Starting phenix.real_space_refine on Tue Mar 19 13:47:52 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3jci_6555/03_2024/3jci_6555.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3jci_6555/03_2024/3jci_6555.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3jci_6555/03_2024/3jci_6555.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3jci_6555/03_2024/3jci_6555.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3jci_6555/03_2024/3jci_6555.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3jci_6555/03_2024/3jci_6555.pdb" } resolution = 2.9 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- 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= 0.084 sd= 2.596 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 240 5.16 5 C 59940 2.51 5 N 16080 2.21 5 O 17160 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 51": "NH1" <-> "NH2" Residue "A PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 73": "NH1" <-> "NH2" Residue "A PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 97": "NH1" <-> "NH2" Residue "A ARG 99": "NH1" <-> "NH2" Residue "A ARG 116": "NH1" <-> "NH2" Residue "A TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 147": "NH1" <-> "NH2" Residue "A ARG 159": "NH1" <-> "NH2" Residue "A PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 186": "NH1" <-> "NH2" Residue "A ARG 214": "NH1" <-> "NH2" Residue "A TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 222": "NH1" <-> "NH2" Residue "B ARG 51": "NH1" <-> "NH2" Residue "B PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 73": "NH1" <-> "NH2" Residue "B PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 97": "NH1" <-> "NH2" Residue "B ARG 99": "NH1" <-> "NH2" Residue "B ARG 116": "NH1" <-> "NH2" Residue "B TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 147": "NH1" <-> "NH2" Residue "B ARG 159": "NH1" <-> "NH2" Residue "B PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 186": "NH1" <-> "NH2" Residue "B ARG 214": "NH1" <-> "NH2" Residue "B TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 222": "NH1" <-> "NH2" Residue "C ARG 51": "NH1" <-> "NH2" Residue "C PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 73": "NH1" <-> "NH2" Residue "C PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 97": "NH1" <-> "NH2" Residue "C ARG 99": "NH1" <-> "NH2" Residue "C ARG 116": "NH1" <-> "NH2" Residue "C TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 147": "NH1" <-> "NH2" Residue "C ARG 159": "NH1" <-> "NH2" Residue "C PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 186": "NH1" <-> "NH2" Residue "C ARG 214": "NH1" <-> "NH2" Residue "C TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 222": "NH1" <-> "NH2" Residue "D ARG 51": "NH1" <-> "NH2" Residue "D PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 73": "NH1" <-> "NH2" Residue "D PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 97": "NH1" <-> "NH2" Residue "D ARG 99": "NH1" <-> "NH2" Residue "D ARG 116": "NH1" <-> "NH2" Residue "D TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 147": "NH1" <-> "NH2" Residue "D ARG 159": "NH1" <-> "NH2" Residue "D PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 186": "NH1" <-> "NH2" Residue "D ARG 214": "NH1" <-> "NH2" Residue "D TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 222": "NH1" <-> "NH2" Residue "E ARG 51": "NH1" <-> "NH2" Residue "E PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 73": "NH1" <-> "NH2" Residue "E PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 97": "NH1" <-> "NH2" Residue "E ARG 99": "NH1" <-> "NH2" Residue "E ARG 116": "NH1" <-> "NH2" Residue "E TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 147": "NH1" <-> "NH2" Residue "E ARG 159": "NH1" <-> "NH2" Residue "E PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 186": "NH1" <-> "NH2" Residue "E ARG 214": "NH1" <-> "NH2" Residue "E TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 222": "NH1" <-> "NH2" Residue "F ARG 51": "NH1" <-> "NH2" Residue "F PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 73": "NH1" <-> "NH2" Residue "F PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 97": "NH1" <-> "NH2" Residue "F ARG 99": "NH1" <-> "NH2" Residue "F ARG 116": "NH1" <-> "NH2" Residue "F TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 147": "NH1" <-> "NH2" Residue "F ARG 159": "NH1" <-> "NH2" Residue "F PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 186": "NH1" <-> "NH2" Residue "F ARG 214": "NH1" <-> "NH2" Residue "F TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 222": "NH1" <-> "NH2" Residue "G ARG 51": "NH1" <-> "NH2" Residue "G PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 73": "NH1" <-> "NH2" Residue "G PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 97": "NH1" <-> "NH2" Residue "G ARG 99": "NH1" <-> "NH2" Residue "G ARG 116": "NH1" <-> "NH2" Residue "G TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 147": "NH1" <-> "NH2" Residue "G ARG 159": "NH1" <-> "NH2" Residue "G PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 186": "NH1" <-> "NH2" Residue "G ARG 214": "NH1" <-> "NH2" Residue "G TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 222": "NH1" <-> "NH2" Residue "H ARG 51": "NH1" <-> "NH2" Residue "H PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 73": "NH1" <-> "NH2" Residue "H PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 97": "NH1" <-> "NH2" Residue "H ARG 99": "NH1" <-> "NH2" Residue "H ARG 116": "NH1" <-> "NH2" Residue "H TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 147": "NH1" <-> "NH2" Residue "H ARG 159": "NH1" <-> "NH2" Residue "H PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 186": "NH1" <-> "NH2" Residue "H ARG 214": "NH1" <-> "NH2" Residue "H TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 222": "NH1" <-> "NH2" Residue "I ARG 51": "NH1" <-> "NH2" Residue "I PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 73": "NH1" <-> "NH2" Residue "I PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 97": "NH1" <-> "NH2" Residue "I ARG 99": "NH1" <-> "NH2" Residue "I ARG 116": "NH1" <-> "NH2" Residue "I TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 147": "NH1" <-> "NH2" Residue "I ARG 159": "NH1" <-> "NH2" Residue "I PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 186": "NH1" <-> "NH2" Residue "I ARG 214": "NH1" <-> "NH2" Residue "I TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 222": "NH1" <-> "NH2" Residue "J ARG 51": "NH1" <-> "NH2" Residue "J PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 73": "NH1" <-> "NH2" Residue "J PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 97": "NH1" <-> "NH2" Residue "J ARG 99": "NH1" <-> "NH2" Residue "J ARG 116": "NH1" <-> "NH2" Residue "J TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 147": "NH1" <-> "NH2" Residue "J ARG 159": "NH1" <-> "NH2" Residue "J PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 186": "NH1" <-> "NH2" Residue "J ARG 214": "NH1" <-> "NH2" Residue "J TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 222": "NH1" <-> "NH2" Residue "K ARG 51": "NH1" <-> "NH2" Residue "K PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 73": "NH1" <-> "NH2" Residue "K PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 97": "NH1" <-> "NH2" Residue "K ARG 99": "NH1" <-> "NH2" Residue "K ARG 116": "NH1" <-> "NH2" Residue "K TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 147": "NH1" <-> "NH2" Residue "K ARG 159": "NH1" <-> "NH2" Residue "K PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 186": "NH1" <-> "NH2" Residue "K ARG 214": "NH1" <-> "NH2" Residue "K TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 222": "NH1" <-> "NH2" Residue "L ARG 51": "NH1" <-> "NH2" Residue "L PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 73": "NH1" <-> "NH2" Residue "L PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 97": "NH1" <-> "NH2" Residue "L ARG 99": "NH1" <-> "NH2" Residue "L ARG 116": "NH1" <-> "NH2" Residue "L TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 147": "NH1" <-> "NH2" Residue "L ARG 159": "NH1" <-> "NH2" Residue "L PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 186": "NH1" <-> "NH2" Residue "L ARG 214": "NH1" <-> "NH2" Residue "L TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 222": "NH1" <-> "NH2" Residue "M ARG 51": "NH1" <-> "NH2" Residue "M PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 73": "NH1" <-> "NH2" Residue "M PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 97": "NH1" <-> "NH2" Residue "M ARG 99": "NH1" <-> "NH2" Residue "M ARG 116": "NH1" <-> "NH2" Residue "M TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 147": "NH1" <-> "NH2" Residue "M ARG 159": "NH1" <-> "NH2" Residue "M PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 186": "NH1" <-> "NH2" Residue "M ARG 214": "NH1" <-> "NH2" Residue "M TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 222": "NH1" <-> "NH2" Residue "N ARG 51": "NH1" <-> "NH2" Residue "N PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 73": "NH1" <-> "NH2" Residue "N PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 97": "NH1" <-> "NH2" Residue "N ARG 99": "NH1" <-> "NH2" Residue "N ARG 116": "NH1" <-> "NH2" Residue "N TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 147": "NH1" <-> "NH2" Residue "N ARG 159": "NH1" <-> "NH2" Residue "N PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 186": "NH1" <-> "NH2" Residue "N ARG 214": "NH1" <-> "NH2" Residue "N TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 222": "NH1" <-> "NH2" Residue "O ARG 51": "NH1" <-> "NH2" Residue "O PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 73": "NH1" <-> "NH2" Residue "O PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 97": "NH1" <-> "NH2" Residue "O ARG 99": "NH1" <-> "NH2" Residue "O ARG 116": "NH1" <-> "NH2" Residue "O TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 147": "NH1" <-> "NH2" Residue "O ARG 159": "NH1" <-> "NH2" Residue "O PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 186": "NH1" <-> "NH2" Residue "O ARG 214": "NH1" <-> "NH2" Residue "O TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 222": "NH1" <-> "NH2" Residue "P ARG 51": "NH1" <-> "NH2" Residue "P PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 73": "NH1" <-> "NH2" Residue "P PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 97": "NH1" <-> "NH2" Residue "P ARG 99": "NH1" <-> "NH2" Residue "P ARG 116": "NH1" <-> "NH2" Residue "P TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 147": "NH1" <-> "NH2" Residue "P ARG 159": "NH1" <-> "NH2" Residue "P PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 186": "NH1" <-> "NH2" Residue "P ARG 214": "NH1" <-> "NH2" Residue "P TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 222": "NH1" <-> "NH2" Residue "Q ARG 51": "NH1" <-> "NH2" Residue "Q PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 73": "NH1" <-> "NH2" Residue "Q PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 97": "NH1" <-> "NH2" Residue "Q ARG 99": "NH1" <-> "NH2" Residue "Q ARG 116": "NH1" <-> "NH2" Residue "Q TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 147": "NH1" <-> "NH2" Residue "Q ARG 159": "NH1" <-> "NH2" Residue "Q PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 186": "NH1" <-> "NH2" Residue "Q ARG 214": "NH1" <-> "NH2" Residue "Q TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 222": "NH1" <-> "NH2" Residue "R ARG 51": "NH1" <-> "NH2" Residue "R PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 73": "NH1" <-> "NH2" Residue "R PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 97": "NH1" <-> "NH2" Residue "R ARG 99": "NH1" <-> "NH2" Residue "R ARG 116": "NH1" <-> "NH2" Residue "R TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 147": "NH1" <-> "NH2" Residue "R ARG 159": "NH1" <-> "NH2" Residue "R PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 186": "NH1" <-> "NH2" Residue "R ARG 214": "NH1" <-> "NH2" Residue "R TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 222": "NH1" <-> "NH2" Residue "S ARG 51": "NH1" <-> "NH2" Residue "S PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 73": "NH1" <-> "NH2" Residue "S PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 97": "NH1" <-> "NH2" Residue "S ARG 99": "NH1" <-> "NH2" Residue "S ARG 116": "NH1" <-> "NH2" Residue "S TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 147": "NH1" <-> "NH2" Residue "S ARG 159": "NH1" <-> "NH2" Residue "S PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 186": "NH1" <-> "NH2" Residue "S ARG 214": "NH1" <-> "NH2" Residue "S TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 222": "NH1" <-> "NH2" Residue "T ARG 51": "NH1" <-> "NH2" Residue "T PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 73": "NH1" <-> "NH2" Residue "T PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 97": "NH1" <-> "NH2" Residue "T ARG 99": "NH1" <-> "NH2" Residue "T ARG 116": "NH1" <-> "NH2" Residue "T TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 147": "NH1" <-> "NH2" Residue "T ARG 159": "NH1" <-> "NH2" Residue "T PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 186": "NH1" <-> "NH2" Residue "T ARG 214": "NH1" <-> "NH2" Residue "T TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 222": "NH1" <-> "NH2" Residue "U ARG 51": "NH1" <-> "NH2" Residue "U PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 73": "NH1" <-> "NH2" Residue "U PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 97": "NH1" <-> "NH2" Residue "U ARG 99": "NH1" <-> "NH2" Residue "U ARG 116": "NH1" <-> "NH2" Residue "U TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 147": "NH1" <-> "NH2" Residue "U ARG 159": "NH1" <-> "NH2" Residue "U PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 186": "NH1" <-> "NH2" Residue "U ARG 214": "NH1" <-> "NH2" Residue "U TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 222": "NH1" <-> "NH2" Residue "V ARG 51": "NH1" <-> "NH2" Residue "V PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 73": "NH1" <-> "NH2" Residue "V PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 97": "NH1" <-> "NH2" Residue "V ARG 99": "NH1" <-> "NH2" Residue "V ARG 116": "NH1" <-> "NH2" Residue "V TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 147": "NH1" <-> "NH2" Residue "V ARG 159": "NH1" <-> "NH2" Residue "V PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 186": "NH1" <-> "NH2" Residue "V ARG 214": "NH1" <-> "NH2" Residue "V TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 222": "NH1" <-> "NH2" Residue "W ARG 51": "NH1" <-> "NH2" Residue "W PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 73": "NH1" <-> "NH2" Residue "W PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 97": "NH1" <-> "NH2" Residue "W ARG 