluded: chain BV residue 58 ASN Chi-restraints excluded: chain BV residue 86 SER Chi-restraints excluded: chain BW residue 30 LYS Chi-restraints excluded: chain BW residue 44 CYS Chi-restraints excluded: chain BW residue 60 GLU Chi-restraints excluded: chain BX residue 53 GLU Chi-restraints excluded: chain BX residue 69 GLU Chi-restraints excluded: chain BX residue 73 ASP Chi-restraints excluded: chain BY residue 48 VAL Chi-restraints excluded: chain BY residue 58 ASN Chi-restraints excluded: chain BY residue 66 ASP Chi-restraints excluded: chain BY residue 94 LYS Chi-restraints excluded: chain BZ residue 34 ARG Chi-restraints excluded: chain BZ residue 86 SER Chi-restraints excluded: chain B0 residue 4 MET Chi-restraints excluded: chain B0 residue 44 CYS Chi-restraints excluded: chain B0 residue 65 LYS Chi-restraints excluded: chain B1 residue 53 GLU Chi-restraints excluded: chain B1 residue 69 GLU Chi-restraints excluded: chain B2 residue 58 ASN Chi-restraints excluded: chain B2 residue 84 VAL Chi-restraints excluded: chain B3 residue 34 ARG Chi-restraints excluded: chain B3 residue 47 THR Chi-restraints excluded: chain B3 residue 86 SER Chi-restraints excluded: chain B4 residue 2 LYS Chi-restraints excluded: chain B4 residue 4 MET Chi-restraints excluded: chain B4 residue 28 TRP Chi-restraints excluded: chain B4 residue 30 LYS Chi-restraints excluded: chain B4 residue 44 CYS Chi-restraints excluded: chain B4 residue 60 GLU Chi-restraints excluded: chain B4 residue 65 LYS Chi-restraints excluded: chain B4 residue 81 ASN Chi-restraints excluded: chain B5 residue 69 GLU Chi-restraints excluded: chain B5 residue 73 ASP Chi-restraints excluded: chain B5 residue 83 ARG Chi-restraints excluded: chain B6 residue 58 ASN Chi-restraints excluded: chain B6 residue 66 ASP Chi-restraints excluded: chain B7 residue 34 ARG Chi-restraints excluded: chain B7 residue 86 SER Chi-restraints excluded: chain B8 residue 28 TRP Chi-restraints excluded: chain B8 residue 44 CYS Chi-restraints excluded: chain B9 residue 48 VAL Chi-restraints excluded: chain B9 residue 53 GLU Chi-restraints excluded: chain B9 residue 83 ARG Chi-restraints excluded: chain CA residue 36 VAL Chi-restraints excluded: chain CA residue 48 VAL Chi-restraints excluded: chain CA residue 62 ARG Chi-restraints excluded: chain CA residue 66 ASP Chi-restraints excluded: chain CB residue 47 THR Chi-restraints excluded: chain CC residue 4 MET Chi-restraints excluded: chain CC residue 30 LYS Chi-restraints excluded: chain CC residue 44 CYS Chi-restraints excluded: chain CD residue 69 GLU Chi-restraints excluded: chain CE residue 12 ILE Chi-restraints excluded: chain CE residue 36 VAL Chi-restraints excluded: chain CE residue 48 VAL Chi-restraints excluded: chain CE residue 66 ASP Chi-restraints excluded: chain CE residue 94 LYS Chi-restraints excluded: chain CF residue 34 ARG Chi-restraints excluded: chain CF residue 75 LEU Chi-restraints excluded: chain CF residue 86 SER Chi-restraints excluded: chain CG residue 30 LYS Chi-restraints excluded: chain CG residue 44 CYS Chi-restraints excluded: chain CH residue 53 GLU Chi-restraints excluded: chain CH residue 69 GLU Chi-restraints excluded: chain CH residue 94 LYS Chi-restraints excluded: chain CI residue 36 VAL Chi-restraints excluded: chain CI residue 62 ARG Chi-restraints excluded: chain CJ residue 75 LEU Chi-restraints excluded: chain CJ residue 86 SER Chi-restraints excluded: chain CK residue 28 TRP Chi-restraints excluded: chain CK residue 30 LYS Chi-restraints excluded: chain CK residue 44 CYS Chi-restraints excluded: chain CL residue 69 GLU Chi-restraints excluded: chain CM residue 32 GLU Chi-restraints excluded: chain CM residue 36 VAL Chi-restraints excluded: chain CM residue 48 VAL Chi-restraints excluded: chain CM residue 58 ASN Chi-restraints excluded: chain CM residue 62 ARG Chi-restraints excluded: chain CN residue 34 ARG Chi-restraints excluded: chain CN residue 75 LEU Chi-restraints excluded: chain CO residue 28 TRP Chi-restraints excluded: chain CO residue 44 CYS Chi-restraints excluded: chain CP residue 48 VAL Chi-restraints excluded: chain CP residue 69 GLU Chi-restraints excluded: chain CQ residue 7 ILE Chi-restraints excluded: chain CQ residue 48 VAL Chi-restraints excluded: chain CQ residue 94 LYS Chi-restraints excluded: chain CR residue 86 SER Chi-restraints excluded: chain CS residue 19 MET Chi-restraints excluded: chain CS residue 28 TRP Chi-restraints excluded: chain CS residue 44 CYS Chi-restraints excluded: chain CT residue 53 GLU Chi-restraints excluded: chain CT residue 69 GLU Chi-restraints excluded: chain CU residue 7 ILE Chi-restraints excluded: chain CU residue 48 VAL Chi-restraints excluded: chain CU residue 62 ARG Chi-restraints excluded: chain CU residue 94 LYS Chi-restraints excluded: chain CV residue 75 LEU Chi-restraints excluded: chain CV residue 84 VAL Chi-restraints excluded: chain CW residue 28 TRP Chi-restraints excluded: chain CW residue 30 LYS Chi-restraints excluded: chain CW residue 44 CYS Chi-restraints excluded: chain CX residue 48 VAL Chi-restraints excluded: chain CX residue 53 GLU Chi-restraints excluded: chain CX residue 69 GLU Chi-restraints excluded: chain CX residue 94 LYS Chi-restraints excluded: chain CY residue 7 ILE Chi-restraints excluded: chain CY residue 48 VAL Chi-restraints excluded: chain CZ residue 70 ARG Chi-restraints excluded: chain CZ residue 86 SER Chi-restraints excluded: chain C0 residue 4 MET Chi-restraints excluded: chain C0 residue 30 LYS Chi-restraints excluded: chain C0 residue 44 CYS Chi-restraints excluded: chain C0 residue 60 GLU Chi-restraints excluded: chain C0 residue 65 LYS Chi-restraints excluded: chain C1 residue 53 GLU Chi-restraints excluded: chain C1 residue 69 GLU Chi-restraints excluded: chain C2 residue 48 VAL Chi-restraints excluded: chain C2 residue 58 ASN Chi-restraints excluded: chain C2 residue 66 ASP Chi-restraints excluded: chain C2 residue 94 LYS Chi-restraints excluded: chain C3 residue 34 ARG Chi-restraints excluded: chain C4 residue 4 MET Chi-restraints excluded: chain C4 residue 44 CYS Chi-restraints excluded: chain C5 residue 48 VAL Chi-restraints excluded: chain C5 residue 66 ASP Chi-restraints excluded: chain C6 residue 48 VAL Chi-restraints excluded: chain C7 residue 47 THR Chi-restraints excluded: chain C7 residue 86 SER Chi-restraints excluded: chain C8 residue 4 MET Chi-restraints excluded: chain C8 residue 44 CYS Chi-restraints excluded: chain C9 residue 69 GLU Chi-restraints excluded: chain DA residue 36 VAL Chi-restraints excluded: chain DA residue 58 ASN Chi-restraints excluded: chain DA residue 94 LYS Chi-restraints excluded: chain DB residue 47 THR Chi-restraints excluded: chain DB residue 86 SER Chi-restraints excluded: chain DC residue 30 LYS Chi-restraints excluded: chain DC residue 44 CYS Chi-restraints excluded: chain DD residue 69 GLU Chi-restraints excluded: chain DE residue 32 GLU Chi-restraints excluded: chain DE residue 36 VAL Chi-restraints excluded: chain DE residue 48 VAL Chi-restraints excluded: chain DE residue 94 LYS Chi-restraints excluded: chain DF residue 34 ARG Chi-restraints excluded: chain DF residue 75 LEU Chi-restraints excluded: chain DF residue 86 SER Chi-restraints excluded: chain DG residue 4 MET Chi-restraints excluded: chain DG residue 28 TRP Chi-restraints excluded: chain DG residue 44 CYS Chi-restraints excluded: chain DI residue 12 ILE Chi-restraints excluded: chain DI residue 32 GLU Chi-restraints excluded: chain DI residue 36 VAL Chi-restraints excluded: chain DI residue 48 VAL Chi-restraints excluded: chain DI residue 58 ASN Chi-restraints excluded: chain DI residue 62 ARG Chi-restraints excluded: chain DJ residue 34 ARG Chi-restraints excluded: chain DJ residue 75 LEU Chi-restraints excluded: chain DJ residue 84 VAL Chi-restraints excluded: chain DK residue 28 TRP Chi-restraints excluded: chain DK residue 30 LYS Chi-restraints excluded: chain DK residue 44 CYS Chi-restraints excluded: chain DL residue 69 GLU Chi-restraints excluded: chain DM residue 36 VAL Chi-restraints excluded: chain DN residue 75 LEU Chi-restraints excluded: chain DO residue 44 CYS Chi-restraints excluded: chain DP residue 69 GLU Chi-restraints excluded: chain DQ residue 36 VAL Chi-restraints excluded: chain DQ residue 58 ASN Chi-restraints excluded: chain DR residue 47 THR Chi-restraints excluded: chain DR residue 86 SER Chi-restraints excluded: chain DS residue 28 TRP Chi-restraints excluded: chain DS residue 44 CYS Chi-restraints excluded: chain DS residue 65 LYS Chi-restraints excluded: chain DT residue 53 GLU Chi-restraints excluded: chain DT residue 73 ASP Chi-restraints excluded: chain DT residue 83 ARG Chi-restraints excluded: chain DU residue 48 VAL Chi-restraints excluded: chain DU residue 58 ASN Chi-restraints excluded: chain DV residue 7 ILE Chi-restraints excluded: chain DW residue 4 MET Chi-restraints excluded: chain DW residue 44 CYS Chi-restraints excluded: chain DW residue 60 GLU Chi-restraints excluded: chain DW residue 65 LYS Chi-restraints excluded: chain DX residue 48 VAL Chi-restraints excluded: chain DX residue 53 GLU Chi-restraints excluded: chain DX residue 66 ASP Chi-restraints excluded: chain DX residue 94 LYS Chi-restraints excluded: chain DY residue 36 VAL Chi-restraints excluded: chain DY residue 48 VAL Chi-restraints excluded: chain DY residue 66 ASP Chi-restraints excluded: chain DZ residue 47 THR Chi-restraints excluded: chain DZ residue 86 SER Chi-restraints excluded: chain D0 residue 44 CYS Chi-restraints excluded: chain D0 residue 60 GLU Chi-restraints excluded: chain D0 residue 65 LYS Chi-restraints excluded: chain D1 residue 53 GLU Chi-restraints excluded: chain D1 residue 69 GLU Chi-restraints excluded: chain D1 residue 73 ASP Chi-restraints excluded: chain D1 residue 75 LEU Chi-restraints excluded: chain D1 residue 83 ARG Chi-restraints excluded: chain D2 residue 48 VAL Chi-restraints excluded: chain D2 residue 58 ASN Chi-restraints excluded: chain D2 residue 66 ASP Chi-restraints excluded: chain D2 residue 94 LYS Chi-restraints excluded: chain D3 residue 34 ARG Chi-restraints excluded: chain D3 residue 86 SER Chi-restraints excluded: chain D4 residue 44 CYS Chi-restraints excluded: chain D4 residue 60 GLU Chi-restraints excluded: chain D4 residue 65 LYS Chi-restraints excluded: chain D5 residue 48 VAL Chi-restraints excluded: chain D5 residue 53 GLU Chi-restraints excluded: chain D5 residue 66 ASP Chi-restraints excluded: chain D5 residue 94 LYS Chi-restraints excluded: chain D6 residue 36 VAL Chi-restraints excluded: chain D6 residue 66 ASP Chi-restraints excluded: chain D6 residue 75 LEU Chi-restraints excluded: chain D7 residue 47 THR Chi-restraints excluded: chain D7 residue 86 SER Chi-restraints excluded: chain D8 residue 4 MET Chi-restraints excluded: chain D8 residue 44 CYS Chi-restraints excluded: chain D9 residue 69 GLU Chi-restraints excluded: chain EA residue 36 VAL Chi-restraints excluded: chain EA residue 84 VAL Chi-restraints excluded: chain EB residue 47 THR Chi-restraints excluded: chain EB residue 86 SER Chi-restraints excluded: chain EC residue 28 TRP Chi-restraints excluded: chain EC residue 44 CYS Chi-restraints excluded: chain ED residue 48 VAL Chi-restraints excluded: chain ED residue 53 GLU Chi-restraints excluded: chain ED residue 94 LYS Chi-restraints excluded: chain EE residue 7 ILE Chi-restraints excluded: chain EE residue 48 VAL Chi-restraints excluded: chain EF residue 11 MET Chi-restraints excluded: chain EF residue 58 ASN Chi-restraints excluded: chain EF residue 84 VAL Chi-restraints excluded: chain EF residue 86 SER Chi-restraints excluded: chain EG residue 2 LYS Chi-restraints excluded: chain EG residue 28 TRP Chi-restraints excluded: chain EG residue 44 CYS Chi-restraints excluded: chain EH residue 53 GLU Chi-restraints excluded: chain EH residue 69 GLU Chi-restraints excluded: chain EH residue 94 LYS Chi-restraints excluded: chain EI residue 48 VAL Chi-restraints excluded: chain EI residue 84 VAL Chi-restraints excluded: chain EI residue 94 LYS Chi-restraints excluded: chain EJ residue 86 SER Chi-restraints excluded: chain EK residue 30 LYS Chi-restraints excluded: chain EK residue 44 CYS Chi-restraints excluded: chain EK residue 60 GLU Chi-restraints excluded: chain EK residue 65 LYS Chi-restraints excluded: chain EL residue 48 VAL Chi-restraints excluded: chain EL residue 53 GLU Chi-restraints excluded: chain EL residue 69 GLU Chi-restraints excluded: chain EL residue 94 LYS Chi-restraints excluded: chain EM residue 7 ILE Chi-restraints excluded: chain EM residue 48 VAL Chi-restraints excluded: chain EM residue 94 LYS Chi-restraints excluded: chain EO residue 44 CYS Chi-restraints excluded: chain EO residue 60 GLU Chi-restraints excluded: chain EO residue 65 LYS Chi-restraints excluded: chain EO residue 79 GLN Chi-restraints excluded: chain EO residue 81 ASN Chi-restraints excluded: chain EP residue 48 VAL Chi-restraints excluded: chain EP residue 53 GLU Chi-restraints excluded: chain EQ residue 12 ILE Chi-restraints excluded: chain EQ residue 48 VAL Chi-restraints excluded: chain EQ residue 66 ASP Chi-restraints excluded: chain ER residue 34 ARG Chi-restraints excluded: chain ES residue 44 CYS Chi-restraints excluded: chain ES residue 65 LYS Chi-restraints excluded: chain ET residue 70 ARG Chi-restraints excluded: chain EU residue 36 VAL Chi-restraints excluded: chain EU residue 58 ASN Chi-restraints excluded: chain EV residue 47 THR Chi-restraints excluded: chain EW residue 44 CYS Chi-restraints excluded: chain EW residue 65 LYS Chi-restraints excluded: chain EX residue 53 GLU Chi-restraints excluded: chain EX residue 73 ASP Chi-restraints excluded: chain EY residue 48 VAL Chi-restraints excluded: chain EY residue 66 ASP Chi-restraints excluded: chain EY residue 94 LYS Chi-restraints excluded: chain EZ residue 34 ARG Chi-restraints excluded: chain EZ residue 86 SER Chi-restraints excluded: chain E0 residue 28 TRP Chi-restraints excluded: chain E0 residue 44 CYS Chi-restraints excluded: chain E0 residue 51 LEU Chi-restraints excluded: chain E1 residue 53 GLU Chi-restraints excluded: chain E1 residue 66 ASP Chi-restraints excluded: chain E1 residue 83 ARG Chi-restraints excluded: chain E2 residue 12 ILE Chi-restraints excluded: chain E2 residue 36 VAL Chi-restraints excluded: chain E2 residue 48 VAL Chi-restraints excluded: chain E2 residue 66 ASP Chi-restraints excluded: chain E3 residue 47 THR Chi-restraints excluded: chain E4 residue 4 MET Chi-restraints excluded: chain E4 residue 44 CYS Chi-restraints excluded: chain E5 residue 69 GLU Chi-restraints excluded: chain E6 residue 36 VAL Chi-restraints excluded: chain E6 residue 58 ASN Chi-restraints excluded: chain E7 residue 47 THR Chi-restraints excluded: chain E7 residue 86 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2100 random chunks: chunk 682 optimal weight: 9.9990 chunk 1827 optimal weight: 8.9990 chunk 401 optimal weight: 0.4980 chunk 1191 optimal weight: 10.0000 chunk 501 optimal weight: 9.9990 chunk 2031 optimal weight: 9.9990 chunk 1686 optimal weight: 0.9980 chunk 940 optimal weight: 6.9990 chunk 168 optimal weight: 9.9990 chunk 672 optimal weight: 10.0000 chunk 1066 optimal weight: 0.0370 overall best weight: 3.5062 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 79 GLN B 79 GLN F 90 ASN I 79 GLN M 21 HIS M 79 GLN O 58 ASN S 58 ASN U 79 GLN 2 21 HIS 6 79 GLN a 79 GLN e 79 GLN i 21 HIS i 36 GLN m 79 GLN n 90 ASN u 79 GLN y 79 GLN AD 90 ASN AG 79 GLN AK 21 HIS AK 36 GLN AM 58 ASN AO 79 GLN AS 21 HIS AS 36 GLN AU 58 ASN AW 79 GLN AX 90 ASN A4 79 GLN A6 58 ASN BC 36 GLN BE 58 ASN BG 79 GLN BH 90 ASN BK 79 GLN BO 36 GLN BQ 58 ASN BS 79 GLN BT 90 ASN BW 79 GLN B0 79 GLN B1 90 ASN B8 21 HIS B8 36 GLN CL 79 HIS CO 36 GLN CS 79 GLN CW 81 ASN C0 79 GLN C4 21 HIS C6 58 ASN C8 79 GLN C9 90 ASN DO 36 GLN DP 90 ASN DW 21 HIS DW 36 GLN D0 79 GLN D4 21 HIS D4 36 GLN D6 58 ASN D8 79 GLN D9 79 HIS D9 90 ASN EC 79 GLN EG 81 ASN EO 21 HIS EO 36 GLN EQ 58 ASN ES 79 GLN ET 90 ASN EW 79 GLN E0 21 HIS E4 79 GLN E5 90 ASN Total number of N/Q/H flips: 77 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8642 moved from start: 0.2312 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 156540 Z= 0.274 Angle : 0.594 6.989 212400 Z= 0.316 Chirality : 0.043 0.167 25500 Planarity : 0.004 0.046 27960 Dihedral : 6.084 179.499 22860 Min Nonbonded Distance : 2.123 Molprobity Statistics. All-atom Clashscore : 9.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.96 % Favored : 99.04 % Rotamer: Outliers : 6.07 % Allowed : 21.12 % Favored : 72.82 % 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: 0.09 (0.06), residues: 20940 helix: 0.45 (0.06), residues: 7080 sheet: 1.24 (0.07), residues: 5040 loop : -0.94 (0.06), residues: 8820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP a 28 HIS 0.008 0.001 HIS C 79 PHE 0.006 0.001 PHE r 40 TYR 0.013 0.002 TYR g 45 ARG 0.010 0.001 ARGBF 83 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 41880 Ramachandran restraints generated. 20940 Oldfield, 0 Emsley, 20940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 41880 Ramachandran restraints generated. 20940 Oldfield, 0 Emsley, 20940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4977 residues out of total 15300 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 928 poor density : 4049 time to evaluate : 11.015 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 4 MET cc_start: 0.8811 (OUTLIER) cc_final: 0.8288 (mmt) REVERT: C 53 GLU cc_start: 0.7848 (OUTLIER) cc_final: 0.7580 (pp20) REVERT: C 69 GLU cc_start: 0.6890 (OUTLIER) cc_final: 0.6665 (tm-30) REVERT: C 73 ASP cc_start: 0.7558 (OUTLIER) cc_final: 0.7332 (m-30) REVERT: D 66 ASP cc_start: 0.7942 (OUTLIER) cc_final: 0.7481 (m-30) REVERT: D 94 LYS cc_start: 0.7998 (OUTLIER) cc_final: 0.7497 (mttp) REVERT: B 4 MET cc_start: 0.8787 (OUTLIER) cc_final: 0.7760 (mtt) REVERT: B 65 LYS cc_start: 0.7826 (OUTLIER) cc_final: 0.7532 (mptp) REVERT: F 69 GLU cc_start: 0.6698 (tm-30) cc_final: 0.6365 (tm-30) REVERT: F 70 ARG cc_start: 0.6613 (OUTLIER) cc_final: 0.6143 (ptt90) REVERT: F 94 LYS cc_start: 0.7877 (OUTLIER) cc_final: 0.7651 (mptt) REVERT: G 94 LYS cc_start: 0.7834 (OUTLIER) cc_final: 0.7291 (mttp) REVERT: H 62 ARG cc_start: 0.7757 (mtt90) cc_final: 0.7341 (mmp-170) REVERT: I 4 MET cc_start: 0.8810 (OUTLIER) cc_final: 0.8285 (mmt) REVERT: I 81 ASN cc_start: 0.7508 (OUTLIER) cc_final: 0.7228 (p0) REVERT: J 53 GLU cc_start: 0.7863 (OUTLIER) cc_final: 0.7620 (pp20) REVERT: J 69 GLU cc_start: 0.6706 (OUTLIER) cc_final: 0.5553 (mm-30) REVERT: J 73 ASP cc_start: 0.7630 (OUTLIER) cc_final: 0.7385 (m-30) REVERT: K 66 ASP cc_start: 0.7939 (OUTLIER) cc_final: 0.7479 (m-30) REVERT: K 94 LYS cc_start: 0.8041 (OUTLIER) cc_final: 0.7547 (mttp) REVERT: N 53 GLU cc_start: 0.7889 (OUTLIER) cc_final: 0.7653 (pp20) REVERT: N 62 ARG cc_start: 0.8710 (mtp-110) cc_final: 0.8464 (mtp-110) REVERT: N 70 ARG cc_start: 0.6562 (OUTLIER) cc_final: 0.6362 (ptt90) REVERT: O 66 ASP cc_start: 0.7875 (OUTLIER) cc_final: 0.7551 (m-30) REVERT: O 94 LYS cc_start: 0.8029 (OUTLIER) cc_final: 0.7558 (mttp) REVERT: P 25 ASP cc_start: 0.8520 (t70) cc_final: 0.8319 (t70) REVERT: P 69 GLU cc_start: 0.7100 (pt0) cc_final: 0.6775 (pt0) REVERT: Q 4 MET cc_start: 0.8827 (OUTLIER) cc_final: 0.8595 (mtp) REVERT: R 69 GLU cc_start: 0.6858 (OUTLIER) cc_final: 0.6560 (tm-30) REVERT: R 73 ASP cc_start: 0.7612 (m-30) cc_final: 0.7394 (m-30) REVERT: S 53 GLU cc_start: 0.7790 (pt0) cc_final: 0.7577 (mt-10) REVERT: S 62 ARG cc_start: 0.7566 (OUTLIER) cc_final: 0.6983 (mmp-170) REVERT: S 94 LYS cc_start: 0.7944 (OUTLIER) cc_final: 0.7477 (mttp) REVERT: U 4 MET cc_start: 0.8842 (OUTLIER) cc_final: 0.8614 (mtp) REVERT: V 53 GLU cc_start: 0.7890 (OUTLIER) cc_final: 0.7645 (pp20) REVERT: V 62 ARG cc_start: 0.8798 (mtp-110) cc_final: 0.8460 (mtp-110) REVERT: V 69 GLU cc_start: 0.6962 (OUTLIER) cc_final: 0.6739 (tm-30) REVERT: V 94 LYS cc_start: 0.7837 (OUTLIER) cc_final: 0.7464 (mptt) REVERT: W 35 LEU cc_start: 0.8774 (tp) cc_final: 0.8568 (tm) REVERT: W 58 ASN cc_start: 0.8565 (OUTLIER) cc_final: 0.8274 (m-40) REVERT: W 66 ASP cc_start: 0.7907 (OUTLIER) cc_final: 0.7670 (m-30) REVERT: W 69 GLU cc_start: 0.6609 (OUTLIER) cc_final: 0.6345 (tm-30) REVERT: Y 4 MET cc_start: 0.8833 (OUTLIER) cc_final: 0.8606 (mtp) REVERT: Y 60 GLU cc_start: 0.8232 (OUTLIER) cc_final: 0.8010 (mt-10) REVERT: Y 79 GLN cc_start: 0.7507 (mm-40) cc_final: 0.7240 (mp10) REVERT: Z 69 GLU cc_start: 0.6867 (OUTLIER) cc_final: 0.6555 (tm-30) REVERT: 0 58 ASN cc_start: 0.8585 (OUTLIER) cc_final: 0.8300 (m-40) REVERT: 0 66 ASP cc_start: 0.7909 (OUTLIER) cc_final: 0.7672 (m-30) REVERT: 0 94 LYS cc_start: 0.8109 (OUTLIER) cc_final: 0.7607 (mttp) REVERT: 2 4 MET cc_start: 0.8752 (mmt) cc_final: 0.8419 (mtp) REVERT: 3 53 GLU cc_start: 0.7842 (OUTLIER) cc_final: 0.7432 (pp20) REVERT: 3 62 ARG cc_start: 0.8646 (mtp85) cc_final: 0.8341 (mtp85) REVERT: 3 94 LYS cc_start: 0.7990 (OUTLIER) cc_final: 0.7362 (mptt) REVERT: 4 94 LYS cc_start: 0.8028 (OUTLIER) cc_final: 0.7725 (mttm) REVERT: 5 22 GLU cc_start: 0.8510 (OUTLIER) cc_final: 0.7708 (tm-30) REVERT: 6 4 MET cc_start: 0.8753 (OUTLIER) cc_final: 0.8409 (mtp) REVERT: 7 53 GLU cc_start: 0.7844 (OUTLIER) cc_final: 0.7437 (pp20) REVERT: 7 83 ARG cc_start: 0.8144 (OUTLIER) cc_final: 0.7806 (ttm-80) REVERT: 8 53 GLU cc_start: 0.8050 (OUTLIER) cc_final: 0.7729 (mm-30) REVERT: a 4 MET cc_start: 0.8747 (OUTLIER) cc_final: 0.8388 (mtp) REVERT: b 53 GLU cc_start: 0.7843 (OUTLIER) cc_final: 0.7436 (pp20) REVERT: b 69 GLU cc_start: 0.6988 (OUTLIER) cc_final: 0.6718 (tm-30) REVERT: d 69 GLU cc_start: 0.7151 (pt0) cc_final: 0.6805 (pt0) REVERT: e 4 MET cc_start: 0.8803 (OUTLIER) cc_final: 0.8335 (mmt) REVERT: e 60 GLU cc_start: 0.8308 (OUTLIER) cc_final: 0.8087 (mm-30) REVERT: f 73 ASP cc_start: 0.7561 (OUTLIER) cc_final: 0.7334 (m-30) REVERT: g 66 ASP cc_start: 0.7885 (OUTLIER) cc_final: 0.7426 (m-30) REVERT: i 4 MET cc_start: 0.8896 (OUTLIER) cc_final: 0.8596 (mtp) REVERT: i 30 LYS cc_start: 0.7974 (OUTLIER) cc_final: 0.7641 (ptmt) REVERT: i 60 GLU cc_start: 0.8143 (OUTLIER) cc_final: 0.7880 (mt-10) REVERT: i 79 GLN cc_start: 0.7477 (mp10) cc_final: 0.7151 (mm110) REVERT: j 83 ARG cc_start: 0.8102 (OUTLIER) cc_final: 0.7793 (ttm-80) REVERT: k 66 ASP cc_start: 0.7933 (OUTLIER) cc_final: 0.7592 (m-30) REVERT: l 25 ASP cc_start: 0.8558 (t70) cc_final: 0.8354 (t70) REVERT: l 69 GLU cc_start: 0.7207 (pt0) cc_final: 0.6802 (pt0) REVERT: m 4 MET cc_start: 0.8811 (OUTLIER) cc_final: 0.7792 (mtt) REVERT: m 28 TRP cc_start: 0.9225 (OUTLIER) cc_final: 0.8739 (p90) REVERT: n 39 GLN cc_start: 0.8711 (OUTLIER) cc_final: 0.7922 (tm-30) REVERT: n 69 GLU cc_start: 0.6913 (OUTLIER) cc_final: 0.6648 (tm-30) REVERT: n 70 ARG cc_start: 0.6555 (OUTLIER) cc_final: 0.6113 (ptt90) REVERT: o 94 LYS cc_start: 0.7818 (OUTLIER) cc_final: 0.7268 (mttp) REVERT: p 62 ARG cc_start: 0.7653 (mtt90) cc_final: 0.7249 (mmp-170) REVERT: q 4 MET cc_start: 0.8807 (OUTLIER) cc_final: 0.8594 (mtp) REVERT: q 60 GLU cc_start: 0.8194 (mm-30) cc_final: 0.7953 (mt-10) REVERT: r 73 ASP cc_start: 0.7651 (m-30) cc_final: 0.7444 (m-30) REVERT: r 94 LYS cc_start: 0.7826 (OUTLIER) cc_final: 0.7383 (mptt) REVERT: s 94 LYS cc_start: 0.8050 (OUTLIER) cc_final: 0.7568 (mttp) REVERT: u 4 MET cc_start: 0.8860 (OUTLIER) cc_final: 0.8628 (mtp) REVERT: u 60 GLU cc_start: 0.8209 (OUTLIER) cc_final: 0.7946 (mt-10) REVERT: w 62 ARG cc_start: 0.7536 (OUTLIER) cc_final: 0.6951 (mmp-170) REVERT: x 70 ARG cc_start: 0.7297 (OUTLIER) cc_final: 0.7043 (mtp180) REVERT: y 4 MET cc_start: 0.8813 (mmt) cc_final: 0.8592 (mtp) REVERT: z 69 GLU cc_start: 0.6850 (OUTLIER) cc_final: 0.6548 (tm-30) REVERT: z 73 ASP cc_start: 0.7654 (m-30) cc_final: 0.7434 (m-30) REVERT: AA 58 ASN cc_start: 0.8570 (OUTLIER) cc_final: 0.8289 (m-40) REVERT: AB 34 ARG cc_start: 0.8100 (OUTLIER) cc_final: 0.7777 (ptt90) REVERT: AC 4 MET cc_start: 0.8810 (OUTLIER) cc_final: 0.7734 (mtt) REVERT: AC 60 GLU cc_start: 0.8044 (OUTLIER) cc_final: 0.7724 (mt-10) REVERT: AD 69 GLU cc_start: 0.6744 (tm-30) cc_final: 0.6393 (tm-30) REVERT: AD 70 ARG cc_start: 0.6598 (OUTLIER) cc_final: 0.6137 (ptt90) REVERT: AE 94 LYS cc_start: 0.7828 (OUTLIER) cc_final: 0.7292 (mttp) REVERT: AF 62 ARG cc_start: 0.7672 (mtt90) cc_final: 0.7266 (mmp-170) REVERT: AG 4 MET cc_start: 0.8825 (OUTLIER) cc_final: 0.8464 (mmt) REVERT: AH 73 ASP cc_start: 0.7548 (OUTLIER) cc_final: 0.7312 (m-30) REVERT: AI 66 ASP cc_start: 0.7914 (OUTLIER) cc_final: 0.7462 (m-30) REVERT: AJ 69 GLU cc_start: 0.7054 (pt0) cc_final: 0.6743 (pt0) REVERT: AK 4 MET cc_start: 0.8905 (OUTLIER) cc_final: 0.8009 (mtt) REVERT: AK 79 GLN cc_start: 0.7420 (mp10) cc_final: 0.7089 (mm110) REVERT: AL 53 GLU cc_start: 0.7882 (OUTLIER) cc_final: 0.7655 (pp20) REVERT: AM 66 ASP cc_start: 0.7878 (OUTLIER) cc_final: 0.7551 (m-30) REVERT: AN 69 GLU cc_start: 0.7175 (pt0) cc_final: 0.6786 (pt0) REVERT: AO 4 MET cc_start: 0.8814 (OUTLIER) cc_final: 0.8295 (mmt) REVERT: AO 60 GLU cc_start: 0.8322 (OUTLIER) cc_final: 0.8115 (mm-30) REVERT: AO 65 LYS cc_start: 0.7826 (OUTLIER) cc_final: 0.7587 (mptp) REVERT: AP 69 GLU cc_start: 0.6928 (OUTLIER) cc_final: 0.6707 (tm-30) REVERT: AP 73 ASP cc_start: 0.7592 (OUTLIER) cc_final: 0.7386 (m-30) REVERT: AQ 66 ASP cc_start: 0.7909 (OUTLIER) cc_final: 0.7464 (m-30) REVERT: AS 4 MET cc_start: 0.8877 (OUTLIER) cc_final: 0.8593 (mtp) REVERT: AS 60 GLU cc_start: 0.8143 (OUTLIER) cc_final: 0.7874 (mt-10) REVERT: AS 79 GLN cc_start: 0.7377 (mp10) cc_final: 0.7159 (mm110) REVERT: AT 53 GLU cc_start: 0.7904 (OUTLIER) cc_final: 0.7684 (pp20) REVERT: AT 62 ARG cc_start: 0.8700 (mtp-110) cc_final: 0.8479 (mtp-110) REVERT: AT 83 ARG cc_start: 0.8199 (OUTLIER) cc_final: 0.7847 (ttt-90) REVERT: AT 94 LYS cc_start: 0.7963 (OUTLIER) cc_final: 0.7683 (mptt) REVERT: AU 62 ARG cc_start: 0.7872 (OUTLIER) cc_final: 0.7384 (mmp-170) REVERT: AU 66 ASP cc_start: 0.7940 (OUTLIER) cc_final: 0.7579 (m-30) REVERT: AV 69 GLU cc_start: 0.7111 (pt0) cc_final: 0.6776 (pt0) REVERT: AW 3 ILE cc_start: 0.8986 (mt) cc_final: 0.8779 (mm) REVERT: AW 4 MET cc_start: 0.8809 (OUTLIER) cc_final: 0.7755 (mtt) REVERT: AX 69 GLU cc_start: 0.6930 (OUTLIER) cc_final: 0.6726 (tm-30) REVERT: AX 70 ARG cc_start: 0.6629 (OUTLIER) cc_final: 0.6188 (ptt90) REVERT: AY 66 ASP cc_start: 0.7966 (OUTLIER) cc_final: 0.7660 (m-30) REVERT: AY 94 LYS cc_start: 0.7813 (OUTLIER) cc_final: 0.7293 (mttp) REVERT: AZ 62 ARG cc_start: 0.7740 (mtt90) cc_final: 0.7326 (mmp-170) REVERT: A0 2 LYS cc_start: 0.8604 (OUTLIER) cc_final: 0.8362 (mttp) REVERT: A0 4 MET cc_start: 0.8754 (OUTLIER) cc_final: 0.8449 (mtp) REVERT: A0 79 GLN cc_start: 0.7583 (mm-40) cc_final: 0.7307 (mp10) REVERT: A3 25 ASP cc_start: 0.8497 (t70) cc_final: 0.8235 (t70) REVERT: A4 4 MET cc_start: 0.8767 (OUTLIER) cc_final: 0.8422 (mtp) REVERT: A4 60 GLU cc_start: 0.8163 (OUTLIER) cc_final: 0.7915 (mt-10) REVERT: A5 53 GLU cc_start: 0.7843 (OUTLIER) cc_final: 0.7468 (pp20) REVERT: A5 69 GLU cc_start: 0.6918 (OUTLIER) cc_final: 0.6691 (tm-30) REVERT: A7 89 GLU cc_start: 0.7880 (mm-30) cc_final: 0.7602 (mm-30) REVERT: A8 60 GLU cc_start: 0.8175 (OUTLIER) cc_final: 0.7903 (mt-10) REVERT: A8 65 LYS cc_start: 0.8222 (OUTLIER) cc_final: 0.7867 (tppp) REVERT: A9 53 GLU cc_start: 0.7824 (OUTLIER) cc_final: 0.7437 (pp20) REVERT: A9 69 GLU cc_start: 0.6999 (OUTLIER) cc_final: 0.6666 (tm-30) REVERT: A9 94 LYS cc_start: 0.8076 (OUTLIER) cc_final: 0.7270 (mptt) REVERT: BA 70 ARG cc_start: 0.6860 (ptp90) cc_final: 0.6517 (ptm160) REVERT: BC 4 MET cc_start: 0.8833 (mmt) cc_final: 0.8556 (mtp) REVERT: BC 30 LYS cc_start: 0.8058 (OUTLIER) cc_final: 0.7693 (pttt) REVERT: BC 60 GLU cc_start: 0.8181 (OUTLIER) cc_final: 0.7881 (mt-10) REVERT: BC 79 GLN cc_start: 0.7416 (mp10) cc_final: 0.7178 (mm110) REVERT: BD 53 GLU cc_start: 0.7914 (OUTLIER) cc_final: 0.7687 (pp20) REVERT: BD 62 ARG cc_start: 0.8717 (mtp-110) cc_final: 0.8516 (mtp-110) REVERT: BD 94 LYS cc_start: 0.7947 (OUTLIER) cc_final: 0.7730 (mptt) REVERT: BE 62 ARG cc_start: 0.7618 (mtt90) cc_final: 0.7313 (mtt90) REVERT: BE 66 ASP cc_start: 0.7890 (OUTLIER) cc_final: 0.7569 (m-30) REVERT: BF 25 ASP cc_start: 0.8563 (t70) cc_final: 0.8356 (t70) REVERT: BF 69 GLU cc_start: 0.7152 (pt0) cc_final: 0.6779 (pt0) REVERT: BG 30 LYS cc_start: 0.8125 (OUTLIER) cc_final: 0.7817 (ptmt) REVERT: BH 39 GLN cc_start: 0.8711 (OUTLIER) cc_final: 0.7870 (tm-30) REVERT: BH 69 GLU cc_start: 0.6799 (tm-30) cc_final: 0.6418 (tm-30) REVERT: BJ 62 ARG cc_start: 0.7696 (mtt90) cc_final: 0.7320 (mmp-170) REVERT: BK 60 GLU cc_start: 0.8294 (OUTLIER) cc_final: 0.8075 (mm-30) REVERT: BL 53 GLU cc_start: 0.7867 (OUTLIER) cc_final: 0.7593 (pp20) REVERT: BL 69 GLU cc_start: 0.6887 (OUTLIER) cc_final: 0.6652 (tm-30) REVERT: BM 66 ASP cc_start: 0.7929 (OUTLIER) cc_final: 0.7500 (m-30) REVERT: BM 94 LYS cc_start: 0.7927 (OUTLIER) cc_final: 0.7455 (mttp) REVERT: BO 4 MET cc_start: 0.8868 (OUTLIER) cc_final: 0.8570 (mtp) REVERT: BO 60 GLU cc_start: 0.8178 (OUTLIER) cc_final: 0.7936 (mt-10) REVERT: BO 79 GLN cc_start: 0.7464 (mp10) cc_final: 0.7135 (mm110) REVERT: BP 62 ARG cc_start: 0.8723 (mtp-110) cc_final: 0.8519 (mtp-110) REVERT: BQ 66 ASP cc_start: 0.7849 (OUTLIER) cc_final: 0.7522 (m-30) REVERT: BR 69 GLU cc_start: 0.7144 (pt0) cc_final: 0.6795 (pt0) REVERT: BS 3 ILE cc_start: 0.9008 (mt) cc_final: 0.8801 (mm) REVERT: BT 70 ARG cc_start: 0.6687 (OUTLIER) cc_final: 0.6213 (ptt90) REVERT: BV 62 ARG cc_start: 0.7717 (mtt90) cc_final: 0.7312 (mmp-170) REVERT: BW 60 GLU cc_start: 0.8302 (OUTLIER) cc_final: 0.8076 (mm-30) REVERT: BW 65 LYS cc_start: 0.7812 (OUTLIER) cc_final: 0.7575 (mptp) REVERT: BX 53 GLU cc_start: 0.7789 (OUTLIER) cc_final: 0.7529 (pp20) REVERT: BX 69 GLU cc_start: 0.6874 (OUTLIER) cc_final: 0.6657 (tm-30) REVERT: BX 73 ASP cc_start: 0.7628 (OUTLIER) cc_final: 0.7402 (m-30) REVERT: BX 83 ARG cc_start: 0.8103 (ttm-80) cc_final: 0.7714 (ttp80) REVERT: BY 66 ASP cc_start: 0.7908 (OUTLIER) cc_final: 0.7456 (m-30) REVERT: BY 94 LYS cc_start: 0.8043 (OUTLIER) cc_final: 0.7570 (mttp) REVERT: BZ 22 GLU cc_start: 0.8295 (tp30) cc_final: 0.8077 (tp30) REVERT: B0 4 MET cc_start: 0.8816 (OUTLIER) cc_final: 0.7841 (mtt) REVERT: B1 69 GLU cc_start: 0.6993 (OUTLIER) cc_final: 0.6785 (tm-30) REVERT: B1 70 ARG cc_start: 0.6597 (OUTLIER) cc_final: 0.6147 (ptt90) REVERT: B2 94 LYS cc_start: 0.7802 (OUTLIER) cc_final: 0.7303 (mttp) REVERT: B3 11 MET cc_start: 0.9049 (mtm) cc_final: 0.8813 (mtm) REVERT: B3 62 ARG cc_start: 0.7701 (mtt90) cc_final: 0.7299 (mmp-170) REVERT: B4 4 MET cc_start: 0.8803 (OUTLIER) cc_final: 0.8258 (mmt) REVERT: B4 60 GLU cc_start: 0.8283 (OUTLIER) cc_final: 0.8068 (mm-30) REVERT: B4 65 LYS cc_start: 0.7814 (OUTLIER) cc_final: 0.7595 (mptp) REVERT: B4 81 ASN cc_start: 0.7535 (OUTLIER) cc_final: 0.7274 (p0) REVERT: B5 69 GLU cc_start: 0.6909 (OUTLIER) cc_final: 0.6644 (tm-30) REVERT: B5 73 ASP cc_start: 0.7506 (OUTLIER) cc_final: 0.7271 (m-30) REVERT: B6 66 ASP cc_start: 0.7946 (OUTLIER) cc_final: 0.7470 (m-30) REVERT: B7 69 GLU cc_start: 0.7158 (pt0) cc_final: 0.6903 (pt0) REVERT: B8 4 MET cc_start: 0.8835 (OUTLIER) cc_final: 0.8527 (mtp) REVERT: B8 60 GLU cc_start: 0.8199 (OUTLIER) cc_final: 0.7880 (mt-10) REVERT: B8 79 GLN cc_start: 0.7419 (mp10) cc_final: 0.7115 (mm110) REVERT: B9 53 GLU cc_start: 0.7833 (OUTLIER) cc_final: 0.7600 (pp20) REVERT: B9 62 ARG cc_start: 0.8702 (mtp-110) cc_final: 0.8490 (mtp-110) REVERT: B9 83 ARG cc_start: 0.8191 (OUTLIER) cc_final: 0.7836 (ttm-80) REVERT: B9 94 LYS cc_start: 0.7954 (OUTLIER) cc_final: 0.7678 (mptt) REVERT: CA 62 ARG cc_start: 0.7985 (OUTLIER) cc_final: 0.7584 (mmp-170) REVERT: CA 66 ASP cc_start: 0.7865 (OUTLIER) cc_final: 0.7542 (m-30) REVERT: CB 69 GLU cc_start: 0.7166 (pt0) cc_final: 0.6793 (pt0) REVERT: CC 4 MET cc_start: 0.8831 (OUTLIER) cc_final: 0.8615 (mtp) REVERT: CD 69 GLU cc_start: 0.6848 (OUTLIER) cc_final: 0.6558 (tm-30) REVERT: CE 94 LYS cc_start: 0.8068 (OUTLIER) cc_final: 0.7578 (mttp) REVERT: CH 62 ARG cc_start: 0.8801 (mtp-110) cc_final: 0.8437 (mtp-110) REVERT: CH 69 GLU cc_start: 0.6850 (OUTLIER) cc_final: 0.6549 (tm-30) REVERT: CI 62 ARG cc_start: 0.7534 (OUTLIER) cc_final: 0.6975 (mmp-170) REVERT: CJ 34 ARG cc_start: 0.8097 (OUTLIER) cc_final: 0.7741 (ptt90) REVERT: CJ 70 ARG cc_start: 0.7261 (mpp80) cc_final: 0.6965 (mtm-85) REVERT: CL 69 GLU cc_start: 0.6919 (OUTLIER) cc_final: 0.6711 (tm-30) REVERT: CM 58 ASN cc_start: 0.8604 (OUTLIER) cc_final: 0.8314 (m-40) REVERT: CM 62 ARG cc_start: 0.7518 (OUTLIER) cc_final: 0.6930 (mmp-170) REVERT: CN 34 ARG cc_start: 0.8087 (OUTLIER) cc_final: 0.7734 (ptt90) REVERT: CO 4 MET cc_start: 0.8742 (mmt) cc_final: 0.8449 (mtp) REVERT: CP 53 GLU cc_start: 0.7815 (OUTLIER) cc_final: 0.7368 (pp20) REVERT: CP 69 GLU cc_start: 0.7006 (OUTLIER) cc_final: 0.6764 (tm-30) REVERT: CQ 62 ARG cc_start: 0.7435 (OUTLIER) cc_final: 0.6921 (mmp-170) REVERT: CR 89 GLU cc_start: 0.7897 (mm-30) cc_final: 0.7697 (mm-30) REVERT: CS 4 MET cc_start: 0.8765 (mmt) cc_final: 0.8471 (mtp) REVERT: CT 53 GLU cc_start: 0.7841 (OUTLIER) cc_final: 0.7441 (pp20) REVERT: CT 69 GLU cc_start: 0.7046 (OUTLIER) cc_final: 0.6680 (tm-30) REVERT: CU 62 ARG cc_start: 0.7980 (OUTLIER) cc_final: 0.7534 (mmp-170) REVERT: CW 4 MET cc_start: 0.8742 (mmt) cc_final: 0.8460 (mtp) REVERT: CW 30 LYS cc_start: 0.8168 (OUTLIER) cc_final: 0.7947 (pttt) REVERT: CX 53 GLU cc_start: 0.7822 (OUTLIER) cc_final: 0.7451 (pp20) REVERT: CX 69 GLU cc_start: 0.7045 (OUTLIER) cc_final: 0.6677 (tm-30) REVERT: CX 89 GLU cc_start: 0.7957 (mm-30) cc_final: 0.7733 (mm-30) REVERT: CX 94 LYS cc_start: 0.8026 (OUTLIER) cc_final: 0.7400 (mptt) REVERT: CY 62 ARG cc_start: 0.7721 (mtp85) cc_final: 0.7508 (mmp-170) REVERT: C0 4 MET cc_start: 0.8812 (OUTLIER) cc_final: 0.8344 (mmt) REVERT: C0 60 GLU cc_start: 0.8324 (OUTLIER) cc_final: 0.8114 (mm-30) REVERT: C0 65 LYS cc_start: 0.7863 (OUTLIER) cc_final: 0.7598 (mptp) REVERT: C1 53 GLU cc_start: 0.7871 (OUTLIER) cc_final: 0.7590 (pp20) REVERT: C1 69 GLU cc_start: 0.6890 (OUTLIER) cc_final: 0.6625 (tm-30) REVERT: C2 66 ASP cc_start: 0.7920 (OUTLIER) cc_final: 0.7466 (m-30) REVERT: C2 94 LYS cc_start: 0.7997 (OUTLIER) cc_final: 0.7510 (mttp) REVERT: C3 70 ARG cc_start: 0.7264 (mtm110) cc_final: 0.7001 (mtm110) REVERT: C4 4 MET cc_start: 0.8851 (OUTLIER) cc_final: 0.8580 (mtp) REVERT: C4 79 GLN cc_start: 0.7506 (mp10) cc_final: 0.7159 (mm110) REVERT: C6 66 ASP cc_start: 0.7887 (OUTLIER) cc_final: 0.7552 (m-30) REVERT: C7 25 ASP cc_start: 0.8524 (t70) cc_final: 0.8282 (t70) REVERT: C7 69 GLU cc_start: 0.7215 (pt0) cc_final: 0.6802 (pt0) REVERT: C8 3 ILE cc_start: 0.8960 (mt) cc_final: 0.8735 (mm) REVERT: C8 4 MET cc_start: 0.8792 (OUTLIER) cc_final: 0.8507 (mtp) REVERT: C9 69 GLU cc_start: 0.6924 (OUTLIER) cc_final: 0.6722 (tm-30) REVERT: C9 70 ARG cc_start: 0.6635 (OUTLIER) cc_final: 0.6186 (ptt90) REVERT: DA 94 LYS cc_start: 0.7757 (OUTLIER) cc_final: 0.7298 (mttp) REVERT: DB 62 ARG cc_start: 0.7697 (mtt90) cc_final: 0.7302 (mmp-170) REVERT: DB 83 ARG cc_start: 0.7910 (ttp-170) cc_final: 0.7646 (ttp-170) REVERT: DC 4 MET cc_start: 0.8848 (OUTLIER) cc_final: 0.8603 (mtp) REVERT: DD 62 ARG cc_start: 0.8773 (mtp-110) cc_final: 0.8472 (mtp-110) REVERT: DD 69 GLU cc_start: 0.6829 (OUTLIER) cc_final: 0.6516 (tm-30) REVERT: DE 62 ARG cc_start: 0.7898 (mtm-85) cc_final: 0.7630 (mmt180) REVERT: DF 34 ARG cc_start: 0.8110 (OUTLIER) cc_final: 0.7467 (ptt90) REVERT: DG 4 MET cc_start: 0.8868 (OUTLIER) cc_final: 0.8615 (mtp) REVERT: DH 70 ARG cc_start: 0.6741 (OUTLIER) cc_final: 0.6451 (ptt90) REVERT: DH 73 ASP cc_start: 0.7682 (m-30) cc_final: 0.7442 (m-30) REVERT: DI 58 ASN cc_start: 0.8547 (OUTLIER) cc_final: 0.8304 (m110) REVERT: DK 65 LYS cc_start: 0.7907 (OUTLIER) cc_final: 0.7703 (tptm) REVERT: DL 69 GLU cc_start: 0.6863 (OUTLIER) cc_final: 0.6593 (tm-30) REVERT: DL 73 ASP cc_start: 0.7697 (m-30) cc_final: 0.7471 (m-30) REVERT: DO 3 ILE cc_start: 0.9004 (mt) cc_final: 0.8799 (mm) REVERT: DO 4 MET cc_start: 0.8789 (OUTLIER) cc_final: 0.7696 (mtt) REVERT: DP 70 ARG cc_start: 0.6624 (OUTLIER) cc_final: 0.6170 (ptt90) REVERT: DP 83 ARG cc_start: 0.7988 (OUTLIER) cc_final: 0.7635 (ttt-90) REVERT: DR 11 MET cc_start: 0.9110 (mtm) cc_final: 0.8898 (mtm) REVERT: DR 70 ARG cc_start: 0.7278 (mpp80) cc_final: 0.7071 (mtm-85) REVERT: DS 4 MET cc_start: 0.8818 (OUTLIER) cc_final: 0.8310 (mmt) REVERT: DS 65 LYS cc_start: 0.7844 (OUTLIER) cc_final: 0.7584 (mptp) REVERT: DT 53 GLU cc_start: 0.7879 (OUTLIER) cc_final: 0.7639 (pp20) REVERT: DT 73 ASP cc_start: 0.7552 (OUTLIER) cc_final: 0.7333 (m-30) REVERT: DU 66 ASP cc_start: 0.7882 (OUTLIER) cc_final: 0.7452 (m-30) REVERT: DW 4 MET cc_start: 0.8904 (OUTLIER) cc_final: 0.8537 (mtp) REVERT: DW 60 GLU cc_start: 0.8177 (OUTLIER) cc_final: 0.7872 (mt-10) REVERT: DW 79 GLN cc_start: 0.7457 (mp10) cc_final: 0.7147 (mm110) REVERT: DX 53 GLU cc_start: 0.7861 (OUTLIER) cc_final: 0.7636 (pp20) REVERT: DX 83 ARG cc_start: 0.8175 (OUTLIER) cc_final: 0.7810 (ttt-90) REVERT: DX 94 LYS cc_start: 0.7952 (OUTLIER) cc_final: 0.7661 (mptt) REVERT: DY 66 ASP cc_start: 0.7863 (OUTLIER) cc_final: 0.7533 (m-30) REVERT: DZ 25 ASP cc_start: 0.8554 (t70) cc_final: 0.8316 (t70) REVERT: DZ 69 GLU cc_start: 0.7010 (pt0) cc_final: 0.6696 (pt0) REVERT: D0 4 MET cc_start: 0.8814 (OUTLIER) cc_final: 0.8247 (mmt) REVERT: D0 60 GLU cc_start: 0.8302 (OUTLIER) cc_final: 0.8072 (mm-30) REVERT: D0 65 LYS cc_start: 0.7853 (OUTLIER) cc_final: 0.7605 (mptp) REVERT: D0 81 ASN cc_start: 0.7541 (OUTLIER) cc_final: 0.7266 (p0) REVERT: D1 53 GLU cc_start: 0.7841 (OUTLIER) cc_final: 0.7571 (pp20) REVERT: D1 69 GLU cc_start: 0.6947 (OUTLIER) cc_final: 0.6638 (tm-30) REVERT: D1 73 ASP cc_start: 0.7520 (OUTLIER) cc_final: 0.7290 (m-30) REVERT: D2 66 ASP cc_start: 0.7892 (OUTLIER) cc_final: 0.7447 (m-30) REVERT: D2 94 LYS cc_start: 0.8032 (OUTLIER) cc_final: 0.7562 (mttp) REVERT: D3 83 ARG cc_start: 0.7924 (ttp80) cc_final: 0.7701 (ttp80) REVERT: D4 4 MET cc_start: 0.8845 (mmt) cc_final: 0.8517 (mtp) REVERT: D4 60 GLU cc_start: 0.8206 (OUTLIER) cc_final: 0.7931 (mt-10) REVERT: D4 79 GLN cc_start: 0.7437 (mp10) cc_final: 0.7111 (mm110) REVERT: D5 53 GLU cc_start: 0.7909 (OUTLIER) cc_final: 0.7671 (pp20) REVERT: D5 94 LYS cc_start: 0.7906 (OUTLIER) cc_final: 0.7610 (mptt) REVERT: D6 62 ARG cc_start: 0.7994 (mtm-85) cc_final: 0.7488 (mmp-170) REVERT: D6 66 ASP cc_start: 0.7890 (OUTLIER) cc_final: 0.7538 (m-30) REVERT: D8 4 MET cc_start: 0.8807 (OUTLIER) cc_final: 0.7714 (mtt) REVERT: D9 69 GLU cc_start: 0.7017 (OUTLIER) cc_final: 0.6706 (tm-30) REVERT: D9 70 ARG cc_start: 0.6608 (OUTLIER) cc_final: 0.6170 (ptt90) REVERT: EB 62 ARG cc_start: 0.7709 (mtt90) cc_final: 0.7313 (mmp-170) REVERT: ED 53 GLU cc_start: 0.7878 (OUTLIER) cc_final: 0.7519 (pp20) REVERT: ED 94 LYS cc_start: 0.7988 (OUTLIER) cc_final: 0.7206 (mptt) REVERT: EF 11 MET cc_start: 0.9160 (OUTLIER) cc_final: 0.8941 (mtm) REVERT: EF 62 ARG cc_start: 0.7648 (mtt90) cc_final: 0.7083 (mmp-170) REVERT: EG 2 LYS cc_start: 0.8657 (OUTLIER) cc_final: 0.8386 (mttp) REVERT: EG 4 MET cc_start: 0.8720 (mmt) cc_final: 0.8412 (mtp) REVERT: EH 53 GLU cc_start: 0.7829 (OUTLIER) cc_final: 0.7450 (pp20) REVERT: EH 69 GLU cc_start: 0.7030 (OUTLIER) cc_final: 0.6676 (tm-30) REVERT: EH 94 LYS cc_start: 0.7938 (OUTLIER) cc_final: 0.7167 (mptt) REVERT: EJ 7 ILE cc_start: 0.8625 (OUTLIER) cc_final: 0.8405 (pp) REVERT: EJ 94 LYS cc_start: 0.8458 (OUTLIER) cc_final: 0.7757 (mptt) REVERT: EK 60 GLU cc_start: 0.8182 (OUTLIER) cc_final: 0.7901 (mt-10) REVERT: EK 65 LYS cc_start: 0.8021 (OUTLIER) cc_final: 0.7726 (tptm) REVERT: EL 53 GLU cc_start: 0.7857 (OUTLIER) cc_final: 0.7520 (pp20) REVERT: EL 69 GLU cc_start: 0.6972 (OUTLIER) cc_final: 0.6617 (tm-30) REVERT: EL 73 ASP cc_start: 0.7896 (m-30) cc_final: 0.7664 (m-30) REVERT: EM 94 LYS cc_start: 0.8184 (OUTLIER) cc_final: 0.7938 (mttp) REVERT: EO 4 MET cc_start: 0.8877 (mmt) cc_final: 0.8554 (mtp) REVERT: EO 30 LYS cc_start: 0.7969 (OUTLIER) cc_final: 0.7647 (ptmt) REVERT: EO 60 GLU cc_start: 0.8159 (OUTLIER) cc_final: 0.7921 (mt-10) REVERT: EO 79 GLN cc_start: 0.7569 (mp10) cc_final: 0.7238 (mm110) REVERT: EP 53 GLU cc_start: 0.7885 (OUTLIER) cc_final: 0.7671 (pp20) REVERT: EP 62 ARG cc_start: 0.8693 (mtp-110) cc_final: 0.8429 (mtp-110) REVERT: EP 94 LYS cc_start: 0.7956 (OUTLIER) cc_final: 0.7676 (mptt) REVERT: EQ 66 ASP cc_start: 0.7899 (OUTLIER) cc_final: 0.7561 (m-30) REVERT: ER 69 GLU cc_start: 0.7141 (pt0) cc_final: 0.6767 (pt0) REVERT: ES 3 ILE cc_start: 0.9001 (mt) cc_final: 0.8798 (mm) REVERT: ES 4 MET cc_start: 0.8796 (OUTLIER) cc_final: 0.7702 (mtt) REVERT: ES 65 LYS cc_start: 0.7796 (OUTLIER) cc_final: 0.7516 (mptp) REVERT: ET 70 ARG cc_start: 0.6630 (OUTLIER) cc_final: 0.6167 (ptt90) REVERT: ET 75 LEU cc_start: 0.8732 (mt) cc_final: 0.8467 (tt) REVERT: EV 62 ARG cc_start: 0.7666 (mtt90) cc_final: 0.7263 (mmp-170) REVERT: EW 60 GLU cc_start: 0.8283 (OUTLIER) cc_final: 0.8055 (mm-30) REVERT: EX 73 ASP cc_start: 0.7542 (OUTLIER) cc_final: 0.7312 (m-30) REVERT: EY 66 ASP cc_start: 0.7908 (OUTLIER) cc_final: 0.7462 (m-30) REVERT: EY 94 LYS cc_start: 0.7990 (OUTLIER) cc_final: 0.7481 (mttp) REVERT: EZ 22 GLU cc_start: 0.8441 (OUTLIER) cc_final: 0.7767 (tm-30) REVERT: E0 4 MET cc_start: 0.8858 (mmt) cc_final: 0.8503 (mtp) REVERT: E0 79 GLN cc_start: 0.7497 (mp10) cc_final: 0.7166 (mm110) REVERT: E1 53 GLU cc_start: 0.7894 (OUTLIER) cc_final: 0.7653 (pp20) REVERT: E1 83 ARG cc_start: 0.8186 (OUTLIER) cc_final: 0.7823 (ttt-90) REVERT: E2 66 ASP cc_start: 0.7862 (OUTLIER) cc_final: 0.7533 (m-30) REVERT: E4 3 ILE cc_start: 0.8976 (mt) cc_final: 0.8748 (mm) REVERT: E4 4 MET cc_start: 0.8790 (OUTLIER) cc_final: 0.8498 (mtp) REVERT: E5 70 ARG cc_start: 0.6622 (OUTLIER) cc_final: 0.6171 (ptt90) REVERT: E7 62 ARG cc_start: 0.7689 (mtt90) cc_final: 0.7317 (mmp-170) outliers start: 928 outliers final: 424 residues processed: 4433 average time/residue: 2.3527 time to fit residues: 14137.1814 Evaluate side-chains 4663 residues out of total 15300 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 682 poor density : 3981 time to evaluate : 11.602 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 MET Chi-restraints excluded: chain A residue 28 TRP Chi-restraints excluded: chain A residue 44 CYS Chi-restraints excluded: chain C residue 53 GLU Chi-restraints excluded: chain C residue 69 GLU Chi-restraints excluded: chain C residue 73 ASP Chi-restraints excluded: chain D residue 48 VAL Chi-restraints excluded: chain D residue 58 ASN Chi-restraints excluded: chain D residue 66 ASP Chi-restraints excluded: chain D residue 94 LYS Chi-restraints excluded: chain E residue 34 ARG Chi-restraints excluded: chain E residue 86 SER Chi-restraints excluded: chain B residue 4 MET Chi-restraints excluded: chain B residue 44 CYS Chi-restraints excluded: chain B residue 65 LYS Chi-restraints excluded: chain F residue 70 ARG Chi-restraints excluded: chain F residue 94 LYS Chi-restraints excluded: chain G residue 36 VAL Chi-restraints excluded: chain G residue 58 ASN Chi-restraints excluded: chain G residue 84 VAL Chi-restraints excluded: chain G residue 94 LYS Chi-restraints excluded: chain H residue 47 THR Chi-restraints excluded: chain H residue 86 SER Chi-restraints excluded: chain I residue 4 MET Chi-restraints excluded: chain I residue 28 TRP Chi-restraints excluded: chain I residue 30 LYS Chi-restraints excluded: chain I residue 44 CYS Chi-restraints excluded: chain I residue 81 ASN Chi-restraints excluded: chain J residue 53 GLU Chi-restraints excluded: chain J residue 69 GLU Chi-restraints excluded: chain J residue 73 ASP Chi-restraints excluded: chain K residue 48 VAL Chi-restraints excluded: chain K residue 58 ASN Chi-restraints excluded: chain K residue 66 ASP Chi-restraints excluded: chain K residue 94 LYS Chi-restraints excluded: chain L residue 34 ARG Chi-restraints excluded: chain L residue 86 SER Chi-restraints excluded: chain M residue 44 CYS Chi-restraints excluded: chain N residue 48 VAL Chi-restraints excluded: chain N residue 53 GLU Chi-restraints excluded: chain N residue 70 ARG Chi-restraints excluded: chain O residue 32 GLU Chi-restraints excluded: chain O residue 48 VAL Chi-restraints excluded: chain O residue 66 ASP Chi-restraints excluded: chain O residue 94 LYS Chi-restraints excluded: chain P residue 47 THR Chi-restraints excluded: chain P residue 86 SER Chi-restraints excluded: chain Q residue 4 MET Chi-restraints excluded: chain Q residue 28 TRP Chi-restraints excluded: chain Q residue 30 LYS Chi-restraints excluded: chain Q residue 44 CYS Chi-restraints excluded: chain R residue 69 GLU Chi-restraints excluded: chain S residue 36 VAL Chi-restraints excluded: chain S residue 62 ARG Chi-restraints excluded: chain S residue 94 LYS Chi-restraints excluded: chain T residue 75 LEU Chi-restraints excluded: chain T residue 86 SER Chi-restraints excluded: chain U residue 4 MET Chi-restraints excluded: chain U residue 30 LYS Chi-restraints excluded: chain U residue 44 CYS Chi-restraints excluded: chain V residue 53 GLU Chi-restraints excluded: chain V residue 69 GLU Chi-restraints excluded: chain V residue 94 LYS Chi-restraints excluded: chain W residue 36 VAL Chi-restraints excluded: chain W residue 58 ASN Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 69 GLU Chi-restraints excluded: chain X residue 75 LEU Chi-restraints excluded: chain X residue 86 SER Chi-restraints excluded: chain Y residue 4 MET Chi-restraints excluded: chain Y residue 30 LYS Chi-restraints excluded: chain Y residue 44 CYS Chi-restraints excluded: chain Y residue 60 GLU Chi-restraints excluded: chain Z residue 69 GLU Chi-restraints excluded: chain 0 residue 11 MET Chi-restraints excluded: chain 0 residue 32 GLU Chi-restraints excluded: chain 0 residue 36 VAL Chi-restraints excluded: chain 0 residue 48 VAL Chi-restraints excluded: chain 0 residue 58 ASN Chi-restraints excluded: chain 0 residue 66 ASP Chi-restraints excluded: chain 0 residue 94 LYS Chi-restraints excluded: chain 1 residue 75 LEU Chi-restraints excluded: chain 1 residue 86 SER Chi-restraints excluded: chain 2 residue 28 TRP Chi-restraints excluded: chain 2 residue 44 CYS Chi-restraints excluded: chain 2 residue 60 GLU Chi-restraints excluded: chain 3 residue 53 GLU Chi-restraints excluded: chain 3 residue 94 LYS Chi-restraints excluded: chain 4 residue 7 ILE Chi-restraints excluded: chain 4 residue 48 VAL Chi-restraints excluded: chain 4 residue 94 LYS Chi-restraints excluded: chain 5 residue 22 GLU Chi-restraints excluded: chain 5 residue 86 SER Chi-restraints excluded: chain 6 residue 4 MET Chi-restraints excluded: chain 6 residue 28 TRP Chi-restraints excluded: chain 6 residue 44 CYS Chi-restraints excluded: chain 7 residue 48 VAL Chi-restraints excluded: chain 7 residue 53 GLU Chi-restraints excluded: chain 7 residue 69 GLU Chi-restraints excluded: chain 7 residue 83 ARG Chi-restraints excluded: chain 8 residue 7 ILE Chi-restraints excluded: chain 8 residue 48 VAL Chi-restraints excluded: chain 8 residue 53 GLU Chi-restraints excluded: chain 8 residue 94 LYS Chi-restraints excluded: chain 9 residue 34 ARG Chi-restraints excluded: chain 9 residue 75 LEU Chi-restraints excluded: chain 9 residue 86 SER Chi-restraints excluded: chain a residue 4 MET Chi-restraints excluded: chain a residue 28 TRP Chi-restraints excluded: chain a residue 44 CYS Chi-restraints excluded: chain a residue 60 GLU Chi-restraints excluded: chain b residue 48 VAL Chi-restraints excluded: chain b residue 53 GLU Chi-restraints excluded: chain b residue 69 GLU Chi-restraints excluded: chain c residue 7 ILE Chi-restraints excluded: chain c residue 48 VAL Chi-restraints excluded: chain d residue 86 SER Chi-restraints excluded: chain e residue 4 MET Chi-restraints excluded: chain e residue 28 TRP Chi-restraints excluded: chain e residue 44 CYS Chi-restraints excluded: chain e residue 60 GLU Chi-restraints excluded: chain f residue 53 GLU Chi-restraints excluded: chain f residue 73 ASP Chi-restraints excluded: chain g residue 48 VAL Chi-restraints excluded: chain g residue 58 ASN Chi-restraints excluded: chain g residue 66 ASP Chi-restraints excluded: chain h residue 34 ARG Chi-restraints excluded: chain h residue 86 SER Chi-restraints excluded: chain i residue 4 MET Chi-restraints excluded: chain i residue 30 LYS Chi-restraints excluded: chain i residue 44 CYS Chi-restraints excluded: chain i residue 60 GLU Chi-restraints excluded: chain j residue 48 VAL Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 83 ARG Chi-restraints excluded: chain k residue 36 VAL Chi-restraints excluded: chain k residue 48 VAL Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain l residue 86 SER Chi-restraints excluded: chain m residue 4 MET Chi-restraints excluded: chain m residue 28 TRP Chi-restraints excluded: chain m residue 44 CYS Chi-restraints excluded: chain n residue 39 GLN Chi-restraints excluded: chain n residue 69 GLU Chi-restraints excluded: chain n residue 70 ARG Chi-restraints excluded: chain o residue 48 VAL Chi-restraints excluded: chain o residue 58 ASN Chi-restraints excluded: chain o residue 94 LYS Chi-restraints excluded: chain p residue 47 THR Chi-restraints excluded: chain p residue 58 ASN Chi-restraints excluded: chain p residue 86 SER Chi-restraints excluded: chain q residue 4 MET Chi-restraints excluded: chain q residue 30 LYS Chi-restraints excluded: chain q residue 44 CYS Chi-restraints excluded: chain r residue 66 ASP Chi-restraints excluded: chain r residue 94 LYS Chi-restraints excluded: chain s residue 48 VAL Chi-restraints excluded: chain s residue 94 LYS Chi-restraints excluded: chain t residue 34 ARG Chi-restraints excluded: chain t residue 75 LEU Chi-restraints excluded: chain t residue 86 SER Chi-restraints excluded: chain u residue 4 MET Chi-restraints excluded: chain u residue 28 TRP Chi-restraints excluded: chain u residue 30 LYS Chi-restraints excluded: chain u residue 44 CYS Chi-restraints excluded: chain u residue 51 LEU Chi-restraints excluded: chain u residue 60 GLU Chi-restraints excluded: chain w residue 32 GLU Chi-restraints excluded: chain w residue 36 VAL Chi-restraints excluded: chain w residue 62 ARG Chi-restraints excluded: chain x residue 70 ARG Chi-restraints excluded: chain x residue 75 LEU Chi-restraints excluded: chain x residue 86 SER Chi-restraints excluded: chain y residue 30 LYS Chi-restraints excluded: chain y residue 44 CYS Chi-restraints excluded: chain z residue 69 GLU Chi-restraints excluded: chain AA residue 32 GLU Chi-restraints excluded: chain AA residue 36 VAL Chi-restraints excluded: chain AA residue 58 ASN Chi-restraints excluded: chain AB residue 34 ARG Chi-restraints excluded: chain AB residue 75 LEU Chi-restraints excluded: chain AB residue 86 SER Chi-restraints excluded: chain AC residue 4 MET Chi-restraints excluded: chain AC residue 44 CYS Chi-restraints excluded: chain AC residue 60 GLU Chi-restraints excluded: chain AD residue 53 GLU Chi-restraints excluded: chain AD residue 70 ARG Chi-restraints excluded: chain AE residue 36 VAL Chi-restraints excluded: chain AE residue 58 ASN Chi-restraints excluded: chain AE residue 94 LYS Chi-restraints excluded: chain AF residue 47 THR Chi-restraints excluded: chain AF residue 86 SER Chi-restraints excluded: chain AG residue 4 MET Chi-restraints excluded: chain AG residue 30 LYS Chi-restraints excluded: chain AG residue 44 CYS Chi-restraints excluded: chain AH residue 53 GLU Chi-restraints excluded: chain AH residue 73 ASP Chi-restraints excluded: chain AH residue 83 ARG Chi-restraints excluded: chain AI residue 48 VAL Chi-restraints excluded: chain AI residue 58 ASN Chi-restraints excluded: chain AI residue 66 ASP Chi-restraints excluded: chain AJ residue 34 ARG Chi-restraints excluded: chain AJ residue 86 SER Chi-restraints excluded: chain AK residue 4 MET Chi-restraints excluded: chain AK residue 44 CYS Chi-restraints excluded: chain AK residue 65 LYS Chi-restraints excluded: chain AL residue 48 VAL Chi-restraints excluded: chain AL residue 53 GLU Chi-restraints excluded: chain AL residue 75 LEU Chi-restraints excluded: chain AM residue 48 VAL Chi-restraints excluded: chain AM residue 66 ASP Chi-restraints excluded: chain AN residue 47 THR Chi-restraints excluded: chain AN residue 86 SER Chi-restraints excluded: chain AO residue 4 MET Chi-restraints excluded: chain AO residue 28 TRP Chi-restraints excluded: chain AO residue 44 CYS Chi-restraints excluded: chain AO residue 60 GLU Chi-restraints excluded: chain AO residue 65 LYS Chi-restraints excluded: chain AP residue 53 GLU Chi-restraints excluded: chain AP residue 69 GLU Chi-restraints excluded: chain AP residue 73 ASP Chi-restraints excluded: chain AQ residue 48 VAL Chi-restraints excluded: chain AQ residue 58 ASN Chi-restraints excluded: chain AQ residue 66 ASP Chi-restraints excluded: chain AR residue 34 ARG Chi-restraints excluded: chain AS residue 4 MET Chi-restraints excluded: chain AS residue 44 CYS Chi-restraints excluded: chain AS residue 60 GLU Chi-restraints excluded: chain AS residue 65 LYS Chi-restraints excluded: chain AT residue 12 ILE Chi-restraints excluded: chain AT residue 48 VAL Chi-restraints excluded: chain AT residue 53 GLU Chi-restraints excluded: chain AT residue 66 ASP Chi-restraints excluded: chain AT residue 83 ARG Chi-restraints excluded: chain AT residue 94 LYS Chi-restraints excluded: chain AU residue 12 ILE Chi-restraints excluded: chain AU residue 32 GLU Chi-restraints excluded: chain AU residue 36 VAL Chi-restraints excluded: chain AU residue 48 VAL Chi-restraints excluded: chain AU residue 62 ARG Chi-restraints excluded: chain AU residue 66 ASP Chi-restraints excluded: chain AV residue 47 THR Chi-restraints excluded: chain AV residue 86 SER Chi-restraints excluded: chain AW residue 4 MET Chi-restraints excluded: chain AW residue 44 CYS Chi-restraints excluded: chain AX residue 53 GLU Chi-restraints excluded: chain AX residue 69 GLU Chi-restraints excluded: chain AX residue 70 ARG Chi-restraints excluded: chain AY residue 58 ASN Chi-restraints excluded: chain AY residue 66 ASP Chi-restraints excluded: chain AY residue 94 LYS Chi-restraints excluded: chain AZ residue 47 THR Chi-restraints excluded: chain AZ residue 58 ASN Chi-restraints excluded: chain AZ residue 86 SER Chi-restraints excluded: chain A0 residue 2 LYS Chi-restraints excluded: chain A0 residue 4 MET Chi-restraints excluded: chain A0 residue 28 TRP Chi-restraints excluded: chain A0 residue 44 CYS Chi-restraints excluded: chain A1 residue 48 VAL Chi-restraints excluded: chain A2 residue 7 ILE Chi-restraints excluded: chain A2 residue 11 MET Chi-restraints excluded: chain A2 residue 48 VAL Chi-restraints excluded: chain A2 residue 58 ASN Chi-restraints excluded: chain A2 residue 94 LYS Chi-restraints excluded: chain A3 residue 86 SER Chi-restraints excluded: chain A4 residue 4 MET Chi-restraints excluded: chain A4 residue 28 TRP Chi-restraints excluded: chain A4 residue 44 CYS Chi-restraints excluded: chain A4 residue 60 GLU Chi-restraints excluded: chain A4 residue 65 LYS Chi-restraints excluded: chain A5 residue 53 GLU Chi-restraints excluded: chain A5 residue 69 GLU Chi-restraints excluded: chain A6 residue 7 ILE Chi-restraints excluded: chain A6 residue 48 VAL Chi-restraints excluded: chain A7 residue 86 SER Chi-restraints excluded: chain A8 residue 28 TRP Chi-restraints excluded: chain A8 residue 44 CYS Chi-restraints excluded: chain A8 residue 60 GLU Chi-restraints excluded: chain A8 residue 65 LYS Chi-restraints excluded: chain A9 residue 48 VAL Chi-restraints excluded: chain A9 residue 53 GLU Chi-restraints excluded: chain A9 residue 69 GLU Chi-restraints excluded: chain A9 residue 94 LYS Chi-restraints excluded: chain BA residue 7 ILE Chi-restraints excluded: chain BA residue 48 VAL Chi-restraints excluded: chain BA residue 94 LYS Chi-restraints excluded: chain BB residue 86 SER Chi-restraints excluded: chain BC residue 30 LYS Chi-restraints excluded: chain BC residue 44 CYS Chi-restraints excluded: chain BC residue 60 GLU Chi-restraints excluded: chain BD residue 48 VAL Chi-restraints excluded: chain BD residue 53 GLU Chi-restraints excluded: chain BD residue 94 LYS Chi-restraints excluded: chain BE residue 36 VAL Chi-restraints excluded: chain BE residue 48 VAL Chi-restraints excluded: chain BE residue 66 ASP Chi-restraints excluded: chain BF residue 47 THR Chi-restraints excluded: chain BF residue 86 SER Chi-restraints excluded: chain BG residue 30 LYS Chi-restraints excluded: chain BG residue 44 CYS Chi-restraints excluded: chain BG residue 60 GLU Chi-restraints excluded: chain BH residue 39 GLN Chi-restraints excluded: chain BH residue 53 GLU Chi-restraints excluded: chain BI residue 36 VAL Chi-restraints excluded: chain BI residue 84 VAL Chi-restraints excluded: chain BJ residue 47 THR Chi-restraints excluded: chain BJ residue 86 SER Chi-restraints excluded: chain BK residue 30 LYS Chi-restraints excluded: chain BK residue 44 CYS Chi-restraints excluded: chain BK residue 60 GLU Chi-restraints excluded: chain BL residue 53 GLU Chi-restraints excluded: chain BL residue 69 GLU Chi-restraints excluded: chain BM residue 48 VAL Chi-restraints excluded: chain BM residue 58 ASN Chi-restraints excluded: chain BM residue 66 ASP Chi-restraints excluded: chain BM residue 94 LYS Chi-restraints excluded: chain BN residue 34 ARG Chi-restraints excluded: chain BN residue 86 SER Chi-restraints excluded: chain BO residue 4 MET Chi-restraints excluded: chain BO residue 44 CYS Chi-restraints excluded: chain BO residue 60 GLU Chi-restraints excluded: chain BO residue 65 LYS Chi-restraints excluded: chain BO residue 81 ASN Chi-restraints excluded: chain BP residue 12 ILE Chi-restraints excluded: chain BP residue 48 VAL Chi-restraints excluded: chain BP residue 66 ASP Chi-restraints excluded: chain BQ residue 36 VAL Chi-restraints excluded: chain BQ residue 48 VAL Chi-restraints excluded: chain BQ residue 66 ASP Chi-restraints excluded: chain BR residue 34 ARG Chi-restraints excluded: chain BR residue 47 THR Chi-restraints excluded: chain BR residue 86 SER Chi-restraints excluded: chain BS residue 44 CYS Chi-restraints excluded: chain BT residue 53 GLU Chi-restraints excluded: chain BT residue 70 ARG Chi-restraints excluded: chain BU residue 36 VAL Chi-restraints excluded: chain BU residue 58 ASN Chi-restraints excluded: chain BU residue 84 VAL Chi-restraints excluded: chain BV residue 47 THR Chi-restraints excluded: chain BV residue 86 SER Chi-restraints excluded: chain BW residue 28 TRP Chi-restraints excluded: chain BW residue 30 LYS Chi-restraints excluded: chain BW residue 44 CYS Chi-restraints excluded: chain BW residue 60 GLU Chi-restraints excluded: chain BW residue 65 LYS Chi-restraints excluded: chain BX residue 53 GLU Chi-restraints excluded: chain BX residue 69 GLU Chi-restraints excluded: chain BX residue 73 ASP Chi-restraints excluded: chain BY residue 48 VAL Chi-restraints excluded: chain BY residue 58 ASN Chi-restraints excluded: chain BY residue 66 ASP Chi-restraints excluded: chain BY residue 94 LYS Chi-restraints excluded: chain BZ residue 34 ARG Chi-restraints excluded: chain BZ residue 86 SER Chi-restraints excluded: chain B0 residue 4 MET Chi-restraints excluded: chain B0 residue 44 CYS Chi-restraints excluded: chain B1 residue 53 GLU Chi-restraints excluded: chain B1 residue 69 GLU Chi-restraints excluded: chain B1 residue 70 ARG Chi-restraints excluded: chain B2 residue 12 ILE Chi-restraints excluded: chain B2 residue 36 VAL Chi-restraints excluded: chain B2 residue 58 ASN Chi-restraints excluded: chain B2 residue 84 VAL Chi-restraints excluded: chain B2 residue 94 LYS Chi-restraints excluded: chain B3 residue 34 ARG Chi-restraints excluded: chain B3 residue 47 THR Chi-restraints excluded: chain B3 residue 86 SER Chi-restraints excluded: chain B4 residue 4 MET Chi-restraints excluded: chain B4 residue 28 TRP Chi-restraints excluded: chain B4 residue 30 LYS Chi-restraints excluded: chain B4 residue 44 CYS Chi-restraints excluded: chain B4 residue 60 GLU Chi-restraints excluded: chain B4 residue 65 LYS Chi-restraints excluded: chain B4 residue 81 ASN Chi-restraints excluded: chain B5 residue 53 GLU Chi-restraints excluded: chain B5 residue 69 GLU Chi-restraints excluded: chain B5 residue 73 ASP Chi-restraints excluded: chain B5 residue 83 ARG Chi-restraints excluded: chain B6 residue 58 ASN Chi-restraints excluded: chain B6 residue 66 ASP Chi-restraints excluded: chain B7 residue 34 ARG Chi-restraints excluded: chain B7 residue 86 SER Chi-restraints excluded: chain B8 residue 4 MET Chi-restraints excluded: chain B8 residue 28 TRP Chi-restraints excluded: chain B8 residue 44 CYS Chi-restraints excluded: chain B8 residue 60 GLU Chi-restraints excluded: chain B9 residue 48 VAL Chi-restraints excluded: chain B9 residue 53 GLU Chi-restraints excluded: chain B9 residue 66 ASP Chi-restraints excluded: chain B9 residue 83 ARG Chi-restraints excluded: chain B9 residue 94 LYS Chi-restraints excluded: chain CA residue 36 VAL Chi-restraints excluded: chain CA residue 48 VAL Chi-restraints excluded: chain CA residue 62 ARG Chi-restraints excluded: chain CA residue 66 ASP Chi-restraints excluded: chain CB residue 47 THR Chi-restraints excluded: chain CC residue 4 MET Chi-restraints excluded: chain CC residue 30 LYS Chi-restraints excluded: chain CC residue 44 CYS Chi-restraints excluded: chain CD residue 69 GLU Chi-restraints excluded: chain CE residue 12 ILE Chi-restraints excluded: chain CE residue 36 VAL Chi-restraints excluded: chain CE residue 48 VAL Chi-restraints excluded: chain CE residue 94 LYS Chi-restraints excluded: chain CF residue 34 ARG Chi-restraints excluded: chain CF residue 75 LEU Chi-restraints excluded: chain CF residue 86 SER Chi-restraints excluded: chain CG residue 44 CYS Chi-restraints excluded: chain CH residue 69 GLU Chi-restraints excluded: chain CI residue 36 VAL Chi-restraints excluded: chain CI residue 62 ARG Chi-restraints excluded: chain CJ residue 34 ARG Chi-restraints excluded: chain CJ residue 75 LEU Chi-restraints excluded: chain CJ residue 86 SER Chi-restraints excluded: chain CK residue 28 TRP Chi-restraints excluded: chain CK residue 30 LYS Chi-restraints excluded: chain CK residue 44 CYS Chi-restraints excluded: chain CL residue 69 GLU Chi-restraints excluded: chain CM residue 32 GLU Chi-restraints excluded: chain CM residue 36 VAL Chi-restraints excluded: chain CM residue 48 VAL Chi-restraints excluded: chain CM residue 58 ASN Chi-restraints excluded: chain CM residue 62 ARG Chi-restraints excluded: chain CN residue 34 ARG Chi-restraints excluded: chain CN residue 75 LEU Chi-restraints excluded: chain CO residue 28 TRP Chi-restraints excluded: chain CO residue 44 CYS Chi-restraints excluded: chain CP residue 48 VAL Chi-restraints excluded: chain CP residue 53 GLU Chi-restraints excluded: chain CP residue 69 GLU Chi-restraints excluded: chain CQ residue 7 ILE Chi-restraints excluded: chain CQ residue 48 VAL Chi-restraints excluded: chain CQ residue 62 ARG Chi-restraints excluded: chain CR residue 34 ARG Chi-restraints excluded: chain CR residue 70 ARG Chi-restraints excluded: chain CR residue 75 LEU Chi-restraints excluded: chain CR residue 86 SER Chi-restraints excluded: chain CS residue 19 MET Chi-restraints excluded: chain CS residue 28 TRP Chi-restraints excluded: chain CS residue 44 CYS Chi-restraints excluded: chain CS residue 60 GLU Chi-restraints excluded: chain CT residue 53 GLU Chi-restraints excluded: chain CT residue 69 GLU Chi-restraints excluded: chain CU residue 7 ILE Chi-restraints excluded: chain CU residue 48 VAL Chi-restraints excluded: chain CU residue 62 ARG Chi-restraints excluded: chain CU residue 94 LYS Chi-restraints excluded: chain CV residue 84 VAL Chi-restraints excluded: chain CW residue 28 TRP Chi-restraints excluded: chain CW residue 30 LYS Chi-restraints excluded: chain CW residue 44 CYS Chi-restraints excluded: chain CX residue 48 VAL Chi-restraints excluded: chain CX residue 53 GLU Chi-restraints excluded: chain CX residue 69 GLU Chi-restraints excluded: chain CX residue 94 LYS Chi-restraints excluded: chain CY residue 7 ILE Chi-restraints excluded: chain CY residue 48 VAL Chi-restraints excluded: chain CY residue 94 LYS Chi-restraints excluded: chain CZ residue 86 SER Chi-restraints excluded: chain C0 residue 4 MET Chi-restraints excluded: chain C0 residue 28 TRP Chi-restraints excluded: chain C0 residue 30 LYS Chi-restraints excluded: chain C0 residue 44 CYS Chi-restraints excluded: chain C0 residue 60 GLU Chi-restraints excluded: chain C0 residue 65 LYS Chi-restraints excluded: chain C1 residue 53 GLU Chi-restraints excluded: chain C1 residue 69 GLU Chi-restraints excluded: chain C2 residue 48 VAL Chi-restraints excluded: chain C2 residue 58 ASN Chi-restraints excluded: chain C2 residue 66 ASP Chi-restraints excluded: chain C2 residue 94 LYS Chi-restraints excluded: chain C3 residue 34 ARG Chi-restraints excluded: chain C3 residue 86 SER Chi-restraints excluded: chain C4 residue 4 MET Chi-restraints excluded: chain C4 residue 44 CYS Chi-restraints excluded: chain C5 residue 48 VAL Chi-restraints excluded: chain C5 residue 66 ASP Chi-restraints excluded: chain C6 residue 48 VAL Chi-restraints excluded: chain C6 residue 66 ASP Chi-restraints excluded: chain C7 residue 47 THR Chi-restraints excluded: chain C7 residue 86 SER Chi-restraints excluded: chain C8 residue 4 MET Chi-restraints excluded: chain C8 residue 44 CYS Chi-restraints excluded: chain C9 residue 69 GLU Chi-restraints excluded: chain C9 residue 70 ARG Chi-restraints excluded: chain DA residue 36 VAL Chi-restraints excluded: chain DA residue 58 ASN Chi-restraints excluded: chain DA residue 94 LYS Chi-restraints excluded: chain DB residue 47 THR Chi-restraints excluded: chain DB residue 86 SER Chi-restraints excluded: chain DC residue 4 MET Chi-restraints excluded: chain DC residue 28 TRP Chi-restraints excluded: chain DC residue 30 LYS Chi-restraints excluded: chain DC residue 44 CYS Chi-restraints excluded: chain DD residue 69 GLU Chi-restraints excluded: chain DE residue 32 GLU Chi-restraints excluded: chain DE residue 36 VAL Chi-restraints excluded: chain DE residue 48 VAL Chi-restraints excluded: chain DF residue 34 ARG Chi-restraints excluded: chain DF residue 75 LEU Chi-restraints excluded: chain DF residue 86 SER Chi-restraints excluded: chain DG residue 4 MET Chi-restraints excluded: chain DG residue 28 TRP Chi-restraints excluded: chain DG residue 30 LYS Chi-restraints excluded: chain DG residue 44 CYS Chi-restraints excluded: chain DH residue 70 ARG Chi-restraints excluded: chain DI residue 12 ILE Chi-restraints excluded: chain DI residue 32 GLU Chi-restraints excluded: chain DI residue 36 VAL Chi-restraints excluded: chain DI residue 48 VAL Chi-restraints excluded: chain DI residue 58 ASN Chi-restraints excluded: chain DJ residue 34 ARG Chi-restraints excluded: chain DJ residue 75 LEU Chi-restraints excluded: chain DK residue 28 TRP Chi-restraints excluded: chain DK residue 30 LYS Chi-restraints excluded: chain DK residue 44 CYS Chi-restraints excluded: chain DK residue 65 LYS Chi-restraints excluded: chain DL residue 69 GLU Chi-restraints excluded: chain DM residue 11 MET Chi-restraints excluded: chain DM residue 36 VAL Chi-restraints excluded: chain DN residue 75 LEU Chi-restraints excluded: chain DN residue 86 SER Chi-restraints excluded: chain DO residue 4 MET Chi-restraints excluded: chain DO residue 44 CYS Chi-restraints excluded: chain DP residue 53 GLU Chi-restraints excluded: chain DP residue 70 ARG Chi-restraints excluded: chain DP residue 83 ARG Chi-restraints excluded: chain DQ residue 36 VAL Chi-restraints excluded: chain DQ residue 58 ASN Chi-restraints excluded: chain DR residue 47 THR Chi-restraints excluded: chain DR residue 86 SER Chi-restraints excluded: chain DS residue 4 MET Chi-restraints excluded: chain DS residue 28 TRP Chi-restraints excluded: chain DS residue 44 CYS Chi-restraints excluded: chain DS residue 65 LYS Chi-restraints excluded: chain DT residue 53 GLU Chi-restraints excluded: chain DT residue 66 ASP Chi-restraints excluded: chain DT residue 73 ASP Chi-restraints excluded: chain DT residue 83 ARG Chi-restraints excluded: chain DU residue 48 VAL Chi-restraints excluded: chain DU residue 58 ASN Chi-restraints excluded: chain DU residue 66 ASP Chi-restraints excluded: chain DV residue 34 ARG Chi-restraints excluded: chain DW residue 4 MET Chi-restraints excluded: chain DW residue 44 CYS Chi-restraints excluded: chain DW residue 60 GLU Chi-restraints excluded: chain DW residue 65 LYS Chi-restraints excluded: chain DX residue 48 VAL Chi-restraints excluded: chain DX residue 53 GLU Chi-restraints excluded: chain DX residue 83 ARG Chi-restraints excluded: chain DX residue 94 LYS Chi-restraints excluded: chain DY residue 36 VAL Chi-restraints excluded: chain DY residue 48 VAL Chi-restraints excluded: chain DY residue 66 ASP Chi-restraints excluded: chain DZ residue 47 THR Chi-restraints excluded: chain DZ residue 86 SER Chi-restraints excluded: chain D0 residue 4 MET Chi-restraints excluded: chain D0 residue 30 LYS Chi-restraints excluded: chain D0 residue 44 CYS Chi-restraints excluded: chain D0 residue 60 GLU Chi-restraints excluded: chain D0 residue 65 LYS Chi-restraints excluded: chain D0 residue 81 ASN Chi-restraints excluded: chain D1 residue 53 GLU Chi-restraints excluded: chain D1 residue 69 GLU Chi-restraints excluded: chain D1 residue 73 ASP Chi-restraints excluded: chain D1 residue 75 LEU Chi-restraints excluded: chain D1 residue 83 ARG Chi-restraints excluded: chain D2 residue 48 VAL Chi-restraints excluded: chain D2 residue 58 ASN Chi-restraints excluded: chain D2 residue 66 ASP Chi-restraints excluded: chain D2 residue 94 LYS Chi-restraints excluded: chain D3 residue 34 ARG Chi-restraints excluded: chain D3 residue 86 SER Chi-restraints excluded: chain D4 residue 44 CYS Chi-restraints excluded: chain D4 residue 60 GLU Chi-restraints excluded: chain D4 residue 65 LYS Chi-restraints excluded: chain D5 residue 48 VAL Chi-restraints excluded: chain D5 residue 53 GLU Chi-restraints excluded: chain D5 residue 66 ASP Chi-restraints excluded: chain D5 residue 94 LYS Chi-restraints excluded: chain D6 residue 36 VAL Chi-restraints excluded: chain D6 residue 66 ASP Chi-restraints excluded: chain D6 residue 75 LEU Chi-restraints excluded: chain D7 residue 47 THR Chi-restraints excluded: chain D7 residue 86 SER Chi-restraints excluded: chain D8 residue 4 MET Chi-restraints excluded: chain D8 residue 44 CYS Chi-restraints excluded: chain D9 residue 69 GLU Chi-restraints excluded: chain D9 residue 70 ARG Chi-restraints excluded: chain EA residue 36 VAL Chi-restraints excluded: chain EA residue 84 VAL Chi-restraints excluded: chain EB residue 47 THR Chi-restraints excluded: chain EB residue 86 SER Chi-restraints excluded: chain EC residue 28 TRP Chi-restraints excluded: chain EC residue 44 CYS Chi-restraints excluded: chain ED residue 48 VAL Chi-restraints excluded: chain ED residue 53 GLU Chi-restraints excluded: chain ED residue 94 LYS Chi-restraints excluded: chain EE residue 7 ILE Chi-restraints excluded: chain EE residue 48 VAL Chi-restraints excluded: chain EF residue 11 MET Chi-restraints excluded: chain EF residue 58 ASN Chi-restraints excluded: chain EF residue 86 SER Chi-restraints excluded: chain EG residue 2 LYS Chi-restraints excluded: chain EG residue 28 TRP Chi-restraints excluded: chain EG residue 44 CYS Chi-restraints excluded: chain EG residue 60 GLU Chi-restraints excluded: chain EH residue 53 GLU Chi-restraints excluded: chain EH residue 69 GLU Chi-restraints excluded: chain EH residue 94 LYS Chi-restraints excluded: chain EI residue 7 ILE Chi-restraints excluded: chain EI residue 48 VAL Chi-restraints excluded: chain EI residue 84 VAL Chi-restraints excluded: chain EI residue 94 LYS Chi-restraints excluded: chain EJ residue 7 ILE Chi-restraints excluded: chain EJ residue 58 ASN Chi-restraints excluded: chain EJ residue 86 SER Chi-restraints excluded: chain EJ residue 94 LYS Chi-restraints excluded: chain EK residue 28 TRP Chi-restraints excluded: chain EK residue 30 LYS Chi-restraints excluded: chain EK residue 44 CYS Chi-restraints excluded: chain EK residue 60 GLU Chi-restraints excluded: chain EK residue 65 LYS Chi-restraints excluded: chain EL residue 48 VAL Chi-restraints excluded: chain EL residue 53 GLU Chi-restraints excluded: chain EL residue 69 GLU Chi-restraints excluded: chain EM residue 7 ILE Chi-restraints excluded: chain EM residue 48 VAL Chi-restraints excluded: chain EM residue 94 LYS Chi-restraints excluded: chain EN residue 75 LEU Chi-restraints excluded: chain EO residue 30 LYS Chi-restraints excluded: chain EO residue 44 CYS Chi-restraints excluded: chain EO residue 60 GLU Chi-restraints excluded: chain EO residue 65 LYS Chi-restraints excluded: chain EP residue 48 VAL Chi-restraints excluded: chain EP residue 53 GLU Chi-restraints excluded: chain EP residue 94 LYS Chi-restraints excluded: chain EQ residue 12 ILE Chi-restraints excluded: chain EQ residue 48 VAL Chi-restraints excluded: chain EQ residue 66 ASP Chi-restraints excluded: chain ER residue 34 ARG Chi-restraints excluded: chain ER residue 86 SER Chi-restraints excluded: chain ES residue 4 MET Chi-restraints excluded: chain ES residue 44 CYS Chi-restraints excluded: chain ES residue 65 LYS Chi-restraints excluded: chain ET residue 53 GLU Chi-restraints excluded: chain ET residue 70 ARG Chi-restraints excluded: chain EU residue 36 VAL Chi-restraints excluded: chain EU residue 58 ASN Chi-restraints excluded: chain EV residue 47 THR Chi-restraints excluded: chain EW residue 28 TRP Chi-restraints excluded: chain EW residue 44 CYS Chi-restraints excluded: chain EW residue 60 GLU Chi-restraints excluded: chain EX residue 53 GLU Chi-restraints excluded: chain EX residue 73 ASP Chi-restraints excluded: chain EY residue 48 VAL Chi-restraints excluded: chain EY residue 58 ASN Chi-restraints excluded: chain EY residue 66 ASP Chi-restraints excluded: chain EY residue 94 LYS Chi-restraints excluded: chain EZ residue 22 GLU Chi-restraints excluded: chain EZ residue 34 ARG Chi-restraints excluded: chain EZ residue 86 SER Chi-restraints excluded: chain E0 residue 44 CYS Chi-restraints excluded: chain E0 residue 51 LEU Chi-restraints excluded: chain E1 residue 53 GLU Chi-restraints excluded: chain E1 residue 66 ASP Chi-restraints excluded: chain E1 residue 83 ARG Chi-restraints excluded: chain E2 residue 12 ILE Chi-restraints excluded: chain E2 residue 36 VAL Chi-restraints excluded: chain E2 residue 48 VAL Chi-restraints excluded: chain E2 residue 66 ASP Chi-restraints excluded: chain E3 residue 47 THR Chi-restraints excluded: chain E3 residue 86 SER Chi-restraints excluded: chain E4 residue 4 MET Chi-restraints excluded: chain E4 residue 44 CYS Chi-restraints excluded: chain E5 residue 53 GLU Chi-restraints excluded: chain E5 residue 70 ARG Chi-restraints excluded: chain E6 residue 36 VAL Chi-restraints excluded: chain E6 residue 58 ASN Chi-restraints excluded: chain E7 residue 47 THR Chi-restraints excluded: chain E7 residue 86 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2100 random chunks: chunk 1958 optimal weight: 6.9990 chunk 229 optimal weight: 5.9990 chunk 1157 optimal weight: 0.9980 chunk 1483 optimal weight: 5.9990 chunk 1149 optimal weight: 10.0000 chunk 1710 optimal weight: 3.9990 chunk 1134 optimal weight: 0.0020 chunk 2024 optimal weight: 10.0000 chunk 1266 optimal weight: 4.9990 chunk 1233 optimal weight: 20.0000 chunk 934 optimal weight: 10.0000 overall best weight: 3.1994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 79 GLN B 79 GLN F 90 ASN I 79 GLN M 21 HIS M 79 GLN O 58 ASN S 58 ASN U 79 GLN 2 21 HIS a 79 GLN e 79 GLN i 21 HIS i 36 GLN m 79 GLN n 90 ASN u 79 GLN y 79 GLN AD 90 ASN AG 79 GLN AK 21 HIS AK 36 GLN AM 58 ASN AO 79 GLN AS 21 HIS AS 36 GLN AS 79 GLN AU 58 ASN AX 90 ASN BC 36 GLN BC 79 GLN BG 79 GLN BH 90 ASN BK 79 GLN BO 36 GLN BQ 58 ASN BS 36 GLN BS 79 GLN BT 90 ASN BW 79 GLN B0 79 GLN B1 90 ASN B8 21 HIS B8 36 GLN CL 79 HIS CO 79 GLN CQ 58 ASN CW 81 ASN C0 79 GLN C4 21 HIS C6 58 ASN C8 79 GLN C9 90 ASN DG 79 GLN DO 79 GLN DP 90 ASN DS 79 GLN DW 21 HIS DW 36 GLN D0 79 GLN D4 21 HIS D4 36 GLN D8 79 GLN D9 79 HIS D9 90 ASN EG 79 GLN EG 81 ASN EO 21 HIS EO 36 GLN EO 79 GLN EQ 39 GLN EQ 58 ASN ES 79 GLN ET 90 ASN EW 79 GLN E0 21 HIS E4 79 GLN E5 90 ASN Total number of N/Q/H flips: 78 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8637 moved from start: 0.2358 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 156540 Z= 0.258 Angle : 0.584 6.779 212400 Z= 0.310 Chirality : 0.043 0.154 25500 Planarity : 0.004 0.044 27960 Dihedral : 6.019 179.880 22860 Min Nonbonded Distance : 2.128 Molprobity Statistics. All-atom Clashscore : 9.