99": "NH1" <-> "NH2" Residue "W ARG 116": "NH1" <-> "NH2" Residue "W TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 147": "NH1" <-> "NH2" Residue "W ARG 159": "NH1" <-> "NH2" Residue "W PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 186": "NH1" <-> "NH2" Residue "W ARG 214": "NH1" <-> "NH2" Residue "W TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 222": "NH1" <-> "NH2" Residue "X ARG 51": "NH1" <-> "NH2" Residue "X PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 73": "NH1" <-> "NH2" Residue "X PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 97": "NH1" <-> "NH2" Residue "X ARG 99": "NH1" <-> "NH2" Residue "X ARG 116": "NH1" <-> "NH2" Residue "X TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 147": "NH1" <-> "NH2" Residue "X ARG 159": "NH1" <-> "NH2" Residue "X PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 186": "NH1" <-> "NH2" Residue "X ARG 214": "NH1" <-> "NH2" Residue "X TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 222": "NH1" <-> "NH2" Residue "Y ARG 51": "NH1" <-> "NH2" Residue "Y PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 73": "NH1" <-> "NH2" Residue "Y PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 97": "NH1" <-> "NH2" Residue "Y ARG 99": "NH1" <-> "NH2" Residue "Y ARG 116": "NH1" <-> "NH2" Residue "Y TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 147": "NH1" <-> "NH2" Residue "Y ARG 159": "NH1" <-> "NH2" Residue "Y PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 186": "NH1" <-> "NH2" Residue "Y ARG 214": "NH1" <-> "NH2" Residue "Y TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 222": "NH1" <-> "NH2" Residue "Z ARG 51": "NH1" <-> "NH2" Residue "Z PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 73": "NH1" <-> "NH2" Residue "Z PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 97": "NH1" <-> "NH2" Residue "Z ARG 99": "NH1" <-> "NH2" Residue "Z ARG 116": "NH1" <-> "NH2" Residue "Z TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 147": "NH1" <-> "NH2" Residue "Z ARG 159": "NH1" <-> "NH2" Residue "Z PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 186": "NH1" <-> "NH2" Residue "Z ARG 214": "NH1" <-> "NH2" Residue "Z TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 222": "NH1" <-> "NH2" Residue "0 ARG 51": "NH1" <-> "NH2" Residue "0 PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ARG 73": "NH1" <-> "NH2" Residue "0 PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ARG 97": "NH1" <-> "NH2" Residue "0 ARG 99": "NH1" <-> "NH2" Residue "0 ARG 116": "NH1" <-> "NH2" Residue "0 TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ARG 147": "NH1" <-> "NH2" Residue "0 ARG 159": "NH1" <-> "NH2" Residue "0 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ARG 186": "NH1" <-> "NH2" Residue "0 ARG 214": "NH1" <-> "NH2" Residue "0 TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ARG 222": "NH1" <-> "NH2" Residue "1 ARG 51": "NH1" <-> "NH2" Residue "1 PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 73": "NH1" <-> "NH2" Residue "1 PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 97": "NH1" <-> "NH2" Residue "1 ARG 99": "NH1" <-> "NH2" Residue "1 ARG 116": "NH1" <-> "NH2" Residue "1 TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 147": "NH1" <-> "NH2" Residue "1 ARG 159": "NH1" <-> "NH2" Residue "1 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 186": "NH1" <-> "NH2" Residue "1 ARG 214": "NH1" <-> "NH2" Residue "1 TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 222": "NH1" <-> "NH2" Residue "2 ARG 51": "NH1" <-> "NH2" Residue "2 PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 73": "NH1" <-> "NH2" Residue "2 PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 97": "NH1" <-> "NH2" Residue "2 ARG 99": "NH1" <-> "NH2" Residue "2 ARG 116": "NH1" <-> "NH2" Residue "2 TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 147": "NH1" <-> "NH2" Residue "2 ARG 159": "NH1" <-> "NH2" Residue "2 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 186": "NH1" <-> "NH2" Residue "2 ARG 214": "NH1" <-> "NH2" Residue "2 TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 222": "NH1" <-> "NH2" Residue "3 ARG 51": "NH1" <-> "NH2" Residue "3 PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 73": "NH1" <-> "NH2" Residue "3 PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 97": "NH1" <-> "NH2" Residue "3 ARG 99": "NH1" <-> "NH2" Residue "3 ARG 116": "NH1" <-> "NH2" Residue "3 TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 147": "NH1" <-> "NH2" Residue "3 ARG 159": "NH1" <-> "NH2" Residue "3 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 186": "NH1" <-> "NH2" Residue "3 ARG 214": "NH1" <-> "NH2" Residue "3 TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 222": "NH1" <-> "NH2" Residue "4 ARG 51": "NH1" <-> "NH2" Residue "4 PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 73": "NH1" <-> "NH2" Residue "4 PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 97": "NH1" <-> "NH2" Residue "4 ARG 99": "NH1" <-> "NH2" Residue "4 ARG 116": "NH1" <-> "NH2" Residue "4 TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 147": "NH1" <-> "NH2" Residue "4 ARG 159": "NH1" <-> "NH2" Residue "4 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 186": "NH1" <-> "NH2" Residue "4 ARG 214": "NH1" <-> "NH2" Residue "4 TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 222": "NH1" <-> "NH2" Residue "5 ARG 51": "NH1" <-> "NH2" Residue "5 PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 73": "NH1" <-> "NH2" Residue "5 PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 97": "NH1" <-> "NH2" Residue "5 ARG 99": "NH1" <-> "NH2" Residue "5 ARG 116": "NH1" <-> "NH2" Residue "5 TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 147": "NH1" <-> "NH2" Residue "5 ARG 159": "NH1" <-> "NH2" Residue "5 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 186": "NH1" <-> "NH2" Residue "5 ARG 214": "NH1" <-> "NH2" Residue "5 TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 222": "NH1" <-> "NH2" Residue "6 ARG 51": "NH1" <-> "NH2" Residue "6 PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 73": "NH1" <-> "NH2" Residue "6 PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 97": "NH1" <-> "NH2" Residue "6 ARG 99": "NH1" <-> "NH2" Residue "6 ARG 116": "NH1" <-> "NH2" Residue "6 TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 147": "NH1" <-> "NH2" Residue "6 ARG 159": "NH1" <-> "NH2" Residue "6 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 186": "NH1" <-> "NH2" Residue "6 ARG 214": "NH1" <-> "NH2" Residue "6 TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 222": "NH1" <-> "NH2" Residue "7 ARG 51": "NH1" <-> "NH2" Residue "7 PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ARG 73": "NH1" <-> "NH2" Residue "7 PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ARG 97": "NH1" <-> "NH2" Residue "7 ARG 99": "NH1" <-> "NH2" Residue "7 ARG 116": "NH1" <-> "NH2" Residue "7 TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ARG 147": "NH1" <-> "NH2" Residue "7 ARG 159": "NH1" <-> "NH2" Residue "7 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ARG 186": "NH1" <-> "NH2" Residue "7 ARG 214": "NH1" <-> "NH2" Residue "7 TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ARG 222": "NH1" <-> "NH2" Residue "8 ARG 51": "NH1" <-> "NH2" Residue "8 PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 