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.94 % Favored : 99.06 % Rotamer: Outliers : 5.80 % Allowed : 21.83 % Favored : 72.37 % 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: 0.15 (0.06), residues: 20940 helix: 0.51 (0.06), residues: 7080 sheet: 1.25 (0.07), residues: 5040 loop : -0.90 (0.06), residues: 8820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRPDG 28 HIS 0.007 0.001 HIS C 79 PHE 0.005 0.001 PHE r 40 TYR 0.011 0.002 TYR g 45 ARG 0.007 0.001 ARGAF 70 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 41880 Ramachandran restraints generated. 20940 Oldfield, 0 Emsley, 20940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 41880 Ramachandran restraints generated. 20940 Oldfield, 0 Emsley, 20940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4930 residues out of total 15300 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 887 poor density : 4043 time to evaluate : 10.975 Fit side-chains revert: symmetry clash REVERT: A 4 MET cc_start: 0.8806 (OUTLIER) cc_final: 0.8282 (mmt) REVERT: C 53 GLU cc_start: 0.7849 (OUTLIER) cc_final: 0.7576 (pp20) REVERT: C 69 GLU cc_start: 0.6904 (OUTLIER) cc_final: 0.6655 (tm-30) REVERT: C 73 ASP cc_start: 0.7549 (OUTLIER) cc_final: 0.7323 (m-30) REVERT: D 66 ASP cc_start: 0.7931 (OUTLIER) cc_final: 0.7463 (m-30) REVERT: D 94 LYS cc_start: 0.8048 (OUTLIER) cc_final: 0.7541 (mttp) REVERT: B 4 MET cc_start: 0.8782 (OUTLIER) cc_final: 0.7757 (mtt) REVERT: B 65 LYS cc_start: 0.7846 (OUTLIER) cc_final: 0.7562 (mptp) REVERT: F 69 GLU cc_start: 0.6795 (tm-30) cc_final: 0.6447 (tm-30) REVERT: F 70 ARG cc_start: 0.6628 (OUTLIER) cc_final: 0.6170 (ptt90) REVERT: F 94 LYS cc_start: 0.7864 (OUTLIER) cc_final: 0.7640 (mptt) REVERT: H 62 ARG cc_start: 0.7753 (mtt90) cc_final: 0.7351 (mmp-170) REVERT: I 4 MET cc_start: 0.8807 (OUTLIER) cc_final: 0.8283 (mmt) REVERT: I 60 GLU cc_start: 0.8277 (OUTLIER) cc_final: 0.8076 (mm-30) REVERT: I 81 ASN cc_start: 0.7533 (OUTLIER) cc_final: 0.7239 (p0) REVERT: J 53 GLU cc_start: 0.7857 (OUTLIER) cc_final: 0.7611 (pp20) REVERT: J 73 ASP cc_start: 0.7558 (OUTLIER) cc_final: 0.7312 (m-30) REVERT: K 66 ASP cc_start: 0.7934 (OUTLIER) cc_final: 0.7468 (m-30) REVERT: K 94 LYS cc_start: 0.8041 (OUTLIER) cc_final: 0.7571 (mttp) REVERT: N 53 GLU cc_start: 0.7892 (OUTLIER) cc_final: 0.7644 (pp20) REVERT: N 62 ARG cc_start: 0.8697 (mtp-110) cc_final: 0.8481 (mtp-110) REVERT: N 70 ARG cc_start: 0.6565 (OUTLIER) cc_final: 0.6354 (ptt90) REVERT: O 66 ASP cc_start: 0.7867 (OUTLIER) cc_final: 0.7561 (m-30) REVERT: P 25 ASP cc_start: 0.8519 (t70) cc_final: 0.8316 (t70) REVERT: P 69 GLU cc_start: 0.7102 (pt0) cc_final: 0.6770 (pt0) REVERT: Q 4 MET cc_start: 0.8809 (OUTLIER) cc_final: 0.8573 (mtp) REVERT: Q 60 GLU cc_start: 0.8233 (mm-30) cc_final: 0.8001 (mt-10) REVERT: R 69 GLU cc_start: 0.6859 (OUTLIER) cc_final: 0.6554 (tm-30) REVERT: R 73 ASP cc_start: 0.7580 (m-30) cc_final: 0.7353 (m-30) REVERT: S 62 ARG cc_start: 0.7564 (OUTLIER) cc_final: 0.6931 (mmp-170) REVERT: S 66 ASP cc_start: 0.7903 (OUTLIER) cc_final: 0.7643 (m-30) REVERT: U 4 MET cc_start: 0.8834 (OUTLIER) cc_final: 0.8624 (mtp) REVERT: V 53 GLU cc_start: 0.7861 (OUTLIER) cc_final: 0.7597 (pp20) REVERT: V 62 ARG cc_start: 0.8789 (mtp-110) cc_final: 0.8409 (mtp-110) REVERT: V 69 GLU cc_start: 0.6995 (OUTLIER) cc_final: 0.6772 (tm-30) REVERT: V 94 LYS cc_start: 0.7895 (OUTLIER) cc_final: 0.7466 (mptt) REVERT: W 35 LEU cc_start: 0.8774 (tp) cc_final: 0.8566 (tm) REVERT: W 66 ASP cc_start: 0.7912 (OUTLIER) cc_final: 0.7633 (m-30) REVERT: W 69 GLU cc_start: 0.6672 (OUTLIER) cc_final: 0.6363 (tm-30) REVERT: Y 4 MET cc_start: 0.8830 (OUTLIER) cc_final: 0.8597 (mtp) REVERT: Y 79 GLN cc_start: 0.7473 (mm-40) cc_final: 0.7226 (mp10) REVERT: Z 53 GLU cc_start: 0.7854 (OUTLIER) cc_final: 0.7588 (pp20) REVERT: Z 69 GLU cc_start: 0.6882 (OUTLIER) cc_final: 0.6588 (tm-30) REVERT: 0 66 ASP cc_start: 0.7888 (OUTLIER) cc_final: 0.7635 (m-30) REVERT: 1 34 ARG cc_start: 0.8088 (OUTLIER) cc_final: 0.7451 (ptt90) REVERT: 2 4 MET cc_start: 0.8753 (mmt) cc_final: 0.8438 (mtp) REVERT: 3 53 GLU cc_start: 0.7841 (OUTLIER) cc_final: 0.7434 (pp20) REVERT: 3 62 ARG cc_start: 0.8624 (mtp85) cc_final: 0.8298 (mtp85) REVERT: 3 94 LYS cc_start: 0.7971 (OUTLIER) cc_final: 0.7346 (mptt) REVERT: 4 94 LYS cc_start: 0.8036 (OUTLIER) cc_final: 0.7738 (mttm) REVERT: 5 22 GLU cc_start: 0.8499 (OUTLIER) cc_final: 0.7707 (tm-30) REVERT: 6 4 MET cc_start: 0.8760 (OUTLIER) cc_final: 0.8419 (mtp) REVERT: 7 53 GLU cc_start: 0.7831 (OUTLIER) cc_final: 0.7423 (pp20) REVERT: 7 83 ARG cc_start: 0.8158 (OUTLIER) cc_final: 0.7841 (ttm-80) REVERT: 8 7 ILE cc_start: 0.8279 (OUTLIER) cc_final: 0.7984 (pp) REVERT: 8 53 GLU cc_start: 0.8033 (OUTLIER) cc_final: 0.7709 (mm-30) REVERT: a 4 MET cc_start: 0.8743 (OUTLIER) cc_final: 0.8383 (mtp) REVERT: b 53 GLU cc_start: 0.7831 (OUTLIER) cc_final: 0.7421 (pp20) REVERT: b 69 GLU cc_start: 0.6992 (OUTLIER) cc_final: 0.6745 (tm-30) REVERT: d 69 GLU cc_start: 0.7133 (pt0) cc_final: 0.6805 (pt0) REVERT: e 4 MET cc_start: 0.8813 (OUTLIER) cc_final: 0.8284 (mmt) REVERT: g 66 ASP cc_start: 0.7907 (OUTLIER) cc_final: 0.7437 (m-30) REVERT: i 4 MET cc_start: 0.8892 (OUTLIER) cc_final: 0.8589 (mtp) REVERT: i 30 LYS cc_start: 0.7976 (OUTLIER) cc_final: 0.7661 (ptmt) REVERT: i 60 GLU cc_start: 0.8178 (OUTLIER) cc_final: 0.7892 (mt-10) REVERT: i 79 GLN cc_start: 0.7470 (mp10) cc_final: 0.7140 (mm110) REVERT: j 83 ARG cc_start: 0.8090 (OUTLIER) cc_final: 0.7795 (ttm-80) REVERT: k 66 ASP cc_start: 0.7923 (OUTLIER) cc_final: 0.7566 (m-30) REVERT: l 25 ASP cc_start: 0.8556 (t70) cc_final: 0.8307 (t70) REVERT: l 69 GLU cc_start: 0.7207 (pt0) cc_final: 0.6787 (pt0) REVERT: m 4 MET cc_start: 0.8810 (OUTLIER) cc_final: 0.7791 (mtt) REVERT: m 28 TRP cc_start: 0.9232 (OUTLIER) cc_final: 0.8727 (p90) REVERT: n 39 GLN cc_start: 0.8710 (OUTLIER) cc_final: 0.7848 (tm-30) REVERT: n 69 GLU cc_start: 0.6915 (OUTLIER) cc_final: 0.6656 (tm-30) REVERT: p 62 ARG cc_start: 0.7666 (mtt90) cc_final: 0.7252 (mmp-170) REVERT: q 4 MET cc_start: 0.8807 (OUTLIER) cc_final: 0.8600 (mtp) REVERT: q 60 GLU cc_start: 0.8178 (OUTLIER) cc_final: 0.7961 (mt-10) REVERT: r 94 LYS cc_start: 0.7837 (OUTLIER) cc_final: 0.7407 (mptt) REVERT: u 4 MET cc_start: 0.8846 (OUTLIER) cc_final: 0.8613 (mtp) REVERT: u 60 GLU cc_start: 0.8209 (OUTLIER) cc_final: 0.7942 (mt-10) REVERT: x 34 ARG cc_start: 0.8098 (OUTLIER) cc_final: 0.7733 (ptt90) REVERT: x 70 ARG cc_start: 0.7291 (OUTLIER) cc_final: 0.7014 (mtp180) REVERT: y 4 MET cc_start: 0.8813 (OUTLIER) cc_final: 0.8597 (mtp) REVERT: z 69 GLU cc_start: 0.6863 (OUTLIER) cc_final: 0.6568 (tm-30) REVERT: AB 34 ARG cc_start: 0.8100 (OUTLIER) cc_final: 0.7445 (ptt90) REVERT: AC 4 MET cc_start: 0.8810 (OUTLIER) cc_final: 0.7742 (mtt) REVERT: AD 69 GLU cc_start: 0.6703 (tm-30) cc_final: 0.6358 (tm-30) REVERT: AD 70 ARG cc_start: 0.6602 (OUTLIER) cc_final: 0.6136 (ptt90) REVERT: AF 62 ARG cc_start: 0.7674 (mtt90) cc_final: 0.7262 (mmp-170) REVERT: AG 4 MET cc_start: 0.8817 (OUTLIER) cc_final: 0.8294 (mmt) REVERT: AH 69 GLU cc_start: 0.6715 (OUTLIER) cc_final: 0.5546 (mm-30) REVERT: AH 73 ASP cc_start: 0.7559 (OUTLIER) cc_final: 0.7353 (m-30) REVERT: AI 66 ASP cc_start: 0.7908 (OUTLIER) cc_final: 0.7450 (m-30) REVERT: AJ 69 GLU cc_start: 0.7053 (pt0) cc_final: 0.6739 (pt0) REVERT: AK 4 MET cc_start: 0.8900 (OUTLIER) cc_final: 0.8025 (mtt) REVERT: AK 79 GLN cc_start: 0.7412 (mp10) cc_final: 0.7087 (mm110) REVERT: AL 53 GLU cc_start: 0.7891 (OUTLIER) cc_final: 0.7649 (pp20) REVERT: AM 66 ASP cc_start: 0.7880 (OUTLIER) cc_final: 0.7571 (m-30) REVERT: AN 69 GLU cc_start: 0.7187 (pt0) cc_final: 0.6786 (pt0) REVERT: AO 4 MET cc_start: 0.8799 (OUTLIER) cc_final: 0.8283 (mmt) REVERT: AO 60 GLU cc_start: 0.8323 (OUTLIER) cc_final: 0.8107 (mm-30) REVERT: AO 65 LYS cc_start: 0.7818 (OUTLIER) cc_final: 0.7566 (mptp) REVERT: AP 69 GLU cc_start: 0.6913 (OUTLIER) cc_final: 0.6666 (tm-30) REVERT: AP 73 ASP cc_start: 0.7587 (OUTLIER) cc_final: 0.7377 (m-30) REVERT: AQ 66 ASP cc_start: 0.7893 (OUTLIER) cc_final: 0.7448 (m-30) REVERT: AS 4 MET cc_start: 0.8869 (OUTLIER) cc_final: 0.8589 (mtp) REVERT: AS 60 GLU cc_start: 0.8143 (OUTLIER) cc_final: 0.7855 (mt-10) REVERT: AT 53 GLU cc_start: 0.7891 (OUTLIER) cc_final: 0.7642 (pp20) REVERT: AT 62 ARG cc_start: 0.8695 (mtp-110) cc_final: 0.8485 (mtp-110) REVERT: AT 83 ARG cc_start: 0.8206 (OUTLIER) cc_final: 0.7852 (ttt-90) REVERT: AT 94 LYS cc_start: 0.7960 (OUTLIER) cc_final: 0.7677 (mptt) REVERT: AU 62 ARG cc_start: 0.7857 (OUTLIER) cc_final: 0.7373 (mmp-170) REVERT: AU 66 ASP cc_start: 0.7935 (OUTLIER) cc_final: 0.7554 (m-30) REVERT: AV 69 GLU cc_start: 0.7119 (pt0) cc_final: 0.6790 (pt0) REVERT: AW 3 ILE cc_start: 0.8985 (mt) cc_final: 0.8779 (mm) REVERT: AW 4 MET cc_start: 0.8811 (OUTLIER) cc_final: 0.7740 (mtt) REVERT: AY 66 ASP cc_start: 0.7954 (OUTLIER) cc_final: 0.7658 (m-30) REVERT: AY 94 LYS cc_start: 0.7810 (OUTLIER) cc_final: 0.7284 (mttp) REVERT: AZ 62 ARG cc_start: 0.7742 (mtt90) cc_final: 0.7317 (mmp-170) REVERT: A0 2 LYS cc_start: 0.8602 (OUTLIER) cc_final: 0.8348 (mttp) REVERT: A0 4 MET cc_start: 0.8749 (OUTLIER) cc_final: 0.8447 (mtp) REVERT: A0 79 GLN cc_start: 0.7578 (mm-40) cc_final: 0.7313 (mp10) REVERT: A1 53 GLU cc_start: 0.7821 (OUTLIER) cc_final: 0.7343 (pp20) REVERT: A3 11 MET cc_start: 0.9166 (OUTLIER) cc_final: 0.8962 (mtm) REVERT: A3 25 ASP cc_start: 0.8494 (t70) cc_final: 0.8231 (t70) REVERT: A4 4 MET cc_start: 0.8760 (OUTLIER) cc_final: 0.8416 (mtp) REVERT: A4 60 GLU cc_start: 0.8146 (OUTLIER) cc_final: 0.7891 (mt-10) REVERT: A5 53 GLU cc_start: 0.7846 (OUTLIER) cc_final: 0.7466 (pp20) REVERT: A5 69 GLU cc_start: 0.6941 (OUTLIER) cc_final: 0.6709 (tm-30) REVERT: A7 89 GLU cc_start: 0.7874 (mm-30) cc_final: 0.7563 (mm-30) REVERT: A8 60 GLU cc_start: 0.8159 (OUTLIER) cc_final: 0.7898 (mt-10) REVERT: A8 65 LYS cc_start: 0.8280 (OUTLIER) cc_final: 0.7908 (tppp) REVERT: A9 53 GLU cc_start: 0.7823 (OUTLIER) cc_final: 0.7439 (pp20) REVERT: A9 69 GLU cc_start: 0.7004 (OUTLIER) cc_final: 0.6684 (tm-30) REVERT: A9 94 LYS cc_start: 0.8071 (OUTLIER) cc_final: 0.7259 (mptt) REVERT: BA 70 ARG cc_start: 0.6797 (ptp90) cc_final: 0.6472 (ptm160) REVERT: BC 4 MET cc_start: 0.8852 (mmt) cc_final: 0.8573 (mtp) REVERT: BC 30 LYS cc_start: 0.8048 (OUTLIER) cc_final: 0.7699 (pttt) REVERT: BC 60 GLU cc_start: 0.8172 (OUTLIER) cc_final: 0.7855 (mt-10) REVERT: BD 53 GLU cc_start: 0.7893 (OUTLIER) cc_final: 0.7658 (pp20) REVERT: BD 62 ARG cc_start: 0.8709 (mtp-110) cc_final: 0.8506 (mtp-110) REVERT: BD 94 LYS cc_start: 0.7947 (OUTLIER) cc_final: 0.7727 (mptt) REVERT: BE 62 ARG cc_start: 0.7606 (mtt90) cc_final: 0.7303 (mtt90) REVERT: BE 66 ASP cc_start: 0.7850 (OUTLIER) cc_final: 0.7540 (m-30) REVERT: BF 25 ASP cc_start: 0.8565 (t70) cc_final: 0.8321 (t70) REVERT: BF 69 GLU cc_start: 0.7193 (pt0) cc_final: 0.6832 (pt0) REVERT: BG 30 LYS cc_start: 0.8132 (OUTLIER) cc_final: 0.7796 (ptmt) REVERT: BH 39 GLN cc_start: 0.8709 (OUTLIER) cc_final: 0.7867 (tm-30) REVERT: BH 69 GLU cc_start: 0.6806 (tm-30) cc_final: 0.6419 (tm-30) REVERT: BJ 62 ARG cc_start: 0.7696 (mtt90) cc_final: 0.7320 (mmp-170) REVERT: BK 8 LYS cc_start: 0.8934 (pttm) cc_final: 0.8729 (pttt) REVERT: BK 60 GLU cc_start: 0.8287 (OUTLIER) cc_final: 0.8066 (mm-30) REVERT: BL 53 GLU cc_start: 0.7859 (OUTLIER) cc_final: 0.7587 (pp20) REVERT: BL 73 ASP cc_start: 0.7586 (OUTLIER) cc_final: 0.7361 (m-30) REVERT: BM 66 ASP cc_start: 0.7888 (OUTLIER) cc_final: 0.7456 (m-30) REVERT: BM 94 LYS cc_start: 0.7935 (OUTLIER) cc_final: 0.7468 (mttp) REVERT: BO 4 MET cc_start: 0.8870 (OUTLIER) cc_final: 0.8574 (mtp) REVERT: BO 60 GLU cc_start: 0.8206 (OUTLIER) cc_final: 0.7929 (mt-10) REVERT: BO 79 GLN cc_start: 0.7470 (mp10) cc_final: 0.7158 (mm110) REVERT: BP 53 GLU cc_start: 0.7888 (OUTLIER) cc_final: 0.7643 (pp20) REVERT: BQ 66 ASP cc_start: 0.7864 (OUTLIER) cc_final: 0.7536 (m-30) REVERT: BR 69 GLU cc_start: 0.7174 (pt0) cc_final: 0.6805 (pt0) REVERT: BS 3 ILE cc_start: 0.9016 (mt) cc_final: 0.8809 (mm) REVERT: BT 70 ARG cc_start: 0.6632 (OUTLIER) cc_final: 0.6149 (ptt90) REVERT: BV 62 ARG cc_start: 0.7720 (mtt90) cc_final: 0.7314 (mmp-170) REVERT: BW 60 GLU cc_start: 0.8301 (OUTLIER) cc_final: 0.8085 (mm-30) REVERT: BW 65 LYS cc_start: 0.7798 (OUTLIER) cc_final: 0.7559 (mptp) REVERT: BX 53 GLU cc_start: 0.7762 (OUTLIER) cc_final: 0.7497 (pp20) REVERT: BX 69 GLU cc_start: 0.6908 (OUTLIER) cc_final: 0.6668 (tm-30) REVERT: BX 73 ASP cc_start: 0.7570 (OUTLIER) cc_final: 0.7360 (m-30) REVERT: BX 83 ARG cc_start: 0.8106 (ttm-80) cc_final: 0.7712 (ttp80) REVERT: BY 66 ASP cc_start: 0.7891 (OUTLIER) cc_final: 0.7429 (m-30) REVERT: BY 94 LYS cc_start: 0.8041 (OUTLIER) cc_final: 0.7578 (mttp) REVERT: B0 4 MET cc_start: 0.8820 (OUTLIER) cc_final: 0.7792 (mtt) REVERT: B0 65 LYS cc_start: 0.7890 (OUTLIER) cc_final: 0.7619 (mptp) REVERT: B1 69 GLU cc_start: 0.6970 (OUTLIER) cc_final: 0.6760 (tm-30) REVERT: B1 70 ARG cc_start: 0.6645 (OUTLIER) cc_final: 0.6206 (ptt90) REVERT: B2 94 LYS cc_start: 0.7811 (OUTLIER) cc_final: 0.7297 (mttp) REVERT: B3 62 ARG cc_start: 0.7704 (mtt90) cc_final: 0.7300 (mmp-170) REVERT: B4 4 MET cc_start: 0.8803 (OUTLIER) cc_final: 0.8259 (mmt) REVERT: B4 60 GLU cc_start: 0.8295 (OUTLIER) cc_final: 0.8081 (mm-30) REVERT: B4 65 LYS cc_start: 0.7803 (OUTLIER) cc_final: 0.7587 (mptp) REVERT: B4 81 ASN cc_start: 0.7540 (OUTLIER) cc_final: 0.7262 (p0) REVERT: B5 69 GLU cc_start: 0.6911 (OUTLIER) cc_final: 0.6663 (tm-30) REVERT: B5 73 ASP cc_start: 0.7516 (OUTLIER) cc_final: 0.7261 (m-30) REVERT: B6 66 ASP cc_start: 0.7928 (OUTLIER) cc_final: 0.7450 (m-30) REVERT: B7 7 ILE cc_start: 0.8624 (OUTLIER) cc_final: 0.8404 (pp) REVERT: B7 69 GLU cc_start: 0.7172 (pt0) cc_final: 0.6906 (pt0) REVERT: B8 4 MET cc_start: 0.8837 (OUTLIER) cc_final: 0.8523 (mtp) REVERT: B8 60 GLU cc_start: 0.8191 (OUTLIER) cc_final: 0.7868 (mt-10) REVERT: B8 79 GLN cc_start: 0.7441 (mp10) cc_final: 0.7131 (mm110) REVERT: B9 53 GLU cc_start: 0.7875 (OUTLIER) cc_final: 0.7611 (pp20) REVERT: B9 83 ARG cc_start: 0.8209 (OUTLIER) cc_final: 0.7860 (ttm-80) REVERT: CA 62 ARG cc_start: 0.7935 (OUTLIER) cc_final: 0.7521 (mmp-170) REVERT: CA 66 ASP cc_start: 0.7860 (OUTLIER) cc_final: 0.7541 (m-30) REVERT: CB 69 GLU cc_start: 0.7162 (pt0) cc_final: 0.6773 (pt0) REVERT: CC 4 MET cc_start: 0.8837 (OUTLIER) cc_final: 0.8623 (mtp) REVERT: CD 53 GLU cc_start: 0.7877 (OUTLIER) cc_final: 0.7629 (pp20) REVERT: CD 69 GLU cc_start: 0.6863 (OUTLIER) cc_final: 0.6576 (tm-30) REVERT: CF 34 ARG cc_start: 0.8104 (OUTLIER) cc_final: 0.7757 (ptt90) REVERT: CF 70 ARG cc_start: 0.7219 (mpp-170) cc_final: 0.6986 (mtm-85) REVERT: CH 53 GLU cc_start: 0.7865 (OUTLIER) cc_final: 0.7609 (pp20) REVERT: CH 62 ARG cc_start: 0.8788 (mtp-110) cc_final: 0.8409 (mtp-110) REVERT: CH 69 GLU cc_start: 0.6887 (OUTLIER) cc_final: 0.6594 (tm-30) REVERT: CJ 34 ARG cc_start: 0.8089 (OUTLIER) cc_final: 0.7734 (ptt90) REVERT: CJ 70 ARG cc_start: 0.7257 (mpp80) cc_final: 0.6975 (mtm-85) REVERT: CM 58 ASN cc_start: 0.8591 (OUTLIER) cc_final: 0.8307 (m-40) REVERT: CN 34 ARG cc_start: 0.8067 (OUTLIER) cc_final: 0.7719 (ptt90) REVERT: CO 2 LYS cc_start: 0.8660 (OUTLIER) cc_final: 0.8376 (mttp) REVERT: CO 4 MET cc_start: 0.8749 (OUTLIER) cc_final: 0.8467 (mtp) REVERT: CP 53 GLU cc_start: 0.7809 (OUTLIER) cc_final: 0.7368 (pp20) REVERT: CP 69 GLU cc_start: 0.7015 (OUTLIER) cc_final: 0.6791 (tm-30) REVERT: CR 89 GLU cc_start: 0.7870 (mm-30) cc_final: 0.7638 (mm-30) REVERT: CS 4 MET cc_start: 0.8761 (mmt) cc_final: 0.8478 (mtp) REVERT: CS 60 GLU cc_start: 0.8185 (OUTLIER) cc_final: 0.7912 (mt-10) REVERT: CT 53 GLU cc_start: 0.7830 (OUTLIER) cc_final: 0.7427 (pp20) REVERT: CT 69 GLU cc_start: 0.7055 (OUTLIER) cc_final: 0.6703 (tm-30) REVERT: CU 62 ARG cc_start: 0.7987 (OUTLIER) cc_final: 0.7555 (mmp-170) REVERT: CW 2 LYS cc_start: 0.8599 (OUTLIER) cc_final: 0.8312 (mttp) REVERT: CW 4 MET cc_start: 0.8746 (OUTLIER) cc_final: 0.8475 (mtp) REVERT: CW 30 LYS cc_start: 0.8171 (OUTLIER) cc_final: 0.7936 (pttt) REVERT: CX 53 GLU cc_start: 0.7811 (OUTLIER) cc_final: 0.7431 (pp20) REVERT: CX 69 GLU cc_start: 0.7055 (OUTLIER) cc_final: 0.6697 (tm-30) REVERT: CX 89 GLU cc_start: 0.7951 (mm-30) cc_final: 0.7727 (mm-30) REVERT: CX 94 LYS cc_start: 0.8013 (OUTLIER) cc_final: 0.7387 (mptt) REVERT: CY 66 ASP cc_start: 0.7753 (m-30) cc_final: 0.7550 (m-30) REVERT: CZ 70 ARG cc_start: 0.7052 (OUTLIER) cc_final: 0.6672 (mtp85) REVERT: C0 4 MET cc_start: 0.8803 (OUTLIER) cc_final: 0.8275 (mmt) REVERT: C0 60 GLU cc_start: 0.8295 (OUTLIER) cc_final: 0.8083 (mm-30) REVERT: C0 65 LYS cc_start: 0.7848 (OUTLIER) cc_final: 0.7586 (mptp) REVERT: C1 53 GLU cc_start: 0.7857 (OUTLIER) cc_final: 0.7569 (pp20) REVERT: C1 69 GLU cc_start: 0.6893 (OUTLIER) cc_final: 0.6673 (tm-30) REVERT: C2 66 ASP cc_start: 0.7910 (OUTLIER) cc_final: 0.7448 (m-30) REVERT: C2 94 LYS cc_start: 0.8045 (OUTLIER) cc_final: 0.7577 (mttp) REVERT: C4 4 MET cc_start: 0.8841 (OUTLIER) cc_final: 0.8579 (mtp) REVERT: C4 79 GLN cc_start: 0.7495 (mp10) cc_final: 0.7147 (mm110) REVERT: C5 53 GLU cc_start: 0.7877 (OUTLIER) cc_final: 0.7619 (pp20) REVERT: C5 83 ARG cc_start: 0.8097 (ttt90) cc_final: 0.7888 (ttm-80) REVERT: C6 66 ASP cc_start: 0.7873 (OUTLIER) cc_final: 0.7543 (m-30) REVERT: C7 25 ASP cc_start: 0.8547 (t70) cc_final: 0.8306 (t70) REVERT: C7 69 GLU cc_start: 0.7204 (pt0) cc_final: 0.6788 (pt0) REVERT: C8 3 ILE cc_start: 0.8962 (mt) cc_final: 0.8735 (mm) REVERT: C8 4 MET cc_start: 0.8782 (OUTLIER) cc_final: 0.8503 (mtp) REVERT: C9 69 GLU cc_start: 0.6924 (OUTLIER) cc_final: 0.6632 (tm-30) REVERT: C9 70 ARG cc_start: 0.6622 (OUTLIER) cc_final: 0.6160 (ptt90) REVERT: DA 94 LYS cc_start: 0.7748 (OUTLIER) cc_final: 0.7281 (mttp) REVERT: DB 62 ARG cc_start: 0.7695 (mtt90) cc_final: 0.7327 (mmp-170) REVERT: DB 83 ARG cc_start: 0.7816 (ttp-170) cc_final: 0.7527 (ttp-170) REVERT: DC 4 MET cc_start: 0.8843 (OUTLIER) cc_final: 0.8604 (mtp) REVERT: DD 53 GLU cc_start: 0.7850 (OUTLIER) cc_final: 0.7583 (pp20) REVERT: DD 62 ARG cc_start: 0.8769 (mtp-110) cc_final: 0.8468 (mtp-110) REVERT: DD 69 GLU cc_start: 0.6823 (OUTLIER) cc_final: 0.6533 (tm-30) REVERT: DE 62 ARG cc_start: 0.7906 (mtm-85) cc_final: 0.7639 (mmt180) REVERT: DG 4 MET cc_start: 0.8847 (OUTLIER) cc_final: 0.8605 (mtp) REVERT: DH 70 ARG cc_start: 0.6718 (OUTLIER) cc_final: 0.6460 (ptt90) REVERT: DI 58 ASN cc_start: 0.8534 (OUTLIER) cc_final: 0.8292 (m110) REVERT: DK 65 LYS cc_start: 0.7896 (OUTLIER) cc_final: 0.7686 (tptm) REVERT: DL 69 GLU cc_start: 0.6882 (OUTLIER) cc_final: 0.6611 (tm-30) REVERT: DM 62 ARG cc_start: 0.7524 (OUTLIER) cc_final: 0.6903 (mmp-170) REVERT: DO 3 ILE cc_start: 0.9002 (mt) cc_final: 0.8800 (mm) REVERT: DO 4 MET cc_start: 0.8780 (OUTLIER) cc_final: 0.7693 (mtt) REVERT: DP 70 ARG cc_start: 0.6647 (OUTLIER) cc_final: 0.6174 (ptt90) REVERT: DP 83 ARG cc_start: 0.8004 (OUTLIER) cc_final: 0.7655 (ttt-90) REVERT: DR 62 ARG cc_start: 0.7756 (mtt90) cc_final: 0.7372 (mmp-170) REVERT: DS 4 MET cc_start: 0.8815 (OUTLIER) cc_final: 0.8305 (mmt) REVERT: DS 65 LYS cc_start: 0.7857 (OUTLIER) cc_final: 0.7623 (mptp) REVERT: DT 53 GLU cc_start: 0.7871 (OUTLIER) cc_final: 0.7605 (pp20) REVERT: DT 73 ASP cc_start: 0.7542 (OUTLIER) cc_final: 0.7286 (m-30) REVERT: DU 66 ASP cc_start: 0.7879 (OUTLIER) cc_final: 0.7437 (m-30) REVERT: DW 4 MET cc_start: 0.8896 (OUTLIER) cc_final: 0.8537 (mtp) REVERT: DW 60 GLU cc_start: 0.8174 (OUTLIER) cc_final: 0.7872 (mt-10) REVERT: DW 79 GLN cc_start: 0.7453 (mp10) cc_final: 0.7137 (mm110) REVERT: DX 53 GLU cc_start: 0.7897 (OUTLIER) cc_final: 0.7642 (pp20) REVERT: DX 83 ARG cc_start: 0.8149 (OUTLIER) cc_final: 0.7773 (ttt-90) REVERT: DX 94 LYS cc_start: 0.7946 (OUTLIER) cc_final: 0.7656 (mptt) REVERT: DY 66 ASP cc_start: 0.7889 (OUTLIER) cc_final: 0.7554 (m-30) REVERT: DZ 25 ASP cc_start: 0.8551 (t70) cc_final: 0.8315 (t70) REVERT: DZ 69 GLU cc_start: 0.7022 (pt0) cc_final: 0.6705 (pt0) REVERT: D0 4 MET cc_start: 0.8809 (OUTLIER) cc_final: 0.8301 (mmt) REVERT: D0 60 GLU cc_start: 0.8299 (OUTLIER) cc_final: 0.8070 (mm-30) REVERT: D0 65 LYS cc_start: 0.7860 (OUTLIER) cc_final: 0.7604 (mptp) REVERT: D0 81 ASN cc_start: 0.7546 (OUTLIER) cc_final: 0.7253 (p0) REVERT: D1 53 GLU cc_start: 0.7832 (OUTLIER) cc_final: 0.7548 (pp20) REVERT: D1 69 GLU cc_start: 0.6932 (OUTLIER) cc_final: 0.6644 (tm-30) REVERT: D1 73 ASP cc_start: 0.7503 (OUTLIER) cc_final: 0.7270 (m-30) REVERT: D2 66 ASP cc_start: 0.7900 (OUTLIER) cc_final: 0.7449 (m-30) REVERT: D2 94 LYS cc_start: 0.8040 (OUTLIER) cc_final: 0.7577 (mttp) REVERT: D4 4 MET cc_start: 0.8851 (mmt) cc_final: 0.8526 (mtp) REVERT: D4 60 GLU cc_start: 0.8207 (OUTLIER) cc_final: 0.7902 (mt-10) REVERT: D4 79 GLN cc_start: 0.7456 (mp10) cc_final: 0.7133 (mm110) REVERT: D5 53 GLU cc_start: 0.7888 (OUTLIER) cc_final: 0.7642 (pp20) REVERT: D6 62 ARG cc_start: 0.7991 (mtm-85) cc_final: 0.7481 (mmp-170) REVERT: D6 66 ASP cc_start: 0.7864 (OUTLIER) cc_final: 0.7516 (m-30) REVERT: D8 4 MET cc_start: 0.8809 (OUTLIER) cc_final: 0.7724 (mtt) REVERT: D9 69 GLU cc_start: 0.6933 (OUTLIER) cc_final: 0.6631 (tm-30) REVERT: D9 70 ARG cc_start: 0.6639 (OUTLIER) cc_final: 0.6186 (ptt90) REVERT: EA 94 LYS cc_start: 0.7682 (OUTLIER) cc_final: 0.7297 (mttp) REVERT: EB 62 ARG cc_start: 0.7718 (mtt90) cc_final: 0.7331 (mmp-170) REVERT: EC 65 LYS cc_start: 0.7934 (mptp) cc_final: 0.7712 (mptm) REVERT: ED 53 GLU cc_start: 0.7869 (OUTLIER) cc_final: 0.7508 (pp20) REVERT: ED 73 ASP cc_start: 0.7878 (m-30) cc_final: 0.7647 (m-30) REVERT: ED 94 LYS cc_start: 0.7966 (OUTLIER) cc_final: 0.7159 (mptt) REVERT: EF 11 MET cc_start: 0.9158 (OUTLIER) cc_final: 0.8946 (mtm) REVERT: EF 62 ARG cc_start: 0.7665 (mtt90) cc_final: 0.7126 (mmp-170) REVERT: EF 89 GLU cc_start: 0.7896 (mm-30) cc_final: 0.7653 (mm-30) REVERT: EG 2 LYS cc_start: 0.8652 (OUTLIER) cc_final: 0.8395 (mttp) REVERT: EG 4 MET cc_start: 0.8713 (mmt) cc_final: 0.8350 (mtp) REVERT: EH 53 GLU cc_start: 0.7831 (OUTLIER) cc_final: 0.7448 (pp20) REVERT: EH 69 GLU cc_start: 0.6965 (OUTLIER) cc_final: 0.6631 (tm-30) REVERT: EH 94 LYS cc_start: 0.7965 (OUTLIER) cc_final: 0.7166 (mptt) REVERT: EJ 7 ILE cc_start: 0.8597 (OUTLIER) cc_final: 0.8384 (pp) REVERT: EK 60 GLU cc_start: 0.8189 (OUTLIER) cc_final: 0.7898 (mt-10) REVERT: EK 65 LYS cc_start: 0.8004 (OUTLIER) cc_final: 0.7715 (tptm) REVERT: EL 53 GLU cc_start: 0.7853 (OUTLIER) cc_final: 0.7490 (pp20) REVERT: EL 69 GLU cc_start: 0.6984 (OUTLIER) cc_final: 0.6700 (tm-30) REVERT: EL 94 LYS cc_start: 0.8031 (OUTLIER) cc_final: 0.7241 (mptt) REVERT: EM 94 LYS cc_start: 0.8199 (OUTLIER) cc_final: 0.7945 (mttp) REVERT: EO 4 MET cc_start: 0.8870 (OUTLIER) cc_final: 0.8578 (mtp) REVERT: EO 30 LYS cc_start: 0.7970 (OUTLIER) cc_final: 0.7637 (ptmt) REVERT: EO 60 GLU cc_start: 0.8141 (OUTLIER) cc_final: 0.7896 (mt-10) REVERT: EO 79 GLN cc_start: 0.7423 (OUTLIER) cc_final: 0.7139 (mm-40) REVERT: EP 53 GLU cc_start: 0.7900 (OUTLIER) cc_final: 0.7653 (pp20) REVERT: EP 62 ARG cc_start: 0.8693 (mtp-110) cc_final: 0.8418 (mtp-110) REVERT: EP 94 LYS cc_start: 0.7957 (OUTLIER) cc_final: 0.7675 (mptt) REVERT: EQ 66 ASP cc_start: 0.7870 (OUTLIER) cc_final: 0.7549 (m-30) REVERT: ER 69 GLU cc_start: 0.7162 (pt0) cc_final: 0.6769 (pt0) REVERT: ES 3 ILE cc_start: 0.9004 (mt) cc_final: 0.8803 (mm) REVERT: ES 4 MET cc_start: 0.8796 (OUTLIER) cc_final: 0.7698 (mtt) REVERT: ES 65 LYS cc_start: 0.7785 (OUTLIER) cc_final: 0.7578 (mmtp) REVERT: ET 70 ARG cc_start: 0.6666 (OUTLIER) cc_final: 0.6198 (ptt90) REVERT: ET 75 LEU cc_start: 0.8742 (mt) cc_final: 0.8477 (tt) REVERT: EV 62 ARG cc_start: 0.7697 (mtt90) cc_final: 0.7298 (mmp-170) REVERT: EW 60 GLU cc_start: 0.8308 (OUTLIER) cc_final: 0.8077 (mm-30) REVERT: EX 73 ASP cc_start: 0.7519 (OUTLIER) cc_final: 0.7283 (m-30) REVERT: EY 66 ASP cc_start: 0.7907 (OUTLIER) cc_final: 0.7456 (m-30) REVERT: EY 94 LYS cc_start: 0.8035 (OUTLIER) cc_final: 0.7547 (mttp) REVERT: EZ 22 GLU cc_start: 0.8417 (OUTLIER) cc_final: 0.7739 (tm-30) REVERT: E0 4 MET cc_start: 0.8858 (OUTLIER) cc_final: 0.8514 (mtp) REVERT: E0 79 GLN cc_start: 0.7465 (mp10) cc_final: 0.7145 (mm110) REVERT: E0 81 ASN cc_start: 0.7690 (OUTLIER) cc_final: 0.7465 (p0) REVERT: E1 53 GLU cc_start: 0.7898 (OUTLIER) cc_final: 0.7650 (pp20) REVERT: E1 62 ARG cc_start: 0.8702 (mtp-110) cc_final: 0.8492 (mtp-110) REVERT: E1 83 ARG cc_start: 0.8181 (OUTLIER) cc_final: 0.7810 (ttt-90) REVERT: E2 66 ASP cc_start: 0.7853 (OUTLIER) cc_final: 0.7525 (m-30) REVERT: E4 3 ILE cc_start: 0.8974 (mt) cc_final: 0.8747 (mm) REVERT: E4 4 MET cc_start: 0.8780 (OUTLIER) cc_final: 0.8491 (mtp) REVERT: E5 70 ARG cc_start: 0.6640 (OUTLIER) cc_final: 0.6181 (ptt90) REVERT: E7 62 ARG cc_start: 0.7690 (mtt90) cc_final: 0.7292 (mmp-170) outliers start: 887 outliers final: 420 residues processed: 4416 average time/residue: 2.3452 time to fit residues: 14017.3196 Evaluate side-chains 4682 residues out of total 15300 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 682 poor density : 4000 time to evaluate : 10.805 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 MET Chi-restraints excluded: chain A residue 28 TRP Chi-restraints excluded: chain A residue 44 CYS Chi-restraints excluded: chain C residue 53 GLU Chi-restraints excluded: chain C residue 69 GLU Chi-restraints excluded: chain C residue 73 ASP Chi-restraints excluded: chain D residue 48 VAL Chi-restraints excluded: chain D residue 58 ASN Chi-restraints excluded: chain D residue 66 ASP Chi-restraints excluded: chain D residue 94 LYS Chi-restraints excluded: chain E residue 34 ARG Chi-restraints excluded: chain E residue 86 SER Chi-restraints excluded: chain B residue 4 MET Chi-restraints excluded: chain B residue 44 CYS Chi-restraints excluded: chain B residue 65 LYS Chi-restraints excluded: chain F residue 70 ARG Chi-restraints excluded: chain F residue 94 LYS Chi-restraints excluded: chain G residue 36 VAL Chi-restraints excluded: chain G residue 58 ASN Chi-restraints excluded: chain G residue 84 VAL Chi-restraints excluded: chain H residue 47 THR Chi-restraints excluded: chain H residue 86 SER Chi-restraints excluded: chain I residue 4 MET Chi-restraints excluded: chain I residue 28 TRP Chi-restraints excluded: chain I residue 30 LYS Chi-restraints excluded: chain I residue 44 CYS Chi-restraints excluded: chain I residue 60 GLU Chi-restraints excluded: chain I residue 81 ASN Chi-restraints excluded: chain J residue 53 GLU Chi-restraints excluded: chain J residue 73 ASP Chi-restraints excluded: chain K residue 48 VAL Chi-restraints excluded: chain K residue 58 ASN Chi-restraints excluded: chain K residue 66 ASP Chi-restraints excluded: chain K residue 94 LYS Chi-restraints excluded: chain L residue 34 ARG Chi-restraints excluded: chain L residue 70 ARG Chi-restraints excluded: chain L residue 86 SER Chi-restraints excluded: chain M residue 44 CYS Chi-restraints excluded: chain N residue 48 VAL Chi-restraints excluded: chain N residue 53 GLU Chi-restraints excluded: chain N residue 70 ARG Chi-restraints excluded: chain O residue 32 GLU Chi-restraints excluded: chain O residue 48 VAL Chi-restraints excluded: chain O residue 66 ASP Chi-restraints excluded: chain P residue 47 THR Chi-restraints excluded: chain P residue 86 SER Chi-restraints excluded: chain Q residue 4 MET Chi-restraints excluded: chain Q residue 28 TRP Chi-restraints excluded: chain Q residue 30 LYS Chi-restraints excluded: chain Q residue 44 CYS Chi-restraints excluded: chain R residue 69 GLU Chi-restraints excluded: chain S residue 36 VAL Chi-restraints excluded: chain S residue 62 ARG Chi-restraints excluded: chain S residue 66 ASP Chi-restraints excluded: chain T residue 75 LEU Chi-restraints excluded: chain T residue 86 SER Chi-restraints excluded: chain U residue 4 MET Chi-restraints excluded: chain U residue 30 LYS Chi-restraints excluded: chain U residue 44 CYS Chi-restraints excluded: chain V residue 53 GLU Chi-restraints excluded: chain V residue 69 GLU Chi-restraints excluded: chain V residue 94 LYS Chi-restraints excluded: chain W residue 36 VAL Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 69 GLU Chi-restraints excluded: chain X residue 75 LEU Chi-restraints excluded: chain X residue 86 SER Chi-restraints excluded: chain Y residue 4 MET Chi-restraints excluded: chain Y residue 30 LYS Chi-restraints excluded: chain Y residue 44 CYS Chi-restraints excluded: chain Z residue 53 GLU Chi-restraints excluded: chain Z residue 69 GLU Chi-restraints excluded: chain 0 residue 32 GLU Chi-restraints excluded: chain 0 residue 36 VAL Chi-restraints excluded: chain 0 residue 48 VAL Chi-restraints excluded: chain 0 residue 66 ASP Chi-restraints excluded: chain 1 residue 34 ARG Chi-restraints excluded: chain 1 residue 75 LEU Chi-restraints excluded: chain 1 residue 86 SER Chi-restraints excluded: chain 2 residue 28 TRP Chi-restraints excluded: chain 2 residue 44 CYS Chi-restraints excluded: chain 2 residue 60 GLU Chi-restraints excluded: chain 3 residue 53 GLU Chi-restraints excluded: chain 3 residue 94 LYS Chi-restraints excluded: chain 4 residue 7 ILE Chi-restraints excluded: chain 4 residue 48 VAL Chi-restraints excluded: chain 4 residue 94 LYS Chi-restraints excluded: chain 5 residue 22 GLU Chi-restraints excluded: chain 5 residue 86 SER Chi-restraints excluded: chain 6 residue 4 MET Chi-restraints excluded: chain 6 residue 28 TRP Chi-restraints excluded: chain 6 residue 44 CYS Chi-restraints excluded: chain 7 residue 48 VAL Chi-restraints excluded: chain 7 residue 53 GLU Chi-restraints excluded: chain 7 residue 83 ARG Chi-restraints excluded: chain 8 residue 7 ILE Chi-restraints excluded: chain 8 residue 48 VAL Chi-restraints excluded: chain 8 residue 53 GLU Chi-restraints excluded: chain 8 residue 94 LYS Chi-restraints excluded: chain 9 residue 34 ARG Chi-restraints excluded: chain 9 residue 75 LEU Chi-restraints excluded: chain 9 residue 86 SER Chi-restraints excluded: chain a residue 4 MET Chi-restraints excluded: chain a residue 28 TRP Chi-restraints excluded: chain a residue 44 CYS Chi-restraints excluded: chain b residue 48 VAL Chi-restraints excluded: chain b residue 53 GLU Chi-restraints excluded: chain b residue 69 GLU Chi-restraints excluded: chain c residue 7 ILE Chi-restraints excluded: chain c residue 48 VAL Chi-restraints excluded: chain d residue 75 LEU Chi-restraints excluded: chain d residue 86 SER Chi-restraints excluded: chain e residue 4 MET Chi-restraints excluded: chain e residue 28 TRP Chi-restraints excluded: chain e residue 44 CYS Chi-restraints excluded: chain f residue 53 GLU Chi-restraints excluded: chain f residue 83 ARG Chi-restraints excluded: chain g residue 48 VAL Chi-restraints excluded: chain g residue 58 ASN Chi-restraints excluded: chain g residue 66 ASP Chi-restraints excluded: chain h residue 34 ARG Chi-restraints excluded: chain h residue 86 SER Chi-restraints excluded: chain i residue 4 MET Chi-restraints excluded: chain i residue 30 LYS Chi-restraints excluded: chain i residue 44 CYS Chi-restraints excluded: chain i residue 60 GLU Chi-restraints excluded: chain j residue 48 VAL Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 83 ARG Chi-restraints excluded: chain k residue 36 VAL Chi-restraints excluded: chain k residue 48 VAL Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain l residue 86 SER Chi-restraints excluded: chain m residue 4 MET Chi-restraints excluded: chain m residue 28 TRP Chi-restraints excluded: chain m residue 44 CYS Chi-restraints excluded: chain n residue 39 GLN Chi-restraints excluded: chain n residue 69 GLU Chi-restraints excluded: chain o residue 58 ASN Chi-restraints excluded: chain p residue 47 THR Chi-restraints excluded: chain p residue 86 SER Chi-restraints excluded: chain q residue 4 MET Chi-restraints excluded: chain q residue 44 CYS Chi-restraints excluded: chain q residue 60 GLU Chi-restraints excluded: chain r residue 66 ASP Chi-restraints excluded: chain r residue 94 LYS Chi-restraints excluded: chain s residue 48 VAL Chi-restraints excluded: chain t residue 34 ARG Chi-restraints excluded: chain t residue 75 LEU Chi-restraints excluded: chain t residue 86 SER Chi-restraints excluded: chain u residue 4 MET Chi-restraints excluded: chain u residue 30 LYS Chi-restraints excluded: chain u residue 44 CYS Chi-restraints excluded: chain u residue 51 LEU Chi-restraints excluded: chain u residue 60 GLU Chi-restraints excluded: chain w residue 36 VAL Chi-restraints excluded: chain x residue 34 ARG Chi-restraints excluded: chain x residue 70 ARG Chi-restraints excluded: chain x residue 75 LEU Chi-restraints excluded: chain x residue 86 SER Chi-restraints excluded: chain y residue 4 MET Chi-restraints excluded: chain y residue 30 LYS Chi-restraints excluded: chain y residue 44 CYS Chi-restraints excluded: chain y residue 60 GLU Chi-restraints excluded: chain z residue 69 GLU Chi-restraints excluded: chain AA residue 32 GLU Chi-restraints excluded: chain AA residue 36 VAL Chi-restraints excluded: chain AB residue 34 ARG Chi-restraints excluded: chain AB residue 75 LEU Chi-restraints excluded: chain AB residue 86 SER Chi-restraints excluded: chain AC residue 4 MET Chi-restraints excluded: chain AC residue 44 CYS Chi-restraints excluded: chain AD residue 53 GLU Chi-restraints excluded: chain AD residue 70 ARG Chi-restraints excluded: chain AE residue 36 VAL Chi-restraints excluded: chain AF residue 47 THR Chi-restraints excluded: chain AF residue 86 SER Chi-restraints excluded: chain AG residue 4 MET Chi-restraints excluded: chain AG residue 30 LYS Chi-restraints excluded: chain AG residue 44 CYS Chi-restraints excluded: chain AH residue 53 GLU Chi-restraints excluded: chain AH residue 69 GLU Chi-restraints excluded: chain AH residue 73 ASP Chi-restraints excluded: chain AH residue 83 ARG Chi-restraints excluded: chain AI residue 48 VAL Chi-restraints excluded: chain AI residue 58 ASN Chi-restraints excluded: chain AI residue 66 ASP Chi-restraints excluded: chain AJ residue 34 ARG Chi-restraints excluded: chain AJ residue 86 SER Chi-restraints excluded: chain AK residue 4 MET Chi-restraints excluded: chain AK residue 44 CYS Chi-restraints excluded: chain AL residue 48 VAL Chi-restraints excluded: chain AL residue 53 GLU Chi-restraints excluded: chain AL residue 66 ASP Chi-restraints excluded: chain AL residue 75 LEU Chi-restraints excluded: chain AM residue 48 VAL Chi-restraints excluded: chain AM residue 66 ASP Chi-restraints excluded: chain AN residue 47 THR Chi-restraints excluded: chain AN residue 86 SER Chi-restraints excluded: chain AO residue 4 MET Chi-restraints excluded: chain AO residue 28 TRP Chi-restraints excluded: chain AO residue 44 CYS Chi-restraints excluded: chain AO residue 60 GLU Chi-restraints excluded: chain AO residue 65 LYS Chi-restraints excluded: chain AP residue 53 GLU Chi-restraints excluded: chain AP residue 66 ASP Chi-restraints excluded: chain AP residue 69 GLU Chi-restraints excluded: chain AP residue 73 ASP Chi-restraints excluded: chain AQ residue 48 VAL Chi-restraints excluded: chain AQ residue 58 ASN Chi-restraints excluded: chain AQ residue 66 ASP Chi-restraints excluded: chain AR residue 34 ARG Chi-restraints excluded: chain AS residue 4 MET Chi-restraints excluded: chain AS residue 44 CYS Chi-restraints excluded: chain AS residue 60 GLU Chi-restraints excluded: chain AS residue 65 LYS Chi-restraints excluded: chain AT residue 48 VAL Chi-restraints excluded: chain AT residue 53 GLU Chi-restraints excluded: chain AT residue 66 ASP Chi-restraints excluded: chain AT residue 83 ARG Chi-restraints excluded: chain AT residue 94 LYS Chi-restraints excluded: chain AU residue 12 ILE Chi-restraints excluded: chain AU residue 32 GLU Chi-restraints excluded: chain AU residue 36 VAL Chi-restraints excluded: chain AU residue 48 VAL Chi-restraints excluded: chain AU residue 62 ARG Chi-restraints excluded: chain AU residue 66 ASP Chi-restraints excluded: chain AV residue 47 THR Chi-restraints excluded: chain AV residue 86 SER Chi-restraints excluded: chain AW residue 4 MET Chi-restraints excluded: chain AW residue 44 CYS Chi-restraints excluded: chain AX residue 53 GLU Chi-restraints excluded: chain AY residue 58 ASN Chi-restraints excluded: chain AY residue 66 ASP Chi-restraints excluded: chain AY residue 94 LYS Chi-restraints excluded: chain AZ residue 47 THR Chi-restraints excluded: chain AZ residue 86 SER Chi-restraints excluded: chain A0 residue 2 LYS Chi-restraints excluded: chain A0 residue 4 MET Chi-restraints excluded: chain A0 residue 28 TRP Chi-restraints excluded: chain A0 residue 44 CYS Chi-restraints excluded: chain A1 residue 48 VAL Chi-restraints excluded: chain A1 residue 53 GLU Chi-restraints excluded: chain A2 residue 7 ILE Chi-restraints excluded: chain A2 residue 48 VAL Chi-restraints excluded: chain A2 residue 94 LYS Chi-restraints excluded: chain A3 residue 11 MET Chi-restraints excluded: chain A3 residue 86 SER Chi-restraints excluded: chain A4 residue 4 MET Chi-restraints excluded: chain A4 residue 28 TRP Chi-restraints excluded: chain A4 residue 44 CYS Chi-restraints excluded: chain A4 residue 60 GLU Chi-restraints excluded: chain A4 residue 65 LYS Chi-restraints excluded: chain A5 residue 53 GLU Chi-restraints excluded: chain A5 residue 69 GLU Chi-restraints excluded: chain A6 residue 7 ILE Chi-restraints excluded: chain A6 residue 48 VAL Chi-restraints excluded: chain A7 residue 34 ARG Chi-restraints excluded: chain A7 residue 86 SER Chi-restraints excluded: chain A8 residue 28 TRP Chi-restraints excluded: chain A8 residue 44 CYS Chi-restraints excluded: chain A8 residue 60 GLU Chi-restraints excluded: chain A8 residue 65 LYS Chi-restraints excluded: chain A9 residue 53 GLU Chi-restraints excluded: chain A9 residue 69 GLU Chi-restraints excluded: chain A9 residue 94 LYS Chi-restraints excluded: chain BA residue 7 ILE Chi-restraints excluded: chain BA residue 48 VAL Chi-restraints excluded: chain BA residue 94 LYS Chi-restraints excluded: chain BB residue 75 LEU Chi-restraints excluded: chain BB residue 86 SER Chi-restraints excluded: chain BC residue 30 LYS Chi-restraints excluded: chain BC residue 44 CYS Chi-restraints excluded: chain BC residue 60 GLU Chi-restraints excluded: chain BD residue 48 VAL Chi-restraints excluded: chain BD residue 53 GLU Chi-restraints excluded: chain BD residue 66 ASP Chi-restraints excluded: chain BD residue 94 LYS Chi-restraints excluded: chain BE residue 36 VAL Chi-restraints excluded: chain BE residue 48 VAL Chi-restraints excluded: chain BE residue 66 ASP Chi-restraints excluded: chain BF residue 47 THR Chi-restraints excluded: chain BF residue 86 SER Chi-restraints excluded: chain BG residue 30 LYS Chi-restraints excluded: chain BG residue 44 CYS Chi-restraints excluded: chain BG residue 60 GLU Chi-restraints excluded: chain BH residue 39 GLN Chi-restraints excluded: chain BH residue 53 GLU Chi-restraints excluded: chain BI residue 36 VAL Chi-restraints excluded: chain BJ residue 47 THR Chi-restraints excluded: chain BJ residue 86 SER Chi-restraints excluded: chain BK residue 30 LYS Chi-restraints excluded: chain BK residue 44 CYS Chi-restraints excluded: chain BK residue 60 GLU Chi-restraints excluded: chain BL residue 53 GLU Chi-restraints excluded: chain BL residue 73 ASP Chi-restraints excluded: chain BM residue 48 VAL Chi-restraints excluded: chain BM residue 58 ASN Chi-restraints excluded: chain BM residue 66 ASP Chi-restraints excluded: chain BM residue 94 LYS Chi-restraints excluded: chain BN residue 34 ARG Chi-restraints excluded: chain BN residue 86 SER Chi-restraints excluded: chain BO residue 4 MET Chi-restraints excluded: chain BO residue 44 CYS Chi-restraints excluded: chain BO residue 60 GLU Chi-restraints excluded: chain BO residue 65 LYS Chi-restraints excluded: chain BO residue 81 ASN Chi-restraints excluded: chain BP residue 12 ILE Chi-restraints excluded: chain BP residue 48 VAL Chi-restraints excluded: chain BP residue 53 GLU Chi-restraints excluded: chain BP residue 66 ASP Chi-restraints excluded: chain BQ residue 36 VAL Chi-restraints excluded: chain BQ residue 48 VAL Chi-restraints excluded: chain BQ residue 66 ASP Chi-restraints excluded: chain BR residue 34 ARG Chi-restraints excluded: chain BR residue 47 THR Chi-restraints excluded: chain BR residue 86 SER Chi-restraints excluded: chain BS residue 44 CYS Chi-restraints excluded: chain BT residue 53 GLU Chi-restraints excluded: chain BT residue 70 ARG Chi-restraints excluded: chain BU residue 36 VAL Chi-restraints excluded: chain BU residue 58 ASN Chi-restraints excluded: chain BU residue 84 VAL Chi-restraints excluded: chain BV residue 47 THR Chi-restraints excluded: chain BV residue 86 SER Chi-restraints excluded: chain BW residue 28 TRP Chi-restraints excluded: chain BW residue 30 LYS Chi-restraints excluded: chain BW residue 44 CYS Chi-restraints excluded: chain BW residue 60 GLU Chi-restraints excluded: chain BW residue 65 LYS Chi-restraints excluded: chain BX residue 53 GLU Chi-restraints excluded: chain BX residue 69 GLU Chi-restraints excluded: chain BX residue 73 ASP Chi-restraints excluded: chain BY residue 48 VAL Chi-restraints excluded: chain BY residue 58 ASN Chi-restraints excluded: chain BY residue 66 ASP Chi-restraints excluded: chain BY residue 94 LYS Chi-restraints excluded: chain BZ residue 34 ARG Chi-restraints excluded: chain BZ residue 86 SER Chi-restraints excluded: chain B0 residue 4 MET Chi-restraints excluded: chain B0 residue 44 CYS Chi-restraints excluded: chain B0 residue 65 LYS Chi-restraints excluded: chain B1 residue 53 GLU Chi-restraints excluded: chain B1 residue 69 GLU Chi-restraints excluded: chain B1 residue 70 ARG Chi-restraints excluded: chain B2 residue 12 ILE Chi-restraints excluded: chain B2 residue 36 VAL Chi-restraints excluded: chain B2 residue 58 ASN Chi-restraints excluded: chain B2 residue 84 VAL Chi-restraints excluded: chain B2 residue 94 LYS Chi-restraints excluded: chain B3 residue 34 ARG Chi-restraints excluded: chain B3 residue 47 THR Chi-restraints excluded: chain B3 residue 86 SER Chi-restraints excluded: chain B4 residue 2 LYS Chi-restraints excluded: chain B4 residue 4 MET Chi-restraints excluded: chain B4 residue 28 TRP Chi-restraints excluded: chain B4 residue 30 LYS Chi-restraints excluded: chain B4 residue 44 CYS Chi-restraints excluded: chain B4 residue 60 GLU Chi-restraints excluded: chain B4 residue 65 LYS Chi-restraints excluded: chain B4 residue 81 ASN Chi-restraints excluded: chain B5 residue 53 GLU Chi-restraints excluded: chain B5 residue 69 GLU Chi-restraints excluded: chain B5 residue 73 ASP Chi-restraints excluded: chain B5 residue 83 ARG Chi-restraints excluded: chain B6 residue 58 ASN Chi-restraints excluded: chain B6 residue 66 ASP Chi-restraints excluded: chain B7 residue 7 ILE Chi-restraints excluded: chain B7 residue 34 ARG Chi-restraints excluded: chain B7 residue 86 SER Chi-restraints excluded: chain B8 residue 4 MET Chi-restraints excluded: chain B8 residue 28 TRP Chi-restraints excluded: chain B8 residue 44 CYS Chi-restraints excluded: chain B8 residue 60 GLU Chi-restraints excluded: chain B9 residue 48 VAL Chi-restraints excluded: chain B9 residue 53 GLU Chi-restraints excluded: chain B9 residue 66 ASP Chi-restraints excluded: chain B9 residue 83 ARG Chi-restraints excluded: chain CA residue 36 VAL Chi-restraints excluded: chain CA residue 48 VAL Chi-restraints excluded: chain CA residue 62 ARG Chi-restraints excluded: chain CA residue 66 ASP Chi-restraints excluded: chain CB residue 47 THR Chi-restraints excluded: chain CC residue 4 MET Chi-restraints excluded: chain CC residue 30 LYS Chi-restraints excluded: chain CC residue 44 CYS Chi-restraints excluded: chain CD residue 53 GLU Chi-restraints excluded: chain CD residue 69 GLU Chi-restraints excluded: chain CE residue 12 ILE Chi-restraints excluded: chain CE residue 36 VAL Chi-restraints excluded: chain CE residue 48 VAL Chi-restraints excluded: chain CF residue 34 ARG Chi-restraints excluded: chain CF residue 75 LEU Chi-restraints excluded: chain CF residue 86 SER Chi-restraints excluded: chain CG residue 30 LYS Chi-restraints excluded: chain CG residue 44 CYS Chi-restraints excluded: chain CH residue 53 GLU Chi-restraints excluded: chain CH residue 69 GLU Chi-restraints excluded: chain CI residue 11 MET Chi-restraints excluded: chain CI residue 36 VAL Chi-restraints excluded: chain CJ residue 34 ARG Chi-restraints excluded: chain CJ residue 75 LEU Chi-restraints excluded: chain CJ residue 86 SER Chi-restraints excluded: chain CK residue 28 TRP Chi-restraints excluded: chain CK residue 30 LYS Chi-restraints excluded: chain CK residue 44 CYS Chi-restraints excluded: chain CM residue 32 GLU Chi-restraints excluded: chain CM residue 36 VAL Chi-restraints excluded: chain CM residue 48 VAL Chi-restraints excluded: chain CM residue 58 ASN Chi-restraints excluded: chain CN residue 34 ARG Chi-restraints excluded: chain CN residue 75 LEU Chi-restraints excluded: chain CO residue 2 LYS Chi-restraints excluded: chain CO residue 4 MET Chi-restraints excluded: chain CO residue 28 TRP Chi-restraints excluded: chain CO residue 44 CYS Chi-restraints excluded: chain CP residue 48 VAL Chi-restraints excluded: chain CP residue 53 GLU Chi-restraints excluded: chain CP residue 69 GLU Chi-restraints excluded: chain CQ residue 7 ILE Chi-restraints excluded: chain CQ residue 48 VAL Chi-restraints excluded: chain CR residue 34 ARG Chi-restraints excluded: chain CR residue 70 ARG Chi-restraints excluded: chain CR residue 75 LEU Chi-restraints excluded: chain CR residue 86 SER Chi-restraints excluded: chain CS residue 19 MET Chi-restraints excluded: chain CS residue 28 TRP Chi-restraints excluded: chain CS residue 44 CYS Chi-restraints excluded: chain CS residue 60 GLU Chi-restraints excluded: chain CT residue 53 GLU Chi-restraints excluded: chain CT residue 69 GLU Chi-restraints excluded: chain CU residue 7 ILE Chi-restraints excluded: chain CU residue 48 VAL Chi-restraints excluded: chain CU residue 62 ARG Chi-restraints excluded: chain CU residue 94 LYS Chi-restraints excluded: chain CV residue 84 VAL Chi-restraints excluded: chain CW residue 2 LYS Chi-restraints excluded: chain CW residue 4 MET Chi-restraints excluded: chain CW residue 28 TRP Chi-restraints excluded: chain CW residue 30 LYS Chi-restraints excluded: chain CW residue 44 CYS Chi-restraints excluded: chain CX residue 48 VAL Chi-restraints excluded: chain CX residue 53 GLU Chi-restraints excluded: chain CX residue 69 GLU Chi-restraints excluded: chain CX residue 94 LYS Chi-restraints excluded: chain CY residue 7 ILE Chi-restraints excluded: chain CY residue 48 VAL Chi-restraints excluded: chain CY residue 58 ASN Chi-restraints excluded: chain CZ residue 70 ARG Chi-restraints excluded: chain CZ residue 86 SER Chi-restraints excluded: chain C0 residue 4 MET Chi-restraints excluded: chain C0 residue 28 TRP Chi-restraints excluded: chain C0 residue 30 LYS Chi-restraints excluded: chain C0 residue 44 CYS Chi-restraints excluded: chain C0 residue 60 GLU Chi-restraints excluded: chain C0 residue 65 LYS Chi-restraints excluded: chain C1 residue 53 GLU Chi-restraints excluded: chain C1 residue 69 GLU Chi-restraints excluded: chain C2 residue 48 VAL Chi-restraints excluded: chain C2 residue 58 ASN Chi-restraints excluded: chain C2 residue 66 ASP Chi-restraints excluded: chain C2 residue 94 LYS Chi-restraints excluded: chain C3 residue 34 ARG Chi-restraints excluded: chain C3 residue 86 SER Chi-restraints excluded: chain C4 residue 4 MET Chi-restraints excluded: chain C4 residue 44 CYS Chi-restraints excluded: chain C5 residue 48 VAL Chi-restraints excluded: chain C5 residue 53 GLU Chi-restraints excluded: chain C5 residue 66 ASP Chi-restraints excluded: chain C6 residue 48 VAL Chi-restraints excluded: chain C6 residue 66 ASP Chi-restraints excluded: chain C7 residue 47 THR Chi-restraints excluded: chain C7 residue 86 SER Chi-restraints excluded: chain C8 residue 4 MET Chi-restraints excluded: chain C8 residue 44 CYS Chi-restraints excluded: chain C9 residue 53 GLU Chi-restraints excluded: chain C9 residue 69 GLU Chi-restraints excluded: chain C9 residue 70 ARG Chi-restraints excluded: chain DA residue 58 ASN Chi-restraints excluded: chain DA residue 94 LYS Chi-restraints excluded: chain DB residue 47 THR Chi-restraints excluded: chain DB residue 86 SER Chi-restraints excluded: chain DC residue 4 MET Chi-restraints excluded: chain DC residue 28 TRP Chi-restraints excluded: chain DC residue 30 LYS Chi-restraints excluded: chain DC residue 44 CYS Chi-restraints excluded: chain DD residue 53 GLU Chi-restraints excluded: chain DD residue 69 GLU Chi-restraints excluded: chain DE residue 32 GLU Chi-restraints excluded: chain DE residue 36 VAL Chi-restraints excluded: chain DE residue 48 VAL Chi-restraints excluded: chain DF residue 75 LEU Chi-restraints excluded: chain DF residue 86 SER Chi-restraints excluded: chain DG residue 4 MET Chi-restraints excluded: chain DG residue 28 TRP Chi-restraints excluded: chain DG residue 30 LYS Chi-restraints excluded: chain DG residue 44 CYS Chi-restraints excluded: chain DH residue 70 ARG Chi-restraints excluded: chain DI residue 12 ILE Chi-restraints excluded: chain DI residue 32 GLU Chi-restraints excluded: chain DI residue 36 VAL Chi-restraints excluded: chain DI residue 48 VAL Chi-restraints excluded: chain DI residue 58 ASN Chi-restraints excluded: chain DJ residue 75 LEU Chi-restraints excluded: chain DK residue 28 TRP Chi-restraints excluded: chain DK residue 30 LYS Chi-restraints excluded: chain DK residue 44 CYS Chi-restraints excluded: chain DK residue 65 LYS Chi-restraints excluded: chain DL residue 69 GLU Chi-restraints excluded: chain DM residue 11 MET Chi-restraints excluded: chain DM residue 36 VAL Chi-restraints excluded: chain DM residue 62 ARG Chi-restraints excluded: chain DN residue 75 LEU Chi-restraints excluded: chain DN residue 86 SER Chi-restraints excluded: chain DO residue 4 MET Chi-restraints excluded: chain DO residue 44 CYS Chi-restraints excluded: chain DP residue 53 GLU Chi-restraints excluded: chain DP residue 70 ARG Chi-restraints excluded: chain DP residue 83 ARG Chi-restraints excluded: chain DQ residue 36 VAL Chi-restraints excluded: chain DQ residue 58 ASN Chi-restraints excluded: chain DR residue 47 THR Chi-restraints excluded: chain DR residue 86 SER Chi-restraints excluded: chain DS residue 4 MET Chi-restraints excluded: chain DS residue 28 TRP Chi-restraints excluded: chain DS residue 44 CYS Chi-restraints excluded: chain DS residue 65 LYS Chi-restraints excluded: chain DT residue 53 GLU Chi-restraints excluded: chain DT residue 66 ASP Chi-restraints excluded: chain DT residue 73 ASP Chi-restraints excluded: chain DT residue 83 ARG Chi-restraints excluded: chain DU residue 48 VAL Chi-restraints excluded: chain DU residue 58 ASN Chi-restraints excluded: chain DU residue 66 ASP Chi-restraints excluded: chain DV residue 34 ARG Chi-restraints excluded: chain DW residue 4 MET Chi-restraints excluded: chain DW residue 44 CYS Chi-restraints excluded: chain DW residue 60 GLU Chi-restraints excluded: chain DW residue 65 LYS Chi-restraints excluded: chain DX residue 48 VAL Chi-restraints excluded: chain DX residue 53 GLU Chi-restraints excluded: chain DX residue 66 ASP Chi-restraints excluded: chain DX residue 83 ARG Chi-restraints excluded: chain DX residue 94 LYS Chi-restraints excluded: chain DY residue 36 VAL Chi-restraints excluded: chain DY residue 48 VAL Chi-restraints excluded: chain DY residue 66 ASP Chi-restraints excluded: chain DZ residue 47 THR Chi-restraints excluded: chain DZ residue 86 SER Chi-restraints excluded: chain D0 residue 4 MET Chi-restraints excluded: chain D0 residue 30 LYS Chi-restraints excluded: chain D0 residue 44 CYS Chi-restraints excluded: chain D0 residue 60 GLU Chi-restraints excluded: chain D0 residue 65 LYS Chi-restraints excluded: chain D0 residue 81 ASN Chi-restraints excluded: chain D1 residue 7 ILE Chi-restraints excluded: chain D1 residue 53 GLU Chi-restraints excluded: chain D1 residue 69 GLU Chi-restraints excluded: chain D1 residue 73 ASP Chi-restraints excluded: chain D1 residue 75 LEU Chi-restraints excluded: chain D1 residue 83 ARG Chi-restraints excluded: chain D2 residue 48 VAL Chi-restraints excluded: chain D2 residue 58 ASN Chi-restraints excluded: chain D2 residue 66 ASP Chi-restraints excluded: chain D2 residue 94 LYS Chi-restraints excluded: chain D3 residue 34 ARG Chi-restraints excluded: chain D3 residue 86 SER Chi-restraints excluded: chain D4 residue 44 CYS Chi-restraints excluded: chain D4 residue 60 GLU Chi-restraints excluded: chain D4 residue 65 LYS Chi-restraints excluded: chain D5 residue 48 VAL Chi-restraints excluded: chain D5 residue 53 GLU Chi-restraints excluded: chain D5 residue 66 ASP Chi-restraints excluded: chain D6 residue 36 VAL Chi-restraints excluded: chain D6 residue 66 ASP Chi-restraints excluded: chain D7 residue 47 THR Chi-restraints excluded: chain D7 residue 86 SER Chi-restraints excluded: chain D8 residue 4 MET Chi-restraints excluded: chain D8 residue 44 CYS Chi-restraints excluded: chain D9 residue 53 GLU Chi-restraints excluded: chain D9 residue 69 GLU Chi-restraints excluded: chain D9 residue 70 ARG Chi-restraints excluded: chain EA residue 36 VAL Chi-restraints excluded: chain EA residue 84 VAL Chi-restraints excluded: chain EA residue 94 LYS Chi-restraints excluded: chain EB residue 47 THR Chi-restraints excluded: chain EB residue 86 SER Chi-restraints excluded: chain EC residue 28 TRP Chi-restraints excluded: chain EC residue 44 CYS Chi-restraints excluded: chain ED residue 48 VAL Chi-restraints excluded: chain ED residue 53 GLU Chi-restraints excluded: chain ED residue 94 LYS Chi-restraints excluded: chain EE residue 7 ILE Chi-restraints excluded: chain EE residue 48 VAL Chi-restraints excluded: chain EF residue 11 MET Chi-restraints excluded: chain EF residue 58 ASN Chi-restraints excluded: chain EF residue 84 VAL Chi-restraints excluded: chain EF residue 86 SER Chi-restraints excluded: chain EG residue 2 LYS Chi-restraints excluded: chain EG residue 28 TRP Chi-restraints excluded: chain EG residue 44 CYS Chi-restraints excluded: chain EH residue 48 VAL Chi-restraints excluded: chain EH residue 53 GLU Chi-restraints excluded: chain EH residue 69 GLU Chi-restraints excluded: chain EH residue 94 LYS Chi-restraints excluded: chain EI residue 7 ILE Chi-restraints excluded: chain EI residue 48 VAL Chi-restraints excluded: chain EI residue 84 VAL Chi-restraints excluded: chain EI residue 94 LYS Chi-restraints excluded: chain EJ residue 7 ILE Chi-restraints excluded: chain EJ residue 86 SER Chi-restraints excluded: chain EK residue 28 TRP Chi-restraints excluded: chain EK residue 30 LYS Chi-restraints excluded: chain EK residue 44 CYS Chi-restraints excluded: chain EK residue 60 GLU Chi-restraints excluded: chain EK residue 65 LYS Chi-restraints excluded: chain EL residue 48 VAL Chi-restraints excluded: chain EL residue 53 GLU Chi-restraints excluded: chain EL residue 69 GLU Chi-restraints excluded: chain EL residue 94 LYS Chi-restraints excluded: chain EM residue 7 ILE Chi-restraints excluded: chain EM residue 48 VAL Chi-restraints excluded: chain EM residue 94 LYS Chi-restraints excluded: chain EN residue 75 LEU Chi-restraints excluded: chain EO residue 4 MET Chi-restraints excluded: chain EO residue 30 LYS Chi-restraints excluded: chain EO residue 44 CYS Chi-restraints excluded: chain EO residue 60 GLU Chi-restraints excluded: chain EO residue 65 LYS Chi-restraints excluded: chain EO residue 79 GLN Chi-restraints excluded: chain EP residue 48 VAL Chi-restraints excluded: chain EP residue 53 GLU Chi-restraints excluded: chain EP residue 66 ASP Chi-restraints excluded: chain EP residue 94 LYS Chi-restraints excluded: chain EQ residue 12 ILE Chi-restraints excluded: chain EQ residue 48 VAL Chi-restraints excluded: chain EQ residue 66 ASP Chi-restraints excluded: chain ER residue 34 ARG Chi-restraints excluded: chain ER residue 86 SER Chi-restraints excluded: chain ES residue 4 MET Chi-restraints excluded: chain ES residue 44 CYS Chi-restraints excluded: chain ES residue 65 LYS Chi-restraints excluded: chain ET residue 53 GLU Chi-restraints excluded: chain ET residue 70 ARG Chi-restraints excluded: chain EU residue 36 VAL Chi-restraints excluded: chain EU residue 58 ASN Chi-restraints excluded: chain EV residue 47 THR Chi-restraints excluded: chain EW residue 28 TRP Chi-restraints excluded: chain EW residue 44 CYS Chi-restraints excluded: chain EW residue 60 GLU Chi-restraints excluded: chain EX residue 53 GLU Chi-restraints excluded: chain EX residue 73 ASP Chi-restraints excluded: chain EY residue 48 VAL Chi-restraints excluded: chain EY residue 58 ASN Chi-restraints excluded: chain EY residue 66 ASP Chi-restraints excluded: chain EY residue 94 LYS Chi-restraints excluded: chain EZ residue 22 GLU Chi-restraints excluded: chain EZ residue 34 ARG Chi-restraints excluded: chain EZ residue 86 SER Chi-restraints excluded: chain E0 residue 4 MET Chi-restraints excluded: chain E0 residue 44 CYS Chi-restraints excluded: chain E0 residue 51 LEU Chi-restraints excluded: chain E0 residue 81 ASN Chi-restraints excluded: chain E1 residue 53 GLU Chi-restraints excluded: chain E1 residue 66 ASP Chi-restraints excluded: chain E1 residue 83 ARG Chi-restraints excluded: chain E2 residue 7 ILE Chi-restraints excluded: chain E2 residue 12 ILE Chi-restraints excluded: chain E2 residue 36 VAL Chi-restraints excluded: chain E2 residue 48 VAL Chi-restraints excluded: chain E2 residue 66 ASP Chi-restraints excluded: chain E3 residue 47 THR Chi-restraints excluded: chain E3 residue 86 SER Chi-restraints excluded: chain E4 residue 4 MET Chi-restraints excluded: chain E4 residue 44 CYS Chi-restraints excluded: chain E5 residue 53 GLU Chi-restraints excluded: chain E5 residue 70 ARG Chi-restraints excluded: chain E6 residue 58 ASN Chi-restraints excluded: chain E7 residue 47 THR Chi-restraints excluded: chain E7 residue 70 ARG Chi-restraints excluded: chain E7 residue 86 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2100 random chunks: chunk 1252 optimal weight: 5.9990 chunk 808 optimal weight: 3.9990 chunk 1208 optimal weight: 4.9990 chunk 609 optimal weight: 10.0000 chunk 397 optimal weight: 6.9990 chunk 392 optimal weight: 6.9990 chunk 1286 optimal weight: 0.9990 chunk 1378 optimal weight: 10.0000 chunk 1000 optimal weight: 8.9990 chunk 188 optimal weight: 9.9990 chunk 1590 optimal weight: 7.9990 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 79 GLN B 21 HIS B 79 GLN F 90 ASN I 79 GLN M 21 HIS M 79 GLN O 58 ASN S 58 ASN U 79 GLN ** 2 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 79 GLN c 58 ASN e 79 GLN i 21 HIS i 36 GLN n 90 ASN u 79 GLN y 79 GLN AC 79 GLN AD 90 ASN AG 79 GLN AK 21 HIS AK 36 GLN AM 58 ASN AO 79 GLN AS 21 HIS AS 36 GLN AU 58 ASN AX 90 ASN ** A0 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A8 21 HIS A8 79 GLN BA 58 ASN BC 36 GLN BG 79 GLN BH 90 ASN BK 79 GLN BO 36 GLN BQ 58 ASN BS 79 GLN BT 90 ASN BW 79 GLN B0 79 GLN B1 90 ASN B4 79 GLN B8 21 HIS B8 36 GLN CL 79 HIS ** CO 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CS 21 HIS CS 79 GLN ** CW 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CW 79 GLN CW 81 ASN CY 58 ASN C0 79 GLN C4 21 HIS C6 58 ASN C8 79 GLN C9 90 ASN DG 79 GLN DO 79 GLN DP 90 ASN DS 79 GLN DW 21 HIS DW 36 GLN ** D0 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D0 79 GLN D4 21 HIS D4 36 GLN D8 79 GLN D9 79 HIS D9 90 ASN ** EG 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** EG 79 GLN EG 81 ASN EK 79 GLN EO 21 HIS EO 36 GLN EQ 58 ASN ES 21 HIS ES 79 GLN ET 90 ASN ** EW 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** EW 79 GLN E0 21 HIS E4 79 GLN E5 90 ASN Total number of N/Q/H flips: 82 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8655 moved from start: 0.2386 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.050 156540 Z= 0.328 Angle : 0.630 6.794 212400 Z= 0.336 Chirality : 0.044 0.157 25500 Planarity : 0.004 0.051 27960 Dihedral : 6.196 179.852 22860 Min Nonbonded Distance : 2.114 Molprobity Statistics. All-atom Clashscore : 9.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.04 % Favored : 98.96 % Rotamer: Outliers : 5.69 % Allowed : 22.18 % Favored : 72.14 % 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: 0.05 (0.06), residues: 20940 helix: 0.38 (0.06), residues: 7080 sheet: 1.25 (0.07), residues: 5040 loop : -0.95 (0.06), residues: 8820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRPDG 28 HIS 0.008 0.001 HISCL 79 PHE 0.006 0.001 PHE r 40 TYR 0.012 0.002 TYR g 45 ARG 0.009 0.001 ARGDR 70 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 41880 Ramachandran restraints generated. 20940 Oldfield, 0 Emsley, 20940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 41880 Ramachandran restraints generated. 20940 Oldfield, 0 Emsley, 20940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4905 residues out of total 15300 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 870 poor density : 4035 time to evaluate : 10.986 Fit side-chains REVERT: A 4 MET cc_start: 0.8828 (OUTLIER) cc_final: 0.8315 (mmt) REVERT: C 53 GLU cc_start: 0.7870 (OUTLIER) cc_final: 0.7627 (pp20) REVERT: C 69 GLU cc_start: 0.6928 (OUTLIER) cc_final: 0.6671 (tm-30) REVERT: C 73 ASP cc_start: 0.7638 (OUTLIER) cc_final: 0.7408 (m-30) REVERT: D 66 ASP cc_start: 0.7949 (OUTLIER) cc_final: 0.7494 (m-30) REVERT: D 94 LYS cc_start: 0.8051 (OUTLIER) cc_final: 0.7554 (mttp) REVERT: B 4 MET cc_start: 0.8848 (OUTLIER) cc_final: 0.7800 (mtt) REVERT: B 65 LYS cc_start: 0.7858 (OUTLIER) cc_final: 0.7570 (mptp) REVERT: F 69 GLU cc_start: 0.6765 (tm-30) cc_final: 0.6398 (tm-30) REVERT: F 70 ARG cc_start: 0.6620 (OUTLIER) cc_final: 0.6148 (ptt90) REVERT: F 94 LYS cc_start: 0.7893 (OUTLIER) cc_final: 0.7668 (mptt) REVERT: H 62 ARG cc_start: 0.7723 (mtt90) cc_final: 0.7303 (mmp-170) REVERT: I 4 MET cc_start: 0.8826 (OUTLIER) cc_final: 0.8305 (mmt) REVERT: I 81 ASN cc_start: 0.7561 (OUTLIER) cc_final: 0.7270 (p0) REVERT: J 53 GLU cc_start: 0.7878 (OUTLIER) cc_final: 0.7641 (pp20) REVERT: J 73 ASP cc_start: 0.7691 (OUTLIER) cc_final: 0.7419 (m-30) REVERT: K 66 ASP cc_start: 0.7953 (OUTLIER) cc_final: 0.7498 (m-30) REVERT: K 94 LYS cc_start: 0.8052 (OUTLIER) cc_final: 0.7589 (mttp) REVERT: N 53 GLU cc_start: 0.7863 (OUTLIER) cc_final: 0.7623 (pp20) REVERT: N 62 ARG cc_start: 0.8718 (mtp-110) cc_final: 0.8500 (mtp-110) REVERT: O 66 ASP cc_start: 0.7877 (OUTLIER) cc_final: 0.7581 (m-30) REVERT: O 94 LYS cc_start: 0.8087 (OUTLIER) cc_final: 0.7611 (mttp) REVERT: P 25 ASP cc_start: 0.8562 (t70) cc_final: 0.8321 (t70) REVERT: P 69 GLU cc_start: 0.7145 (pt0) cc_final: 0.6783 (pt0) REVERT: Q 4 MET cc_start: 0.8853 (OUTLIER) cc_final: 0.8616 (mtp) REVERT: Q 60 GLU cc_start: 0.8262 (OUTLIER) cc_final: 0.7961 (mt-10) REVERT: R 69 GLU cc_start: 0.6870 (OUTLIER) cc_final: 0.6548 (tm-30) REVERT: S 62 ARG cc_start: 0.7557 (OUTLIER) cc_final: 0.6977 (mmp-170) REVERT: U 4 MET cc_start: 0.8867 (OUTLIER) cc_final: 0.8606 (mtp) REVERT: V 62 ARG cc_start: 0.8823 (mtp-110) cc_final: 0.8470 (mtp-110) REVERT: W 58 ASN cc_start: 0.8575 (OUTLIER) cc_final: 0.8309 (m-40) REVERT: W 69 GLU cc_start: 0.6665 (OUTLIER) cc_final: 0.6341 (tm-30) REVERT: Y 4 MET cc_start: 0.8852 (OUTLIER) cc_final: 0.8609 (mtp) REVERT: Y 79 GLN cc_start: 0.7487 (mm-40) cc_final: 0.7225 (mp10) REVERT: Z 53 GLU cc_start: 0.7919 (OUTLIER) cc_final: 0.7673 (pp20) REVERT: Z 69 GLU cc_start: 0.6886 (OUTLIER) cc_final: 0.6558 (tm-30) REVERT: 1 34 ARG cc_start: 0.8114 (OUTLIER) cc_final: 0.7519 (ptt90) REVERT: 2 4 MET cc_start: 0.8790 (OUTLIER) cc_final: 0.8474 (mtp) REVERT: 3 53 GLU cc_start: 0.7880 (OUTLIER) cc_final: 0.7487 (pp20) REVERT: 3 62 ARG cc_start: 0.8684 (mtp85) cc_final: 0.8310 (mtp85) REVERT: 3 94 LYS cc_start: 0.7993 (OUTLIER) cc_final: 0.7363 (mptt) REVERT: 4 94 LYS cc_start: 0.8012 (OUTLIER) cc_final: 0.7708 (mttm) REVERT: 5 22 GLU cc_start: 0.8537 (OUTLIER) cc_final: 0.7726 (tm-30) REVERT: 6 4 MET cc_start: 0.8783 (OUTLIER) cc_final: 0.8442 (mtp) REVERT: 7 53 GLU cc_start: 0.7874 (OUTLIER) cc_final: 0.7484 (pp20) REVERT: 7 83 ARG cc_start: 0.8140 (OUTLIER) cc_final: 0.7843 (ttm-80) REVERT: 8 53 GLU cc_start: 0.8088 (OUTLIER) cc_final: 0.7769 (mm-30) REVERT: a 4 MET cc_start: 0.8770 (OUTLIER) cc_final: 0.8421 (mtp) REVERT: b 53 GLU cc_start: 0.7879 (OUTLIER) cc_final: 0.7495 (pp20) REVERT: b 69 GLU cc_start: 0.7044 (OUTLIER) cc_final: 0.6771 (tm-30) REVERT: d 69 GLU cc_start: 0.7158 (pt0) cc_final: 0.6846 (pt0) REVERT: e 4 MET cc_start: 0.8828 (OUTLIER) cc_final: 0.8361 (mmt) REVERT: g 66 ASP cc_start: 0.7933 (OUTLIER) cc_final: 0.7477 (m-30) REVERT: i 4 MET cc_start: 0.8907 (OUTLIER) cc_final: 0.8622 (mtp) REVERT: i 30 LYS cc_start: 0.7990 (OUTLIER) cc_final: 0.7640 (ptmt) REVERT: i 60 GLU cc_start: 0.8189 (OUTLIER) cc_final: 0.7923 (mt-10) REVERT: i 79 GLN cc_start: 0.7484 (mp10) cc_final: 0.7153 (mm110) REVERT: j 83 ARG cc_start: 0.8113 (OUTLIER) cc_final: 0.7839 (ttm-80) REVERT: j 94 LYS cc_start: 0.7913 (OUTLIER) cc_final: 0.7681 (mptt) REVERT: k 66 ASP cc_start: 0.7962 (OUTLIER) cc_final: 0.7628 (m-30) REVERT: l 69 GLU cc_start: 0.7234 (pt0) cc_final: 0.6797 (pt0) REVERT: m 4 MET cc_start: 0.8830 (OUTLIER) cc_final: 0.7768 (mtt) REVERT: m 28 TRP cc_start: 0.9249 (OUTLIER) cc_final: 0.8675 (p90) REVERT: n 39 GLN cc_start: 0.8734 (OUTLIER) cc_final: 0.7930 (tm-30) REVERT: n 69 GLU cc_start: 0.6934 (OUTLIER) cc_final: 0.6666 (tm-30) REVERT: n 70 ARG cc_start: 0.6659 (OUTLIER) cc_final: 0.6200 (ptt90) REVERT: p 62 ARG cc_start: 0.7682 (mtt90) cc_final: 0.7279 (mmp-170) REVERT: q 4 MET cc_start: 0.8840 (OUTLIER) cc_final: 0.8623 (mtp) REVERT: q 60 GLU cc_start: 0.8181 (OUTLIER) cc_final: 0.7979 (mt-10) REVERT: s 58 ASN cc_start: 0.8604 (OUTLIER) cc_final: 0.8318 (m-40) REVERT: u 4 MET cc_start: 0.8852 (OUTLIER) cc_final: 0.8629 (mtp) REVERT: u 60 GLU cc_start: 0.8214 (OUTLIER) cc_final: 0.7953 (mt-10) REVERT: x 34 ARG cc_start: 0.8138 (OUTLIER) cc_final: 0.7795 (ptt90) REVERT: y 4 MET cc_start: 0.8858 (OUTLIER) cc_final: 0.8637 (mtp) REVERT: z 69 GLU cc_start: 0.6890 (OUTLIER) cc_final: 0.6566 (tm-30) REVERT: AA 58 ASN cc_start: 0.8587 (OUTLIER) cc_final: 0.8321 (m-40) REVERT: AB 34 ARG cc_start: 0.8112 (OUTLIER) cc_final: 0.7511 (ptt90) REVERT: AC 4 MET cc_start: 0.8852 (OUTLIER) cc_final: 0.7770 (mtt) REVERT: AD 69 GLU cc_start: 0.6801 (tm-30) cc_final: 0.6444 (tm-30) REVERT: AD 70 ARG cc_start: 0.6623 (OUTLIER) cc_final: 0.6154 (ptt90) REVERT: AF 62 ARG cc_start: 0.7669 (mtt90) cc_final: 0.7278 (mmp-170) REVERT: AG 4 MET cc_start: 0.8845 (OUTLIER) cc_final: 0.8446 (mmt) REVERT: AH 73 ASP cc_start: 0.7711 (OUTLIER) cc_final: 0.7486 (m-30) REVERT: AI 66 ASP cc_start: 0.7933 (OUTLIER) cc_final: 0.7485 (m-30) REVERT: AJ 69 GLU cc_start: 0.7095 (pt0) cc_final: 0.6781 (pt0) REVERT: AK 4 MET cc_start: 0.8916 (OUTLIER) cc_final: 0.8039 (mtt) REVERT: AK 79 GLN cc_start: 0.7453 (mp10) cc_final: 0.7121 (mm110) REVERT: AL 53 GLU cc_start: 0.7877 (OUTLIER) cc_final: 0.7644 (pp20) REVERT: AM 66 ASP cc_start: 0.7913 (OUTLIER) cc_final: 0.7589 (m-30) REVERT: AN 69 GLU cc_start: 0.7217 (pt0) cc_final: 0.6816 (pt0) REVERT: AO 4 MET cc_start: 0.8830 (OUTLIER) cc_final: 0.8432 (mmt) REVERT: AO 60 GLU cc_start: 0.8333 (OUTLIER) cc_final: 0.8103 (mm-30) REVERT: AO 65 LYS cc_start: 0.7833 (OUTLIER) cc_final: 0.7589 (mptp) REVERT: AO 81 ASN cc_start: 0.7497 (OUTLIER) cc_final: 0.7217 (p0) REVERT: AP 69 GLU cc_start: 0.6928 (OUTLIER) cc_final: 0.6682 (tm-30) REVERT: AQ 66 ASP cc_start: 0.7954 (OUTLIER) cc_final: 0.7522 (m-30) REVERT: AS 4 MET cc_start: 0.8893 (OUTLIER) cc_final: 0.8610 (mtp) REVERT: AS 60 GLU cc_start: 0.8158 (OUTLIER) cc_final: 0.7877 (mt-10) REVERT: AT 53 GLU cc_start: 0.7879 (OUTLIER) cc_final: 0.7671 (pp20) REVERT: AT 83 ARG cc_start: 0.8204 (OUTLIER) cc_final: 0.7853 (ttt-90) REVERT: AT 94 LYS cc_start: 0.7981 (OUTLIER) cc_final: 0.7710 (mptt) REVERT: AU 62 ARG cc_start: 0.7848 (OUTLIER) cc_final: 0.7390 (mmp-170) REVERT: AU 66 ASP cc_start: 0.7953 (OUTLIER) cc_final: 0.7617 (m-30) REVERT: AV 69 GLU cc_start: 0.7180 (pt0) cc_final: 0.6803 (pt0) REVERT: AW 3 ILE cc_start: 0.8989 (mt) cc_final: 0.8779 (mm) REVERT: AW 4 MET cc_start: 0.8826 (OUTLIER) cc_final: 0.7785 (mtt) REVERT: AX 70 ARG cc_start: 0.6636 (OUTLIER) cc_final: 0.6183 (ptt90) REVERT: AY 66 ASP cc_start: 0.8018 (OUTLIER) cc_final: 0.7695 (m-30) REVERT: AY 94 LYS cc_start: 0.7830 (OUTLIER) cc_final: 0.7300 (mttp) REVERT: AZ 62 ARG cc_start: 0.7712 (mtt90) cc_final: 0.7305 (mmp-170) REVERT: A0 2 LYS cc_start: 0.8602 (OUTLIER) cc_final: 0.8340 (mttp) REVERT: A0 4 MET cc_start: 0.8776 (OUTLIER) cc_final: 0.8452 (mtp) REVERT: A0 79 GLN cc_start: 0.7613 (mm-40) cc_final: 0.7327 (mp10) REVERT: A3 11 MET cc_start: 0.9174 (OUTLIER) cc_final: 0.8972 (mtm) REVERT: A4 2 LYS cc_start: 0.8614 (OUTLIER) cc_final: 0.8379 (mttp) REVERT: A4 4 MET cc_start: 0.8785 (OUTLIER) cc_final: 0.8431 (mtp) REVERT: A4 60 GLU cc_start: 0.8181 (OUTLIER) cc_final: 0.7923 (mt-10) REVERT: A5 53 GLU cc_start: 0.7882 (OUTLIER) cc_final: 0.7525 (pp20) REVERT: A5 69 GLU cc_start: 0.6917 (OUTLIER) cc_final: 0.6663 (tm-30) REVERT: A7 89 GLU cc_start: 0.7887 (mm-30) cc_final: 0.7661 (mm-30) REVERT: A8 35 ARG cc_start: 0.9030 (OUTLIER) cc_final: 0.8449 (mtt90) REVERT: A8 60 GLU cc_start: 0.8182 (OUTLIER) cc_final: 0.7919 (mt-10) REVERT: A8 65 LYS cc_start: 0.8256 (OUTLIER) cc_final: 0.7907 (tppp) REVERT: A9 53 GLU cc_start: 0.7871 (OUTLIER) cc_final: 0.7483 (pp20) REVERT: A9 69 GLU cc_start: 0.7057 (OUTLIER) cc_final: 0.6733 (tm-30) REVERT: A9 94 LYS cc_start: 0.8069 (OUTLIER) cc_final: 0.7295 (mptt) REVERT: BC 4 MET cc_start: 0.8880 (OUTLIER) cc_final: 0.8604 (mtp) REVERT: BC 30 LYS cc_start: 0.8032 (OUTLIER) cc_final: 0.7686 (pttt) REVERT: BC 60 GLU cc_start: 0.8229 (OUTLIER) cc_final: 0.7944 (mt-10) REVERT: BD 53 GLU cc_start: 0.7893 (OUTLIER) cc_final: 0.7656 (pp20) REVERT: BD 62 ARG cc_start: 0.8729 (mtp-110) cc_final: 0.8516 (mtp-110) REVERT: BE 62 ARG cc_start: 0.7626 (mtt90) cc_final: 0.7326 (mtt90) REVERT: BE 66 ASP cc_start: 0.7907 (OUTLIER) cc_final: 0.7588 (m-30) REVERT: BF 69 GLU cc_start: 0.7210 (pt0) cc_final: 0.6836 (pt0) REVERT: BG 4 MET cc_start: 0.8841 (OUTLIER) cc_final: 0.7614 (mtt) REVERT: BG 30 LYS cc_start: 0.8151 (OUTLIER) cc_final: 0.7856 (ptmt) REVERT: BH 39 GLN cc_start: 0.8716 (OUTLIER) cc_final: 0.7852 (tm-30) REVERT: BH 69 GLU cc_start: 0.6817 (tm-30) cc_final: 0.6432 (tm-30) REVERT: BJ 62 ARG cc_start: 0.7677 (mtt90) cc_final: 0.7288 (mmp-170) REVERT: BK 8 LYS cc_start: 0.8937 (pttm) cc_final: 0.8716 (pttt) REVERT: BK 60 GLU cc_start: 0.8330 (OUTLIER) cc_final: 0.8111 (mm-30) REVERT: BL 53 GLU cc_start: 0.7875 (OUTLIER) cc_final: 0.7636 (pp20) REVERT: BL 73 ASP cc_start: 0.7665 (OUTLIER) cc_final: 0.7448 (m-30) REVERT: BM 66 ASP cc_start: 0.7947 (OUTLIER) cc_final: 0.7527 (m-30) REVERT: BM 94 LYS cc_start: 0.7945 (OUTLIER) cc_final: 0.7469 (mttp) REVERT: BN 7 ILE cc_start: 0.8612 (OUTLIER) cc_final: 0.8377 (pp) REVERT: BO 4 MET cc_start: 0.8892 (OUTLIER) cc_final: 0.8553 (mtp) REVERT: BO 60 GLU cc_start: 0.8230 (OUTLIER) cc_final: 0.7960 (mt-10) REVERT: BO 79 GLN cc_start: 0.7481 (mp10) cc_final: 0.7161 (mm110) REVERT: BP 53 GLU cc_start: 0.7876 (OUTLIER) cc_final: 0.7631 (pp20) REVERT: BQ 66 ASP cc_start: 0.7906 (OUTLIER) cc_final: 0.7572 (m-30) REVERT: BR 69 GLU cc_start: 0.7191 (pt0) cc_final: 0.6812 (pt0) REVERT: BS 3 ILE cc_start: 0.9019 (mt) cc_final: 0.8803 (mm) REVERT: BT 70 ARG cc_start: 0.6631 (OUTLIER) cc_final: 0.6175 (ptt90) REVERT: BV 62 ARG cc_start: 0.7701 (mtt90) cc_final: 0.7297 (mmp-170) REVERT: BW 60 GLU cc_start: 0.8333 (OUTLIER) cc_final: 0.8107 (mm-30) REVERT: BW 65 LYS cc_start: 0.7803 (OUTLIER) cc_final: 0.7575 (mptp) REVERT: BX 53 GLU cc_start: 0.7812 (OUTLIER) cc_final: 0.7565 (pp20) REVERT: BX 69 GLU cc_start: 0.6951 (OUTLIER) cc_final: 0.6676 (tm-30) REVERT: BX 73 ASP cc_start: 0.7682 (OUTLIER) cc_final: 0.7476 (m-30) REVERT: BY 66 ASP cc_start: 0.7923 (OUTLIER) cc_final: 0.7471 (m-30) REVERT: BY 94 LYS cc_start: 0.8051 (OUTLIER) cc_final: 0.7593 (mttp) REVERT: BZ 22 GLU cc_start: 0.8282 (tp30) cc_final: 0.8047 (tp30) REVERT: B0 4 MET cc_start: 0.8845 (OUTLIER) cc_final: 0.7820 (mtt) REVERT: B0 65 LYS cc_start: 0.7889 (OUTLIER) cc_final: 0.7617 (mptp) REVERT: B1 69 GLU cc_start: 0.6994 (OUTLIER) cc_final: 0.6693 (tm-30) REVERT: B1 70 ARG cc_start: 0.6617 (OUTLIER) cc_final: 0.6164 (ptt90) REVERT: B2 94 LYS cc_start: 0.7825 (OUTLIER) cc_final: 0.7310 (mttp) REVERT: B3 62 ARG cc_start: 0.7707 (mtt90) cc_final: 0.7303 (mmp-170) REVERT: B4 4 MET cc_start: 0.8826 (OUTLIER) cc_final: 0.8286 (mmt) REVERT: B4 60 GLU cc_start: 0.8312 (OUTLIER) cc_final: 0.8102 (mm-30) REVERT: B4 65 LYS cc_start: 0.7828 (OUTLIER) cc_final: 0.7623 (mptp) REVERT: B4 81 ASN cc_start: 0.7536 (OUTLIER) cc_final: 0.7258 (p0) REVERT: B5 69 GLU cc_start: 0.6917 (OUTLIER) cc_final: 0.6674 (tm-30) REVERT: B5 73 ASP cc_start: 0.7636 (OUTLIER) cc_final: 0.7379 (m-30) REVERT: B6 66 ASP cc_start: 0.7959 (OUTLIER) cc_final: 0.7492 (m-30) REVERT: B7 7 ILE cc_start: 0.8630 (OUTLIER) cc_final: 0.8412 (pp) REVERT: B7 69 GLU cc_start: 0.7192 (pt0) cc_final: 0.6926 (pt0) REVERT: B8 4 MET cc_start: 0.8858 (OUTLIER) cc_final: 0.8579 (mtp) REVERT: B8 60 GLU cc_start: 0.8203 (OUTLIER) cc_final: 0.7914 (mt-10) REVERT: B8 79 GLN cc_start: 0.7437 (mp10) cc_final: 0.7130 (mm110) REVERT: B9 53 GLU cc_start: 0.7868 (OUTLIER) cc_final: 0.7638 (pp20) REVERT: B9 83 ARG cc_start: 0.8223 (OUTLIER) cc_final: 0.7876 (ttm-80) REVERT: B9 94 LYS cc_start: 0.7950 (OUTLIER) cc_final: 0.7678 (mptt) REVERT: CA 62 ARG cc_start: 0.7979 (OUTLIER) cc_final: 0.7571 (mmp-170) REVERT: CA 66 ASP cc_start: 0.7902 (OUTLIER) cc_final: 0.7573 (m-30) REVERT: CB 69 GLU cc_start: 0.7180 (pt0) cc_final: 0.6798 (pt0) REVERT: CC 4 MET cc_start: 0.8857 (OUTLIER) cc_final: 0.8628 (mtp) REVERT: CD 53 GLU cc_start: 0.7919 (OUTLIER) cc_final: 0.7676 (pp20) REVERT: CD 69 GLU cc_start: 0.6888 (OUTLIER) cc_final: 0.6584 (tm-30) REVERT: CE 58 ASN cc_start: 0.8594 (OUTLIER) cc_final: 0.8316 (m-40) REVERT: CH 53 GLU cc_start: 0.7904 (OUTLIER) cc_final: 0.7672 (pp20) REVERT: CH 62 ARG cc_start: 0.8828 (mtp-110) cc_final: 0.8513 (mtp-110) REVERT: CH 69 GLU cc_start: 0.6886 (OUTLIER) cc_final: 0.6573 (tm-30) REVERT: CI 58 ASN cc_start: 0.8594 (OUTLIER) cc_final: 0.8327 (m-40) REVERT: CJ 34 ARG cc_start: 0.8132 (OUTLIER) cc_final: 0.7799 (ptt90) REVERT: CM 58 ASN cc_start: 0.8607 (OUTLIER) cc_final: 0.8329 (m-40) REVERT: CN 34 ARG cc_start: 0.8091 (OUTLIER) cc_final: 0.7758 (ptt90) REVERT: CO 2 LYS cc_start: 0.8664 (OUTLIER) cc_final: 0.8382 (mttp) REVERT: CO 4 MET cc_start: 0.8782 (OUTLIER) cc_final: 0.8490 (mtp) REVERT: CP 69 GLU cc_start: 0.7019 (OUTLIER) cc_final: 0.6798 (tm-30) REVERT: CS 4 MET cc_start: 0.8795 (OUTLIER) cc_final: 0.8440 (mtp) REVERT: CS 60 GLU cc_start: 0.8205 (OUTLIER) cc_final: 0.7928 (mt-10) REVERT: CS 65 LYS cc_start: 0.7990 (OUTLIER) cc_final: 0.7695 (tptm) REVERT: CT 53 GLU cc_start: 0.7876 (OUTLIER) cc_final: 0.7495 (pp20) REVERT: CT 69 GLU cc_start: 0.7093 (OUTLIER) cc_final: 0.6705 (tm-30) REVERT: CU 62 ARG cc_start: 0.7985 (OUTLIER) cc_final: 0.7541 (mmp-170) REVERT: CW 2 LYS cc_start: 0.8618 (OUTLIER) cc_final: 0.8360 (mttp) REVERT: CW 4 MET cc_start: 0.8770 (OUTLIER) cc_final: 0.8486 (mtp) REVERT: CW 30 LYS cc_start: 0.8165 (OUTLIER) cc_final: 0.7927 (pttt) REVERT: CX 53 GLU cc_start: 0.7863 (OUTLIER) cc_final: 0.7501 (pp20) REVERT: CX 69 GLU cc_start: 0.7085 (OUTLIER) cc_final: 0.6688 (tm-30) REVERT: CX 89 GLU cc_start: 0.7979 (mm-30) cc_final: 0.7748 (mm-30) REVERT: CX 94 LYS cc_start: 0.8032 (OUTLIER) cc_final: 0.7418 (mptt) REVERT: CZ 70 ARG cc_start: 0.7079 (OUTLIER) cc_final: 0.6634 (mtp85) REVERT: C0 4 MET cc_start: 0.8827 (OUTLIER) cc_final: 0.8364 (mmt) REVERT: C0 60 GLU cc_start: 0.8321 (OUTLIER) cc_final: 0.8107 (mm-30) REVERT: C1 53 GLU cc_start: 0.7873 (OUTLIER) cc_final: 0.7629 (pp20) REVERT: C1 69 GLU cc_start: 0.6944 (OUTLIER) cc_final: 0.6665 (tm-30) REVERT: C2 66 ASP cc_start: 0.7938 (OUTLIER) cc_final: 0.7479 (m-30) REVERT: C2 94 LYS cc_start: 0.8057 (OUTLIER) cc_final: 0.7586 (mttp) REVERT: C3 70 ARG cc_start: 0.7166 (mtm110) cc_final: 0.6876 (mtm110) REVERT: C4 4 MET cc_start: 0.8868 (OUTLIER) cc_final: 0.8613 (mtp) REVERT: C4 79 GLN cc_start: 0.7474 (mp10) cc_final: 0.7142 (mm110) REVERT: C5 53 GLU cc_start: 0.7887 (OUTLIER) cc_final: 0.7661 (pp20) REVERT: C6 66 ASP cc_start: 0.7934 (OUTLIER) cc_final: 0.7606 (m-30) REVERT: C7 25 ASP cc_start: 0.8577 (t70) cc_final: 0.8311 (t70) REVERT: C7 69 GLU cc_start: 0.7217 (pt0) cc_final: 0.6794 (pt0) REVERT: C8 3 ILE cc_start: 0.8970 (mt) cc_final: 0.8738 (mm) REVERT: C8 4 MET cc_start: 0.8816 (OUTLIER) cc_final: 0.8528 (mtp) REVERT: C9 69 GLU cc_start: 0.6939 (OUTLIER) cc_final: 0.6637 (tm-30) REVERT: C9 70 ARG cc_start: 0.6630 (OUTLIER) cc_final: 0.6187 (ptt90) REVERT: DA 94 LYS cc_start: 0.7757 (OUTLIER) cc_final: 0.7279 (mttp) REVERT: DB 62 ARG cc_start: 0.7690 (mtt90) cc_final: 0.7309 (mmp-170) REVERT: DB 83 ARG cc_start: 0.7858 (ttp-170) cc_final: 0.7600 (ttp-170) REVERT: DC 4 MET cc_start: 0.8870 (OUTLIER) cc_final: 0.8634 (mtp) REVERT: DD 53 GLU cc_start: 0.7909 (OUTLIER) cc_final: 0.7656 (pp20) REVERT: DD 62 ARG cc_start: 0.8815 (mtp-110) cc_final: 0.8502 (mtp-110) REVERT: DD 69 GLU cc_start: 0.6825 (OUTLIER) cc_final: 0.6500 (tm-30) REVERT: DE 62 ARG cc_start: 0.7884 (mtm-85) cc_final: 0.7663 (mmp-170) REVERT: DF 34 ARG cc_start: 0.8099 (OUTLIER) cc_final: 0.7726 (ptt90) REVERT: DG 4 MET cc_start: 0.8885 (OUTLIER) cc_final: 0.8651 (mtp) REVERT: DH 70 ARG cc_start: 0.6680 (OUTLIER) cc_final: 0.6420 (ptt90) REVERT: DJ 34 ARG cc_start: 0.8099 (OUTLIER) cc_final: 0.7753 (ptt90) REVERT: DL 69 GLU cc_start: 0.6853 (OUTLIER) cc_final: 0.6575 (tm-30) REVERT: DM 58 ASN cc_start: 0.8587 (OUTLIER) cc_final: 0.8302 (m-40) REVERT: DM 62 ARG cc_start: 0.7523 (OUTLIER) cc_final: 0.6949 (mmp-170) REVERT: DN 34 ARG cc_start: 0.8100 (OUTLIER) cc_final: 0.7768 (ptt90) REVERT: DO 3 ILE cc_start: 0.9005 (mt) cc_final: 0.8802 (mm) REVERT: DO 4 MET cc_start: 0.8813 (OUTLIER) cc_final: 0.7730 (mtt) REVERT: DP 70 ARG cc_start: 0.6648 (OUTLIER) cc_final: 0.6184 (ptt90) REVERT: DR 62 ARG cc_start: 0.7712 (mtt90) cc_final: 0.7316 (mmp-170) REVERT: DS 4 MET cc_start: 0.8835 (OUTLIER) cc_final: 0.8433 (mmt) REVERT: DS 60 GLU cc_start: 0.8298 (OUTLIER) cc_final: 0.8074 (mm-30) REVERT: DT 53 GLU cc_start: 0.7876 (OUTLIER) cc_final: 0.7645 (pp20) REVERT: DT 73 ASP cc_start: 0.7678 (OUTLIER) cc_final: 0.7427 (m-30) REVERT: DU 66 ASP cc_start: 0.7939 (OUTLIER) cc_final: 0.7506 (m-30) REVERT: DV 7 ILE cc_start: 0.8611 (OUTLIER) cc_final: 0.8392 (pp) REVERT: DV 22 GLU cc_start: 0.8291 (tp30) cc_final: 0.8069 (tp30) REVERT: DW 4 MET cc_start: 0.8914 (OUTLIER) cc_final: 0.8574 (mtp) REVERT: DW 60 GLU cc_start: 0.8197 (OUTLIER) cc_final: 0.7895 (mt-10) REVERT: DW 79 GLN cc_start: 0.7466 (mp10) cc_final: 0.7148 (mm110) REVERT: DX 53 GLU cc_start: 0.7883 (OUTLIER) cc_final: 0.7664 (pp20) REVERT: DX 83 ARG cc_start: 0.8167 (OUTLIER) cc_final: 0.7814 (ttt-90) REVERT: DX 94 LYS cc_start: 0.7966 (OUTLIER) cc_final: 0.7678 (mptt) REVERT: DY 66 ASP cc_start: 0.7898 (OUTLIER) cc_final: 0.7562 (m-30) REVERT: DZ 25 ASP cc_start: 0.8583 (t70) cc_final: 0.8318 (t70) REVERT: DZ 69 GLU cc_start: 0.7055 (pt0) cc_final: 0.6727 (pt0) REVERT: D0 4 MET cc_start: 0.8828 (OUTLIER) cc_final: 0.8436 (mmt) REVERT: D0 60 GLU cc_start: 0.8300 (OUTLIER) cc_final: 0.8068 (mm-30) REVERT: D0 81 ASN cc_start: 0.7548 (OUTLIER) cc_final: 0.7276 (p0) REVERT: D1 69 GLU cc_start: 0.6928 (OUTLIER) cc_final: 0.6657 (tm-30) REVERT: D1 73 ASP cc_start: 0.7650 (OUTLIER) cc_final: 0.7410 (m-30) REVERT: D2 66 ASP cc_start: 0.7929 (OUTLIER) cc_final: 0.7476 (m-30) REVERT: D2 94 LYS cc_start: 0.8053 (OUTLIER) cc_final: 0.7588 (mttp) REVERT: D4 60 GLU cc_start: 0.8229 (OUTLIER) cc_final: 0.7956 (mt-10) REVERT: D4 79 GLN cc_start: 0.7464 (mp10) cc_final: 0.7134 (mm110) REVERT: D5 53 GLU cc_start: 0.7885 (OUTLIER) cc_final: 0.7650 (pp20) REVERT: D6 62 ARG cc_start: 0.7961 (mtm-85) cc_final: 0.7479 (mmp-170) REVERT: D6 66 ASP cc_start: 0.7916 (OUTLIER) cc_final: 0.7567 (m-30) REVERT: D8 4 MET cc_start: 0.8835 (OUTLIER) cc_final: 0.7765 (mtt) REVERT: D9 69 GLU cc_start: 0.6987 (OUTLIER) cc_final: 0.6669 (tm-30) REVERT: D9 70 ARG cc_start: 0.6617 (OUTLIER) cc_final: 0.6176 (ptt90) REVERT: EA 94 LYS cc_start: 0.7683 (OUTLIER) cc_final: 0.7274 (mttp) REVERT: EB 62 ARG cc_start: 0.7705 (mtt90) cc_final: 0.7308 (mmp-170) REVERT: EC 81 ASN cc_start: 0.7613 (OUTLIER) cc_final: 0.7338 (p0) REVERT: ED 53 GLU cc_start: 0.7909 (OUTLIER) cc_final: 0.7592 (pp20) REVERT: ED 73 ASP cc_start: 0.7917 (m-30) cc_final: 0.7701 (m-30) REVERT: ED 94 LYS cc_start: 0.8038 (OUTLIER) cc_final: 0.7232 (mptt) REVERT: EF 11 MET cc_start: 0.9188 (OUTLIER) cc_final: 0.8987 (mtm) REVERT: EF 89 GLU cc_start: 0.7989 (mm-30) cc_final: 0.7705 (mm-30) REVERT: EG 4 MET cc_start: 0.8734 (mmt) cc_final: 0.8386 (mtp) REVERT: EH 53 GLU cc_start: 0.7876 (OUTLIER) cc_final: 0.7512 (pp20) REVERT: EH 69 GLU cc_start: 0.7072 (OUTLIER) cc_final: 0.6705 (tm-30) REVERT: EH 94 LYS cc_start: 0.7989 (OUTLIER) cc_final: 0.7181 (mptt) REVERT: EJ 7 ILE cc_start: 0.8652 (OUTLIER) cc_final: 0.8416 (pp) REVERT: EJ 94 LYS cc_start: 0.8426 (OUTLIER) cc_final: 0.7798 (mptt) REVERT: EK 60 GLU cc_start: 0.8194 (OUTLIER) cc_final: 0.7898 (mt-10) REVERT: EK 65 LYS cc_start: 0.8024 (OUTLIER) cc_final: 0.7722 (tptm) REVERT: EL 53 GLU cc_start: 0.7884 (OUTLIER) cc_final: 0.7564 (pp20) REVERT: EL 69 GLU cc_start: 0.6995 (OUTLIER) cc_final: 0.6603 (tm-30) REVERT: EL 94 LYS cc_start: 0.8050 (OUTLIER) cc_final: 0.7257 (mptt) REVERT: EM 94 LYS cc_start: 0.8198 (OUTLIER) cc_final: 0.7945 (mttp) REVERT: EO 4 MET cc_start: 0.8900 (OUTLIER) cc_final: 0.8589 (mtp) REVERT: EO 30 LYS cc_start: 0.7983 (OUTLIER) cc_final: 0.7648 (ptmt) REVERT: EO 60 GLU cc_start: 0.8178 (OUTLIER) cc_final: 0.7931 (mt-10) REVERT: EO 79 GLN cc_start: 0.7391 (mp10) cc_final: 0.7117 (mm110) REVERT: EP 53 GLU cc_start: 0.7883 (OUTLIER) cc_final: 0.7670 (pp20) REVERT: EP 62 ARG cc_start: 0.8729 (mtp-110) cc_final: 0.8395 (mtp-110) REVERT: EP 94 LYS cc_start: 0.7979 (OUTLIER) cc_final: 0.7699 (mptt) REVERT: EQ 66 ASP cc_start: 0.7921 (OUTLIER) cc_final: 0.7591 (m-30) REVERT: ER 69 GLU cc_start: 0.7190 (pt0) cc_final: 0.6793 (pt0) REVERT: ES 3 ILE cc_start: 0.9008 (mt) cc_final: 0.8804 (mm) REVERT: ES 4 MET cc_start: 0.8825 (OUTLIER) cc_final: 0.7733 (mtt) REVERT: ES 8 LYS cc_start: 0.9020 (pttt) cc_final: 0.8703 (pttm) REVERT: ET 70 ARG cc_start: 0.6623 (OUTLIER) cc_final: 0.6180 (ptt90) REVERT: ET 75 LEU cc_start: 0.8759 (mt) cc_final: 0.8484 (tt) REVERT: EV 62 ARG cc_start: 0.7673 (mtt90) cc_final: 0.7289 (mmp-170) REVERT: EW 4 MET cc_start: 0.8832 (OUTLIER) cc_final: 0.8317 (mmt) REVERT: EW 60 GLU cc_start: 0.8293 (OUTLIER) cc_final: 0.8068 (mm-30) REVERT: EW 65 LYS cc_start: 0.7829 (OUTLIER) cc_final: 0.7580 (mptp) REVERT: EX 73 ASP cc_start: 0.7636 (OUTLIER) cc_final: 0.7414 (m-30) REVERT: EY 66 ASP cc_start: 0.7959 (OUTLIER) cc_final: 0.7518 (m-30) REVERT: EY 94 LYS cc_start: 0.8048 (OUTLIER) cc_final: 0.7578 (mttp) REVERT: EZ 22 GLU cc_start: 0.8475 (OUTLIER) cc_final: 0.7762 (tm-30) REVERT: E0 4 MET cc_start: 0.8878 (OUTLIER) cc_final: 0.8542 (mtp) REVERT: E0 79 GLN cc_start: 0.7496 (mp10) cc_final: 0.7163 (mm110) REVERT: E0 81 ASN cc_start: 0.7664 (OUTLIER) cc_final: 0.7443 (p0) REVERT: E1 53 GLU cc_start: 0.7885 (OUTLIER) cc_final: 0.7676 (pp20) REVERT: E1 83 ARG cc_start: 0.8195 (OUTLIER) cc_final: 0.7843 (ttt-90) REVERT: E2 66 ASP cc_start: 0.7908 (OUTLIER) cc_final: 0.7581 (m-30) REVERT: E4 3 ILE cc_start: 0.8982 (mt) cc_final: 0.8749 (mm) REVERT: E4 4 MET cc_start: 0.8810 (OUTLIER) cc_final: 0.8520 (mtp) REVERT: E5 70 ARG cc_start: 0.6674 (OUTLIER) cc_final: 0.6219 (ptt90) REVERT: E7 62 ARG cc_start: 0.7686 (mtt90) cc_final: 0.7288 (mmp-170) outliers start: 870 outliers final: 438 residues processed: 4402 average time/residue: 2.3525 time to fit residues: 14023.4062 Evaluate side-chains 4692 residues out of total 15300 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 703 poor density : 3989 time to evaluate : 14.637 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 MET Chi-restraints excluded: chain A residue 28 TRP Chi-restraints excluded: chain A residue 44 CYS Chi-restraints excluded: chain C residue 53 GLU Chi-restraints excluded: chain C residue 69 GLU Chi-restraints excluded: chain C residue 73 ASP Chi-restraints excluded: chain D residue 48 VAL Chi-restraints excluded: chain D residue 58 ASN Chi-restraints excluded: chain D residue 66 ASP Chi-restraints excluded: chain D residue 94 LYS Chi-restraints excluded: chain E residue 34 ARG Chi-restraints excluded: chain E residue 86 SER Chi-restraints excluded: chain B residue 4 MET Chi-restraints excluded: chain B residue 44 CYS Chi-restraints excluded: chain B residue 65 LYS Chi-restraints excluded: chain F residue 70 ARG Chi-restraints excluded: chain F residue 94 LYS Chi-restraints excluded: chain G residue 36 VAL Chi-restraints excluded: chain G residue 58 ASN Chi-restraints excluded: chain G residue 84 VAL Chi-restraints excluded: chain H residue 47 THR Chi-restraints excluded: chain H residue 86 SER Chi-restraints excluded: chain I residue 4 MET Chi-restraints excluded: chain I residue 28 TRP Chi-restraints excluded: chain I residue 30 LYS Chi-restraints excluded: chain I residue 44 CYS Chi-restraints excluded: chain I residue 81 ASN Chi-restraints excluded: chain J residue 12 ILE Chi-restraints excluded: chain J residue 53 GLU Chi-restraints excluded: chain J residue 73 ASP Chi-restraints excluded: chain K residue 48 VAL Chi-restraints excluded: chain K residue 58 ASN Chi-restraints excluded: chain K residue 66 ASP Chi-restraints excluded: chain K residue 94 LYS Chi-restraints excluded: chain L residue 34 ARG Chi-restraints excluded: chain L residue 70 ARG Chi-restraints excluded: chain L residue 86 SER Chi-restraints excluded: chain M residue 44 CYS Chi-restraints excluded: chain N residue 48 VAL Chi-restraints excluded: chain N residue 53 GLU Chi-restraints excluded: chain O residue 32 GLU Chi-restraints excluded: chain O residue 48 VAL Chi-restraints excluded: chain O residue 66 ASP Chi-restraints excluded: chain O residue 94 LYS Chi-restraints excluded: chain P residue 47 THR Chi-restraints excluded: chain P residue 86 SER Chi-restraints excluded: chain Q residue 4 MET Chi-restraints excluded: chain Q residue 28 TRP Chi-restraints excluded: chain Q residue 30 LYS Chi-restraints excluded: chain Q residue 44 CYS Chi-restraints excluded: chain Q residue 60 GLU Chi-restraints excluded: chain R residue 69 GLU Chi-restraints excluded: chain S residue 36 VAL Chi-restraints excluded: chain S residue 62 ARG Chi-restraints excluded: chain T residue 75 LEU Chi-restraints excluded: chain T residue 86 SER Chi-restraints excluded: chain U residue 4 MET Chi-restraints excluded: chain U residue 30 LYS Chi-restraints excluded: chain U residue 44 CYS Chi-restraints excluded: chain W residue 11 MET Chi-restraints excluded: chain W residue 36 VAL Chi-restraints excluded: chain W residue 58 ASN Chi-restraints excluded: chain W residue 69 GLU Chi-restraints excluded: chain X residue 75 LEU Chi-restraints excluded: chain X residue 86 SER Chi-restraints excluded: chain Y residue 4 MET Chi-restraints excluded: chain Y residue 28 TRP Chi-restraints excluded: chain Y residue 30 LYS Chi-restraints excluded: chain Y residue 44 CYS Chi-restraints excluded: chain Z residue 53 GLU Chi-restraints excluded: chain Z residue 69 GLU Chi-restraints excluded: chain 0 residue 32 GLU Chi-restraints excluded: chain 0 residue 36 VAL Chi-restraints excluded: chain 0 residue 48 VAL Chi-restraints excluded: chain 1 residue 34 ARG Chi-restraints excluded: chain 1 residue 75 LEU Chi-restraints excluded: chain 1 residue 86 SER Chi-restraints excluded: chain 2 residue 4 MET Chi-restraints excluded: chain 2 residue 28 TRP Chi-restraints excluded: chain 2 residue 44 CYS Chi-restraints excluded: chain 2 residue 60 GLU Chi-restraints excluded: chain 3 residue 53 GLU Chi-restraints excluded: chain 3 residue 94 LYS Chi-restraints excluded: chain 4 residue 7 ILE Chi-restraints excluded: chain 4 residue 48 VAL Chi-restraints excluded: chain 4 residue 94 LYS Chi-restraints excluded: chain 5 residue 22 GLU Chi-restraints excluded: chain 5 residue 34 ARG Chi-restraints excluded: chain 5 residue 86 SER Chi-restraints excluded: chain 6 residue 4 MET Chi-restraints excluded: chain 6 residue 28 TRP Chi-restraints excluded: chain 6 residue 44 CYS Chi-restraints excluded: chain 7 residue 48 VAL Chi-restraints excluded: chain 7 residue 53 GLU Chi-restraints excluded: chain 7 residue 83 ARG Chi-restraints excluded: chain 8 residue 7 ILE Chi-restraints excluded: chain 8 residue 48 VAL Chi-restraints excluded: chain 8 residue 53 GLU Chi-restraints excluded: chain 8 residue 94 LYS Chi-restraints excluded: chain 9 residue 34 ARG Chi-restraints excluded: chain 9 residue 58 ASN Chi-restraints excluded: chain 9 residue 75 LEU Chi-restraints excluded: chain 9 residue 86 SER Chi-restraints excluded: chain a residue 4 MET Chi-restraints excluded: chain a residue 28 TRP Chi-restraints excluded: chain a residue 44 CYS Chi-restraints excluded: chain b residue 48 VAL Chi-restraints excluded: chain b residue 53 GLU Chi-restraints excluded: chain b residue 69 GLU Chi-restraints excluded: chain c residue 7 ILE Chi-restraints excluded: chain c residue 48 VAL Chi-restraints excluded: chain d residue 75 LEU Chi-restraints excluded: chain d residue 86 SER Chi-restraints excluded: chain e residue 4 MET Chi-restraints excluded: chain e residue 28 TRP Chi-restraints excluded: chain e residue 44 CYS Chi-restraints excluded: chain f residue 53 GLU Chi-restraints excluded: chain f residue 83 ARG Chi-restraints excluded: chain g residue 48 VAL Chi-restraints excluded: chain g residue 58 ASN Chi-restraints excluded: chain g residue 66 ASP Chi-restraints excluded: chain h residue 34 ARG Chi-restraints excluded: chain h residue 86 SER Chi-restraints excluded: chain i residue 4 MET Chi-restraints excluded: chain i residue 30 LYS Chi-restraints excluded: chain i residue 44 CYS Chi-restraints excluded: chain i residue 60 GLU Chi-restraints excluded: chain j residue 48 VAL Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 83 ARG Chi-restraints excluded: chain j residue 94 LYS Chi-restraints excluded: chain k residue 36 VAL Chi-restraints excluded: chain k residue 48 VAL Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain l residue 86 SER Chi-restraints excluded: chain m residue 4 MET Chi-restraints excluded: chain m residue 28 TRP Chi-restraints excluded: chain m residue 44 CYS Chi-restraints excluded: chain n residue 39 GLN Chi-restraints excluded: chain n residue 69 GLU Chi-restraints excluded: chain n residue 70 ARG Chi-restraints excluded: chain o residue 36 VAL Chi-restraints excluded: chain o residue 58 ASN Chi-restraints excluded: chain p residue 47 THR Chi-restraints excluded: chain p residue 86 SER Chi-restraints excluded: chain q residue 4 MET Chi-restraints excluded: chain q residue 30 LYS Chi-restraints excluded: chain q residue 44 CYS Chi-restraints excluded: chain q residue 60 GLU Chi-restraints excluded: chain r residue 66 ASP Chi-restraints excluded: chain s residue 48 VAL Chi-restraints excluded: chain s residue 58 ASN Chi-restraints excluded: chain t residue 34 ARG Chi-restraints excluded: chain t residue 75 LEU Chi-restraints excluded: chain t residue 86 SER Chi-restraints excluded: chain u residue 4 MET Chi-restraints excluded: chain u residue 28 TRP Chi-restraints excluded: chain u residue 30 LYS Chi-restraints excluded: chain u residue 44 CYS Chi-restraints excluded: chain u residue 51 LEU Chi-restraints excluded: chain u residue 60 GLU Chi-restraints excluded: chain u residue 65 LYS Chi-restraints excluded: chain w residue 32 GLU Chi-restraints excluded: chain w residue 36 VAL Chi-restraints excluded: chain x residue 34 ARG Chi-restraints excluded: chain x residue 75 LEU Chi-restraints excluded: chain x residue 86 SER Chi-restraints excluded: chain y residue 4 MET Chi-restraints excluded: chain y residue 28 TRP Chi-restraints excluded: chain y residue 30 LYS Chi-restraints excluded: chain y residue 44 CYS Chi-restraints excluded: chain z residue 69 GLU Chi-restraints excluded: chain AA residue 32 GLU Chi-restraints excluded: chain AA residue 36 VAL Chi-restraints excluded: chain AA residue 58 ASN Chi-restraints excluded: chain AB residue 34 ARG Chi-restraints excluded: chain AB residue 75 LEU Chi-restraints excluded: chain AB residue 86 SER Chi-restraints excluded: chain AC residue 4 MET Chi-restraints excluded: chain AC residue 44 CYS Chi-restraints excluded: chain AD residue 53 GLU Chi-restraints excluded: chain AD residue 70 ARG Chi-restraints excluded: chain AE residue 36 VAL Chi-restraints excluded: chain AF residue 47 THR Chi-restraints excluded: chain AF residue 86 SER Chi-restraints excluded: chain AG residue 4 MET Chi-restraints excluded: chain AG residue 30 LYS Chi-restraints excluded: chain AG residue 44 CYS Chi-restraints excluded: chain AH residue 53 GLU Chi-restraints excluded: chain AH residue 73 ASP Chi-restraints excluded: chain AH residue 83 ARG Chi-restraints excluded: chain AI residue 48 VAL Chi-restraints excluded: chain AI residue 58 ASN Chi-restraints excluded: chain AI residue 66 ASP Chi-restraints excluded: chain AJ residue 34 ARG Chi-restraints excluded: chain AJ residue 86 SER Chi-restraints excluded: chain AK residue 4 MET Chi-restraints excluded: chain AK residue 44 CYS Chi-restraints excluded: chain AL residue 48 VAL Chi-restraints excluded: chain AL residue 53 GLU Chi-restraints excluded: chain AL residue 66 ASP Chi-restraints excluded: chain AL residue 75 LEU Chi-restraints excluded: chain AM residue 36 VAL Chi-restraints excluded: chain AM residue 48 VAL Chi-restraints excluded: chain AM residue 66 ASP Chi-restraints excluded: chain AN residue 47 THR Chi-restraints excluded: chain AN residue 86 SER Chi-restraints excluded: chain AO residue 4 MET Chi-restraints excluded: chain AO residue 28 TRP Chi-restraints excluded: chain AO residue 44 CYS Chi-restraints excluded: chain AO residue 60 GLU Chi-restraints excluded: chain AO residue 65 LYS Chi-restraints excluded: chain AO residue 81 ASN Chi-restraints excluded: chain AP residue 53 GLU Chi-restraints excluded: chain AP residue 66 ASP Chi-restraints excluded: chain AP residue 69 GLU Chi-restraints excluded: chain AQ residue 48 VAL Chi-restraints excluded: chain AQ residue 58 ASN Chi-restraints excluded: chain AQ residue 66 ASP Chi-restraints excluded: chain AR residue 34 ARG Chi-restraints excluded: chain AS residue 4 MET Chi-restraints excluded: chain AS residue 44 CYS Chi-restraints excluded: chain AS residue 60 GLU Chi-restraints excluded: chain AS residue 65 LYS Chi-restraints excluded: chain AT residue 48 VAL Chi-restraints excluded: chain AT residue 53 GLU Chi-restraints excluded: chain AT residue 66 ASP Chi-restraints excluded: chain AT residue 83 ARG Chi-restraints excluded: chain AT residue 94 LYS Chi-restraints excluded: chain AU residue 12 ILE Chi-restraints excluded: chain AU residue 32 GLU Chi-restraints excluded: chain AU residue 36 VAL Chi-restraints excluded: chain AU residue 48 VAL Chi-restraints excluded: chain AU residue 62 ARG Chi-restraints excluded: chain AU residue 66 ASP Chi-restraints excluded: chain AV residue 47 THR Chi-restraints excluded: chain AV residue 86 SER Chi-restraints excluded: chain AW residue 4 MET Chi-restraints excluded: chain AW residue 44 CYS Chi-restraints excluded: chain AX residue 53 GLU Chi-restraints excluded: chain AX residue 70 ARG Chi-restraints excluded: chain AY residue 58 ASN Chi-restraints excluded: chain AY residue 66 ASP Chi-restraints excluded: chain AY residue 94 LYS Chi-restraints excluded: chain AZ residue 47 THR Chi-restraints excluded: chain AZ residue 86 SER Chi-restraints excluded: chain A0 residue 2 LYS Chi-restraints excluded: chain A0 residue 4 MET Chi-restraints excluded: chain A0 residue 28 TRP Chi-restraints excluded: chain A0 residue 44 CYS Chi-restraints excluded: chain A1 residue 48 VAL Chi-restraints excluded: chain A1 residue 53 GLU Chi-restraints excluded: chain A2 residue 7 ILE Chi-restraints excluded: chain A2 residue 48 VAL Chi-restraints excluded: chain A2 residue 94 LYS Chi-restraints excluded: chain A3 residue 11 MET Chi-restraints excluded: chain A3 residue 86 SER Chi-restraints excluded: chain A4 residue 2 LYS Chi-restraints excluded: chain A4 residue 4 MET Chi-restraints excluded: chain A4 residue 28 TRP Chi-restraints excluded: chain A4 residue 44 CYS Chi-restraints excluded: chain A4 residue 60 GLU Chi-restraints excluded: chain A4 residue 65 LYS Chi-restraints excluded: chain A5 residue 53 GLU Chi-restraints excluded: chain A5 residue 69 GLU Chi-restraints excluded: chain A6 residue 7 ILE Chi-restraints excluded: chain A6 residue 48 VAL Chi-restraints excluded: chain A7 residue 34 ARG Chi-restraints excluded: chain A7 residue 86 SER Chi-restraints excluded: chain A8 residue 28 TRP Chi-restraints excluded: chain A8 residue 35 ARG Chi-restraints excluded: chain A8 residue 44 CYS Chi-restraints excluded: chain A8 residue 60 GLU Chi-restraints excluded: chain A8 residue 65 LYS Chi-restraints excluded: chain A9 residue 48 VAL Chi-restraints excluded: chain A9 residue 53 GLU Chi-restraints excluded: chain A9 residue 69 GLU Chi-restraints excluded: chain A9 residue 94 LYS Chi-restraints excluded: chain BA residue 7 ILE Chi-restraints excluded: chain BA residue 48 VAL Chi-restraints excluded: chain BA residue 94 LYS Chi-restraints excluded: chain BB residue 86 SER Chi-restraints excluded: chain BC residue 4 MET Chi-restraints excluded: chain BC residue 30 LYS Chi-restraints excluded: chain BC residue 44 CYS Chi-restraints excluded: chain BC residue 60 GLU Chi-restraints excluded: chain BD residue 48 VAL Chi-restraints excluded: chain BD residue 53 GLU Chi-restraints excluded: chain BD residue 66 ASP Chi-restraints excluded: chain BE residue 36 VAL Chi-restraints excluded: chain BE residue 48 VAL Chi-restraints excluded: chain BE residue 66 ASP Chi-restraints excluded: chain BF residue 47 THR Chi-restraints excluded: chain BF residue 86 SER Chi-restraints excluded: chain BG residue 4 MET Chi-restraints excluded: chain BG residue 30 LYS Chi-restraints excluded: chain BG residue 44 CYS Chi-restraints excluded: chain BG residue 60 GLU Chi-restraints excluded: chain BH residue 39 GLN Chi-restraints excluded: chain BH residue 53 GLU Chi-restraints excluded: chain BI residue 36 VAL Chi-restraints excluded: chain BJ residue 47 THR Chi-restraints excluded: chain BJ residue 86 SER Chi-restraints excluded: chain BK residue 28 TRP Chi-restraints excluded: chain BK residue 30 LYS Chi-restraints excluded: chain BK residue 44 CYS Chi-restraints excluded: chain BK residue 60 GLU Chi-restraints excluded: chain BL residue 53 GLU Chi-restraints excluded: chain BL residue 73 ASP Chi-restraints excluded: chain BM residue 48 VAL Chi-restraints excluded: chain BM residue 58 ASN Chi-restraints excluded: chain BM residue 66 ASP Chi-restraints excluded: chain BM residue 94 LYS Chi-restraints excluded: chain BN residue 7 ILE Chi-restraints excluded: chain BN residue 34 ARG Chi-restraints excluded: chain BN residue 86 SER Chi-restraints excluded: chain BO residue 4 MET Chi-restraints excluded: chain BO residue 44 CYS Chi-restraints excluded: chain BO residue 60 GLU Chi-restraints excluded: chain BO residue 65 LYS Chi-restraints excluded: chain BO residue 81 ASN Chi-restraints excluded: chain BP residue 12 ILE Chi-restraints excluded: chain BP residue 48 VAL Chi-restraints excluded: chain BP residue 53 GLU Chi-restraints excluded: chain BP residue 66 ASP Chi-restraints excluded: chain BQ residue 36 VAL Chi-restraints excluded: chain BQ residue 48 VAL Chi-restraints excluded: chain BQ residue 66 ASP Chi-restraints excluded: chain BR residue 34 ARG Chi-restraints excluded: chain BR residue 47 THR Chi-restraints excluded: chain BR residue 86 SER Chi-restraints excluded: chain BS residue 10 LEU Chi-restraints excluded: chain BS residue 44 CYS Chi-restraints excluded: chain BT residue 53 GLU Chi-restraints excluded: chain BT residue 70 ARG Chi-restraints excluded: chain BU residue 36 VAL Chi-restraints excluded: chain BU residue 58 ASN Chi-restraints excluded: chain BU residue 84 VAL Chi-restraints excluded: chain BV residue 47 THR Chi-restraints excluded: chain BV residue 86 SER Chi-restraints excluded: chain BW residue 28 TRP Chi-restraints excluded: chain BW residue 30 LYS Chi-restraints excluded: chain BW residue 44 CYS Chi-restraints excluded: chain BW residue 60 GLU Chi-restraints excluded: chain BW residue 65 LYS Chi-restraints excluded: chain BX residue 53 GLU Chi-restraints excluded: chain BX residue 69 GLU Chi-restraints excluded: chain BX residue 70 ARG Chi-restraints excluded: chain BX residue 73 ASP Chi-restraints excluded: chain BY residue 48 VAL Chi-restraints excluded: chain BY residue 58 ASN Chi-restraints excluded: chain BY residue 66 ASP Chi-restraints excluded: chain BY residue 94 LYS Chi-restraints excluded: chain BZ residue 34 ARG Chi-restraints excluded: chain BZ residue 86 SER Chi-restraints excluded: chain B0 residue 4 MET Chi-restraints excluded: chain B0 residue 44 CYS Chi-restraints excluded: chain B0 residue 65 LYS Chi-restraints excluded: chain B1 residue 53 GLU Chi-restraints excluded: chain B1 residue 69 GLU Chi-restraints excluded: chain B1 residue 70 ARG Chi-restraints excluded: chain B2 residue 12 ILE Chi-restraints excluded: chain B2 residue 36 VAL Chi-restraints excluded: chain B2 residue 58 ASN Chi-restraints excluded: chain B2 residue 84 VAL Chi-restraints excluded: chain B2 residue 94 LYS Chi-restraints excluded: chain B3 residue 34 ARG Chi-restraints excluded: chain B3 residue 47 THR Chi-restraints excluded: chain B3 residue 86 SER Chi-restraints excluded: chain B4 residue 4 MET Chi-restraints excluded: chain B4 residue 28 TRP Chi-restraints excluded: chain B4 residue 30 LYS Chi-restraints excluded: chain B4 residue 44 CYS Chi-restraints excluded: chain B4 residue 60 GLU Chi-restraints excluded: chain B4 residue 65 LYS Chi-restraints excluded: chain B4 residue 81 ASN Chi-restraints excluded: chain B5 residue 53 GLU Chi-restraints excluded: chain B5 residue 69 GLU Chi-restraints excluded: chain B5 residue 73 ASP Chi-restraints excluded: chain B5 residue 83 ARG Chi-restraints excluded: chain B6 residue 58 ASN Chi-restraints excluded: chain B6 residue 66 ASP Chi-restraints excluded: chain B7 residue 7 ILE Chi-restraints excluded: chain B7 residue 34 ARG Chi-restraints excluded: chain B7 residue 86 SER Chi-restraints excluded: chain B8 residue 4 MET Chi-restraints excluded: chain B8 residue 28 TRP Chi-restraints excluded: chain B8 residue 44 CYS Chi-restraints excluded: chain B8 residue 60 GLU Chi-restraints excluded: chain B9 residue 48 VAL Chi-restraints excluded: chain B9 residue 53 GLU Chi-restraints excluded: chain B9 residue 66 ASP Chi-restraints excluded: chain B9 residue 83 ARG Chi-restraints excluded: chain B9 residue 94 LYS Chi-restraints excluded: chain CA residue 36 VAL Chi-restraints excluded: chain CA residue 48 VAL Chi-restraints excluded: chain CA residue 62 ARG Chi-restraints excluded: chain CA residue 66 ASP Chi-restraints excluded: chain CB residue 47 THR Chi-restraints excluded: chain CC residue 4 MET Chi-restraints excluded: chain CC residue 30 LYS Chi-restraints excluded: chain CC residue 44 CYS Chi-restraints excluded: chain CD residue 53 GLU Chi-restraints excluded: chain CD residue 69 GLU Chi-restraints excluded: chain CE residue 12 ILE Chi-restraints excluded: chain CE residue 36 VAL Chi-restraints excluded: chain CE residue 48 VAL Chi-restraints excluded: chain CE residue 58 ASN Chi-restraints excluded: chain CF residue 34 ARG Chi-restraints excluded: chain CF residue 75 LEU Chi-restraints excluded: chain CF residue 86 SER Chi-restraints excluded: chain CG residue 28 TRP Chi-restraints excluded: chain CG residue 30 LYS Chi-restraints excluded: chain CG residue 44 CYS Chi-restraints excluded: chain CH residue 53 GLU Chi-restraints excluded: chain CH residue 69 GLU Chi-restraints excluded: chain CI residue 36 VAL Chi-restraints excluded: chain CI residue 58 ASN Chi-restraints excluded: chain CJ residue 34 ARG Chi-restraints excluded: chain CJ residue 75 LEU Chi-restraints excluded: chain CJ residue 86 SER Chi-restraints excluded: chain CK residue 28 TRP Chi-restraints excluded: chain CK residue 30 LYS Chi-restraints excluded: chain CK residue 44 CYS Chi-restraints excluded: chain CM residue 32 GLU Chi-restraints excluded: chain CM residue 36 VAL Chi-restraints excluded: chain CM residue 48 VAL Chi-restraints excluded: chain CM residue 58 ASN Chi-restraints excluded: chain CM residue 75 LEU Chi-restraints excluded: chain CN residue 34 ARG Chi-restraints excluded: chain CN residue 75 LEU Chi-restraints excluded: chain CO residue 2 LYS Chi-restraints excluded: chain CO residue 4 MET Chi-restraints excluded: chain CO residue 28 TRP Chi-restraints excluded: chain CO residue 44 CYS Chi-restraints excluded: chain CP residue 48 VAL Chi-restraints excluded: chain CP residue 53 GLU Chi-restraints excluded: chain CP residue 69 GLU Chi-restraints excluded: chain CQ residue 7 ILE Chi-restraints excluded: chain CQ residue 48 VAL Chi-restraints excluded: chain CR residue 34 ARG Chi-restraints excluded: chain CR residue 70 ARG Chi-restraints excluded: chain CR residue 86 SER Chi-restraints excluded: chain CS residue 4 MET Chi-restraints excluded: chain CS residue 19 MET Chi-restraints excluded: chain CS residue 28 TRP Chi-restraints excluded: chain CS residue 44 CYS Chi-restraints excluded: chain CS residue 60 GLU Chi-restraints excluded: chain CS residue 65 LYS Chi-restraints excluded: chain CT residue 53 GLU Chi-restraints excluded: chain CT residue 69 GLU Chi-restraints excluded: chain CU residue 7 ILE Chi-restraints excluded: chain CU residue 11 MET Chi-restraints excluded: chain CU residue 48 VAL Chi-restraints excluded: chain CU residue 62 ARG Chi-restraints excluded: chain CU residue 94 LYS Chi-restraints excluded: chain CV residue 84 VAL Chi-restraints excluded: chain CW residue 2 LYS Chi-restraints excluded: chain CW residue 4 MET Chi-restraints excluded: chain CW residue 28 TRP Chi-restraints excluded: chain CW residue 30 LYS Chi-restraints excluded: chain CW residue 44 CYS Chi-restraints excluded: chain CX residue 48 VAL Chi-restraints excluded: chain CX residue 53 GLU Chi-restraints excluded: chain CX residue 69 GLU Chi-restraints excluded: chain CX residue 94 LYS Chi-restraints excluded: chain CY residue 7 ILE Chi-restraints excluded: chain CY residue 48 VAL Chi-restraints excluded: chain CZ residue 70 ARG Chi-restraints excluded: chain CZ residue 86 SER Chi-restraints excluded: chain C0 residue 4 MET Chi-restraints excluded: chain C0 residue 28 TRP Chi-restraints excluded: chain C0 residue 30 LYS Chi-restraints excluded: chain C0 residue 44 CYS Chi-restraints excluded: chain C0 residue 60 GLU Chi-restraints excluded: chain C1 residue 53 GLU Chi-restraints excluded: chain C1 residue 69 GLU Chi-restraints excluded: chain C2 residue 48 VAL Chi-restraints excluded: chain C2 residue 58 ASN Chi-restraints excluded: chain C2 residue 66 ASP Chi-restraints excluded: chain C2 residue 94 LYS Chi-restraints excluded: chain C3 residue 34 ARG Chi-restraints excluded: chain C3 residue 86 SER Chi-restraints excluded: chain C4 residue 4 MET Chi-restraints excluded: chain C4 residue 44 CYS Chi-restraints excluded: chain C5 residue 48 VAL Chi-restraints excluded: chain C5 residue 53 GLU Chi-restraints excluded: chain C5 residue 66 ASP Chi-restraints excluded: chain C6 residue 48 VAL Chi-restraints excluded: chain C6 residue 66 ASP Chi-restraints excluded: chain C7 residue 47 THR Chi-restraints excluded: chain C7 residue 86 SER Chi-restraints excluded: chain C8 residue 4 MET Chi-restraints excluded: chain C8 residue 44 CYS Chi-restraints excluded: chain C9 residue 69 GLU Chi-restraints excluded: chain C9 residue 70 ARG Chi-restraints excluded: chain DA residue 58 ASN Chi-restraints excluded: chain DA residue 94 LYS Chi-restraints excluded: chain DB residue 47 THR Chi-restraints excluded: chain DB residue 86 SER Chi-restraints excluded: chain DC residue 4 MET Chi-restraints excluded: chain DC residue 28 TRP Chi-restraints excluded: chain DC residue 30 LYS Chi-restraints excluded: chain DC residue 44 CYS Chi-restraints excluded: chain DD residue 53 GLU Chi-restraints excluded: chain DD residue 69 GLU Chi-restraints excluded: chain DE residue 32 GLU Chi-restraints excluded: chain DE residue 36 VAL Chi-restraints excluded: chain DE residue 48 VAL Chi-restraints excluded: chain DF residue 34 ARG Chi-restraints excluded: chain DF residue 75 LEU Chi-restraints excluded: chain DF residue 86 SER Chi-restraints excluded: chain DG residue 4 MET Chi-restraints excluded: chain DG residue 28 TRP Chi-restraints excluded: chain DG residue 30 LYS Chi-restraints excluded: chain DG residue 44 CYS Chi-restraints excluded: chain DH residue 70 ARG Chi-restraints excluded: chain DI residue 12 ILE Chi-restraints excluded: chain DI residue 32 GLU Chi-restraints excluded: chain DI residue 36 VAL Chi-restraints excluded: chain DI residue 48 VAL Chi-restraints excluded: chain DI residue 58 ASN Chi-restraints excluded: chain DJ residue 34 ARG Chi-restraints excluded: chain DJ residue 75 LEU Chi-restraints excluded: chain DJ residue 84 VAL Chi-restraints excluded: chain DK residue 28 TRP Chi-restraints excluded: chain DK residue 30 LYS Chi-restraints excluded: chain DK residue 44 CYS Chi-restraints excluded: chain DL residue 69 GLU Chi-restraints excluded: chain DM residue 11 MET Chi-restraints excluded: chain DM residue 36 VAL Chi-restraints excluded: chain DM residue 58 ASN Chi-restraints excluded: chain DM residue 62 ARG Chi-restraints excluded: chain DN residue 34 ARG Chi-restraints excluded: chain DN residue 75 LEU Chi-restraints excluded: chain DN residue 86 SER Chi-restraints excluded: chain DO residue 4 MET Chi-restraints excluded: chain DO residue 44 CYS Chi-restraints excluded: chain DP residue 53 GLU Chi-restraints excluded: chain DP residue 70 ARG Chi-restraints excluded: chain DQ residue 36 VAL Chi-restraints excluded: chain DQ residue 58 ASN Chi-restraints excluded: chain DR residue 47 THR Chi-restraints excluded: chain DR residue 86 SER Chi-restraints excluded: chain DS residue 4 MET Chi-restraints excluded: chain DS residue 28 TRP Chi-restraints excluded: chain DS residue 44 CYS Chi-restraints excluded: chain DS residue 60 GLU Chi-restraints excluded: chain DT residue 53 GLU Chi-restraints excluded: chain DT residue 66 ASP Chi-restraints excluded: chain DT residue 73 ASP Chi-restraints excluded: chain DT residue 83 ARG Chi-restraints excluded: chain DU residue 48 VAL Chi-restraints excluded: chain DU residue 58 ASN Chi-restraints excluded: chain DU residue 66 ASP Chi-restraints excluded: chain DV residue 7 ILE Chi-restraints excluded: chain DV residue 34 ARG Chi-restraints excluded: chain DW residue 4 MET Chi-restraints excluded: chain DW residue 44 CYS Chi-restraints excluded: chain DW residue 60 GLU Chi-restraints excluded: chain DW residue 65 LYS Chi-restraints excluded: chain DX residue 48 VAL Chi-restraints excluded: chain DX residue 53 GLU Chi-restraints excluded: chain DX residue 66 ASP Chi-restraints excluded: chain DX residue 83 ARG Chi-restraints excluded: chain DX residue 94 LYS Chi-restraints excluded: chain DY residue 36 VAL Chi-restraints excluded: chain DY residue 48 VAL Chi-restraints excluded: chain DY residue 66 ASP Chi-restraints excluded: chain DZ residue 47 THR Chi-restraints excluded: chain DZ residue 86 SER Chi-restraints excluded: chain D0 residue 4 MET Chi-restraints excluded: chain D0 residue 28 TRP Chi-restraints excluded: chain D0 residue 30 LYS Chi-restraints excluded: chain D0 residue 44 CYS Chi-restraints excluded: chain D0 residue 60 GLU Chi-restraints excluded: chain D0 residue 81 ASN Chi-restraints excluded: chain D1 residue 53 GLU Chi-restraints excluded: chain D1 residue 69 GLU Chi-restraints excluded: chain D1 residue 73 ASP Chi-restraints excluded: chain D1 residue 83 ARG Chi-restraints excluded: chain D2 residue 48 VAL Chi-restraints excluded: chain D2 residue 58 ASN Chi-restraints excluded: chain D2 residue 66 ASP Chi-restraints excluded: chain D2 residue 94 LYS Chi-restraints excluded: chain D3 residue 34 ARG Chi-restraints excluded: chain D3 residue 86 SER Chi-restraints excluded: chain D4 residue 44 CYS Chi-restraints excluded: chain D4 residue 60 GLU Chi-restraints excluded: chain D4 residue 65 LYS Chi-restraints excluded: chain D5 residue 48 VAL Chi-restraints excluded: chain D5 residue 53 GLU Chi-restraints excluded: chain D5 residue 66 ASP Chi-restraints excluded: chain D6 residue 36 VAL Chi-restraints excluded: chain D6 residue 66 ASP Chi-restraints excluded: chain D7 residue 47 THR Chi-restraints excluded: chain D7 residue 86 SER Chi-restraints excluded: chain D8 residue 4 MET Chi-restraints excluded: chain D8 residue 44 CYS Chi-restraints excluded: chain D9 residue 53 GLU Chi-restraints excluded: chain D9 residue 