73": "NH1" <-> "NH2" Residue "8 PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 97": "NH1" <-> "NH2" Residue "8 ARG 99": "NH1" <-> "NH2" Residue "8 ARG 116": "NH1" <-> "NH2" Residue "8 TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 147": "NH1" <-> "NH2" Residue "8 ARG 159": "NH1" <-> "NH2" Residue "8 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 186": "NH1" <-> "NH2" Residue "8 ARG 214": "NH1" <-> "NH2" Residue "8 TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 222": "NH1" <-> "NH2" Residue "9 ARG 51": "NH1" <-> "NH2" Residue "9 PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ARG 73": "NH1" <-> "NH2" Residue "9 PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ARG 97": "NH1" <-> "NH2" Residue "9 ARG 99": "NH1" <-> "NH2" Residue "9 ARG 116": "NH1" <-> "NH2" Residue "9 TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ARG 147": "NH1" <-> "NH2" Residue "9 ARG 159": "NH1" <-> "NH2" Residue "9 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ARG 186": "NH1" <-> "NH2" Residue "9 ARG 214": "NH1" <-> "NH2" Residue "9 TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ARG 222": "NH1" <-> "NH2" Residue "a ARG 51": "NH1" <-> "NH2" Residue "a PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 73": "NH1" <-> "NH2" Residue "a PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 97": "NH1" <-> "NH2" Residue "a ARG 99": "NH1" <-> "NH2" Residue "a ARG 116": "NH1" <-> "NH2" Residue "a TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 147": "NH1" <-> "NH2" Residue "a ARG 159": "NH1" <-> "NH2" Residue "a PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 186": "NH1" <-> "NH2" Residue "a ARG 214": "NH1" <-> "NH2" Residue "a TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 222": "NH1" <-> "NH2" Residue "b ARG 51": "NH1" <-> "NH2" Residue "b PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 73": "NH1" <-> "NH2" Residue "b PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 97": "NH1" <-> "NH2" Residue "b ARG 99": "NH1" <-> "NH2" Residue "b ARG 116": "NH1" <-> "NH2" Residue "b TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 147": "NH1" <-> "NH2" Residue "b ARG 159": "NH1" <-> "NH2" Residue "b PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 186": "NH1" <-> "NH2" Residue "b ARG 214": "NH1" <-> "NH2" Residue "b TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 222": "NH1" <-> "NH2" Residue "c ARG 51": "NH1" <-> "NH2" Residue "c PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 73": "NH1" <-> "NH2" Residue "c PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 97": "NH1" <-> "NH2" Residue "c ARG 99": "NH1" <-> "NH2" Residue "c ARG 116": "NH1" <-> "NH2" Residue "c TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 147": "NH1" <-> "NH2" Residue "c ARG 159": "NH1" <-> "NH2" Residue "c PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 186": "NH1" <-> "NH2" Residue "c ARG 214": "NH1" <-> "NH2" Residue "c TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 222": "NH1" <-> "NH2" Residue "d ARG 51": "NH1" <-> "NH2" Residue "d PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 73": "NH1" <-> "NH2" Residue "d PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 97": "NH1" <-> "NH2" Residue "d ARG 99": "NH1" <-> "NH2" Residue "d ARG 116": "NH1" <-> "NH2" Residue "d TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 147": "NH1" <-> "NH2" Residue "d ARG 159": "NH1" <-> "NH2" Residue "d PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 186": "NH1" <-> "NH2" Residue "d ARG 214": "NH1" <-> "NH2" Residue "d TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 222": "NH1" <-> "NH2" Residue "e ARG 51": "NH1" <-> "NH2" Residue "e PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 73": "NH1" <-> "NH2" Residue "e PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 97": "NH1" <-> "NH2" Residue "e ARG 99": "NH1" <-> "NH2" Residue "e ARG 116": "NH1" <-> "NH2" Residue "e TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 147": "NH1" <-> "NH2" Residue "e ARG 159": "NH1" <-> "NH2" Residue "e PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 186": "NH1" <-> "NH2" Residue "e ARG 214": "NH1" <-> "NH2" Residue "e TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 222": "NH1" <-> "NH2" Residue "f ARG 51": "NH1" <-> "NH2" Residue "f PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 73": "NH1" <-> "NH2" Residue "f PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 97": "NH1" <-> "NH2" Residue "f ARG 99": "NH1" <-> "NH2" Residue "f ARG 116": "NH1" <-> "NH2" Residue "f TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 147": "NH1" <-> "NH2" Residue "f ARG 159": "NH1" <-> "NH2" Residue "f PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 186": "NH1" <-> "NH2" Residue "f ARG 214": "NH1" <-> "NH2" Residue "f TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 222": "NH1" <-> "NH2" Residue "g ARG 51": "NH1" <-> "NH2" Residue "g PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 73": "NH1" <-> "NH2" Residue "g PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 97": "NH1" <-> "NH2" Residue "g ARG 99": "NH1" <-> "NH2" Residue "g ARG 116": "NH1" <-> "NH2" Residue "g TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 147": "NH1" <-> "NH2" Residue "g ARG 159": "NH1" <-> "NH2" Residue "g PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 186": "NH1" <-> "NH2" Residue "g ARG 214": "NH1" <-> "NH2" Residue "g TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 222": "NH1" <-> "NH2" Residue "h ARG 51": "NH1" <-> "NH2" Residue "h PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 73": "NH1" <-> "NH2" Residue "h PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 97": "NH1" <-> "NH2" Residue "h ARG 99": "NH1" <-> "NH2" Residue "h ARG 116": "NH1" <-> "NH2" Residue "h TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 147": "NH1" <-> "NH2" Residue "h ARG 159": "NH1" <-> "NH2" Residue "h PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 186": "NH1" <-> "NH2" Residue "h ARG 214": "NH1" <-> "NH2" Residue "h TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 222": "NH1" <-> "NH2" Residue "i ARG 51": "NH1" <-> "NH2" Residue "i PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 73": "NH1" <-> "NH2" Residue "i PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 97": "NH1" <-> "NH2" Residue "i ARG 99": "NH1" <-> "NH2" Residue "i ARG 116": "NH1" <-> "NH2" Residue "i TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 147": "NH1" <-> "NH2" Residue "i ARG 159": "NH1" <-> "NH2" Residue "i PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 186": "NH1" <-> "NH2" Residue "i ARG 214": "NH1" <-> "NH2" Residue "i TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 222": "NH1" <-> "NH2" Residue "j ARG 51": "NH1" <-> "NH2" Residue "j PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 73": "NH1" <-> "NH2" Residue "j PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 97": "NH1" <-> "NH2" Residue "j ARG 99": "NH1" <-> "NH2" Residue "j ARG 116": "NH1" <-> "NH2" Residue "j TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 147": "NH1" <-> "NH2" Residue "j ARG 159": "NH1" <-> "NH2" Residue "j PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 186": "NH1" <-> "NH2" Residue "j ARG 214": "NH1" <-> "NH2" Residue "j TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 222": "NH1" <-> "NH2" Residue "k ARG 51": "NH1" <-> "NH2" Residue "k PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 73": "NH1" <-> "NH2" Residue "k PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 97": "NH1" <-> "NH2" Residue "k ARG 99": "NH1" <-> "NH2" Residue "k ARG 116": "NH1" <-> "NH2" Residue "k TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 147": "NH1" <-> "NH2" Residue "k ARG 159": "NH1" <-> "NH2" Residue "k PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 186": "NH1" <-> "NH2" Residue "k ARG 214": "NH1" <-> "NH2" Residue "k TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 222": "NH1" <-> "NH2" Residue "l ARG 51": "NH1" <-> "NH2" Residue "l PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 73": "NH1" <-> "NH2" Residue "l PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 97": "NH1" <-> "NH2" Residue "l ARG 99": "NH1" <-> "NH2" Residue "l ARG 116": "NH1" <-> "NH2" Residue "l TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 147": "NH1" <-> "NH2" Residue "l ARG 159": "NH1" <-> "NH2" Residue "l PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 186": "NH1" <-> "NH2" Residue "l ARG 214": "NH1" <-> "NH2" Residue "l TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 222": "NH1" <-> "NH2" Residue "m ARG 51": "NH1" <-> "NH2" Residue "m PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 73": "NH1" <-> "NH2" Residue "m PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 97": "NH1" <-> "NH2" Residue "m ARG 99": "NH1" <-> "NH2" Residue "m ARG 116": "NH1" <-> "NH2" Residue "m TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 147": "NH1" <-> "NH2" Residue "m ARG 159": "NH1" <-> "NH2" Residue "m PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 186": "NH1" <-> "NH2" Residue "m ARG 214": "NH1" <-> "NH2" Residue "m TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 222": "NH1" <-> "NH2" Residue "n ARG 51": "NH1" <-> "NH2" Residue "n PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 73": "NH1" <-> "NH2" Residue "n PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 97": "NH1" <-> "NH2" Residue "n ARG 99": "NH1" <-> "NH2" Residue "n ARG 116": "NH1" <-> "NH2" Residue "n TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 147": "NH1" <-> "NH2" Residue "n ARG 159": "NH1" <-> "NH2" Residue "n PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 186": "NH1" <-> "NH2" Residue "n ARG 214": "NH1" <-> "NH2" Residue "n TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 222": "NH1" <-> "NH2" Residue "o ARG 51": "NH1" <-> "NH2" Residue "o PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 73": "NH1" <-> "NH2" Residue "o PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 97": "NH1" <-> "NH2" Residue "o ARG 99": "NH1" <-> "NH2" Residue "o ARG 116": "NH1" <-> "NH2" Residue "o TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 147": "NH1" <-> "NH2" Residue "o ARG 159": "NH1" <-> "NH2" Residue "o PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 186": "NH1" <-> "NH2" Residue "o ARG 214": "NH1" <-> "NH2" Residue "o TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 222": "NH1" <-> "NH2" Residue "p ARG 51": "NH1" <-> "NH2" Residue "p PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 73": "NH1" <-> "NH2" Residue "p PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 97": "NH1" <-> "NH2" Residue "p ARG 99": "NH1" <-> "NH2" Residue "p ARG 116": "NH1" <-> "NH2" Residue "p TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 147": "NH1" <-> "NH2" Residue "p ARG 159": "NH1" <-> "NH2" Residue "p PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 186": "NH1" <-> "NH2" Residue "p ARG 214": "NH1" <-> "NH2" Residue "p TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 222": "NH1" <-> "NH2" Residue "q ARG 51": "NH1" <-> "NH2" Residue "q PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 73": "NH1" <-> "NH2" Residue "q PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 97": "NH1" <-> "NH2" Residue "q ARG 99": "NH1" <-> "NH2" Residue "q ARG 116": "NH1" <-> "NH2" Residue "q TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 147": "NH1" <-> "NH2" Residue "q ARG 159": "NH1" <-> "NH2" Residue "q PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 186": "NH1" <-> "NH2" Residue "q ARG 214": "NH1" <-> "NH2" Residue "q TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 222": "NH1" <-> "NH2" Residue "r ARG 51": "NH1" <-> "NH2" Residue "r PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 73": "NH1" <-> "NH2" Residue "r PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 97": "NH1" <-> "NH2" Residue "r ARG 99": "NH1" <-> "NH2" Residue "r ARG 116": "NH1" <-> "NH2" Residue "r TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 147": "NH1" <-> "NH2" Residue "r ARG 159": "NH1" <-> "NH2" Residue "r PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 186": "NH1" <-> "NH2" Residue "r ARG 214": "NH1" <-> "NH2" Residue "r TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 222": "NH1" <-> "NH2" Residue "s ARG 51": "NH1" <-> "NH2" Residue "s PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 73": "NH1" <-> "NH2" Residue "s PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 97": "NH1" <-> "NH2" Residue "s ARG 99": "NH1" <-> "NH2" Residue "s ARG 116": "NH1" <-> "NH2" Residue "s TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 147": "NH1" <-> "NH2" Residue "s ARG 159": "NH1" <-> "NH2" Residue "s PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 186": "NH1" <-> "NH2" Residue "s ARG 214": "NH1" <-> "NH2" Residue "s TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 222": "NH1" <-> "NH2" Residue "t ARG 51": "NH1" <-> "NH2" Residue "t PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 73": "NH1" <-> "NH2" Residue "t PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 97": "NH1" <-> "NH2" Residue "t ARG 99": "NH1" <-> "NH2" Residue "t ARG 116": "NH1" <-> "NH2" Residue "t TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 147": "NH1" <-> "NH2" Residue "t ARG 159": "NH1" <-> "NH2" Residue "t PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 186": "NH1" <-> "NH2" Residue "t ARG 214": "NH1" <-> "NH2" Residue "t TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 222": "NH1" <-> "NH2" Residue "u ARG 51": "NH1" <-> "NH2" Residue "u PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 73": "NH1" <-> "NH2" Residue "u PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 97": "NH1" <-> "NH2" Residue "u ARG 99": "NH1" <-> "NH2" Residue "u ARG 116": "NH1" <-> "NH2" Residue "u TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 147": "NH1" <-> "NH2" Residue "u ARG 159": "NH1" <-> "NH2" Residue "u PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 186": "NH1" <-> "NH2" Residue "u ARG 214": "NH1" <-> "NH2" Residue "u TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 222": "NH1" <-> "NH2" Residue "v ARG 51": "NH1" <-> "NH2" Residue "v PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 73": "NH1" <-> "NH2" Residue "v PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 97": "NH1" <-> "NH2" Residue "v ARG 99": "NH1" <-> "NH2" Residue "v ARG 116": "NH1" <-> "NH2" Residue "v TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 147": "NH1" <-> "NH2" Residue "v ARG 159": "NH1" <-> "NH2" Residue "v PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 186": "NH1" <-> "NH2" Residue "v ARG 214": "NH1" <-> "NH2" Residue "v TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 222": "NH1" <-> "NH2" Residue "w ARG 51": "NH1" <-> "NH2" Residue "w PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 73": "NH1" <-> "NH2" Residue "w PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 97": "NH1" <-> "NH2" Residue "w ARG 99": "NH1" <-> "NH2" Residue "w ARG 116": "NH1" <-> "NH2" Residue "w TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 147": "NH1" <-> "NH2" Residue "w ARG 159": "NH1" <-> "NH2" Residue "w PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 186": "NH1" <-> "NH2" Residue "w ARG 214": "NH1" <-> "NH2" Residue "w TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 222": "NH1" <-> "NH2" Residue "x ARG 51": "NH1" <-> "NH2" Residue "x PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 73": "NH1" <-> "NH2" Residue "x PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 97": "NH1" <-> "NH2" Residue "x ARG 99": "NH1" <-> "NH2" Residue "x ARG 116": "NH1" <-> "NH2" Residue "x TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 147": "NH1" <-> "NH2" Residue "x ARG 159": "NH1" <-> "NH2" Residue "x PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 186": "NH1" <-> "NH2" Residue "x ARG 214": "NH1" <-> "NH2" Residue "x TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 222": "NH1" <-> "NH2" Time to flip residues: 0.24s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 93420 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "B" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "C" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "D" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "E" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "F" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "G" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "H" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "I" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "J" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "K" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "L" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "M" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "N" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "O" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "P" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "Q" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "R" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "S" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "T" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "U" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "V" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "W" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "X" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "Y" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "Z" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "0" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "1" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "2" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "3" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "4" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "5" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "6" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "7" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "8" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "9" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "a" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "b" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "c" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "d" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "e" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "f" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "g" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "h" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "i" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "j" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "k" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "l" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "m" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "n" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "o" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "p" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "q" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "r" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "s" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "t" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "u" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "v" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "w" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Chain: "x" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1557 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 175} Time building chain proxies: 36.22, per 1000 atoms: 0.39 Number of scatterers: 93420 At special positions: 0 Unit cell: (208.44, 206.28, 212.76, 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 240 16.00 O 17160 8.00 N 16080 7.00 C 59940 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: 26.47 Conformation dependent library (CDL) restraints added in 12.0 seconds 22560 Ramachandran restraints generated. 11280 Oldfield, 0 Emsley, 11280 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 21600 Finding SS restraints... Secondary structure from input PDB file: 0 helices and 240 sheets defined 0.0% alpha, 71.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 7.89 Creating SS restraints... Processing sheet with id= 1, first strand: chain 'A' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN A 220 " --> pdb=" O ILE A 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE A 98 " --> pdb=" O GLN A 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG A 222 " --> pdb=" O TYR A 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR A 96 " --> pdb=" O ARG A 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE A 224 " --> pdb=" O GLU A 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU A 94 " --> pdb=" O PHE A 224 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS A 157 " --> pdb=" O PHE A 105 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN A 220 " --> pdb=" O ILE A 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE A 98 " --> pdb=" O GLN A 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG A 222 " --> pdb=" O TYR A 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR A 96 " --> pdb=" O ARG A 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE A 224 " --> pdb=" O GLU A 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU A 94 " --> pdb=" O PHE A 224 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR A 134 " --> pdb=" O VAL A 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL A 69 " --> pdb=" O THR A 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE A 74 " --> pdb=" O VAL A 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL A 196 " --> pdb=" O PHE A 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU A 203 " --> pdb=" O VAL A 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL A 118 " --> pdb=" O GLU A 203 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'A' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR A 134 " --> pdb=" O VAL A 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL A 69 " --> pdb=" O