69 GLU Chi-restraints excluded: chain D9 residue 70 ARG Chi-restraints excluded: chain EA residue 36 VAL Chi-restraints excluded: chain EA residue 84 VAL Chi-restraints excluded: chain EA residue 94 LYS Chi-restraints excluded: chain EB residue 47 THR Chi-restraints excluded: chain EB residue 86 SER Chi-restraints excluded: chain EC residue 28 TRP Chi-restraints excluded: chain EC residue 44 CYS Chi-restraints excluded: chain EC residue 81 ASN Chi-restraints excluded: chain ED residue 48 VAL Chi-restraints excluded: chain ED residue 53 GLU Chi-restraints excluded: chain ED residue 94 LYS Chi-restraints excluded: chain EE residue 7 ILE Chi-restraints excluded: chain EE residue 48 VAL Chi-restraints excluded: chain EF residue 11 MET Chi-restraints excluded: chain EF residue 58 ASN Chi-restraints excluded: chain EF residue 84 VAL Chi-restraints excluded: chain EF residue 86 SER Chi-restraints excluded: chain EG residue 28 TRP Chi-restraints excluded: chain EG residue 44 CYS Chi-restraints excluded: chain EH residue 48 VAL Chi-restraints excluded: chain EH residue 53 GLU Chi-restraints excluded: chain EH residue 69 GLU Chi-restraints excluded: chain EH residue 94 LYS Chi-restraints excluded: chain EI residue 7 ILE Chi-restraints excluded: chain EI residue 48 VAL Chi-restraints excluded: chain EI residue 84 VAL Chi-restraints excluded: chain EI residue 94 LYS Chi-restraints excluded: chain EJ residue 7 ILE Chi-restraints excluded: chain EJ residue 86 SER Chi-restraints excluded: chain EJ residue 94 LYS Chi-restraints excluded: chain EK residue 28 TRP Chi-restraints excluded: chain EK residue 30 LYS Chi-restraints excluded: chain EK residue 44 CYS Chi-restraints excluded: chain EK residue 60 GLU Chi-restraints excluded: chain EK residue 65 LYS Chi-restraints excluded: chain EL residue 48 VAL Chi-restraints excluded: chain EL residue 53 GLU Chi-restraints excluded: chain EL residue 69 GLU Chi-restraints excluded: chain EL residue 94 LYS Chi-restraints excluded: chain EM residue 7 ILE Chi-restraints excluded: chain EM residue 48 VAL Chi-restraints excluded: chain EM residue 94 LYS Chi-restraints excluded: chain EO residue 4 MET Chi-restraints excluded: chain EO residue 30 LYS Chi-restraints excluded: chain EO residue 44 CYS Chi-restraints excluded: chain EO residue 60 GLU Chi-restraints excluded: chain EO residue 65 LYS Chi-restraints excluded: chain EP residue 48 VAL Chi-restraints excluded: chain EP residue 53 GLU Chi-restraints excluded: chain EP residue 66 ASP Chi-restraints excluded: chain EP residue 94 LYS Chi-restraints excluded: chain EQ residue 12 ILE Chi-restraints excluded: chain EQ residue 48 VAL Chi-restraints excluded: chain EQ residue 66 ASP Chi-restraints excluded: chain ER residue 34 ARG Chi-restraints excluded: chain ER residue 86 SER Chi-restraints excluded: chain ES residue 4 MET Chi-restraints excluded: chain ES residue 44 CYS Chi-restraints excluded: chain ET residue 53 GLU Chi-restraints excluded: chain ET residue 70 ARG Chi-restraints excluded: chain EU residue 36 VAL Chi-restraints excluded: chain EU residue 58 ASN Chi-restraints excluded: chain EV residue 47 THR Chi-restraints excluded: chain EW residue 4 MET Chi-restraints excluded: chain EW residue 28 TRP Chi-restraints excluded: chain EW residue 30 LYS Chi-restraints excluded: chain EW residue 44 CYS Chi-restraints excluded: chain EW residue 60 GLU Chi-restraints excluded: chain EW residue 65 LYS Chi-restraints excluded: chain EX residue 53 GLU Chi-restraints excluded: chain EX residue 73 ASP Chi-restraints excluded: chain EY residue 48 VAL Chi-restraints excluded: chain EY residue 58 ASN Chi-restraints excluded: chain EY residue 66 ASP Chi-restraints excluded: chain EY residue 94 LYS Chi-restraints excluded: chain EZ residue 22 GLU Chi-restraints excluded: chain EZ residue 34 ARG Chi-restraints excluded: chain EZ residue 86 SER Chi-restraints excluded: chain E0 residue 4 MET Chi-restraints excluded: chain E0 residue 44 CYS Chi-restraints excluded: chain E0 residue 51 LEU Chi-restraints excluded: chain E0 residue 81 ASN Chi-restraints excluded: chain E1 residue 53 GLU Chi-restraints excluded: chain E1 residue 66 ASP Chi-restraints excluded: chain E1 residue 83 ARG Chi-restraints excluded: chain E2 residue 12 ILE Chi-restraints excluded: chain E2 residue 36 VAL Chi-restraints excluded: chain E2 residue 48 VAL Chi-restraints excluded: chain E2 residue 66 ASP Chi-restraints excluded: chain E3 residue 47 THR Chi-restraints excluded: chain E3 residue 86 SER Chi-restraints excluded: chain E4 residue 4 MET Chi-restraints excluded: chain E4 residue 44 CYS Chi-restraints excluded: chain E5 residue 53 GLU Chi-restraints excluded: chain E5 residue 70 ARG Chi-restraints excluded: chain E6 residue 36 VAL Chi-restraints excluded: chain E6 residue 58 ASN Chi-restraints excluded: chain E7 residue 34 ARG Chi-restraints excluded: chain E7 residue 47 THR Chi-restraints excluded: chain E7 residue 86 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2100 random chunks: chunk 1841 optimal weight: 20.0000 chunk 1939 optimal weight: 9.9990 chunk 1769 optimal weight: 6.9990 chunk 1886 optimal weight: 10.0000 chunk 1938 optimal weight: 1.9990 chunk 1135 optimal weight: 7.9990 chunk 821 optimal weight: 0.1980 chunk 1481 optimal weight: 4.9990 chunk 578 optimal weight: 0.9990 chunk 1704 optimal weight: 5.9990 chunk 1783 optimal weight: 3.9990 overall best weight: 2.4388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 79 GLN B 79 GLN F 90 ASN I 79 GLN M 21 HIS M 79 GLN O 58 ASN Q 79 GLN S 58 ASN U 79 GLN W 58 ASN e 79 GLN i 21 HIS i 36 GLN n 90 ASN s 58 ASN u 79 GLN y 79 GLN z 90 ASN AA 58 ASN AC 79 GLN AD 90 ASN AG 79 GLN AK 21 HIS AK 36 GLN AM 58 ASN AO 79 GLN AS 21 HIS AS 36 GLN AU 58 ASN AX 90 ASN BC 36 GLN BG 79 GLN BH 90 ASN BK 79 GLN BO 21 HIS BO 36 GLN BQ 58 ASN BS 36 GLN BS 79 GLN BT 90 ASN BW 79 GLN B0 79 GLN B1 90 ASN B4 79 GLN B8 21 HIS B8 36 GLN CC 79 GLN CL 79 HIS CP 58 ASN ** CW 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CW 81 ASN C0 79 GLN C4 21 HIS C4 36 GLN C6 58 ASN C8 79 GLN C9 90 ASN DG 79 GLN DK 79 GLN DM 58 ASN DO 79 GLN DP 90 ASN DS 79 GLN DW 21 HIS DW 36 GLN D0 79 GLN D4 21 HIS D4 36 GLN D5 90 ASN D8 79 GLN D9 79 HIS ** EC 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** EG 21 HIS EG 81 ASN EI 58 ASN EO 21 HIS EO 36 GLN EQ 58 ASN ES 79 GLN ET 90 ASN EW 79 GLN E0 21 HIS E4 79 GLN Total number of N/Q/H flips: 82 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8628 moved from start: 0.2426 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 156540 Z= 0.226 Angle : 0.572 7.140 212400 Z= 0.303 Chirality : 0.043 0.149 25500 Planarity : 0.004 0.051 27960 Dihedral : 5.945 179.984 22860 Min Nonbonded Distance : 2.087 Molprobity Statistics. All-atom Clashscore : 9.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.85 % Favored : 99.15 % Rotamer: Outliers : 5.10 % Allowed : 22.89 % Favored : 72.01 % 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: 0.19 (0.06), residues: 20940 helix: 0.43 (0.06), residues: 7260 sheet: 1.27 (0.07), residues: 5040 loop : -0.78 (0.07), residues: 8640 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRPDG 28 HIS 0.006 0.001 HIS C 79 PHE 0.004 0.001 PHE r 40 TYR 0.010 0.001 TYR g 45 ARG 0.009 0.000 ARGDR 70 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 41880 Ramachandran restraints generated. 20940 Oldfield, 0 Emsley, 20940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 41880 Ramachandran restraints generated. 20940 Oldfield, 0 Emsley, 20940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4828 residues out of total 15300 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 780 poor density : 4048 time to evaluate : 11.065 Fit side-chains REVERT: A 4 MET cc_start: 0.8795 (OUTLIER) cc_final: 0.8274 (mmt) REVERT: C 53 GLU cc_start: 0.7809 (OUTLIER) cc_final: 0.7531 (pp20) REVERT: C 69 GLU cc_start: 0.6882 (OUTLIER) cc_final: 0.6680 (tm-30) REVERT: C 73 ASP cc_start: 0.7542 (OUTLIER) cc_final: 0.7299 (m-30) REVERT: D 66 ASP cc_start: 0.7905 (OUTLIER) cc_final: 0.7434 (m-30) REVERT: D 94 LYS cc_start: 0.8045 (OUTLIER) cc_final: 0.7579 (mttp) REVERT: B 4 MET cc_start: 0.8777 (OUTLIER) cc_final: 0.7751 (mtt) REVERT: B 65 LYS cc_start: 0.7820 (OUTLIER) cc_final: 0.7533 (mptp) REVERT: F 69 GLU cc_start: 0.6797 (tm-30) cc_final: 0.6412 (tm-30) REVERT: F 70 ARG cc_start: 0.6605 (OUTLIER) cc_final: 0.6124 (ptt90) REVERT: H 62 ARG cc_start: 0.7745 (mtt90) cc_final: 0.7339 (mmp-170) REVERT: I 81 ASN cc_start: 0.7528 (OUTLIER) cc_final: 0.7223 (p0) REVERT: J 53 GLU cc_start: 0.7856 (OUTLIER) cc_final: 0.7583 (pp20) REVERT: J 73 ASP cc_start: 0.7526 (OUTLIER) cc_final: 0.7292 (m-30) REVERT: K 66 ASP cc_start: 0.7911 (OUTLIER) cc_final: 0.7441 (m-30) REVERT: K 94 LYS cc_start: 0.8046 (OUTLIER) cc_final: 0.7594 (mttp) REVERT: N 53 GLU cc_start: 0.7867 (OUTLIER) cc_final: 0.7624 (pp20) REVERT: O 66 ASP cc_start: 0.7872 (OUTLIER) cc_final: 0.7574 (m-30) REVERT: O 94 LYS cc_start: 0.8037 (OUTLIER) cc_final: 0.7533 (mttp) REVERT: P 25 ASP cc_start: 0.8504 (t70) cc_final: 0.8279 (t70) REVERT: P 69 GLU cc_start: 0.7098 (pt0) cc_final: 0.6741 (pt0) REVERT: Q 4 MET cc_start: 0.8801 (OUTLIER) cc_final: 0.8574 (mtp) REVERT: Q 60 GLU cc_start: 0.8238 (OUTLIER) cc_final: 0.7999 (mt-10) REVERT: R 53 GLU cc_start: 0.7856 (OUTLIER) cc_final: 0.7602 (pp20) REVERT: R 69 GLU cc_start: 0.6883 (OUTLIER) cc_final: 0.6612 (tm-30) REVERT: S 62 ARG cc_start: 0.7543 (OUTLIER) cc_final: 0.6966 (mmp-170) REVERT: U 4 MET cc_start: 0.8827 (OUTLIER) cc_final: 0.8622 (mtp) REVERT: V 62 ARG cc_start: 0.8786 (mtp-110) cc_final: 0.8405 (mtp-110) REVERT: W 69 GLU cc_start: 0.6701 (OUTLIER) cc_final: 0.6400 (tm-30) REVERT: Y 4 MET cc_start: 0.8826 (OUTLIER) cc_final: 0.8597 (mtp) REVERT: Y 79 GLN cc_start: 0.7475 (mm-40) cc_final: 0.7221 (mp10) REVERT: Z 53 GLU cc_start: 0.7837 (OUTLIER) cc_final: 0.7535 (pp20) REVERT: Z 69 GLU cc_start: 0.6895 (OUTLIER) cc_final: 0.6622 (tm-30) REVERT: 1 34 ARG cc_start: 0.8064 (OUTLIER) cc_final: 0.7432 (ptt90) REVERT: 2 4 MET cc_start: 0.8750 (OUTLIER) cc_final: 0.8447 (mtp) REVERT: 3 53 GLU cc_start: 0.7825 (OUTLIER) cc_final: 0.7405 (pp20) REVERT: 3 62 ARG cc_start: 0.8655 (mtp85) cc_final: 0.8279 (mtp85) REVERT: 3 94 LYS cc_start: 0.7908 (OUTLIER) cc_final: 0.7288 (mptt) REVERT: 4 94 LYS cc_start: 0.8023 (OUTLIER) cc_final: 0.7726 (mttm) REVERT: 6 4 MET cc_start: 0.8741 (OUTLIER) cc_final: 0.8398 (mtp) REVERT: 7 53 GLU cc_start: 0.7822 (OUTLIER) cc_final: 0.7423 (pp20) REVERT: 7 83 ARG cc_start: 0.8121 (OUTLIER) cc_final: 0.7800 (ttm-80) REVERT: 8 7 ILE cc_start: 0.8288 (OUTLIER) cc_final: 0.8003 (pp) REVERT: a 4 MET cc_start: 0.8737 (OUTLIER) cc_final: 0.8376 (mtp) REVERT: b 53 GLU cc_start: 0.7815 (OUTLIER) cc_final: 0.7389 (pp20) REVERT: b 69 GLU cc_start: 0.6999 (OUTLIER) cc_final: 0.6761 (tm-30) REVERT: c 7 ILE cc_start: 0.8262 (OUTLIER) cc_final: 0.7992 (pp) REVERT: d 69 GLU cc_start: 0.7072 (pt0) cc_final: 0.6798 (pt0) REVERT: e 4 MET cc_start: 0.8811 (OUTLIER) cc_final: 0.8277 (mmt) REVERT: g 66 ASP cc_start: 0.7896 (OUTLIER) cc_final: 0.7422 (m-30) REVERT: h 92 LEU cc_start: 0.8691 (mt) cc_final: 0.8467 (mt) REVERT: i 4 MET cc_start: 0.8879 (OUTLIER) cc_final: 0.8563 (mtp) REVERT: i 30 LYS cc_start: 0.7955 (OUTLIER) cc_final: 0.7675 (ptmt) REVERT: i 60 GLU cc_start: 0.8164 (OUTLIER) cc_final: 0.7863 (mt-10) REVERT: i 79 GLN cc_start: 0.7481 (mp10) cc_final: 0.7160 (mm110) REVERT: j 53 GLU cc_start: 0.7875 (OUTLIER) cc_final: 0.7611 (pp20) REVERT: j 83 ARG cc_start: 0.8099 (OUTLIER) cc_final: 0.7794 (ttm-80) REVERT: j 94 LYS cc_start: 0.7883 (OUTLIER) cc_final: 0.7624 (mptt) REVERT: k 66 ASP cc_start: 0.7909 (OUTLIER) cc_final: 0.7552 (m-30) REVERT: l 69 GLU cc_start: 0.7207 (pt0) cc_final: 0.6776 (pt0) REVERT: m 4 MET cc_start: 0.8804 (OUTLIER) cc_final: 0.7780 (mtt) REVERT: m 28 TRP cc_start: 0.9239 (OUTLIER) cc_final: 0.8724 (p90) REVERT: n 69 GLU cc_start: 0.6866 (OUTLIER) cc_final: 0.6632 (tm-30) REVERT: n 70 ARG cc_start: 0.6604 (OUTLIER) cc_final: 0.6117 (ptt90) REVERT: p 62 ARG cc_start: 0.7658 (mtt90) cc_final: 0.7251 (mmp-170) REVERT: r 53 GLU cc_start: 0.7892 (OUTLIER) cc_final: 0.7593 (pp20) REVERT: u 4 MET cc_start: 0.8832 (OUTLIER) cc_final: 0.8604 (mtp) REVERT: u 60 GLU cc_start: 0.8206 (OUTLIER) cc_final: 0.7929 (mt-10) REVERT: x 34 ARG cc_start: 0.8064 (OUTLIER) cc_final: 0.7412 (ptt90) REVERT: y 4 MET cc_start: 0.8801 (OUTLIER) cc_final: 0.8588 (mtp) REVERT: z 53 GLU cc_start: 0.7851 (OUTLIER) cc_final: 0.7540 (pp20) REVERT: z 69 GLU cc_start: 0.6906 (OUTLIER) cc_final: 0.6632 (tm-30) REVERT: AB 34 ARG cc_start: 0.8054 (OUTLIER) cc_final: 0.7489 (ptt90) REVERT: AC 4 MET cc_start: 0.8776 (OUTLIER) cc_final: 0.7724 (mtt) REVERT: AD 69 GLU cc_start: 0.6719 (tm-30) cc_final: 0.6366 (tm-30) REVERT: AD 70 ARG cc_start: 0.6623 (OUTLIER) cc_final: 0.6156 (ptt90) REVERT: AF 62 ARG cc_start: 0.7708 (mtt90) cc_final: 0.7319 (mmp-170) REVERT: AG 4 MET cc_start: 0.8808 (OUTLIER) cc_final: 0.8288 (mmt) REVERT: AH 53 GLU cc_start: 0.7844 (OUTLIER) cc_final: 0.7530 (pp20) REVERT: AH 73 ASP cc_start: 0.7550 (OUTLIER) cc_final: 0.7318 (m-30) REVERT: AI 66 ASP cc_start: 0.7886 (OUTLIER) cc_final: 0.7425 (m-30) REVERT: AJ 69 GLU cc_start: 0.7055 (pt0) cc_final: 0.6735 (pt0) REVERT: AK 4 MET cc_start: 0.8889 (OUTLIER) cc_final: 0.7997 (mtt) REVERT: AK 79 GLN cc_start: 0.7442 (mp10) cc_final: 0.7117 (mm110) REVERT: AL 53 GLU cc_start: 0.7871 (OUTLIER) cc_final: 0.7631 (pp20) REVERT: AM 66 ASP cc_start: 0.7841 (OUTLIER) cc_final: 0.7523 (m-30) REVERT: AN 69 GLU cc_start: 0.7146 (pt0) cc_final: 0.6737 (pt0) REVERT: AO 4 MET cc_start: 0.8787 (OUTLIER) cc_final: 0.8266 (mmt) REVERT: AO 60 GLU cc_start: 0.8306 (OUTLIER) cc_final: 0.8095 (mm-30) REVERT: AO 65 LYS cc_start: 0.7815 (OUTLIER) cc_final: 0.7560 (mptp) REVERT: AP 53 GLU cc_start: 0.7837 (OUTLIER) cc_final: 0.7527 (pp20) REVERT: AP 69 GLU cc_start: 0.6889 (OUTLIER) cc_final: 0.6677 (tm-30) REVERT: AQ 66 ASP cc_start: 0.7875 (OUTLIER) cc_final: 0.7429 (m-30) REVERT: AS 4 MET cc_start: 0.8855 (OUTLIER) cc_final: 0.8563 (mtp) REVERT: AS 60 GLU cc_start: 0.8132 (OUTLIER) cc_final: 0.7846 (mt-10) REVERT: AT 53 GLU cc_start: 0.7886 (OUTLIER) cc_final: 0.7628 (pp20) REVERT: AT 62 ARG cc_start: 0.8684 (mtp-110) cc_final: 0.8473 (mtp-110) REVERT: AT 83 ARG cc_start: 0.8164 (OUTLIER) cc_final: 0.7790 (ttt-90) REVERT: AU 62 ARG cc_start: 0.7820 (OUTLIER) cc_final: 0.7362 (mmp-170) REVERT: AU 66 ASP cc_start: 0.7969 (OUTLIER) cc_final: 0.7595 (m-30) REVERT: AV 69 GLU cc_start: 0.7164 (pt0) cc_final: 0.6811 (pt0) REVERT: AW 3 ILE cc_start: 0.8984 (mt) cc_final: 0.8782 (mm) REVERT: AW 4 MET cc_start: 0.8787 (OUTLIER) cc_final: 0.7773 (mtt) REVERT: AX 70 ARG cc_start: 0.6634 (OUTLIER) cc_final: 0.6165 (ptt90) REVERT: AY 66 ASP cc_start: 0.7942 (OUTLIER) cc_final: 0.7649 (m-30) REVERT: AZ 62 ARG cc_start: 0.7748 (mtt90) cc_final: 0.7336 (mmp-170) REVERT: A0 2 LYS cc_start: 0.8591 (OUTLIER) cc_final: 0.8332 (mttp) REVERT: A0 4 MET cc_start: 0.8755 (OUTLIER) cc_final: 0.8455 (mtp) REVERT: A0 79 GLN cc_start: 0.7575 (mm-40) cc_final: 0.7326 (mp10) REVERT: A1 53 GLU cc_start: 0.7802 (OUTLIER) cc_final: 0.7352 (pp20) REVERT: A2 7 ILE cc_start: 0.8256 (OUTLIER) cc_final: 0.7994 (pp) REVERT: A4 2 LYS cc_start: 0.8598 (OUTLIER) cc_final: 0.8335 (mttp) REVERT: A4 4 MET cc_start: 0.8754 (OUTLIER) cc_final: 0.8473 (mtp) REVERT: A4 60 GLU cc_start: 0.8132 (OUTLIER) cc_final: 0.7878 (mt-10) REVERT: A5 53 GLU cc_start: 0.7840 (OUTLIER) cc_final: 0.7455 (pp20) REVERT: A6 7 ILE cc_start: 0.8229 (OUTLIER) cc_final: 0.7961 (pp) REVERT: A6 94 LYS cc_start: 0.8028 (OUTLIER) cc_final: 0.7733 (mttm) REVERT: A7 89 GLU cc_start: 0.7774 (mm-30) cc_final: 0.7515 (mm-30) REVERT: A8 60 GLU cc_start: 0.8133 (OUTLIER) cc_final: 0.7872 (mt-10) REVERT: A8 65 LYS cc_start: 0.8306 (OUTLIER) cc_final: 0.7955 (tppp) REVERT: A9 53 GLU cc_start: 0.7820 (OUTLIER) cc_final: 0.7420 (pp20) REVERT: A9 69 GLU cc_start: 0.6986 (OUTLIER) cc_final: 0.6717 (tm-30) REVERT: A9 94 LYS cc_start: 0.8059 (OUTLIER) cc_final: 0.7275 (mptt) REVERT: BA 7 ILE cc_start: 0.8232 (OUTLIER) cc_final: 0.7952 (pp) REVERT: BA 94 LYS cc_start: 0.7851 (OUTLIER) cc_final: 0.7625 (mttp) REVERT: BC 4 MET cc_start: 0.8853 (OUTLIER) cc_final: 0.8569 (mtp) REVERT: BC 30 LYS cc_start: 0.8055 (OUTLIER) cc_final: 0.7714 (pttt) REVERT: BD 53 GLU cc_start: 0.7914 (OUTLIER) cc_final: 0.7661 (pp20) REVERT: BD 62 ARG cc_start: 0.8701 (mtp-110) cc_final: 0.8494 (mtp-110) REVERT: BE 62 ARG cc_start: 0.7583 (mtt90) cc_final: 0.7293 (mtt90) REVERT: BE 66 ASP cc_start: 0.7836 (OUTLIER) cc_final: 0.7528 (m-30) REVERT: BF 69 GLU cc_start: 0.7149 (pt0) cc_final: 0.6781 (pt0) REVERT: BG 4 MET cc_start: 0.8808 (OUTLIER) cc_final: 0.7571 (mtt) REVERT: BG 30 LYS cc_start: 0.8141 (OUTLIER) cc_final: 0.7826 (ptmt) REVERT: BH 39 GLN cc_start: 0.8711 (OUTLIER) cc_final: 0.7857 (tm-30) REVERT: BH 69 GLU cc_start: 0.6823 (tm-30) cc_final: 0.6425 (tm-30) REVERT: BJ 62 ARG cc_start: 0.7728 (mtt90) cc_final: 0.7342 (mmp-170) REVERT: BK 8 LYS cc_start: 0.8926 (pttm) cc_final: 0.8723 (pttt) REVERT: BL 53 GLU cc_start: 0.7824 (OUTLIER) cc_final: 0.7543 (pp20) REVERT: BL 73 ASP cc_start: 0.7556 (OUTLIER) cc_final: 0.7318 (m-30) REVERT: BM 66 ASP cc_start: 0.7860 (OUTLIER) cc_final: 0.7417 (m-30) REVERT: BN 7 ILE cc_start: 0.8610 (OUTLIER) cc_final: 0.8386 (pp) REVERT: BO 4 MET cc_start: 0.8866 (OUTLIER) cc_final: 0.8565 (mtp) REVERT: BO 60 GLU cc_start: 0.8189 (OUTLIER) cc_final: 0.7912 (mt-10) REVERT: BO 79 GLN cc_start: 0.7483 (mp10) cc_final: 0.7171 (mm110) REVERT: BP 53 GLU cc_start: 0.7875 (OUTLIER) cc_final: 0.7626 (pp20) REVERT: BQ 66 ASP cc_start: 0.7833 (OUTLIER) cc_final: 0.7510 (m-30) REVERT: BR 69 GLU cc_start: 0.7145 (pt0) cc_final: 0.6770 (pt0) REVERT: BS 3 ILE cc_start: 0.9001 (mt) cc_final: 0.8798 (mm) REVERT: BV 62 ARG cc_start: 0.7733 (mtt90) cc_final: 0.7336 (mmp-170) REVERT: BW 60 GLU cc_start: 0.8304 (OUTLIER) cc_final: 0.8091 (mm-30) REVERT: BW 65 LYS cc_start: 0.7777 (OUTLIER) cc_final: 0.7554 (mptp) REVERT: BX 53 GLU cc_start: 0.7752 (OUTLIER) cc_final: 0.7481 (pp20) REVERT: BX 69 GLU cc_start: 0.6904 (OUTLIER) cc_final: 0.6665 (tm-30) REVERT: BX 70 ARG cc_start: 0.6295 (OUTLIER) cc_final: 0.5636 (mpp-170) REVERT: BY 66 ASP cc_start: 0.7884 (OUTLIER) cc_final: 0.7412 (m-30) REVERT: BY 94 LYS cc_start: 0.8062 (OUTLIER) cc_final: 0.7602 (mttp) REVERT: B0 4 MET cc_start: 0.8814 (OUTLIER) cc_final: 0.7774 (mtt) REVERT: B1 69 GLU cc_start: 0.6953 (OUTLIER) cc_final: 0.6674 (tm-30) REVERT: B1 70 ARG cc_start: 0.6645 (OUTLIER) cc_final: 0.6202 (ptt90) REVERT: B2 94 LYS cc_start: 0.7827 (OUTLIER) cc_final: 0.7310 (mttp) REVERT: B3 62 ARG cc_start: 0.7697 (mtt90) cc_final: 0.7309 (mmp-170) REVERT: B4 4 MET cc_start: 0.8779 (OUTLIER) cc_final: 0.8239 (mmt) REVERT: B4 60 GLU cc_start: 0.8284 (OUTLIER) cc_final: 0.8075 (mm-30) REVERT: B4 65 LYS cc_start: 0.7793 (OUTLIER) cc_final: 0.7580 (mptp) REVERT: B5 73 ASP cc_start: 0.7484 (OUTLIER) cc_final: 0.7255 (m-30) REVERT: B6 66 ASP cc_start: 0.7908 (OUTLIER) cc_final: 0.7422 (m-30) REVERT: B7 69 GLU cc_start: 0.7197 (pt0) cc_final: 0.6929 (pt0) REVERT: B8 4 MET cc_start: 0.8841 (OUTLIER) cc_final: 0.8528 (mtp) REVERT: B8 60 GLU cc_start: 0.8179 (OUTLIER) cc_final: 0.7849 (mt-10) REVERT: B8 79 GLN cc_start: 0.7446 (mp10) cc_final: 0.7133 (mm110) REVERT: B9 53 GLU cc_start: 0.7876 (OUTLIER) cc_final: 0.7631 (pp20) REVERT: B9 83 ARG cc_start: 0.8197 (OUTLIER) cc_final: 0.7818 (ttm-80) REVERT: B9 94 LYS cc_start: 0.7915 (OUTLIER) cc_final: 0.7657 (mptt) REVERT: CA 62 ARG cc_start: 0.7930 (OUTLIER) cc_final: 0.7505 (mmp-170) REVERT: CA 66 ASP cc_start: 0.7839 (OUTLIER) cc_final: 0.7517 (m-30) REVERT: CB 22 GLU cc_start: 0.8333 (OUTLIER) cc_final: 0.7662 (tm-30) REVERT: CB 69 GLU cc_start: 0.7162 (pt0) cc_final: 0.6752 (pt0) REVERT: CC 4 MET cc_start: 0.8828 (OUTLIER) cc_final: 0.8615 (mtp) REVERT: CD 53 GLU cc_start: 0.7854 (OUTLIER) cc_final: 0.7553 (pp20) REVERT: CD 69 GLU cc_start: 0.6900 (OUTLIER) cc_final: 0.6641 (tm-30) REVERT: CF 34 ARG cc_start: 0.8053 (OUTLIER) cc_final: 0.7596 (ptt90) REVERT: CF 70 ARG cc_start: 0.7165 (mpp-170) cc_final: 0.6951 (mtm-85) REVERT: CH 53 GLU cc_start: 0.7856 (OUTLIER) cc_final: 0.7579 (pp20) REVERT: CH 62 ARG cc_start: 0.8778 (mtp-110) cc_final: 0.8411 (mtp-110) REVERT: CH 69 GLU cc_start: 0.6906 (OUTLIER) cc_final: 0.6653 (tm-30) REVERT: CJ 34 ARG cc_start: 0.8074 (OUTLIER) cc_final: 0.7432 (ptt90) REVERT: CK 30 LYS cc_start: 0.8337 (OUTLIER) cc_final: 0.8132 (pttt) REVERT: CL 53 GLU cc_start: 0.7853 (OUTLIER) cc_final: 0.7540 (pp20) REVERT: CM 58 ASN cc_start: 0.8566 (OUTLIER) cc_final: 0.8282 (m-40) REVERT: CN 34 ARG cc_start: 0.8043 (OUTLIER) cc_final: 0.7456 (ptt90) REVERT: CO 2 LYS cc_start: 0.8604 (OUTLIER) cc_final: 0.8321 (mttp) REVERT: CO 4 MET cc_start: 0.8747 (OUTLIER) cc_final: 0.8467 (mtp) REVERT: CP 53 GLU cc_start: 0.7795 (OUTLIER) cc_final: 0.7346 (pp20) REVERT: CP 73 ASP cc_start: 0.7799 (m-30) cc_final: 0.7553 (m-30) REVERT: CQ 7 ILE cc_start: 0.8285 (OUTLIER) cc_final: 0.8011 (pp) REVERT: CR 11 MET cc_start: 0.9169 (OUTLIER) cc_final: 0.8960 (mtm) REVERT: CS 4 MET cc_start: 0.8764 (OUTLIER) cc_final: 0.8426 (mtp) REVERT: CS 60 GLU cc_start: 0.8192 (OUTLIER) cc_final: 0.7892 (mt-10) REVERT: CT 53 GLU cc_start: 0.7822 (OUTLIER) cc_final: 0.7428 (pp20) REVERT: CT 69 GLU cc_start: 0.7014 (OUTLIER) cc_final: 0.6744 (tm-30) REVERT: CU 7 ILE cc_start: 0.8262 (OUTLIER) cc_final: 0.7986 (pp) REVERT: CU 62 ARG cc_start: 0.7967 (OUTLIER) cc_final: 0.7563 (mmp-170) REVERT: CW 2 LYS cc_start: 0.8571 (OUTLIER) cc_final: 0.8311 (mttp) REVERT: CW 4 MET cc_start: 0.8735 (OUTLIER) cc_final: 0.8470 (mtp) REVERT: CW 30 LYS cc_start: 0.8169 (OUTLIER) cc_final: 0.7945 (pttt) REVERT: CW 65 LYS cc_start: 0.7973 (mptp) cc_final: 0.7727 (mptm) REVERT: CX 53 GLU cc_start: 0.7821 (OUTLIER) cc_final: 0.7457 (pp20) REVERT: CX 69 GLU cc_start: 0.7018 (OUTLIER) cc_final: 0.6726 (tm-30) REVERT: CX 89 GLU cc_start: 0.7949 (mm-30) cc_final: 0.7729 (mm-30) REVERT: CX 94 LYS cc_start: 0.8005 (OUTLIER) cc_final: 0.7380 (mptt) REVERT: C0 4 MET cc_start: 0.8790 (OUTLIER) cc_final: 0.8266 (mmt) REVERT: C0 60 GLU cc_start: 0.8283 (OUTLIER) cc_final: 0.8070 (mm-30) REVERT: C0 65 LYS cc_start: 0.7859 (OUTLIER) cc_final: 0.7622 (mptp) REVERT: C1 53 GLU cc_start: 0.7840 (OUTLIER) cc_final: 0.7543 (pp20) REVERT: C1 69 GLU cc_start: 0.6889 (OUTLIER) cc_final: 0.6671 (tm-30) REVERT: C2 66 ASP cc_start: 0.7902 (OUTLIER) cc_final: 0.7435 (m-30) REVERT: C2 94 LYS cc_start: 0.8062 (OUTLIER) cc_final: 0.7594 (mttp) REVERT: C3 70 ARG cc_start: 0.7165 (mtm110) cc_final: 0.6890 (mtm110) REVERT: C4 4 MET cc_start: 0.8850 (OUTLIER) cc_final: 0.8555 (mtp) REVERT: C4 79 GLN cc_start: 0.7488 (mp10) cc_final: 0.7154 (mm110) REVERT: C5 53 GLU cc_start: 0.7883 (OUTLIER) cc_final: 0.7654 (pp20) REVERT: C6 66 ASP cc_start: 0.7860 (OUTLIER) cc_final: 0.7536 (m-30) REVERT: C7 25 ASP cc_start: 0.8531 (t70) cc_final: 0.8267 (t70) REVERT: C7 69 GLU cc_start: 0.7191 (pt0) cc_final: 0.6763 (pt0) REVERT: C8 3 ILE cc_start: 0.8960 (mt) cc_final: 0.8739 (mm) REVERT: C8 4 MET cc_start: 0.8775 (OUTLIER) cc_final: 0.8498 (mtp) REVERT: C9 69 GLU cc_start: 0.6876 (OUTLIER) cc_final: 0.6591 (tm-30) REVERT: C9 70 ARG cc_start: 0.6660 (OUTLIER) cc_final: 0.6206 (ptt90) REVERT: DA 94 LYS cc_start: 0.7735 (OUTLIER) cc_final: 0.7267 (mttp) REVERT: DB 62 ARG cc_start: 0.7683 (mtt90) cc_final: 0.7318 (mmp-170) REVERT: DC 4 MET cc_start: 0.8815 (mmt) cc_final: 0.8581 (mtp) REVERT: DD 53 GLU cc_start: 0.7832 (OUTLIER) cc_final: 0.7550 (pp20) REVERT: DD 62 ARG cc_start: 0.8770 (mtp-110) cc_final: 0.8448 (mtp-110) REVERT: DD 69 GLU cc_start: 0.6841 (OUTLIER) cc_final: 0.6560 (tm-30) REVERT: DE 62 ARG cc_start: 0.7829 (mtm-85) cc_final: 0.7557 (mmt180) REVERT: DF 34 ARG cc_start: 0.8044 (OUTLIER) cc_final: 0.7665 (ptt90) REVERT: DG 4 MET cc_start: 0.8828 (OUTLIER) cc_final: 0.8604 (mtp) REVERT: DH 53 GLU cc_start: 0.7848 (OUTLIER) cc_final: 0.7594 (pp20) REVERT: DH 70 ARG cc_start: 0.6655 (OUTLIER) cc_final: 0.6394 (ptt90) REVERT: DL 53 GLU cc_start: 0.7846 (OUTLIER) cc_final: 0.7587 (pp20) REVERT: DL 69 GLU cc_start: 0.6847 (OUTLIER) cc_final: 0.6602 (tm-30) REVERT: DO 3 ILE cc_start: 0.9003 (mt) cc_final: 0.8803 (mm) REVERT: DO 4 MET cc_start: 0.8779 (OUTLIER) cc_final: 0.7689 (mtt) REVERT: DP 70 ARG cc_start: 0.6652 (OUTLIER) cc_final: 0.6201 (ptt90) REVERT: DR 62 ARG cc_start: 0.7747 (mtt90) cc_final: 0.7352 (mmp-170) REVERT: DS 4 MET cc_start: 0.8805 (OUTLIER) cc_final: 0.8296 (mmt) REVERT: DS 60 GLU cc_start: 0.8287 (OUTLIER) cc_final: 0.8083 (mm-30) REVERT: DS 65 LYS cc_start: 0.7944 (OUTLIER) cc_final: 0.7700 (mptp) REVERT: DT 53 GLU cc_start: 0.7810 (OUTLIER) cc_final: 0.7549 (pp20) REVERT: DT 73 ASP cc_start: 0.7498 (OUTLIER) cc_final: 0.7258 (m-30) REVERT: DU 66 ASP cc_start: 0.7857 (OUTLIER) cc_final: 0.7405 (m-30) REVERT: DW 4 MET cc_start: 0.8884 (OUTLIER) cc_final: 0.8517 (mtp) REVERT: DW 60 GLU cc_start: 0.8154 (OUTLIER) cc_final: 0.7836 (mt-10) REVERT: DW 79 GLN cc_start: 0.7457 (mp10) cc_final: 0.7150 (mm110) REVERT: DX 53 GLU cc_start: 0.7901 (OUTLIER) cc_final: 0.7669 (pp20) REVERT: DX 83 ARG cc_start: 0.8156 (OUTLIER) cc_final: 0.7783 (ttt-90) REVERT: DY 66 ASP cc_start: 0.7845 (OUTLIER) cc_final: 0.7514 (m-30) REVERT: DZ 25 ASP cc_start: 0.8537 (t70) cc_final: 0.8274 (t70) REVERT: DZ 69 GLU cc_start: 0.7014 (pt0) cc_final: 0.6697 (pt0) REVERT: D0 4 MET cc_start: 0.8805 (OUTLIER) cc_final: 0.8299 (mmt) REVERT: D0 60 GLU cc_start: 0.8287 (OUTLIER) cc_final: 0.8064 (mm-30) REVERT: D0 65 LYS cc_start: 0.7846 (OUTLIER) cc_final: 0.7581 (mptp) REVERT: D1 53 GLU cc_start: 0.7806 (OUTLIER) cc_final: 0.7515 (pp20) REVERT: D1 73 ASP cc_start: 0.7483 (OUTLIER) cc_final: 0.7257 (m-30) REVERT: D2 66 ASP cc_start: 0.7889 (OUTLIER) cc_final: 0.7427 (m-30) REVERT: D2 94 LYS cc_start: 0.8038 (OUTLIER) cc_final: 0.7586 (mttp) REVERT: D3 32 GLU cc_start: 0.7027 (mm-30) cc_final: 0.6712 (mm-30) REVERT: D4 4 MET cc_start: 0.8843 (mmt) cc_final: 0.8539 (mtp) REVERT: D4 60 GLU cc_start: 0.8172 (OUTLIER) cc_final: 0.7860 (mt-10) REVERT: D4 79 GLN cc_start: 0.7467 (mp10) cc_final: 0.7143 (mm110) REVERT: D5 53 GLU cc_start: 0.7901 (OUTLIER) cc_final: 0.7647 (pp20) REVERT: D6 62 ARG cc_start: 0.7979 (mtm-85) cc_final: 0.7471 (mmp-170) REVERT: D6 66 ASP cc_start: 0.7855 (OUTLIER) cc_final: 0.7517 (m-30) REVERT: D8 4 MET cc_start: 0.8778 (OUTLIER) cc_final: 0.7671 (mtt) REVERT: D9 69 GLU cc_start: 0.6910 (OUTLIER) cc_final: 0.6623 (tm-30) REVERT: EA 94 LYS cc_start: 0.7658 (OUTLIER) cc_final: 0.7269 (mttp) REVERT: EB 15 ARG cc_start: 0.8266 (mtm-85) cc_final: 0.8027 (mtt-85) REVERT: EB 62 ARG cc_start: 0.7724 (mtt90) cc_final: 0.7327 (mmp-170) REVERT: EC 65 LYS cc_start: 0.7907 (mptp) cc_final: 0.7664 (mptm) REVERT: ED 53 GLU cc_start: 0.7866 (OUTLIER) cc_final: 0.7486 (pp20) REVERT: ED 73 ASP cc_start: 0.7839 (m-30) cc_final: 0.7595 (m-30) REVERT: ED 94 LYS cc_start: 0.7946 (OUTLIER) cc_final: 0.7140 (mptt) REVERT: EE 7 ILE cc_start: 0.8238 (OUTLIER) cc_final: 0.7959 (pp) REVERT: EF 62 ARG cc_start: 0.7680 (mtt90) cc_final: 0.7129 (mmp-170) REVERT: EF 89 GLU cc_start: 0.7919 (mm-30) cc_final: 0.7636 (mm-30) REVERT: EG 2 LYS cc_start: 0.8600 (OUTLIER) cc_final: 0.8344 (mttp) REVERT: EG 4 MET cc_start: 0.8707 (mmt) cc_final: 0.8376 (mtp) REVERT: EH 53 GLU cc_start: 0.7829 (OUTLIER) cc_final: 0.7431 (pp20) REVERT: EH 69 GLU cc_start: 0.6956 (OUTLIER) cc_final: 0.6624 (tm-30) REVERT: EH 94 LYS cc_start: 0.7960 (OUTLIER) cc_final: 0.7158 (mptt) REVERT: EJ 94 LYS cc_start: 0.8460 (OUTLIER) cc_final: 0.7848 (mptt) REVERT: EK 60 GLU cc_start: 0.8183 (OUTLIER) cc_final: 0.7885 (mt-10) REVERT: EK 65 LYS cc_start: 0.8070 (OUTLIER) cc_final: 0.7785 (tptm) REVERT: EL 53 GLU cc_start: 0.7826 (OUTLIER) cc_final: 0.7476 (pp20) REVERT: EL 94 LYS cc_start: 0.8030 (OUTLIER) cc_final: 0.7269 (mptt) REVERT: EM 7 ILE cc_start: 0.8232 (OUTLIER) cc_final: 0.7950 (pp) REVERT: EM 94 LYS cc_start: 0.8193 (OUTLIER) cc_final: 0.7934 (mttp) REVERT: EO 4 MET cc_start: 0.8871 (OUTLIER) cc_final: 0.8562 (mtp) REVERT: EO 60 GLU cc_start: 0.8134 (OUTLIER) cc_final: 0.7850 (mt-10) REVERT: EO 79 GLN cc_start: 0.7466 (mp10) cc_final: 0.7148 (mm110) REVERT: EP 53 GLU cc_start: 0.7878 (OUTLIER) cc_final: 0.7647 (pp20) REVERT: EP 94 LYS cc_start: 0.7948 (OUTLIER) cc_final: 0.7665 (mptt) REVERT: EQ 66 ASP cc_start: 0.7858 (OUTLIER) cc_final: 0.7538 (m-30) REVERT: ER 69 GLU cc_start: 0.7164 (pt0) cc_final: 0.6760 (pt0) REVERT: ES 4 MET cc_start: 0.8786 (OUTLIER) cc_final: 0.7684 (mtt) REVERT: ET 70 ARG cc_start: 0.6624 (OUTLIER) cc_final: 0.6161 (ptt90) REVERT: ET 75 LEU cc_start: 0.8721 (mt) cc_final: 0.8450 (tt) REVERT: EV 62 ARG cc_start: 0.7729 (mtt90) cc_final: 0.7348 (mmp-170) REVERT: EW 4 MET cc_start: 0.8793 (OUTLIER) cc_final: 0.8275 (mmt) REVERT: EW 65 LYS cc_start: 0.7820 (OUTLIER) cc_final: 0.7594 (mptp) REVERT: EX 73 ASP cc_start: 0.7521 (OUTLIER) cc_final: 0.7285 (m-30) REVERT: EY 66 ASP cc_start: 0.7884 (OUTLIER) cc_final: 0.7427 (m-30) REVERT: EY 94 LYS cc_start: 0.8031 (OUTLIER) cc_final: 0.7576 (mttp) REVERT: EZ 22 GLU cc_start: 0.8398 (OUTLIER) cc_final: 0.7735 (tm-30) REVERT: E0 4 MET cc_start: 0.8849 (OUTLIER) cc_final: 0.8508 (mtp) REVERT: E0 79 GLN cc_start: 0.7463 (mp10) cc_final: 0.7145 (mm110) REVERT: E0 81 ASN cc_start: 0.7693 (OUTLIER) cc_final: 0.7460 (p0) REVERT: E1 53 GLU cc_start: 0.7900 (OUTLIER) cc_final: 0.7671 (pp20) REVERT: E1 62 ARG cc_start: 0.8685 (mtp-110) cc_final: 0.8478 (mtp-110) REVERT: E2 66 ASP cc_start: 0.7865 (OUTLIER) cc_final: 0.7542 (m-30) REVERT: E4 3 ILE cc_start: 0.8971 (mt) cc_final: 0.8749 (mm) REVERT: E4 4 MET cc_start: 0.8760 (OUTLIER) cc_final: 0.8471 (mtp) REVERT: E7 62 ARG cc_start: 0.7697 (mtt90) cc_final: 0.7318 (mmp-170) outliers start: 780 outliers final: 372 residues processed: 4376 average time/residue: 2.4187 time to fit residues: 14351.1031 Evaluate side-chains 4607 residues out of total 15300 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 621 poor density : 3986 time to evaluate : 10.922 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 MET Chi-restraints excluded: chain A residue 28 TRP Chi-restraints excluded: chain A residue 44 CYS Chi-restraints excluded: chain C residue 53 GLU Chi-restraints excluded: chain C residue 69 GLU Chi-restraints excluded: chain C residue 73 ASP Chi-restraints excluded: chain D residue 48 VAL Chi-restraints excluded: chain D residue 58 ASN Chi-restraints excluded: chain D residue 66 ASP Chi-restraints excluded: chain D residue 94 LYS Chi-restraints excluded: chain E residue 34 ARG Chi-restraints excluded: chain E residue 86 SER Chi-restraints excluded: chain B residue 4 MET Chi-restraints excluded: chain B residue 44 CYS Chi-restraints excluded: chain B residue 65 LYS Chi-restraints excluded: chain F residue 53 GLU Chi-restraints excluded: chain F residue 70 ARG Chi-restraints excluded: chain G residue 84 VAL Chi-restraints excluded: chain H residue 47 THR Chi-restraints excluded: chain H residue 86 SER Chi-restraints excluded: chain I residue 28 TRP Chi-restraints excluded: chain I residue 44 CYS Chi-restraints excluded: chain I residue 81 ASN Chi-restraints excluded: chain J residue 53 GLU Chi-restraints excluded: chain J residue 73 ASP Chi-restraints excluded: chain K residue 48 VAL Chi-restraints excluded: chain K residue 58 ASN Chi-restraints excluded: chain K residue 66 ASP Chi-restraints excluded: chain K residue 94 LYS Chi-restraints excluded: chain L residue 34 ARG Chi-restraints excluded: chain L residue 70 ARG Chi-restraints excluded: chain L residue 86 SER Chi-restraints excluded: chain M residue 44 CYS Chi-restraints excluded: chain N residue 48 VAL Chi-restraints excluded: chain N residue 53 GLU Chi-restraints excluded: chain O residue 48 VAL Chi-restraints excluded: chain O residue 66 ASP Chi-restraints excluded: chain O residue 94 LYS Chi-restraints excluded: chain P residue 47 THR Chi-restraints excluded: chain P residue 86 SER Chi-restraints excluded: chain Q residue 4 MET Chi-restraints excluded: chain Q residue 28 TRP Chi-restraints excluded: chain Q residue 44 CYS Chi-restraints excluded: chain Q residue 60 GLU Chi-restraints excluded: chain R residue 53 GLU Chi-restraints excluded: chain R residue 69 GLU Chi-restraints excluded: chain S residue 36 VAL Chi-restraints excluded: chain S residue 62 ARG Chi-restraints excluded: chain T residue 75 LEU Chi-restraints excluded: chain T residue 86 SER Chi-restraints excluded: chain U residue 4 MET Chi-restraints excluded: chain U residue 30 LYS Chi-restraints excluded: chain U residue 44 CYS Chi-restraints excluded: chain W residue 36 VAL Chi-restraints excluded: chain W residue 69 GLU Chi-restraints excluded: chain X residue 75 LEU Chi-restraints excluded: chain X residue 86 SER Chi-restraints excluded: chain Y residue 4 MET Chi-restraints excluded: chain Y residue 28 TRP Chi-restraints excluded: chain Y residue 30 LYS Chi-restraints excluded: chain Y residue 44 CYS Chi-restraints excluded: chain Z residue 53 GLU Chi-restraints excluded: chain Z residue 69 GLU Chi-restraints excluded: chain 0 residue 32 GLU Chi-restraints excluded: chain 0 residue 36 VAL Chi-restraints excluded: chain 0 residue 48 VAL Chi-restraints excluded: chain 1 residue 34 ARG Chi-restraints excluded: chain 1 residue 75 LEU Chi-restraints excluded: chain 2 residue 4 MET Chi-restraints excluded: chain 2 residue 28 TRP Chi-restraints excluded: chain 2 residue 44 CYS Chi-restraints excluded: chain 2 residue 60 GLU Chi-restraints excluded: chain 3 residue 53 GLU Chi-restraints excluded: chain 3 residue 94 LYS Chi-restraints excluded: chain 4 residue 7 ILE Chi-restraints excluded: chain 4 residue 48 VAL Chi-restraints excluded: chain 4 residue 94 LYS Chi-restraints excluded: chain 5 residue 86 SER Chi-restraints excluded: chain 6 residue 4 MET Chi-restraints excluded: chain 6 residue 28 TRP Chi-restraints excluded: chain 6 residue 44 CYS Chi-restraints excluded: chain 7 residue 48 VAL Chi-restraints excluded: chain 7 residue 53 GLU Chi-restraints excluded: chain 7 residue 83 ARG Chi-restraints excluded: chain 8 residue 7 ILE Chi-restraints excluded: chain 8 residue 48 VAL Chi-restraints excluded: chain 9 residue 34 ARG Chi-restraints excluded: chain 9 residue 75 LEU Chi-restraints excluded: chain 9 residue 86 SER Chi-restraints excluded: chain a residue 4 MET Chi-restraints excluded: chain a residue 28 TRP Chi-restraints excluded: chain a residue 44 CYS Chi-restraints excluded: chain b residue 48 VAL Chi-restraints excluded: chain b residue 53 GLU Chi-restraints excluded: chain b residue 69 GLU Chi-restraints excluded: chain c residue 7 ILE Chi-restraints excluded: chain c residue 48 VAL Chi-restraints excluded: chain d residue 75 LEU Chi-restraints excluded: chain d residue 86 SER Chi-restraints excluded: chain e residue 4 MET Chi-restraints excluded: chain e residue 28 TRP Chi-restraints excluded: chain e residue 44 CYS Chi-restraints excluded: chain f residue 53 GLU Chi-restraints excluded: chain g residue 48 VAL Chi-restraints excluded: chain g residue 58 ASN Chi-restraints excluded: chain g residue 66 ASP Chi-restraints excluded: chain h residue 34 ARG Chi-restraints excluded: chain h residue 86 SER Chi-restraints excluded: chain i residue 4 MET Chi-restraints excluded: chain i residue 30 LYS Chi-restraints excluded: chain i residue 44 CYS Chi-restraints excluded: chain i residue 60 GLU Chi-restraints excluded: chain j residue 48 VAL Chi-restraints excluded: chain j residue 53 GLU Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 83 ARG Chi-restraints excluded: chain j residue 94 LYS Chi-restraints excluded: chain k residue 36 VAL Chi-restraints excluded: chain k residue 48 VAL Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain l residue 86 SER Chi-restraints excluded: chain m residue 4 MET Chi-restraints excluded: chain m residue 28 TRP Chi-restraints excluded: chain m residue 44 CYS Chi-restraints excluded: chain n residue 69 GLU Chi-restraints excluded: chain n residue 70 ARG Chi-restraints excluded: chain o residue 58 ASN Chi-restraints excluded: chain p residue 47 THR Chi-restraints excluded: chain p residue 86 SER Chi-restraints excluded: chain q residue 30 LYS Chi-restraints excluded: chain q residue 44 CYS Chi-restraints excluded: chain q residue 65 LYS Chi-restraints excluded: chain r residue 53 GLU Chi-restraints excluded: chain r residue 66 ASP Chi-restraints excluded: chain s residue 48 VAL Chi-restraints excluded: chain t residue 34 ARG Chi-restraints excluded: chain t residue 75 LEU Chi-restraints excluded: chain t residue 86 SER Chi-restraints excluded: chain u residue 4 MET Chi-restraints excluded: chain u residue 28 TRP Chi-restraints excluded: chain u residue 44 CYS Chi-restraints excluded: chain u residue 51 LEU Chi-restraints excluded: chain u residue 60 GLU Chi-restraints excluded: chain w residue 32 GLU Chi-restraints excluded: chain w residue 36 VAL Chi-restraints excluded: chain x residue 34 ARG Chi-restraints excluded: chain x residue 75 LEU Chi-restraints excluded: chain x residue 86 SER Chi-restraints excluded: chain y residue 4 MET Chi-restraints excluded: chain y residue 28 TRP Chi-restraints excluded: chain y residue 30 LYS Chi-restraints excluded: chain y residue 44 CYS Chi-restraints excluded: chain z residue 53 GLU Chi-restraints excluded: chain z residue 69 GLU Chi-restraints excluded: chain AA residue 32 GLU Chi-restraints excluded: chain AA residue 36 VAL Chi-restraints excluded: chain AB residue 34 ARG Chi-restraints excluded: chain AB residue 75 LEU Chi-restraints excluded: chain AC residue 4 MET Chi-restraints excluded: chain AC residue 44 CYS Chi-restraints excluded: chain AD residue 53 GLU Chi-restraints excluded: chain AD residue 70 ARG Chi-restraints excluded: chain AE residue 36 VAL Chi-restraints excluded: chain AF residue 47 THR Chi-restraints excluded: chain AF residue 86 SER Chi-restraints excluded: chain AG residue 4 MET Chi-restraints excluded: chain AG residue 30 LYS Chi-restraints excluded: chain AG residue 44 CYS Chi-restraints excluded: chain AH residue 53 GLU Chi-restraints excluded: chain AH residue 73 ASP Chi-restraints excluded: chain AH residue 83 ARG Chi-restraints excluded: chain AI residue 48 VAL Chi-restraints excluded: chain AI residue 58 ASN Chi-restraints excluded: chain AI residue 66 ASP Chi-restraints excluded: chain AJ residue 34 ARG Chi-restraints excluded: chain AJ residue 86 SER Chi-restraints excluded: chain AK residue 4 MET Chi-restraints excluded: chain AK residue 44 CYS Chi-restraints excluded: chain AL residue 48 VAL Chi-restraints excluded: chain AL residue 53 GLU Chi-restraints excluded: chain AL residue 66 ASP Chi-restraints excluded: chain AL residue 75 LEU Chi-restraints excluded: chain AM residue 36 VAL Chi-restraints excluded: chain AM residue 48 VAL Chi-restraints excluded: chain AM residue 66 ASP Chi-restraints excluded: chain AN residue 47 THR Chi-restraints excluded: chain AN residue 86 SER Chi-restraints excluded: chain AO residue 4 MET Chi-restraints excluded: chain AO residue 28 TRP Chi-restraints excluded: chain AO residue 44 CYS Chi-restraints excluded: chain AO residue 60 GLU Chi-restraints excluded: chain AO residue 65 LYS Chi-restraints excluded: chain AP residue 53 GLU Chi-restraints excluded: chain AP residue 66 ASP Chi-restraints excluded: chain AP residue 69 GLU Chi-restraints excluded: chain AQ residue 48 VAL Chi-restraints excluded: chain AQ residue 58 ASN Chi-restraints excluded: chain AQ residue 66 ASP Chi-restraints excluded: chain AR residue 34 ARG Chi-restraints excluded: chain AS residue 4 MET Chi-restraints excluded: chain AS residue 44 CYS Chi-restraints excluded: chain AS residue 60 GLU Chi-restraints excluded: chain AS residue 65 LYS Chi-restraints excluded: chain AT residue 48 VAL Chi-restraints excluded: chain AT residue 53 GLU Chi-restraints excluded: chain AT residue 66 ASP Chi-restraints excluded: chain AT residue 83 ARG Chi-restraints excluded: chain AU residue 12 ILE Chi-restraints excluded: chain AU residue 36 VAL Chi-restraints excluded: chain AU residue 48 VAL Chi-restraints excluded: chain AU residue 62 ARG Chi-restraints excluded: chain AU residue 66 ASP Chi-restraints excluded: chain AV residue 47 THR Chi-restraints excluded: chain AV residue 86 SER Chi-restraints excluded: chain AW residue 4 MET Chi-restraints excluded: chain AW residue 44 CYS Chi-restraints excluded: chain AX residue 53 GLU Chi-restraints excluded: chain AX residue 70 ARG Chi-restraints excluded: chain AY residue 66 ASP Chi-restraints excluded: chain AZ residue 47 THR Chi-restraints excluded: chain AZ residue 86 SER Chi-restraints excluded: chain A0 residue 2 LYS Chi-restraints excluded: chain A0 residue 4 MET Chi-restraints excluded: chain A0 residue 28 TRP Chi-restraints excluded: chain A0 residue 44 CYS Chi-restraints excluded: chain A1 residue 48 VAL Chi-restraints excluded: chain A1 residue 53 GLU Chi-restraints excluded: chain A2 residue 7 ILE Chi-restraints excluded: chain A2 residue 48 VAL Chi-restraints excluded: chain A3 residue 86 SER Chi-restraints excluded: chain A4 residue 2 LYS Chi-restraints excluded: chain A4 residue 4 MET Chi-restraints excluded: chain A4 residue 28 TRP Chi-restraints excluded: chain A4 residue 44 CYS Chi-restraints excluded: chain A4 residue 60 GLU Chi-restraints excluded: chain A4 residue 65 LYS Chi-restraints excluded: chain A5 residue 53 GLU Chi-restraints excluded: chain A6 residue 7 ILE Chi-restraints excluded: chain A6 residue 48 VAL Chi-restraints excluded: chain A6 residue 94 LYS Chi-restraints excluded: chain A7 residue 34 ARG Chi-restraints excluded: chain A7 residue 86 SER Chi-restraints excluded: chain A8 residue 28 TRP Chi-restraints excluded: chain A8 residue 44 CYS Chi-restraints excluded: chain A8 residue 60 GLU Chi-restraints excluded: chain A8 residue 65 LYS Chi-restraints excluded: chain A9 residue 48 VAL Chi-restraints excluded: chain A9 residue 53 GLU Chi-restraints excluded: chain A9 residue 69 GLU Chi-restraints excluded: chain A9 residue 94 LYS Chi-restraints excluded: chain BA residue 7 ILE Chi-restraints excluded: chain BA residue 48 VAL Chi-restraints excluded: chain BA residue 94 LYS Chi-restraints excluded: chain BB residue 86 SER Chi-restraints excluded: chain BC residue 4 MET Chi-restraints excluded: chain BC residue 30 LYS Chi-restraints excluded: chain BC residue 44 CYS Chi-restraints excluded: chain BD residue 48 VAL Chi-restraints excluded: chain BD residue 53 GLU Chi-restraints excluded: chain BD residue 66 ASP Chi-restraints excluded: chain BE residue 36 VAL Chi-restraints excluded: chain BE residue 48 VAL Chi-restraints excluded: chain BE residue 66 ASP Chi-restraints excluded: chain BF residue 47 THR Chi-restraints excluded: chain BG residue 4 MET Chi-restraints excluded: chain BG residue 30 LYS Chi-restraints excluded: chain BG residue 44 CYS Chi-restraints excluded: chain BG residue 60 GLU Chi-restraints excluded: chain BH residue 39 GLN Chi-restraints excluded: chain BH residue 53 GLU Chi-restraints excluded: chain BI residue 36 VAL Chi-restraints excluded: chain BJ residue 47 THR Chi-restraints excluded: chain BJ residue 86 SER Chi-restraints excluded: chain BK residue 28 TRP Chi-restraints excluded: chain BK residue 30 LYS Chi-restraints excluded: chain BK residue 44 CYS Chi-restraints excluded: chain BL residue 53 GLU Chi-restraints excluded: chain BL residue 73 ASP Chi-restraints excluded: chain BM residue 48 VAL Chi-restraints excluded: chain BM residue 58 ASN Chi-restraints excluded: chain BM residue 66 ASP Chi-restraints excluded: chain BN residue 7 ILE Chi-restraints excluded: chain BN residue 34 ARG Chi-restraints excluded: chain BN residue 86 SER Chi-restraints excluded: chain BO residue 4 MET Chi-restraints excluded: chain BO residue 44 CYS Chi-restraints excluded: chain BO residue 60 GLU Chi-restraints excluded: chain BO residue 81 ASN Chi-restraints excluded: chain BP residue 12 ILE Chi-restraints excluded: chain BP residue 48 VAL Chi-restraints excluded: chain BP residue 53 GLU Chi-restraints excluded: chain BP residue 66 ASP Chi-restraints excluded: chain BQ residue 36 VAL Chi-restraints excluded: chain BQ residue 48 VAL Chi-restraints excluded: chain BQ residue 66 ASP Chi-restraints excluded: chain BR residue 34 ARG Chi-restraints excluded: chain BR residue 47 THR Chi-restraints excluded: chain BR residue 86 SER Chi-restraints excluded: chain BS residue 44 CYS Chi-restraints excluded: chain BT residue 53 GLU Chi-restraints excluded: chain BU residue 36 VAL Chi-restraints excluded: chain BU residue 58 ASN Chi-restraints excluded: chain BV residue 47 THR Chi-restraints excluded: chain BV residue 86 SER Chi-restraints excluded: chain BW residue 28 TRP Chi-restraints excluded: chain BW residue 30 LYS Chi-restraints excluded: chain BW residue 44 CYS Chi-restraints excluded: chain BW residue 60 GLU Chi-restraints excluded: chain BW residue 65 LYS Chi-restraints excluded: chain BX residue 53 GLU Chi-restraints excluded: chain BX residue 69 GLU Chi-restraints excluded: chain BX residue 70 ARG Chi-restraints excluded: chain BY residue 48 VAL Chi-restraints excluded: chain BY residue 58 ASN Chi-restraints excluded: chain BY residue 66 ASP Chi-restraints excluded: chain BY residue 94 LYS Chi-restraints excluded: chain BZ residue 34 ARG Chi-restraints excluded: chain BZ residue 86 SER Chi-restraints excluded: chain B0 residue 4 MET Chi-restraints excluded: chain B0 residue 44 CYS Chi-restraints excluded: chain B1 residue 53 GLU Chi-restraints excluded: chain B1 residue 69 GLU Chi-restraints excluded: chain B1 residue 70 ARG Chi-restraints excluded: chain B2 residue 12 ILE Chi-restraints excluded: chain B2 residue 84 VAL Chi-restraints excluded: chain B2 residue 94 LYS Chi-restraints excluded: chain B3 residue 47 THR Chi-restraints excluded: chain B3 residue 86 SER Chi-restraints excluded: chain B4 residue 2 LYS Chi-restraints excluded: chain B4 residue 4 MET Chi-restraints excluded: chain B4 residue 28 TRP Chi-restraints excluded: chain B4 residue 30 LYS Chi-restraints excluded: chain B4 residue 44 CYS Chi-restraints excluded: chain B4 residue 60 GLU Chi-restraints excluded: chain B4 residue 65 LYS Chi-restraints excluded: chain B5 residue 53 GLU Chi-restraints excluded: chain B5 residue 73 ASP Chi-restraints excluded: chain B5 residue 83 ARG Chi-restraints excluded: chain B6 residue 58 ASN Chi-restraints excluded: chain B6 residue 66 ASP Chi-restraints excluded: chain B7 residue 34 ARG Chi-restraints excluded: chain B7 residue 86 SER Chi-restraints excluded: chain B8 residue 4 MET Chi-restraints excluded: chain B8 residue 28 TRP Chi-restraints excluded: chain B8 residue 44 CYS Chi-restraints excluded: chain B8 residue 60 GLU Chi-restraints excluded: chain B9 residue 48 VAL Chi-restraints excluded: chain B9 residue 53 GLU Chi-restraints excluded: chain B9 residue 66 ASP Chi-restraints excluded: chain B9 residue 83 ARG Chi-restraints excluded: chain B9 residue 94 LYS Chi-restraints excluded: chain CA residue 36 VAL Chi-restraints excluded: chain CA residue 48 VAL Chi-restraints excluded: chain CA residue 62 ARG Chi-restraints excluded: chain CA residue 66 ASP Chi-restraints excluded: chain CB residue 22 GLU Chi-restraints excluded: chain CB residue 47 THR Chi-restraints excluded: chain CC residue 4 MET Chi-restraints excluded: chain CC residue 30 LYS Chi-restraints excluded: chain CC residue 44 CYS Chi-restraints excluded: chain CD residue 53 GLU Chi-restraints excluded: chain CD residue 66 ASP Chi-restraints excluded: chain CD residue 69 GLU Chi-restraints excluded: chain CE residue 12 ILE Chi-restraints excluded: chain CE residue 36 VAL Chi-restraints excluded: chain CE residue 48 VAL Chi-restraints excluded: chain CF residue 34 ARG Chi-restraints excluded: chain CF residue 75 LEU Chi-restraints excluded: chain CF residue 86 SER Chi-restraints excluded: chain CG residue 28 TRP Chi-restraints excluded: chain CG residue 44 CYS Chi-restraints excluded: chain CH residue 53 GLU Chi-restraints excluded: chain CH residue 69 GLU Chi-restraints excluded: chain CI residue 36 VAL Chi-restraints excluded: chain CJ residue 34 ARG Chi-restraints excluded: chain CJ residue 75 LEU Chi-restraints excluded: chain CJ residue 86 SER Chi-restraints excluded: chain CK residue 28 TRP Chi-restraints excluded: chain CK residue 30 LYS Chi-restraints excluded: chain CL residue 53 GLU Chi-restraints excluded: chain CM residue 32 GLU Chi-restraints excluded: chain CM residue 36 VAL Chi-restraints excluded: chain CM residue 48 VAL Chi-restraints excluded: chain CM residue 58 ASN Chi-restraints excluded: chain CN residue 34 ARG Chi-restraints excluded: chain CN residue 75 LEU Chi-restraints excluded: chain CO residue 2 LYS Chi-restraints excluded: chain CO residue 4 MET Chi-restraints excluded: chain CO residue 28 TRP Chi-restraints excluded: chain CO residue 44 CYS Chi-restraints excluded: chain CP residue 48 VAL Chi-restraints excluded: chain CP residue 53 GLU Chi-restraints excluded: chain CQ residue 7 ILE Chi-restraints excluded: chain CQ residue 48 VAL Chi-restraints excluded: chain CR residue 11 MET Chi-restraints excluded: chain CR residue 34 ARG Chi-restraints excluded: chain CR residue 70 ARG Chi-restraints excluded: chain CR residue 86 SER Chi-restraints excluded: chain CS residue 4 MET Chi-restraints excluded: chain CS residue 19 MET Chi-restraints excluded: chain CS residue 28 TRP Chi-restraints excluded: chain CS residue 44 CYS Chi-restraints excluded: chain CS residue 60 GLU Chi-restraints excluded: chain CT residue 53 GLU Chi-restraints excluded: chain CT residue 69 GLU Chi-restraints excluded: chain CU residue 7 ILE Chi-restraints excluded: chain CU residue 11 MET Chi-restraints excluded: chain CU residue 48 VAL Chi-restraints excluded: chain CU residue 62 ARG Chi-restraints excluded: chain CU residue 94 LYS Chi-restraints excluded: chain CV residue 84 VAL Chi-restraints excluded: chain CW residue 2 LYS Chi-restraints excluded: chain CW residue 4 MET Chi-restraints excluded: chain CW residue 28 TRP Chi-restraints excluded: chain CW residue 30 LYS Chi-restraints excluded: chain CW residue 44 CYS Chi-restraints excluded: chain CX residue 48 VAL Chi-restraints excluded: chain CX residue 53 GLU Chi-restraints excluded: chain CX residue 69 GLU Chi-restraints excluded: chain CX residue 94 LYS Chi-restraints excluded: chain CY residue 48 VAL Chi-restraints excluded: chain CZ residue 86 SER Chi-restraints excluded: chain C0 residue 4 MET Chi-restraints excluded: chain C0 residue 28 TRP Chi-restraints excluded: chain C0 residue 30 LYS Chi-restraints excluded: chain C0 residue 44 CYS Chi-restraints excluded: chain C0 residue 60 GLU Chi-restraints excluded: chain C0 residue 65 LYS Chi-restraints excluded: chain C1 residue 53 GLU Chi-restraints excluded: chain C1 residue 69 GLU Chi-restraints excluded: chain C2 residue 48 VAL Chi-restraints excluded: chain C2 residue 58 ASN Chi-restraints excluded: chain C2 residue 66 ASP Chi-restraints excluded: chain C2 residue 94 LYS Chi-restraints excluded: chain C3 residue 34 ARG Chi-restraints excluded: chain C3 residue 86 SER Chi-restraints excluded: chain C4 residue 4 MET Chi-restraints excluded: chain C4 residue 44 CYS Chi-restraints excluded: chain C5 residue 48 VAL Chi-restraints excluded: chain C5 residue 53 GLU Chi-restraints excluded: chain C5 residue 66 ASP Chi-restraints excluded: chain C6 residue 48 VAL Chi-restraints excluded: chain C6 residue 66 ASP Chi-restraints excluded: chain C7 residue 47 THR Chi-restraints excluded: chain C7 residue 86 SER Chi-restraints excluded: chain C8 residue 4 MET Chi-restraints excluded: chain C8 residue 44 CYS Chi-restraints excluded: chain C9 residue 69 GLU Chi-restraints excluded: chain C9 residue 70 ARG Chi-restraints excluded: chain DA residue 94 LYS Chi-restraints excluded: chain DB residue 47 THR Chi-restraints excluded: chain DB residue 86 SER Chi-restraints excluded: chain DC residue 28 TRP Chi-restraints excluded: chain DC residue 44 CYS Chi-restraints excluded: chain DD residue 53 GLU Chi-restraints excluded: chain DD residue 69 GLU Chi-restraints excluded: chain DE residue 32 GLU Chi-restraints excluded: chain DE residue 36 VAL Chi-restraints excluded: chain DE residue 48 VAL Chi-restraints excluded: chain DF residue 34 ARG Chi-restraints excluded: chain DF residue 75 LEU Chi-restraints excluded: chain DF residue 86 SER Chi-restraints excluded: chain DG residue 4 MET Chi-restraints excluded: chain DG residue 28 TRP Chi-restraints excluded: chain DG residue 30 LYS Chi-restraints excluded: chain DG residue 44 CYS Chi-restraints excluded: chain DH residue 53 GLU Chi-restraints excluded: chain DH residue 70 ARG Chi-restraints excluded: chain DI residue 12 ILE Chi-restraints excluded: chain DI residue 36 VAL Chi-restraints excluded: chain DI residue 48 VAL Chi-restraints excluded: chain DJ residue 75 LEU Chi-restraints excluded: chain DK residue 28 TRP Chi-restraints excluded: chain DK residue 44 CYS Chi-restraints excluded: chain DL residue 53 GLU Chi-restraints excluded: chain DL residue 69 GLU Chi-restraints excluded: chain DM residue 36 VAL Chi-restraints excluded: chain DN residue 75 LEU Chi-restraints excluded: chain DO residue 4 MET Chi-restraints excluded: chain DP residue 53 GLU Chi-restraints excluded: chain DP residue 70 ARG Chi-restraints excluded: chain DQ residue 36 VAL Chi-restraints excluded: chain DR residue 47 THR Chi-restraints excluded: chain DR residue 86 SER Chi-restraints excluded: chain DS residue 4 MET Chi-restraints excluded: chain DS residue 28 TRP Chi-restraints excluded: chain DS residue 44 CYS Chi-restraints excluded: chain DS residue 60 GLU Chi-restraints excluded: chain DS residue 65 LYS Chi-restraints excluded: chain DT residue 53 GLU Chi-restraints excluded: chain DT residue 66 ASP Chi-restraints excluded: chain DT residue 73 ASP Chi-restraints excluded: chain DT residue 83 ARG Chi-restraints excluded: chain DU residue 48 VAL Chi-restraints excluded: chain DU residue 58 ASN Chi-restraints excluded: chain DU residue 66 ASP Chi-restraints excluded: chain DV residue 34 ARG Chi-restraints excluded: chain DW residue 4 MET Chi-restraints excluded: chain DW residue 44 CYS Chi-restraints excluded: chain DW residue 60 GLU Chi-restraints excluded: chain DW residue 65 LYS Chi-restraints excluded: chain DX residue 48 VAL Chi-restraints excluded: chain DX residue 53 GLU Chi-restraints excluded: chain DX residue 66 ASP Chi-restraints excluded: chain DX residue 83 ARG Chi-restraints excluded: chain DY residue 36 VAL Chi-restraints excluded: chain DY residue 48 VAL Chi-restraints excluded: chain DY residue 66 ASP Chi-restraints excluded: chain DZ residue 47 THR Chi-restraints excluded: chain DZ residue 86 SER Chi-restraints excluded: chain D0 residue 4 MET Chi-restraints excluded: chain D0 residue 44 CYS Chi-restraints excluded: chain D0 residue 60 GLU Chi-restraints excluded: chain D0 residue 65 LYS Chi-restraints excluded: chain D1 residue 7 ILE Chi-restraints excluded: chain D1 residue 53 GLU Chi-restraints excluded: chain D1 residue 73 ASP Chi-restraints excluded: chain D1 residue 83 ARG Chi-restraints excluded: chain D2 residue 48 VAL Chi-restraints excluded: chain D2 residue 58 ASN Chi-restraints excluded: chain D2 residue 66 ASP Chi-restraints excluded: chain D2 residue 94 LYS Chi-restraints excluded: chain D3 residue 34 ARG Chi-restraints excluded: chain D3 residue 86 SER Chi-restraints excluded: chain D4 residue 44 CYS Chi-restraints excluded: chain D4 residue 60 GLU Chi-restraints excluded: chain D4 residue 65 LYS Chi-restraints excluded: chain D5 residue 48 VAL Chi-restraints excluded: chain D5 residue 53 GLU Chi-restraints excluded: chain D5 residue 66 ASP Chi-restraints excluded: chain D6 residue 36 VAL Chi-restraints excluded: chain D6 residue 66 ASP Chi-restraints excluded: chain D7 residue 47 THR Chi-restraints excluded: chain D8 residue 4 MET Chi-restraints excluded: chain D8 residue 44 CYS Chi-restraints excluded: chain D9 residue 53 GLU Chi-restraints excluded: chain D9 residue 69 GLU Chi-restraints excluded: chain EA residue 36 VAL Chi-restraints excluded: chain EA residue 94 LYS Chi-restraints excluded: chain EB residue 47 THR Chi-restraints excluded: chain EB residue 86 SER Chi-restraints excluded: chain EC residue 28 TRP Chi-restraints excluded: chain ED residue 48 VAL Chi-restraints excluded: chain ED residue 53 GLU Chi-restraints excluded: chain ED residue 94 LYS Chi-restraints excluded: chain EE residue 7 ILE Chi-restraints excluded: chain EE residue 48 VAL Chi-restraints excluded: chain EF residue 58 ASN Chi-restraints excluded: chain EF residue 84 VAL Chi-restraints excluded: chain EF residue 86 SER Chi-restraints excluded: chain EG residue 2 LYS Chi-restraints excluded: chain EG residue 28 TRP Chi-restraints excluded: chain EG residue 44 CYS Chi-restraints excluded: chain EH residue 48 VAL Chi-restraints excluded: chain EH residue 53 GLU Chi-restraints excluded: chain EH residue 69 GLU Chi-restraints excluded: chain EH residue 94 LYS Chi-restraints excluded: chain EI residue 7 ILE Chi-restraints excluded: chain EI residue 48 VAL Chi-restraints excluded: chain EI residue 84 VAL Chi-restraints excluded: chain EI residue 94 LYS Chi-restraints excluded: chain EJ residue 86 SER Chi-restraints excluded: chain EJ residue 94 LYS Chi-restraints excluded: chain EK residue 28 TRP Chi-restraints excluded: chain EK residue 30 LYS Chi-restraints excluded: chain EK residue 44 CYS Chi-restraints excluded: chain EK residue 60 GLU Chi-restraints excluded: chain EK residue 65 LYS Chi-restraints excluded: chain EL residue 48 VAL Chi-restraints excluded: chain EL residue 53 GLU Chi-restraints excluded: chain EL residue 94 LYS Chi-restraints excluded: chain EM residue 7 ILE Chi-restraints excluded: chain EM residue 11 MET Chi-restraints excluded: chain EM residue 48 VAL Chi-restraints excluded: chain EM residue 94 LYS Chi-restraints excluded: chain EO residue 4 MET Chi-restraints excluded: chain EO residue 60 GLU Chi-restraints excluded: chain EO residue 65 LYS Chi-restraints excluded: chain EP residue 48 VAL Chi-restraints excluded: chain EP residue 53 GLU Chi-restraints excluded: chain EP residue 66 ASP Chi-restraints excluded: chain EP residue 94 LYS Chi-restraints excluded: chain EQ residue 12 ILE Chi-restraints excluded: chain EQ residue 48 VAL Chi-restraints excluded: chain EQ residue 66 ASP Chi-restraints excluded: chain ER residue 34 ARG Chi-restraints excluded: chain ES residue 4 MET Chi-restraints excluded: chain ES residue 44 CYS Chi-restraints excluded: chain ET residue 53 GLU Chi-restraints excluded: chain ET residue 70 ARG Chi-restraints excluded: chain EV residue 47 THR Chi-restraints excluded: chain EW residue 4 MET Chi-restraints excluded: chain EW residue 28 TRP Chi-restraints excluded: chain EW residue 44 CYS Chi-restraints excluded: chain EW residue 65 LYS Chi-restraints excluded: chain EX residue 53 GLU Chi-restraints excluded: chain EX residue 73 ASP Chi-restraints excluded: chain EY residue 48 VAL Chi-restraints excluded: chain EY residue 66 ASP Chi-restraints excluded: chain EY residue 94 LYS Chi-restraints excluded: chain EZ residue 22 GLU Chi-restraints excluded: chain EZ residue 34 ARG Chi-restraints excluded: chain EZ residue 86 SER Chi-restraints excluded: chain E0 residue 4 MET Chi-restraints excluded: chain E0 residue 44 CYS Chi-restraints excluded: chain E0 residue 51 LEU Chi-restraints excluded: chain E0 residue 81 ASN Chi-restraints excluded: chain E1 residue 53 GLU Chi-restraints excluded: chain E1 residue 66 ASP Chi-restraints excluded: chain E2 residue 12 ILE Chi-restraints excluded: chain E2 residue 36 VAL Chi-restraints excluded: chain E2 residue 48 VAL Chi-restraints excluded: chain E2 residue 66 ASP Chi-restraints excluded: chain E3 residue 47 THR Chi-restraints excluded: chain E3 residue 86 SER Chi-restraints excluded: chain E4 residue 4 MET Chi-restraints excluded: chain E4 residue 44 CYS Chi-restraints excluded: chain E5 residue 53 GLU Chi-restraints excluded: chain E7 residue 47 THR Chi-restraints excluded: chain E7 residue 86 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2100 random chunks: chunk 1879 optimal weight: 0.9990 chunk 1238 optimal weight: 20.0000 chunk 1994 optimal weight: 0.2980 chunk 1217 optimal weight: 0.0970 chunk 946 optimal weight: 9.9990 chunk 1386 optimal weight: 20.0000 chunk 2092 optimal weight: 2.9990 chunk 1925 optimal weight: 9.9990 chunk 1665 optimal weight: 8.9990 chunk 172 optimal weight: 10.0000 chunk 1286 optimal weight: 5.9990 overall best weight: 2.0784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 79 GLN B 79 GLN F 90 ASN I 79 GLN J 90 ASN M 79 GLN O 58 ASN Q 79 GLN S 58 ASN U 79 GLN W 58 ASN 0 58 ASN e 79 GLN i 36 GLN n 90 ASN q 79 GLN s 58 ASN u 79 GLN y 79 GLN z 90 ASN AA 58 ASN AB 58 ASN AC 79 GLN AD 90 ASN AG 79 GLN AK 36 GLN AM 58 ASN AO 79 GLN AP 90 ASN AS 21 HIS AS 36 GLN AX 90 ASN A4 79 GLN BC 36 GLN BG 79 GLN BH 90 ASN BJ 58 ASN BK 79 GLN BO 36 GLN BQ 58 ASN BS 79 GLN BT 90 ASN BW 79 GLN B0 79 GLN B1 90 ASN B4 79 GLN B8 36 GLN B8 79 GLN CC 79 GLN CE 58 ASN CI 58 ASN CL 79 HIS CM 58 ASN CW 81 ASN C0 79 GLN C6 58 ASN C8 79 GLN C9 90 ASN DG 79 GLN DI 58 ASN DK 79 GLN DM 58 ASN DO 79 GLN DP 90 ASN DR 58 ASN DS 79 GLN DW 21 HIS DW 36 GLN D0 79 GLN D4 21 HIS D4 36 GLN D8 79 GLN D9 79 HIS D9 90 ASN EG 81 ASN EK 21 HIS EO 21 HIS EO 36 GLN EQ 58 ASN ES 79 GLN ET 90 ASN EW 79 GLN E0 21 HIS E4 79 GLN E5 90 ASN Total number of N/Q/H flips: 85 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8615 moved from start: 0.2468 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 156540 Z= 0.208 Angle : 0.559 6.991 212400 Z= 0.295 Chirality : 0.042 0.147 25500 Planarity : 0.003 0.054 27960 Dihedral : 5.815 179.977 22860 Min Nonbonded Distance : 2.126 Molprobity Statistics. All-atom Clashscore : 9.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.85 % Favored : 99.15 % Rotamer: Outliers : 4.44 % Allowed : 23.80 % Favored : 71.75 % 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: 0.27 (0.06), residues: 20940 helix: 0.53 (0.06), residues: 7260 sheet: 1.25 (0.07), residues: 5040 loop : -0.72 (0.07), residues: 8640 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRPDG 28 HIS 0.006 0.001 HIS C 79 PHE 0.003 0.001 PHE r 40 TYR 0.009 0.001 TYR g 45 ARG 0.009 0.000 ARGDR 70 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 41880 Ramachandran restraints generated. 20940 Oldfield, 0 Emsley, 20940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 41880 Ramachandran restraints generated. 20940 Oldfield, 0 Emsley, 20940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4741 residues out of total 15300 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 680 poor density : 4061 time to evaluate : 10.976 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 4 MET cc_start: 0.8791 (OUTLIER) cc_final: 0.8271 (mmt) REVERT: C 53 GLU cc_start: 0.7791 (OUTLIER) cc_final: 0.7508 (pp20) REVERT: C 69 GLU cc_start: 0.6898 (OUTLIER) cc_final: 0.6648 (tm-30) REVERT: C 70 ARG cc_start: 0.6306 (OUTLIER) cc_final: 0.5706 (mpp-170) REVERT: C 73 ASP cc_start: 0.7421 (OUTLIER) cc_final: 0.7209 (m-30) REVERT: D 66 ASP cc_start: 0.7892 (OUTLIER) cc_final: 0.7399 (m-30) REVERT: D 94 LYS cc_start: 0.8048 (OUTLIER) cc_final: 0.7605 (mttp) REVERT: B 4 MET cc_start: 0.8753 (OUTLIER) cc_final: 0.7715 (mtt) REVERT: B 65 LYS cc_start: 0.7819 (OUTLIER) cc_final: 0.7542 (mptp) REVERT: F 69 GLU cc_start: 0.6776 (tm-30) cc_final: 0.6390 (tm-30) REVERT: H 62 ARG cc_start: 0.7733 (mtt90) cc_final: 0.7327 (mmp-170) REVERT: I 81 ASN cc_start: 0.7515 (OUTLIER) cc_final: 0.7205 (p0) REVERT: J 53 GLU cc_start: 0.7815 (OUTLIER) cc_final: 0.7547 (pp20) REVERT: J 73 ASP cc_start: 0.7326 (OUTLIER) cc_final: 0.7098 (m-30) REVERT: K 66 ASP cc_start: 0.7898 (OUTLIER) cc_final: 0.7398 (m-30) REVERT: K 94 LYS cc_start: 0.8049 (OUTLIER) cc_final: 0.7589 (mttp) REVERT: N 53 GLU cc_start: 0.7847 (OUTLIER) cc_final: 0.7575 (pp20) REVERT: O 94 LYS cc_start: 0.8027 (OUTLIER) cc_final: 0.7537 (mttp) REVERT: P 69 GLU cc_start: 0.7097 (pt0) cc_final: 0.6741 (pt0) REVERT: Q 4 MET cc_start: 0.8788 (OUTLIER) cc_final: 0.8556 (mtp) REVERT: Q 60 GLU cc_start: 0.8211 (OUTLIER) cc_final: 0.7957 (mt-10) REVERT: R 53 GLU cc_start: 0.7827 (OUTLIER) cc_final: 0.7523 (pp20) REVERT: R 69 GLU cc_start: 0.6819 (OUTLIER) cc_final: 0.6573 (tm-30) REVERT: V 62 ARG cc_start: 0.8774 (mtp-110) cc_final: 0.8393 (mtp-110) REVERT: V 89 GLU cc_start: 0.8239 (mm-30) cc_final: 0.7969 (mm-30) REVERT: W 69 GLU cc_start: 0.6622 (OUTLIER) cc_final: 0.6336 (tm-30) REVERT: Y 4 MET cc_start: 0.8813 (OUTLIER) cc_final: 0.8594 (mtp) REVERT: Y 79 GLN cc_start: 0.7480 (mm-40) cc_final: 0.7241 (mp10) REVERT: Z 53 GLU cc_start: 0.7811 (OUTLIER) cc_final: 0.7494 (pp20) REVERT: Z 69 GLU cc_start: 0.6846 (OUTLIER) cc_final: 0.6590 (tm-30) REVERT: 1 34 ARG cc_start: 0.8011 (OUTLIER) cc_final: 0.7385 (ptt90) REVERT: 2 4 MET cc_start: 0.8738 (OUTLIER) cc_final: 0.8431 (mtp) REVERT: 3 62 ARG cc_start: 0.8638 (mtp85) cc_final: 0.8263 (mtp85) REVERT: 4 94 LYS cc_start: 0.8024 (OUTLIER) cc_final: 0.7730 (mttm) REVERT: 5 89 GLU cc_start: 0.8018 (mm-30) cc_final: 0.7775 (mm-30) REVERT: 6 4 MET cc_start: 0.8714 (OUTLIER) cc_final: 0.8365 (mtp) REVERT: 7 83 ARG cc_start: 0.8122 (OUTLIER) cc_final: 0.7784 (ttm-80) REVERT: 8 7 ILE cc_start: 0.8263 (OUTLIER) cc_final: 0.7985 (pp) REVERT: a 4 MET cc_start: 0.8729 (OUTLIER) cc_final: 0.8362 (mtp) REVERT: b 69 GLU cc_start: 0.6975 (OUTLIER) cc_final: 0.6756 (tm-30) REVERT: d 69 GLU cc_start: 0.7126 (pt0) cc_final: 0.6856 (pt0) REVERT: f 53 GLU cc_start: 0.7830 (OUTLIER) cc_final: 0.7517 (pp20) REVERT: f 73 ASP cc_start: 0.7435 (OUTLIER) cc_final: 0.7216 (m-30) REVERT: g 66 ASP cc_start: 0.7874 (OUTLIER) cc_final: 0.7378 (m-30) REVERT: h 92 LEU cc_start: 0.8651 (mt) cc_final: 0.8419 (mt) REVERT: i 4 MET cc_start: 0.8867 (OUTLIER) cc_final: 0.8549 (mtp) REVERT: i 60 GLU cc_start: 0.8143 (OUTLIER) cc_final: 0.7839 (mt-10) REVERT: i 79 GLN cc_start: 0.7483 (mp10) cc_final: 0.7169 (mm110) REVERT: j 53 GLU cc_start: 0.7876 (OUTLIER) cc_final: 0.7610 (pp20) REVERT: j 83 ARG cc_start: 0.8083 (OUTLIER) cc_final: 0.7798 (ttm-80) REVERT: k 66 ASP cc_start: 0.7907 (OUTLIER) cc_final: 0.7555 (m-30) REVERT: l 69 GLU cc_start: 0.7187 (pt0) cc_final: 0.6761 (pt0) REVERT: m 4 MET cc_start: 0.8794 (OUTLIER) cc_final: 0.7764 (mtt) REVERT: m 28 TRP cc_start: 0.9246 (OUTLIER) cc_final: 0.8717 (p90) REVERT: n 69 GLU cc_start: 0.6875 (OUTLIER) cc_final: 0.6652 (tm-30) REVERT: n 70 ARG cc_start: 0.6586 (OUTLIER) cc_final: 0.6108 (ptt90) REVERT: p 62 ARG cc_start: 0.7669 (mtt90) cc_final: 0.7268 (mmp-170) REVERT: r 53 GLU cc_start: 0.7852 (OUTLIER) cc_final: 0.7496 (pp20) REVERT: t 34 ARG cc_start: 0.7997 (OUTLIER) cc_final: 0.7364 (ptt90) REVERT: u 4 MET cc_start: 0.8822 (OUTLIER) cc_final: 0.8597 (mtp) REVERT: u 60 GLU cc_start: 0.8188 (OUTLIER) cc_final: 0.7913 (mt-10) REVERT: x 34 ARG cc_start: 0.8043 (OUTLIER) cc_final: 0.7454 (ptt90) REVERT: y 4 MET cc_start: 0.8798 (OUTLIER) cc_final: 0.8562 (mtp) REVERT: z 53 GLU cc_start: 0.7830 (OUTLIER) cc_final: 0.7472 (pp20) REVERT: z 69 GLU cc_start: 0.6858 (OUTLIER) cc_final: 0.6621 (tm-30) REVERT: AB 34 ARG cc_start: 0.8028 (OUTLIER) cc_final: 0.7481 (ptt90) REVERT: AC 4 MET cc_start: 0.8770 (OUTLIER) cc_final: 0.7702 (mtt) REVERT: AD 69 GLU cc_start: 0.6711 (tm-30) cc_final: 0.6366 (tm-30) REVERT: AD 70 ARG cc_start: 0.6606 (OUTLIER) cc_final: 0.6151 (ptt90) REVERT: AF 62 ARG cc_start: 0.7704 (mtt90) cc_final: 0.7302 (mmp-170) REVERT: AG 4 MET cc_start: 0.8805 (OUTLIER) cc_final: 0.8294 (mmt) REVERT: AH 53 GLU cc_start: 0.7830 (OUTLIER) cc_final: 0.7540 (pp20) REVERT: AH 73 ASP cc_start: 0.7424 (OUTLIER) cc_final: 0.7213 (m-30) REVERT: AI 66 ASP cc_start: 0.7868 (OUTLIER) cc_final: 0.7378 (m-30) REVERT: AJ 7 ILE cc_start: 0.8605 (OUTLIER) cc_final: 0.8384 (pp) REVERT: AJ 69 GLU cc_start: 0.7061 (pt0) cc_final: 0.6755 (pt0) REVERT: AK 4 MET cc_start: 0.8880 (OUTLIER) cc_final: 0.7992 (mtt) REVERT: AK 79 GLN cc_start: 0.7445 (mp10) cc_final: 0.7125 (mm110) REVERT: AL 53 GLU cc_start: 0.7863 (OUTLIER) cc_final: 0.7600 (pp20) REVERT: AM 66 ASP cc_start: 0.7834 (OUTLIER) cc_final: 0.7522 (m-30) REVERT: AN 69 GLU cc_start: 0.7119 (pt0) cc_final: 0.6756 (pt0) REVERT: AO 60 GLU cc_start: 0.8283 (OUTLIER) cc_final: 0.8066 (mm-30) REVERT: AO 65 LYS cc_start: 0.7823 (OUTLIER) cc_final: 0.7560 (mptp) REVERT: AP 53 GLU cc_start: 0.7842 (OUTLIER) cc_final: 0.7551 (pp20) REVERT: AQ 66 ASP cc_start: 0.7859 (OUTLIER) cc_final: 0.7402 (m-30) REVERT: AS 4 MET cc_start: 0.8847 (OUTLIER) cc_final: 0.8551 (mtp) REVERT: AS 60 GLU cc_start: 0.8141 (OUTLIER) cc_final: 0.7830 (mt-10) REVERT: AT 53 GLU cc_start: 0.7861 (OUTLIER) cc_final: 0.7574 (pp20) REVERT: AT 83 ARG cc_start: 0.8162 (OUTLIER) cc_final: 0.7766 (ttt-90) REVERT: AU 62 ARG cc_start: 0.7734 (OUTLIER) cc_final: 0.7316 (mmp-170) REVERT: AU 66 ASP cc_start: 0.7939 (OUTLIER) cc_final: 0.7576 (m-30) REVERT: AV 69 GLU cc_start: 0.7087 (pt0) cc_final: 0.6735 (pt0) REVERT: AW 3 ILE cc_start: 0.8990 (mt) cc_final: 0.8789 (mm) REVERT: AW 4 MET cc_start: 0.8792 (OUTLIER) cc_final: 0.7770 (mtt) REVERT: AX 70 ARG cc_start: 0.6618 (OUTLIER) cc_final: 0.6180 (ptt90) REVERT: AY 66 ASP cc_start: 0.7949 (OUTLIER) cc_final: 0.7672 (m-30) REVERT: AZ 62 ARG cc_start: 0.7741 (mtt90) cc_final: 0.7357 (mmp-170) REVERT: A0 2 LYS cc_start: 0.8577 (OUTLIER) cc_final: 0.8328 (mttp) REVERT: A0 4 MET cc_start: 0.8727 (OUTLIER) cc_final: 0.8437 (mtp) REVERT: A0 79 GLN cc_start: 0.7529 (mm-40) cc_final: 0.7304 (mp10) REVERT: A1 53 GLU cc_start: 0.7766 (OUTLIER) cc_final: 0.7282 (pp20) REVERT: A2 7 ILE cc_start: 0.8234 (OUTLIER) cc_final: 0.7964 (pp) REVERT: A4 2 LYS cc_start: 0.8583 (OUTLIER) cc_final: 0.8336 (mttp) REVERT: A4 4 MET cc_start: 0.8738 (OUTLIER) cc_final: 0.8414 (mtp) REVERT: A4 60 GLU cc_start: 0.8113 (OUTLIER) cc_final: 0.7855 (mt-10) REVERT: A6 7 ILE cc_start: 0.8245 (OUTLIER) cc_final: 0.7958 (pp) REVERT: A6 94 LYS cc_start: 0.8027 (OUTLIER) cc_final: 0.7732 (mttm) REVERT: A7 89 GLU cc_start: 0.7787 (mm-30) cc_final: 0.7539 (mm-30) REVERT: A8 60 GLU cc_start: 0.8142 (OUTLIER) cc_final: 0.7874 (mt-10) REVERT: A8 65 LYS cc_start: 0.8298 (OUTLIER) cc_final: 0.7952 (tppp) REVERT: A9 69 GLU cc_start: 0.7014 (OUTLIER) cc_final: 0.6732 (tm-30) REVERT: A9 94 LYS cc_start: 0.8045 (OUTLIER) cc_final: 0.7289 (mptt) REVERT: BA 94 LYS cc_start: 0.7874 (OUTLIER) cc_final: 0.7660 (mttp) REVERT: BC 4 MET cc_start: 0.8848 (OUTLIER) cc_final: 0.8548 (mtp) REVERT: BC 30 LYS cc_start: 0.8032 (OUTLIER) cc_final: 0.7683 (pttt) REVERT: BD 53 GLU cc_start: 0.7873 (OUTLIER) cc_final: 0.7604 (pp20) REVERT: BF 69 GLU cc_start: 0.7153 (pt0) cc_final: 0.6803 (pt0) REVERT: BG 4 MET cc_start: 0.8765 (OUTLIER) cc_final: 0.7526 (mtt) REVERT: BG 30 LYS cc_start: 0.8151 (OUTLIER) cc_final: 0.7824 (ptmt) REVERT: BH 69 GLU cc_start: 0.6823 (tm-30) cc_final: 0.6450 (tm-30) REVERT: BJ 62 ARG cc_start: 0.7728 (mtt90) cc_final: 0.7342 (mmp-170) REVERT: BL 53 GLU cc_start: 0.7837 (OUTLIER) cc_final: 0.7546 (pp20) REVERT: BL 73 ASP cc_start: 0.7418 (OUTLIER) cc_final: 0.7216 (m-30) REVERT: BM 66 ASP cc_start: 0.7836 (OUTLIER) cc_final: 0.7385 (m-30) REVERT: BN 7 ILE cc_start: 0.8622 (OUTLIER) cc_final: 0.8399 (pp) REVERT: BO 4 MET cc_start: 0.8858 (mmt) cc_final: 0.8558 (mtp) REVERT: BO 60 GLU cc_start: 0.8177 (OUTLIER) cc_final: 0.7893 (mt-10) REVERT: BO 79 GLN cc_start: 0.7468 (mp10) cc_final: 0.7165 (mm110) REVERT: BP 53 GLU cc_start: 0.7891 (OUTLIER) cc_final: 0.7612 (pp20) REVERT: BQ 66 ASP cc_start: 0.7836 (OUTLIER) cc_final: 0.7514 (m-30) REVERT: BR 69 GLU cc_start: 0.7154 (pt0) cc_final: 0.6798 (pt0) REVERT: BS 3 ILE cc_start: 0.8997 (mt) cc_final: 0.8794 (mm) REVERT: BT 70 ARG cc_start: 0.6680 (OUTLIER) cc_final: 0.6211 (ptt90) REVERT: BV 62 ARG cc_start: 0.7714 (mtt90) cc_final: 0.7328 (mmp-170) REVERT: BW 60 GLU cc_start: 0.8304 (OUTLIER) cc_final: 0.8087 (mm-30) REVERT: BX 53 GLU cc_start: 0.7726 (OUTLIER) cc_final: 0.7437 (pp20) REVERT: BX 69 GLU cc_start: 0.6895 (OUTLIER) cc_final: 0.6666 (tm-30) REVERT: BX 70 ARG cc_start: 0.6265 (OUTLIER) cc_final: 0.5612 (mpp-170) REVERT: BY 66 ASP cc_start: 0.7862 (OUTLIER) cc_final: 0.7359 (m-30) REVERT: BY 94 LYS cc_start: 0.8065 (OUTLIER) cc_final: 0.7618 (mttp) REVERT: B0 4 MET cc_start: 0.8799 (OUTLIER) cc_final: 0.7759 (mtt) REVERT: B0 65 LYS cc_start: 0.7858 (mmtp) cc_final: 0.7591 (mptp) REVERT: B1 11 MET cc_start: 0.8972 (mtm) cc_final: 0.8748 (mtm) REVERT: B1 69 GLU cc_start: 0.6906 (OUTLIER) cc_final: 0.6643 (tm-30) REVERT: B1 70 ARG cc_start: 0.6660 (OUTLIER) cc_final: 0.6192 (ptt90) REVERT: B2 94 LYS cc_start: 0.7828 (OUTLIER) cc_final: 0.7318 (mttp) REVERT: B3 62 ARG cc_start: 0.7698 (mtt90) cc_final: 0.7311 (mmp-170) REVERT: B4 4 MET cc_start: 0.8772 (OUTLIER) cc_final: 0.8231 (mmt) REVERT: B4 60 GLU cc_start: 0.8291 (OUTLIER) cc_final: 0.8087 (mm-30) REVERT: B5 53 GLU cc_start: 0.7826 (OUTLIER) cc_final: 0.7528 (pp20) REVERT: B6 66 ASP cc_start: 0.7895 (OUTLIER) cc_final: 0.7384 (m-30) REVERT: B7 69 GLU cc_start: 0.7162 (pt0) cc_final: 0.6892 (pt0) REVERT: B8 4 MET cc_start: 0.8841 (OUTLIER) cc_final: 0.8510 (mtp) REVERT: B8 60 GLU cc_start: 0.8155 (OUTLIER) cc_final: 0.7830 (mt-10) REVERT: B8 79 GLN cc_start: 0.7408 (OUTLIER) cc_final: 0.7153 (mm110) REVERT: B9 53 GLU cc_start: 0.7859 (OUTLIER) cc_final: 0.7591 (pp20) REVERT: B9 94 LYS cc_start: 0.7913 (OUTLIER) cc_final: 0.7632 (mptt) REVERT: CB 69 GLU cc_start: 0.7122 (pt0) cc_final: 0.6728 (pt0) REVERT: CD 53 GLU cc_start: 0.7815 (OUTLIER) cc_final: 0.7498 (pp20) REVERT: CD 69 GLU cc_start: 0.6864 (OUTLIER) cc_final: 0.6633 (tm-30) REVERT: CF 34 ARG cc_start: 0.7987 (OUTLIER) cc_final: 0.7381 (ptt90) REVERT: CH 53 GLU cc_start: 0.7818 (OUTLIER) cc_final: 0.7499 (pp20) REVERT: CH 62 ARG cc_start: 0.8775 (mtp-110) cc_final: 0.8419 (mtp-110) REVERT: CH 69 GLU cc_start: 0.6860 (OUTLIER) cc_final: 0.6613 (tm-30) REVERT: CJ 34 ARG cc_start: 0.8048 (OUTLIER) cc_final: 0.7427 (ptt90) REVERT: CL 53 GLU cc_start: 0.7835 (OUTLIER) cc_final: 0.7476 (pp20) REVERT: CN 34 ARG cc_start: 0.8021 (OUTLIER) cc_final: 0.7495 (ptt90) REVERT: CO 2 LYS cc_start: 0.8593 (OUTLIER) cc_final: 0.8336 (mttp) REVERT: CO 4 MET cc_start: 0.8723 (OUTLIER) cc_final: 0.8382 (mtp) REVERT: CP 53 GLU cc_start: 0.7771 (OUTLIER) cc_final: 0.7308 (pp20) REVERT: CP 73 ASP cc_start: 0.7705 (m-30) cc_final: 0.7432 (m-30) REVERT: CQ 7 ILE cc_start: 0.8253 (OUTLIER) cc_final: 0.7972 (pp) REVERT: CS 4 MET cc_start: 0.8751 (OUTLIER) cc_final: 0.8423 (mtp) REVERT: CS 60 GLU cc_start: 0.8184 (OUTLIER) cc_final: 0.7894 (mt-10) REVERT: CT 69 GLU cc_start: 0.6954 (OUTLIER) cc_final: 0.6711 (tm-30) REVERT: CU 62 ARG cc_start: 0.7976 (OUTLIER) cc_final: 0.7623 (mmp-170) REVERT: CV 28 THR cc_start: 0.8836 (m) cc_final: 0.8555 (p) REVERT: CV 89 GLU cc_start: 0.8035 (mm-30) cc_final: 0.7824 (mm-30) REVERT: CW 2 LYS cc_start: 0.8557 (OUTLIER) cc_final: 0.8288 (mttp) REVERT: CW 4 MET cc_start: 0.8724 (OUTLIER) cc_final: 0.8403 (mtp) REVERT: CW 30 LYS cc_start: 0.8146 (OUTLIER) cc_final: 0.7920 (pttt) REVERT: CX 69 GLU cc_start: 0.6947 (OUTLIER) cc_final: 0.6681 (tm-30) REVERT: CX 89 GLU cc_start: 0.7935 (mm-30) cc_final: 0.7724 (mm-30) REVERT: CX 94 LYS cc_start: 0.7991 (OUTLIER) cc_final: 0.7367 (mptt) REVERT: CZ 89 GLU cc_start: 0.8033 (mm-30) cc_final: 0.7791 (mm-30) REVERT: C0 4 MET cc_start: 0.8788 (OUTLIER) cc_final: 0.8578 (mtp) REVERT: C0 60 GLU cc_start: 0.8272 (OUTLIER) cc_final: 0.8061 (mm-30) REVERT: C1 53 GLU cc_start: 0.7808 (OUTLIER) cc_final: 0.7517 (pp20) REVERT: C1 69 GLU cc_start: 0.6892 (OUTLIER) cc_final: 0.6688 (tm-30) REVERT: C2 66 ASP cc_start: 0.7884 (OUTLIER) cc_final: 0.7386 (m-30) REVERT: C2 94 LYS cc_start: 0.8065 (OUTLIER) cc_final: 0.7604 (mttp) REVERT: C3 70 ARG cc_start: 0.7222 (mtm110) cc_final: 0.6963 (mtm110) REVERT: C4 4 MET cc_start: 0.8823 (OUTLIER) cc_final: 0.8543 (mtp) REVERT: C4 79 GLN cc_start: 0.7495 (mp10) cc_final: 0.7175 (mm-40) REVERT: C5 53 GLU cc_start: 0.7894 (OUTLIER) cc_final: 0.7634 (pp20) REVERT: C6 66 ASP cc_start: 0.7839 (OUTLIER) cc_final: 0.7518 (m-30) REVERT: C7 69 GLU cc_start: 0.7213 (pt0) cc_final: 0.6797 (pt0) REVERT: C8 3 ILE cc_start: 0.8966 (mt) cc_final: 0.8740 (mm) REVERT: C8 4 MET cc_start: 0.8754 (OUTLIER) cc_final: 0.8483 (mtp) REVERT: C9 69 GLU cc_start: 0.6929 (OUTLIER) cc_final: 0.6650 (tm-30) REVERT: C9 70 ARG cc_start: 0.6638 (OUTLIER) cc_final: 0.6163 (ptt90) REVERT: DA 94 LYS cc_start: 0.7750 (OUTLIER) cc_final: 0.7274 (mttp) REVERT: DB 62 ARG cc_start: 0.7687 (mtt90) cc_final: 0.7307 (mmp-170) REVERT: DC 4 MET cc_start: 0.8814 (OUTLIER) cc_final: 0.8579 (mtp) REVERT: DD 53 GLU cc_start: 0.7806 (OUTLIER) cc_final: 0.7481 (pp20) REVERT: DD 62 ARG cc_start: 0.8759 (mtp-110) cc_final: 0.8441 (mtp-110) REVERT: DD 69 GLU cc_start: 0.6846 (OUTLIER) cc_final: 0.6583 (tm-30) REVERT: DE 62 ARG cc_start: 0.7863 (mtm-85) cc_final: 0.7570 (mmt180) REVERT: DG 4 MET cc_start: 0.8822 (OUTLIER) cc_final: 0.8585 (mtp) REVERT: DH 53 GLU cc_start: 0.7832 (OUTLIER) cc_final: 0.7521 (pp20) REVERT: DH 70 ARG cc_start: 0.6601 (OUTLIER) cc_final: 0.6358 (ptt90) REVERT: DL 53 GLU cc_start: 0.7828 (OUTLIER) cc_final: 0.7525 (pp20) REVERT: DL 69 GLU cc_start: 0.6818 (OUTLIER) cc_final: 0.6597 (tm-30) REVERT: DN 34 ARG cc_start: 0.7998 (OUTLIER) cc_final: 0.7380 (ptt90) REVERT: DO 4 MET cc_start: 0.8770 (OUTLIER) cc_final: 0.7734 (mtt) REVERT: DP 70 ARG cc_start: 0.6677 (OUTLIER) cc_final: 0.6214 (ptt90) REVERT: DR 62 ARG cc_start: 0.7691 (mtt90) cc_final: 0.7315 (mmp-170) REVERT: DR 69 GLU cc_start: 0.7395 (tt0) cc_final: 0.7171 (pt0) REVERT: DS 4 MET cc_start: 0.8797 (OUTLIER) cc_final: 0.8291 (mmt) REVERT: DS 60 GLU cc_start: 0.8310 (OUTLIER) cc_final: 0.8103 (mm-30) REVERT: DT 53 GLU cc_start: 0.7823 (OUTLIER) cc_final: 0.7558 (pp20) REVERT: DT 73 ASP cc_start: 0.7381 (OUTLIER) cc_final: 0.7168 (m-30) REVERT: DU 66 ASP cc_start: 0.7837 (OUTLIER) cc_final: 0.7384 (m-30) REVERT: DW 4 MET cc_start: 0.8874 (OUTLIER) cc_final: 0.8499 (mtp) REVERT: DW 60 GLU cc_start: 0.8125 (mm-30) cc_final: 0.7775 (mt-10) REVERT: DW 79 GLN cc_start: 0.7470 (mp10) cc_final: 0.7163 (mm110) REVERT: DX 53 GLU cc_start: 0.7869 (OUTLIER) cc_final: 0.7613 (pp20) REVERT: DX 83 ARG cc_start: 0.8147 (OUTLIER) cc_final: 0.7771 (ttt-90) REVERT: DY 66 ASP cc_start: 0.7827 (OUTLIER) cc_final: 0.7503 (m-30) REVERT: DZ 25 ASP cc_start: 0.8531 (t70) cc_final: 0.8293 (t70) REVERT: DZ 69 GLU cc_start: 0.7070 (pt0) cc_final: 0.6705 (pt0) REVERT: D0 4 MET cc_start: 0.8797 (OUTLIER) cc_final: 0.8292 (mmt) REVERT: D0 35 ARG cc_start: 0.8859 (mtt90) cc_final: 0.8631 (mtt90) REVERT: D0 60 GLU cc_start: 0.8289 (OUTLIER) cc_final: 0.8067 (mm-30) REVERT: D0 65 LYS cc_start: 0.7938 (OUTLIER) cc_final: 0.7681 (mptp) REVERT: D1 53 GLU cc_start: 0.7816 (OUTLIER) cc_final: 0.7513 (pp20) REVERT: D1 73 ASP cc_start: 0.7382 (OUTLIER) cc_final: 0.7172 (m-30) REVERT: D2 66 ASP cc_start: 0.7872 (OUTLIER) cc_final: 0.7383 (m-30) REVERT: D2 94 LYS cc_start: 0.8039 (OUTLIER) cc_final: 0.7595 (mttp) REVERT: D4 4 MET cc_start: 0.8838 (mmt) cc_final: 0.8532 (mtp) REVERT: D4 60 GLU cc_start: 0.8155 (OUTLIER) cc_final: 0.7840 (mt-10) REVERT: D4 79 GLN cc_start: 0.7457 (mp10) cc_final: 0.7154 (mm110) REVERT: D5 53 GLU cc_start: 0.7869 (OUTLIER) cc_final: 0.7616 (pp20) REVERT: D6 62 ARG cc_start: 0.7952 (mtm-85) cc_final: 0.7656 (mmp-170) REVERT: D8 4 MET cc_start: 0.8767 (OUTLIER) cc_final: 0.7714 (mtt) REVERT: D8 28 TRP cc_start: 0.9217 (OUTLIER) cc_final: 0.8752 (p90) REVERT: D9 69 GLU cc_start: 0.6962 (OUTLIER) cc_final: 0.6660 (tm-30) REVERT: D9 70 ARG cc_start: 0.6624 (OUTLIER) cc_final: 0.6183 (ptt90) REVERT: EA 94 LYS cc_start: 0.7689 (OUTLIER) cc_final: 0.7300 (mttp) REVERT: EB 62 ARG cc_start: 0.7712 (mtt90) cc_final: 0.7323 (mmp-170) REVERT: ED 53 GLU cc_start: 0.7828 (OUTLIER) cc_final: 0.7443 (pp20) REVERT: ED 73 ASP cc_start: 0.7768 (m-30) cc_final: 0.7530 (m-30) REVERT: ED 94 LYS cc_start: 0.7913 (OUTLIER) cc_final: 0.7134 (mptt) REVERT: EE 7 ILE cc_start: 0.8227 (OUTLIER) cc_final: 0.7941 (pp) REVERT: EF 62 ARG cc_start: 0.7698 (mtt90) cc_final: 0.7156 (mmp-170) REVERT: EF 89 GLU cc_start: 0.7924 (mm-30) cc_final: 0.7643 (mm-30) REVERT: EG 2 LYS cc_start: 0.8584 (OUTLIER) cc_final: 0.8325 (mttp) REVERT: EG 4 MET cc_start: 0.8705 (mmt) cc_final: 0.8378 (mtp) REVERT: EH 69 GLU cc_start: 0.7025 (OUTLIER) cc_final: 0.6751 (tm-30) REVERT: EH 94 LYS cc_start: 0.7948 (OUTLIER) cc_final: 0.7149 (mptt) REVERT: EJ 28 THR cc_start: 0.8825 (m) cc_final: 0.8569 (p) REVERT: EJ 89 GLU cc_start: 0.8073 (mm-30) cc_final: 0.7801 (mm-30) REVERT: EJ 94 LYS cc_start: 0.8460 (OUTLIER) cc_final: 0.7777 (mptt) REVERT: EK 60 GLU cc_start: 0.8178 (OUTLIER) cc_final: 0.7880 (mt-10) REVERT: EK 65 LYS cc_start: 0.8037 (OUTLIER) cc_final: 0.7771 (tptm) REVERT: EL 53 GLU cc_start: 0.7807 (OUTLIER) cc_final: 0.7425 (pp20) REVERT: EL 94 LYS cc_start: 0.7996 (OUTLIER) cc_final: 0.7239 (mptt) REVERT: EM 7 ILE cc_start: 0.8235 (OUTLIER) cc_final: 0.7948 (pp) REVERT: EM 94 LYS cc_start: 0.8149 (OUTLIER) cc_final: 0.7900 (mttp) REVERT: EN 89 GLU cc_start: 0.8106 (mm-30) cc_final: 0.7896 (mm-30) REVERT: EO 4 MET cc_start: 0.8854 (OUTLIER) cc_final: 0.8535 (mtp) REVERT: EO 60 GLU cc_start: 0.8160 (OUTLIER) cc_final: 0.7875 (mt-10) REVERT: EO 79 GLN cc_start: 0.7454 (mp10) cc_final: 0.7152 (mm-40) REVERT: EP 53 GLU cc_start: 0.7862 (OUTLIER) cc_final: 0.7614 (pp20) REVERT: EP 62 ARG cc_start: 0.8696 (mtp-110) cc_final: 0.8448 (mtp-110) REVERT: EP 94 LYS cc_start: 0.7939 (OUTLIER) cc_final: 0.7654 (mptt) REVERT: EQ 66 ASP cc_start: 0.7833 (OUTLIER) cc_final: 0.7510 (m-30) REVERT: ER 69 GLU cc_start: 0.7120 (pt0) cc_final: 0.6766 (pt0) REVERT: ET 11 MET cc_start: 0.8972 (mtm) cc_final: 0.8734 (mtm) REVERT: ET 70 ARG cc_start: 0.6604 (OUTLIER) cc_final: 0.6143 (ptt90) REVERT: ET 75 LEU cc_start: 0.8747 (mt) cc_final: 0.8468 (tt) REVERT: EV 62 ARG cc_start: 0.7722 (mtt90) cc_final: 0.7327 (mmp-170) REVERT: EW 4 MET cc_start: 0.8784 (OUTLIER) cc_final: 0.8267 (mmt) REVERT: EW 60 GLU cc_start: 0.8279 (OUTLIER) cc_final: 0.8057 (mm-30) REVERT: EW 65 LYS cc_start: 0.7802 (OUTLIER) cc_final: 0.7551 (mptp) REVERT: EX 53 GLU cc_start: 0.7810 (OUTLIER) cc_final: 0.7513 (pp20) REVERT: EY 66 ASP cc_start: 0.7846 (OUTLIER) cc_final: 0.7382 (m-30) REVERT: EY 94 LYS cc_start: 0.8049 (OUTLIER) cc_final: 0.7591 (mttp) REVERT: EZ 22 GLU cc_start: 0.8374 (OUTLIER) cc_final: 0.7705 (tm-30) REVERT: E0 4 MET cc_start: 0.8839 (OUTLIER) cc_final: 0.8504 (mtp) REVERT: E0 79 GLN cc_start: 0.7466 (mp10) cc_final: 0.7160 (mm110) REVERT: E0 81 ASN cc_start: 0.7686 (OUTLIER) cc_final: 0.7453 (p0) REVERT: E1 53 GLU cc_start: 0.7867 (OUTLIER) cc_final: 0.7577 (pp20) REVERT: E2 66 ASP cc_start: 0.7835 (OUTLIER) cc_final: 0.7516 (m-30) REVERT: E4 3 ILE cc_start: 0.8973 (mt) cc_final: 0.8753 (mm) REVERT: E4 4 MET cc_start: 0.8755 (OUTLIER) cc_final: 0.8487 (mtp) REVERT: E5 70 ARG cc_start: 0.6652 (OUTLIER) cc_final: 0.6196 (ptt90) REVERT: E7 62 ARG cc_start: 0.7728 (mtt90) cc_final: 0.7325 (mmp-170) outliers start: 680 outliers final: 337 residues processed: 4351 average time/residue: 2.4032 time to fit residues: 14180.7764 Evaluate side-chains 4561 residues out of total 15300 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 559 poor density : 4002 time to evaluate : 10.915 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 MET Chi-restraints excluded: chain A residue 28 TRP Chi-restraints excluded: chain A residue 44 CYS Chi-restraints excluded: chain C residue 53 GLU Chi-restraints excluded: chain C residue 69 GLU Chi-restraints excluded: chain C residue 70 ARG Chi-restraints excluded: chain C residue 73 ASP Chi-restraints excluded: chain D residue 48 VAL Chi-restraints excluded: chain D residue 58 ASN Chi-restraints excluded: chain D residue 66 ASP Chi-restraints excluded: chain D residue 94 LYS Chi-restraints excluded: chain E residue 34 ARG Chi-restraints excluded: chain E residue 86 SER Chi-restraints excluded: chain B residue 4 MET Chi-restraints excluded: chain B residue 65 LYS Chi-restraints excluded: chain G residue 84 VAL Chi-restraints excluded: chain H residue 47 THR Chi-restraints excluded: chain H residue 86 SER Chi-restraints excluded: chain I residue 28 TRP Chi-restraints excluded: chain I residue 44 CYS Chi-restraints excluded: chain I residue 81 ASN Chi-restraints excluded: chain J residue 53 GLU Chi-restraints excluded: chain J residue 73 ASP Chi-restraints excluded: chain K residue 48 VAL Chi-restraints excluded: chain K residue 58 ASN Chi-restraints excluded: chain K residue 66 ASP Chi-restraints excluded: chain K residue 94 LYS Chi-restraints excluded: chain L residue 34 ARG Chi-restraints excluded: chain L residue 70 ARG Chi-restraints excluded: chain L residue 86 SER Chi-restraints excluded: chain M residue 44 CYS Chi-restraints excluded: chain N residue 48 VAL Chi-restraints excluded: chain N residue 53 GLU Chi-restraints excluded: chain O residue 48 VAL Chi-restraints excluded: chain O residue 94 LYS Chi-restraints excluded: chain P residue 47 THR Chi-restraints excluded: chain P residue 86 SER Chi-restraints excluded: chain Q residue 4 MET Chi-restraints excluded: chain Q residue 28 TRP Chi-restraints excluded: chain Q residue 30 LYS Chi-restraints excluded: chain Q residue 60 GLU Chi-restraints excluded: chain R residue 53 GLU Chi-restraints excluded: chain R residue 69 GLU Chi-restraints excluded: chain S residue 36 VAL Chi-restraints excluded: chain T residue 75 LEU Chi-restraints excluded: chain U residue 30 LYS Chi-restraints excluded: chain U residue 44 CYS Chi-restraints excluded: chain W residue 36 VAL Chi-restraints excluded: chain W residue 69 GLU Chi-restraints excluded: chain X residue 75 LEU Chi-restraints excluded: chain X residue 86 SER Chi-restraints excluded: chain Y residue 4 MET Chi-restraints excluded: chain Y residue 28 TRP Chi-restraints excluded: chain Y residue 44 CYS Chi-restraints excluded: chain Z residue 53 GLU Chi-restraints excluded: chain Z residue 69 GLU Chi-restraints excluded: chain 0 residue 32 GLU Chi-restraints excluded: chain 0 residue 36 VAL Chi-restraints excluded: chain 0 residue 48 VAL Chi-restraints excluded: chain 1 residue 34 ARG Chi-restraints excluded: chain 1 residue 75 LEU Chi-restraints excluded: chain 2 residue 4 MET Chi-restraints excluded: chain 2 residue 28 TRP Chi-restraints excluded: chain 2 residue 44 CYS Chi-restraints excluded: chain 2 residue 60 GLU Chi-restraints excluded: chain 4 residue 7 ILE Chi-restraints excluded: chain 4 residue 48 VAL Chi-restraints excluded: chain 4 residue 94 LYS Chi-restraints excluded: chain 6 residue 4 MET Chi-restraints excluded: chain 6 residue 28 TRP Chi-restraints excluded: chain 6 residue 44 CYS Chi-restraints excluded: chain 7 residue 48 VAL Chi-restraints excluded: chain 7 residue 83 ARG Chi-restraints excluded: chain 8 residue 7 ILE Chi-restraints excluded: chain 8 residue 48 VAL Chi-restraints excluded: chain 9 residue 34 ARG Chi-restraints excluded: chain 9 residue 75 LEU Chi-restraints excluded: chain 9 residue 86 SER Chi-restraints excluded: chain a residue 4 MET Chi-restraints excluded: chain a residue 28 TRP Chi-restraints excluded: chain a residue 44 CYS Chi-restraints excluded: chain b residue 69 GLU Chi-restraints excluded: chain c residue 7 ILE Chi-restraints excluded: chain c residue 48 VAL Chi-restraints excluded: chain d residue 75 LEU Chi-restraints excluded: chain d residue 86 SER Chi-restraints excluded: chain e residue 44 CYS Chi-restraints excluded: chain f residue 53 GLU Chi-restraints excluded: chain f residue 73 ASP Chi-restraints excluded: chain g residue 48 VAL Chi-restraints excluded: chain g residue 58 ASN Chi-restraints excluded: chain g residue 66 ASP Chi-restraints excluded: chain h residue 34 ARG Chi-restraints excluded: chain h residue 86 SER Chi-restraints excluded: chain i residue 4 MET Chi-restraints excluded: chain i residue 44 CYS Chi-restraints excluded: chain i residue 60 GLU Chi-restraints excluded: chain j residue 48 VAL Chi-restraints excluded: chain j residue 53 GLU Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 83 ARG Chi-restraints excluded: chain k residue 36 VAL Chi-restraints excluded: chain k residue 48 VAL Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain l residue 86 SER Chi-restraints excluded: chain m residue 4 MET Chi-restraints excluded: chain m residue 28 TRP Chi-restraints excluded: chain m residue 44 CYS Chi-restraints excluded: chain n residue 69 GLU Chi-restraints excluded: chain n residue 70 ARG Chi-restraints excluded: chain p residue 47 THR Chi-restraints excluded: chain p residue 86 SER Chi-restraints excluded: chain q residue 44 CYS Chi-restraints excluded: chain r residue 53 GLU Chi-restraints excluded: chain r residue 66 ASP Chi-restraints excluded: chain s residue 48 VAL Chi-restraints excluded: chain t residue 34 ARG Chi-restraints excluded: chain t residue 75 LEU Chi-restraints excluded: chain t residue 86 SER Chi-restraints excluded: chain u residue 4 MET Chi-restraints excluded: chain u residue 28 TRP Chi-restraints excluded: chain u residue 44 CYS Chi-restraints excluded: chain u residue 51 LEU Chi-restraints excluded: chain u residue 60 GLU Chi-restraints excluded: chain w residue 32 GLU Chi-restraints excluded: chain w residue 36 VAL Chi-restraints excluded: chain x residue 34 ARG Chi-restraints excluded: chain x residue 75 LEU Chi-restraints excluded: chain x residue 86 SER Chi-restraints excluded: chain y residue 4 MET Chi-restraints excluded: chain y residue 28 TRP Chi-restraints excluded: chain y residue 44 CYS Chi-restraints excluded: chain z residue 53 GLU Chi-restraints excluded: chain z residue 69 GLU Chi-restraints excluded: chain AA residue 36 VAL Chi-restraints excluded: chain AB residue 34 ARG Chi-restraints excluded: chain AB residue 75 LEU Chi-restraints excluded: chain AC residue 4 MET Chi-restraints excluded: chain AD residue 53 GLU Chi-restraints excluded: chain AD residue 70 ARG Chi-restraints excluded: chain AE residue 36 VAL Chi-restraints excluded: chain AF residue 47 THR Chi-restraints excluded: chain AF residue 86 SER Chi-restraints excluded: chain AG residue 4 MET Chi-restraints excluded: chain AG residue 30 LYS Chi-restraints excluded: chain AG residue 44 CYS Chi-restraints excluded: chain AH residue 53 GLU Chi-restraints excluded: chain AH residue 73 ASP Chi-restraints excluded: chain AH residue 83 ARG Chi-restraints excluded: chain AI residue 48 VAL Chi-restraints excluded: chain AI residue 58 ASN Chi-restraints excluded: chain AI residue 66 ASP Chi-restraints excluded: chain AJ residue 7 ILE Chi-restraints excluded: chain AJ residue 34 ARG Chi-restraints excluded: chain AJ residue 86 SER Chi-restraints excluded: chain AK residue 4 MET Chi-restraints excluded: chain AK residue 44 CYS Chi-restraints excluded: chain AL residue 48 VAL Chi-restraints excluded: chain AL residue 53 GLU Chi-restraints excluded: chain AL residue 66 ASP Chi-restraints excluded: chain AL residue 75 LEU Chi-restraints excluded: chain AM residue 36 VAL Chi-restraints excluded: chain AM residue 48 VAL Chi-restraints excluded: chain AM residue 66 ASP Chi-restraints excluded: chain AN residue 47 THR Chi-restraints excluded: chain AN residue 86 SER Chi-restraints excluded: chain AO residue 28 TRP Chi-restraints excluded: chain AO residue 60 GLU Chi-restraints excluded: chain AO residue 65 LYS Chi-restraints excluded: chain AP residue 53 GLU Chi-restraints excluded: chain AP residue 66 ASP Chi-restraints excluded: chain AQ residue 48 VAL Chi-restraints excluded: chain AQ residue 58 ASN Chi-restraints excluded: chain AQ residue 66 ASP Chi-restraints excluded: chain AR residue 34 ARG Chi-restraints excluded: chain AS residue 4 MET Chi-restraints excluded: chain AS residue 44 CYS Chi-restraints excluded: chain AS residue 60 GLU Chi-restraints excluded: chain AT residue 48 VAL Chi-restraints excluded: chain AT residue 53 GLU Chi-restraints excluded: chain AT residue 66 ASP Chi-restraints excluded: chain AT residue 83 ARG Chi-restraints excluded: chain AU residue 36 VAL Chi-restraints excluded: chain AU residue 48 VAL Chi-restraints excluded: chain AU residue 62 ARG Chi-restraints excluded: chain AU residue 66 ASP Chi-restraints excluded: chain AV residue 47 THR Chi-restraints excluded: chain AV residue 86 SER Chi-restraints excluded: chain AW residue 4 MET Chi-restraints excluded: chain AW residue 44 CYS Chi-restraints excluded: chain AX residue 53 GLU Chi-restraints excluded: chain AX residue 70 ARG Chi-restraints excluded: chain AY residue 66 ASP Chi-restraints excluded: chain AZ residue 47 THR Chi-restraints excluded: chain AZ residue 86 SER Chi-restraints excluded: chain A0 residue 2 LYS Chi-restraints excluded: chain A0 residue 4 MET Chi-restraints excluded: chain A0 residue 28 TRP Chi-restraints excluded: chain A0 residue 44 CYS Chi-restraints excluded: chain A1 residue 48 VAL Chi-restraints excluded: chain A1 residue 53 GLU Chi-restraints excluded: chain A2 residue 7 ILE Chi-restraints excluded: chain A2 residue 48 VAL Chi-restraints excluded: chain A4 residue 2 LYS Chi-restraints excluded: chain A4 residue 4 MET Chi-restraints excluded: chain A4 residue 28 TRP Chi-restraints excluded: chain A4 residue 44 CYS Chi-restraints excluded: chain A4 residue 60 GLU Chi-restraints excluded: chain A4 residue 65 LYS Chi-restraints excluded: chain A6 residue 7 ILE Chi-restraints excluded: chain A6 residue 48 VAL Chi-restraints excluded: chain A6 residue 94 LYS Chi-restraints excluded: chain A7 residue 34 ARG Chi-restraints excluded: chain A7 residue 86 SER Chi-restraints excluded: chain A8 residue 28 TRP Chi-restraints excluded: chain A8 residue 44 CYS Chi-restraints excluded: chain A8 residue 60 GLU Chi-restraints excluded: chain A8 residue 65 LYS Chi-restraints excluded: chain A9 residue 48 VAL Chi-restraints excluded: chain A9 residue 69 GLU Chi-restraints excluded: chain A9 residue 94 LYS Chi-restraints excluded: chain BA residue 7 ILE Chi-restraints excluded: chain BA residue 48 VAL Chi-restraints excluded: chain BA residue 94 LYS Chi-restraints excluded: chain BB residue 75 LEU Chi-restraints excluded: chain BB residue 86 SER Chi-restraints excluded: chain BC residue 4 MET Chi-restraints excluded: chain BC residue 30 LYS Chi-restraints excluded: chain BC residue 44 CYS Chi-restraints excluded: chain BD residue 48 VAL Chi-restraints excluded: chain BD residue 53 GLU Chi-restraints excluded: chain BD residue 66 ASP Chi-restraints excluded: chain BE residue 36 VAL Chi-restraints excluded: chain BE residue 48 VAL Chi-restraints excluded: chain BF residue 47 THR Chi-restraints excluded: chain BG residue 4 MET Chi-restraints excluded: chain BG residue 30 LYS Chi-restraints excluded: chain BG residue 44 CYS Chi-restraints excluded: chain BH residue 53 GLU Chi-restraints excluded: chain BJ residue 47 THR Chi-restraints excluded: chain BJ residue 86 SER Chi-restraints excluded: chain BK residue 30 LYS Chi-restraints excluded: chain BK residue 44 CYS Chi-restraints excluded: chain BL residue 53 GLU Chi-restraints excluded: chain BL residue 73 ASP Chi-restraints excluded: chain BM residue 48 VAL Chi-restraints excluded: chain BM residue 58 ASN Chi-restraints excluded: chain BM residue 66 ASP Chi-restraints excluded: chain BN residue 7 ILE Chi-restraints excluded: chain BN residue 34 ARG Chi-restraints excluded: chain BN residue 86 SER Chi-restraints excluded: chain BO residue 44 CYS Chi-restraints excluded: chain BO residue 60 GLU Chi-restraints excluded: chain BO residue 81 ASN Chi-restraints excluded: chain BP residue 48 VAL Chi-restraints excluded: chain BP residue 53 GLU Chi-restraints excluded: chain BP residue 66 ASP Chi-restraints excluded: chain BQ residue 36 VAL Chi-restraints excluded: chain BQ residue 48 VAL Chi-restraints excluded: chain BQ residue 66 ASP Chi-restraints excluded: chain BR residue 47 THR Chi-restraints excluded: chain BR residue 86 SER Chi-restraints excluded: chain BS residue 44 CYS Chi-restraints excluded: chain BT residue 53 GLU Chi-restraints excluded: chain BT residue 70 ARG Chi-restraints excluded: chain BV residue 47 THR Chi-restraints excluded: chain BV residue 86 SER Chi-restraints excluded: chain BW residue 28 TRP Chi-restraints excluded: chain BW residue 30 LYS Chi-restraints excluded: chain BW residue 44 CYS Chi-restraints excluded: chain BW residue 60 GLU Chi-restraints excluded: chain BX residue 53 GLU Chi-restraints excluded: chain BX residue 69 GLU Chi-restraints excluded: chain BX residue 70 ARG Chi-restraints excluded: chain BY residue 48 VAL Chi-restraints excluded: chain BY residue 58 ASN Chi-restraints excluded: chain BY residue 66 ASP Chi-restraints excluded: chain BY residue 94 LYS Chi-restraints excluded: chain BZ residue 34 ARG Chi-restraints excluded: chain BZ residue 86 SER Chi-restraints excluded: chain B0 residue 4 MET Chi-restraints excluded: chain B0 residue 44 CYS Chi-restraints excluded: chain B1 residue 53 GLU Chi-restraints excluded: chain B1 residue 69 GLU Chi-restraints excluded: chain B1 residue 70 ARG Chi-restraints excluded: chain B2 residue 12 ILE Chi-restraints excluded: chain B2 residue 84 VAL Chi-restraints excluded: chain B2 residue 94 LYS Chi-restraints excluded: chain B3 residue 47 THR Chi-restraints excluded: chain B3 residue 86 SER Chi-restraints excluded: chain B4 residue 4 MET Chi-restraints excluded: chain B4 residue 28 TRP Chi-restraints excluded: chain B4 residue 30 LYS Chi-restraints excluded: chain B4 residue 44 CYS Chi-restraints excluded: chain B4 residue 60 GLU Chi-restraints excluded: chain B5 residue 53 GLU Chi-restraints excluded: chain B5 residue 83 ARG Chi-restraints excluded: chain B6 residue 66 ASP Chi-restraints excluded: chain B7 residue 34 ARG Chi-restraints excluded: chain B7 residue 86 SER Chi-restraints excluded: chain B8 residue 4 MET Chi-restraints excluded: chain B8 residue 28 TRP Chi-restraints excluded: chain B8 residue 44 CYS Chi-restraints excluded: chain B8 residue 60 GLU Chi-restraints excluded: chain B8 residue 79 GLN Chi-restraints excluded: chain B9 residue 48 VAL Chi-restraints excluded: chain B9 residue 53 GLU Chi-restraints excluded: chain B9 residue 66 ASP Chi-restraints excluded: chain B9 residue 94 LYS Chi-restraints excluded: chain CA residue 36 VAL Chi-restraints excluded: chain CA residue 48 VAL Chi-restraints excluded: chain CB residue 47 THR Chi-restraints excluded: chain CC residue 30 LYS Chi-restraints excluded: chain CC residue 44 CYS Chi-restraints excluded: chain CD residue 53 GLU Chi-restraints excluded: chain CD residue 66 ASP Chi-restraints excluded: chain CD residue 69 GLU Chi-restraints excluded: chain CE residue 12 ILE Chi-restraints excluded: chain CE residue 36 VAL Chi-restraints excluded: chain CE residue 48 VAL Chi-restraints excluded: chain CF residue 34 ARG Chi-restraints excluded: chain CF residue 75 LEU Chi-restraints excluded: chain CF residue 86 SER Chi-restraints excluded: chain CG residue 28 TRP Chi-restraints excluded: chain CG residue 30 LYS Chi-restraints excluded: chain CG residue 44 CYS Chi-restraints excluded: chain CH residue 53 GLU Chi-restraints excluded: chain CH residue 69 GLU Chi-restraints excluded: chain CI residue 36 VAL Chi-restraints excluded: chain CJ residue 34 ARG Chi-restraints excluded: chain CJ residue 75 LEU Chi-restraints excluded: chain CJ residue 86 SER Chi-restraints excluded: chain CK residue 28 TRP Chi-restraints excluded: chain CK residue 44 CYS Chi-restraints excluded: chain CL residue 53 GLU Chi-restraints excluded: chain CM residue 32 GLU Chi-restraints excluded: chain CM residue 36 VAL Chi-restraints excluded: chain CM residue 48 VAL Chi-restraints excluded: chain CN residue 34 ARG Chi-restraints excluded: chain CN residue 75 LEU Chi-restraints excluded: chain CO residue 2 LYS Chi-restraints excluded: chain CO residue 4 MET Chi-restraints excluded: chain CO residue 28 TRP Chi-restraints excluded: chain CO residue 44 CYS Chi-restraints excluded: chain CP residue 48 VAL Chi-restraints excluded: chain CP residue 53 GLU Chi-restraints excluded: chain CQ residue 7 ILE Chi-restraints excluded: chain CQ residue 48 VAL Chi-restraints excluded: chain CR residue 34 ARG Chi-restraints excluded: chain CR residue 86 SER Chi-restraints excluded: chain CS residue 4 MET Chi-restraints excluded: chain CS residue 19 MET Chi-restraints excluded: chain CS residue 28 TRP Chi-restraints excluded: chain CS residue 44 CYS Chi-restraints excluded: chain CS residue 60 GLU Chi-restraints excluded: chain CT residue 69 GLU Chi-restraints excluded: chain CU residue 7 ILE Chi-restraints excluded: chain CU residue 11 MET Chi-restraints excluded: chain CU residue 48 VAL Chi-restraints excluded: chain CU residue 62 ARG Chi-restraints excluded: chain CV residue 84 VAL Chi-restraints excluded: chain CW residue 2 LYS Chi-restraints excluded: chain CW residue 4 MET Chi-restraints excluded: chain CW residue 28 TRP Chi-restraints excluded: chain CW residue 30 LYS Chi-restraints excluded: chain CW residue 44 CYS Chi-restraints excluded: chain CX residue 48 VAL Chi-restraints excluded: chain CX residue 69 GLU Chi-restraints excluded: chain CX residue 94 LYS Chi-restraints excluded: chain CY residue 48 VAL Chi-restraints excluded: chain CZ residue 86 SER Chi-restraints excluded: chain C0 residue 4 MET Chi-restraints excluded: chain C0 residue 28 TRP Chi-restraints excluded: chain C0 residue 30 LYS Chi-restraints excluded: chain C0 residue 44 CYS Chi-restraints excluded: chain C0 residue 60 GLU Chi-restraints excluded: chain C1 residue 53 GLU Chi-restraints excluded: chain C1 residue 69 GLU Chi-restraints excluded: chain C2 residue 48 VAL Chi-restraints excluded: chain C2 residue 58 ASN Chi-restraints excluded: chain C2 residue 66 ASP Chi-restraints excluded: chain C2 residue 94 LYS Chi-restraints excluded: chain C3 residue 34 ARG Chi-restraints excluded: chain C3 residue 86 SER Chi-restraints excluded: chain C4 residue 4 MET Chi-restraints excluded: chain C4 residue 44 CYS Chi-restraints excluded: chain C5 residue 48 VAL Chi-restraints excluded: chain C5 residue 53 GLU Chi-restraints excluded: chain C5 residue 66 ASP Chi-restraints excluded: chain C6 residue 48 VAL Chi-restraints excluded: chain C6 residue 66 ASP Chi-restraints excluded: chain C7 residue 47 THR Chi-restraints excluded: chain C7 residue 86 SER Chi-restraints excluded: chain C8 residue 4 MET Chi-restraints excluded: chain C8 residue 44 CYS Chi-restraints excluded: chain C9 residue 69 GLU Chi-restraints excluded: chain C9 residue 70 ARG Chi-restraints excluded: chain DA residue 94 LYS Chi-restraints excluded: chain DB residue 47 THR Chi-restraints excluded: chain DB residue 86 SER Chi-restraints excluded: chain DC residue 4 MET Chi-restraints excluded: chain DC residue 28 TRP Chi-restraints excluded: chain DC residue 44 CYS Chi-restraints excluded: chain DD residue 53 GLU Chi-restraints excluded: chain DD residue 69 GLU Chi-restraints excluded: chain DE residue 32 GLU Chi-restraints excluded: chain DE residue 36 VAL Chi-restraints excluded: chain DE residue 48 VAL Chi-restraints excluded: chain DF residue 75 LEU Chi-restraints excluded: chain DF residue 86 SER Chi-restraints excluded: chain DG residue 4 MET Chi-restraints excluded: chain DG residue 28 TRP Chi-restraints excluded: chain DG residue 44 CYS Chi-restraints excluded: chain DH residue 53 GLU Chi-restraints excluded: chain DH residue 70 ARG Chi-restraints excluded: chain DI residue 12 ILE Chi-restraints excluded: chain DI residue 32 GLU Chi-restraints excluded: chain DI residue 36 VAL Chi-restraints excluded: chain DI residue 48 VAL Chi-restraints excluded: chain DJ residue 75 LEU Chi-restraints excluded: chain DK residue 28 TRP Chi-restraints excluded: chain DK residue 44 CYS Chi-restraints excluded: chain DL residue 53 GLU Chi-restraints excluded: chain DL residue 69 GLU Chi-restraints excluded: chain DM residue 11 MET Chi-restraints excluded: chain DM residue 36 VAL Chi-restraints excluded: chain DN residue 34 ARG Chi-restraints excluded: chain DN residue 75 LEU Chi-restraints excluded: chain DO residue 4 MET Chi-restraints excluded: chain DO residue 44 CYS Chi-restraints excluded: chain DP residue 53 GLU Chi-restraints excluded: chain DP residue 70 ARG Chi-restraints excluded: chain DR residue 47 THR Chi-restraints excluded: chain DR residue 86 SER Chi-restraints excluded: chain DS residue 4 MET Chi-restraints excluded: chain DS residue 28 TRP Chi-restraints excluded: chain DS residue 44 CYS Chi-restraints excluded: chain DS residue 60 GLU Chi-restraints excluded: chain DT residue 53 GLU Chi-restraints excluded: chain DT residue 66 ASP Chi-restraints excluded: chain DT residue 73 ASP Chi-restraints excluded: chain DT residue 83 ARG Chi-restraints excluded: chain DU residue 48 VAL Chi-restraints excluded: chain DU residue 58 ASN Chi-restraints excluded: chain DU residue 66 ASP Chi-restraints excluded: chain DV residue 34 ARG Chi-restraints excluded: chain DW residue 4 MET Chi-restraints excluded: chain DW residue 44 CYS Chi-restraints excluded: chain DW residue 65 LYS Chi-restraints excluded: chain DX residue 48 VAL Chi-restraints excluded: chain DX residue 53 GLU Chi-restraints excluded: chain DX residue 66 ASP Chi-restraints excluded: chain DX residue 83 ARG Chi-restraints excluded: chain DY residue 36 VAL Chi-restraints excluded: chain DY residue 48 VAL Chi-restraints excluded: chain DY residue 66 ASP Chi-restraints excluded: chain DZ residue 47 THR Chi-restraints excluded: chain D0 residue 4 MET Chi-restraints excluded: chain D0 residue 44 CYS Chi-restraints excluded: chain D0 residue 60 GLU Chi-restraints excluded: chain D0 residue 65 LYS Chi-restraints excluded: chain D1 residue 53 GLU Chi-restraints excluded: chain D1 residue 73 ASP Chi-restraints excluded: chain D1 residue 83 ARG Chi-restraints excluded: chain D2 residue 48 VAL Chi-restraints excluded: chain D2 residue 58 ASN Chi-restraints excluded: chain D2 residue 66 ASP Chi-restraints excluded: chain D2 residue 94 LYS Chi-restraints excluded: chain D3 residue 34 ARG Chi-restraints excluded: chain D3 residue 86 SER Chi-restraints excluded: chain D4 residue 44 CYS Chi-restraints excluded: chain D4 residue 60 GLU Chi-restraints excluded: chain D4 residue 65 LYS Chi-restraints excluded: chain D5 residue 48 VAL Chi-restraints excluded: chain D5 residue 53 GLU Chi-restraints excluded: chain D5 residue 66 ASP Chi-restraints excluded: chain D6 residue 36 VAL Chi-restraints excluded: chain D7 residue 47 THR Chi-restraints excluded: chain D8 residue 4 MET Chi-restraints excluded: chain D8 residue 28 TRP Chi-restraints excluded: chain D8 residue 44 CYS Chi-restraints excluded: chain D9 residue 53 GLU Chi-restraints excluded: chain D9 residue 69 GLU Chi-restraints excluded: chain D9 residue 70 ARG Chi-restraints excluded: chain EA residue 36 VAL Chi-restraints excluded: chain EA residue 94 LYS Chi-restraints excluded: chain EB residue 47 THR Chi-restraints excluded: chain EB residue 86 SER Chi-restraints excluded: chain EC residue 28 TRP Chi-restraints excluded: chain ED residue 48 VAL Chi-restraints excluded: chain ED residue 53 GLU Chi-restraints excluded: chain ED residue 94 LYS Chi-restraints excluded: chain EE residue 7 ILE Chi-restraints excluded: chain EE residue 48 VAL Chi-restraints excluded: chain EF residue 84 VAL Chi-restraints excluded: chain EF residue 86 SER Chi-restraints excluded: chain EG residue 2 LYS Chi-restraints excluded: chain EG residue 28 TRP Chi-restraints excluded: chain EG residue 44 CYS Chi-restraints excluded: chain EH residue 48 VAL Chi-restraints excluded: chain EH residue 69 GLU Chi-restraints excluded: chain EH residue 94 LYS Chi-restraints excluded: chain EI residue 7 ILE Chi-restraints excluded: chain EI residue 48 VAL Chi-restraints excluded: chain EJ residue 86 SER Chi-restraints excluded: chain EJ residue 94 LYS Chi-restraints excluded: chain EK residue 30 LYS Chi-restraints excluded: chain EK residue 44 CYS Chi-restraints excluded: chain EK residue 60 GLU Chi-restraints excluded: chain EK residue 65 LYS Chi-restraints excluded: chain EL residue 48 VAL Chi-restraints excluded: chain EL residue 53 GLU Chi-restraints excluded: chain EL residue 94 LYS Chi-restraints excluded: chain EM residue 7 ILE Chi-restraints excluded: chain EM residue 48 VAL Chi-restraints excluded: chain EM residue 94 LYS Chi-restraints excluded: chain EO residue 4 MET Chi-restraints excluded: chain EO residue 60 GLU Chi-restraints excluded: chain EO residue 65 LYS Chi-restraints excluded: chain EP residue 48 VAL Chi-restraints excluded: chain EP residue 53 GLU Chi-restraints excluded: chain EP residue 66 ASP Chi-restraints excluded: chain EP residue 94 LYS Chi-restraints excluded: chain EQ residue 12 ILE Chi-restraints excluded: chain EQ residue 48 VAL Chi-restraints excluded: chain EQ residue 66 ASP Chi-restraints excluded: chain ES residue 44 CYS Chi-restraints excluded: chain ET residue 53 GLU Chi-restraints excluded: chain ET residue 70 ARG Chi-restraints excluded: chain EV residue 47 THR Chi-restraints excluded: chain EW residue 4 MET Chi-restraints excluded: chain EW residue 28 TRP Chi-restraints excluded: chain EW residue 60 GLU Chi-restraints excluded: chain EW residue 65 LYS Chi-restraints excluded: chain EX residue 53 GLU Chi-restraints excluded: chain EY residue 48 VAL Chi-restraints excluded: chain EY residue 66 ASP Chi-restraints excluded: chain EY residue 94 LYS Chi-restraints excluded: chain EZ residue 22 GLU Chi-restraints excluded: chain EZ residue 34 ARG Chi-restraints excluded: chain EZ residue 86 SER Chi-restraints excluded: chain E0 residue 4 MET Chi-restraints excluded: chain E0 residue 44 CYS Chi-restraints excluded: chain E0 residue 81 ASN Chi-restraints excluded: chain E1 residue 53 GLU Chi-restraints excluded: chain E1 residue 66 ASP Chi-restraints excluded: chain E2 residue 12 ILE Chi-restraints excluded: chain E2 residue 36 VAL Chi-restraints excluded: chain E2 residue 48 VAL Chi-restraints excluded: chain E2 residue 66 ASP Chi-restraints excluded: chain E3 residue 47 THR Chi-restraints excluded: chain E3 residue 86 SER Chi-restraints excluded: chain E4 residue 4 MET Chi-restraints excluded: chain E4 residue 44 CYS Chi-restraints excluded: chain E5 residue 53 GLU Chi-restraints excluded: chain E5 residue 70 ARG Chi-restraints excluded: chain E7 residue 47 THR Chi-restraints excluded: chain E7 residue 86 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2100 random chunks: chunk 1021 optimal weight: 2.9990 chunk 1323 optimal weight: 1.9990 chunk 1774 optimal weight: 8.9990 chunk 510 optimal weight: 10.0000 chunk 1536 optimal weight: 10.0000 chunk 245 optimal weight: 10.0000 chunk 462 optimal weight: 5.9990 chunk 1668 optimal weight: 7.9990 chunk 698 optimal weight: 0.0170 chunk 1713 optimal weight: 10.0000 chunk 211 optimal weight: 4.9990 overall best weight: 3.2026 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 79 GLN B 79 GLN F 90 ASN I 79 GLN M 79 GLN O 58 ASN Q 79 GLN S 58 ASN U 79 GLN W 58 ASN 0 58 ASN 2 79 GLN a 79 GLN e 79 GLN f 90 ASN i 36 GLN n 90 ASN p 58 ASN q 79 GLN s 58 ASN u 79 GLN y 79 GLN AA 58 ASN AB 58 ASN AC 79 GLN AD 90 ASN AF 58 ASN AG 79 GLN AK 36 GLN AM 58 ASN AO 79 GLN AS 36 GLN AX 90 ASN AZ 58 ASN ** A0 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A4 79 GLN ** A8 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BC 36 GLN BG 79 GLN BH 90 ASN BI 90 ASN BK 79 GLN BO 36 GLN BQ 58 ASN BS 79 GLN BT 90 ASN BV 58 ASN BW 79 GLN B0 79 GLN B1 90 ASN B4 79 GLN B8 36 GLN CC 79 GLN CE 58 ASN CF 58 ASN CI 58 ASN CL 79 HIS CS 21 HIS ** CW 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CW 81 ASN C0 79 GLN C4 36 GLN C6 58 ASN C8 79 GLN C9 90 ASN DG 79 GLN DI 58 ASN DK 79 GLN DM 58 ASN DO 79 GLN DP 90 ASN DS 79 GLN DW 21 HIS DW 36 GLN D0 79 GLN D4 21 HIS D4 36 GLN D8 79 GLN D9 79 HIS D9 90 ASN EB 58 ASN EG 81 ASN EK 79 GLN EO 21 HIS EO 36 GLN EQ 58 ASN ES 79 GLN ET 90 ASN EW 79 GLN E0 21 HIS E4 79 GLN E5 90 ASN E7 58 ASN Total number of N/Q/H flips: 90 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3328 r_free = 0.3328 target = 0.118749 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3176 r_free = 0.3176 target = 0.107800 restraints weight = 180309.229| |-----------------------------------------------------------------------------| r_work (start): 0.3174 rms_B_bonded: 1.11 r_work: 0.3093 rms_B_bonded: 1.49 restraints_weight: 0.5000 r_work: 0.2979 rms_B_bonded: 2.61 restraints_weight: 0.2500 r_work (final): 0.2979 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2986 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2986 r_free = 0.2986 target_work(ls_wunit_k1) = 0.095 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 120 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2985 r_free = 0.2985 target_work(ls_wunit_k1) = 0.095 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 120 | |-----------------------------------------------------------------------------| r_final: 0.2985 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8595 moved from start: 0.2455 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 156540 Z= 0.260 Angle : 0.595 7.468 212400 Z= 0.315 Chirality : 0.043 0.150 25500 Planarity : 0.004 0.054 27960 Dihedral : 5.980 179.945 22860 Min Nonbonded Distance : 2.107 Molprobity Statistics. All-atom Clashscore : 9.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.97 % Favored : 99.03 % Rotamer: Outliers : 4.53 % Allowed : 23.82 % Favored : 71.65 % 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: 0.16 (0.06), residues: 20940 helix: 0.40 (0.06), residues: 7260 sheet: 1.25 (0.07), residues: 5040 loop : -0.78 (0.07), residues: 8640 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRPDG 28 HIS 0.007 0.001 HISCL 79 PHE 0.004 0.001 PHE r 40 TYR 0.010 0.002 TYR g 45 ARG 0.010 0.001 ARGDR 70 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 159779.98 seconds wall clock time: 2706 minutes 42.36 seconds (162402.36 seconds total)