THR A 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE A 74 " --> pdb=" O VAL A 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL A 196 " --> pdb=" O PHE A 74 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N LYS A 164 " --> pdb=" O VAL A 196 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'B' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN B 220 " --> pdb=" O ILE B 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE B 98 " --> pdb=" O GLN B 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG B 222 " --> pdb=" O TYR B 96 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N TYR B 96 " --> pdb=" O ARG B 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE B 224 " --> pdb=" O GLU B 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU B 94 " --> pdb=" O PHE B 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS B 157 " --> pdb=" O PHE B 105 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'B' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN B 220 " --> pdb=" O ILE B 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE B 98 " --> pdb=" O GLN B 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG B 222 " --> pdb=" O TYR B 96 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N TYR B 96 " --> pdb=" O ARG B 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE B 224 " --> pdb=" O GLU B 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU B 94 " --> pdb=" O PHE B 224 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR B 134 " --> pdb=" O VAL B 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL B 69 " --> pdb=" O THR B 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE B 74 " --> pdb=" O VAL B 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL B 196 " --> pdb=" O PHE B 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU B 203 " --> pdb=" O VAL B 118 " (cutoff:3.500A) removed outlier: 6.192A pdb=" N VAL B 118 " --> pdb=" O GLU B 203 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'B' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR B 134 " --> pdb=" O VAL B 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL B 69 " --> pdb=" O THR B 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE B 74 " --> pdb=" O VAL B 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL B 196 " --> pdb=" O PHE B 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS B 164 " --> pdb=" O VAL B 196 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'C' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN C 220 " --> pdb=" O ILE C 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE C 98 " --> pdb=" O GLN C 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG C 222 " --> pdb=" O TYR C 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR C 96 " --> pdb=" O ARG C 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE C 224 " --> pdb=" O GLU C 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU C 94 " --> pdb=" O PHE C 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS C 157 " --> pdb=" O PHE C 105 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'C' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN C 220 " --> pdb=" O ILE C 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE C 98 " --> pdb=" O GLN C 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG C 222 " --> pdb=" O TYR C 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR C 96 " --> pdb=" O ARG C 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE C 224 " --> pdb=" O GLU C 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU C 94 " --> pdb=" O PHE C 224 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'C' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR C 134 " --> pdb=" O VAL C 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL C 69 " --> pdb=" O THR C 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE C 74 " --> pdb=" O VAL C 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL C 196 " --> pdb=" O PHE C 74 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N GLU C 203 " --> pdb=" O VAL C 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL C 118 " --> pdb=" O GLU C 203 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'C' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR C 134 " --> pdb=" O VAL C 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL C 69 " --> pdb=" O THR C 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE C 74 " --> pdb=" O VAL C 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL C 196 " --> pdb=" O PHE C 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS C 164 " --> pdb=" O VAL C 196 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'D' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN D 220 " --> pdb=" O ILE D 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE D 98 " --> pdb=" O GLN D 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG D 222 " --> pdb=" O TYR D 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR D 96 " --> pdb=" O ARG D 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE D 224 " --> pdb=" O GLU D 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU D 94 " --> pdb=" O PHE D 224 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N HIS D 157 " --> pdb=" O PHE D 105 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'D' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN D 220 " --> pdb=" O ILE D 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE D 98 " --> pdb=" O GLN D 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG D 222 " --> pdb=" O TYR D 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR D 96 " --> pdb=" O ARG D 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE D 224 " --> pdb=" O GLU D 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU D 94 " --> pdb=" O PHE D 224 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'D' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR D 134 " --> pdb=" O VAL D 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL D 69 " --> pdb=" O THR D 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE D 74 " --> pdb=" O VAL D 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL D 196 " --> pdb=" O PHE D 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU D 203 " --> pdb=" O VAL D 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL D 118 " --> pdb=" O GLU D 203 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'D' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR D 134 " --> pdb=" O VAL D 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL D 69 " --> pdb=" O THR D 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE D 74 " --> pdb=" O VAL D 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL D 196 " --> pdb=" O PHE D 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS D 164 " --> pdb=" O VAL D 196 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'E' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN E 220 " --> pdb=" O ILE E 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE E 98 " --> pdb=" O GLN E 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG E 222 " --> pdb=" O TYR E 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR E 96 " --> pdb=" O ARG E 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE E 224 " --> pdb=" O GLU E 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU E 94 " --> pdb=" O PHE E 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS E 157 " --> pdb=" O PHE E 105 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'E' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN E 220 " --> pdb=" O ILE E 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE E 98 " --> pdb=" O GLN E 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG E 222 " --> pdb=" O TYR E 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR E 96 " --> pdb=" O ARG E 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE E 224 " --> pdb=" O GLU E 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU E 94 " --> pdb=" O PHE E 224 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'E' and resid 133 through 136 removed outlier: 5.509A pdb=" N THR E 134 " --> pdb=" O VAL E 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL E 69 " --> pdb=" O THR E 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE E 74 " --> pdb=" O VAL E 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL E 196 " --> pdb=" O PHE E 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU E 203 " --> pdb=" O VAL E 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL E 118 " --> pdb=" O GLU E 203 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'E' and resid 133 through 136 removed outlier: 5.509A pdb=" N THR E 134 " --> pdb=" O VAL E 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL E 69 " --> pdb=" O THR E 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE E 74 " --> pdb=" O VAL E 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL E 196 " --> pdb=" O PHE E 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS E 164 " --> pdb=" O VAL E 196 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'F' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN F 220 " --> pdb=" O ILE F 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE F 98 " --> pdb=" O GLN F 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG F 222 " --> pdb=" O TYR F 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR F 96 " --> pdb=" O ARG F 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE F 224 " --> pdb=" O GLU F 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU F 94 " --> pdb=" O PHE F 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS F 157 " --> pdb=" O PHE F 105 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'F' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN F 220 " --> pdb=" O ILE F 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE F 98 " --> pdb=" O GLN F 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG F 222 " --> pdb=" O TYR F 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR F 96 " --> pdb=" O ARG F 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE F 224 " --> pdb=" O GLU F 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU F 94 " --> pdb=" O PHE F 224 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'F' and resid 133 through 136 removed outlier: 5.511A pdb=" N THR F 134 " --> pdb=" O VAL F 69 " (cutoff:3.500A) removed outlier: 5.182A pdb=" N VAL F 69 " --> pdb=" O THR F 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE F 74 " --> pdb=" O VAL F 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL F 196 " --> pdb=" O PHE F 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU F 203 " --> pdb=" O VAL F 118 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N VAL F 118 " --> pdb=" O GLU F 203 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'F' and resid 133 through 136 removed outlier: 5.511A pdb=" N THR F 134 " --> pdb=" O VAL F 69 " (cutoff:3.500A) removed outlier: 5.182A pdb=" N VAL F 69 " --> pdb=" O THR F 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE F 74 " --> pdb=" O VAL F 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL F 196 " --> pdb=" O PHE F 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS F 164 " --> pdb=" O VAL F 196 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'G' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN G 220 " --> pdb=" O ILE G 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE G 98 " --> pdb=" O GLN G 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG G 222 " --> pdb=" O TYR G 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR G 96 " --> pdb=" O ARG G 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE G 224 " --> pdb=" O GLU G 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU G 94 " --> pdb=" O PHE G 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS G 157 " --> pdb=" O PHE G 105 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'G' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN G 220 " --> pdb=" O ILE G 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE G 98 " --> pdb=" O GLN G 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG G 222 " --> pdb=" O TYR G 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR G 96 " --> pdb=" O ARG G 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE G 224 " --> pdb=" O GLU G 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU G 94 " --> pdb=" O PHE G 224 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'G' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR G 134 " --> pdb=" O VAL G 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL G 69 " --> pdb=" O THR G 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE G 74 " --> pdb=" O VAL G 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL G 196 " --> pdb=" O PHE G 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU G 203 " --> pdb=" O VAL G 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL G 118 " --> pdb=" O GLU G 203 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'G' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR G 134 " --> pdb=" O VAL G 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL G 69 " --> pdb=" O THR G 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE G 74 " --> pdb=" O VAL G 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL G 196 " --> pdb=" O PHE G 74 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N LYS G 164 " --> pdb=" O VAL G 196 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'H' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN H 220 " --> pdb=" O ILE H 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE H 98 " --> pdb=" O GLN H 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG H 222 " --> pdb=" O TYR H 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR H 96 " --> pdb=" O ARG H 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE H 224 " --> pdb=" O GLU H 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU H 94 " --> pdb=" O PHE H 224 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS H 157 " --> pdb=" O PHE H 105 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'H' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN H 220 " --> pdb=" O ILE H 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE H 98 " --> pdb=" O GLN H 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG H 222 " --> pdb=" O TYR H 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR H 96 " --> pdb=" O ARG H 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE H 224 " --> pdb=" O GLU H 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU H 94 " --> pdb=" O PHE H 224 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'H' and resid 133 through 136 removed outlier: 5.509A pdb=" N THR H 134 " --> pdb=" O VAL H 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL H 69 " --> pdb=" O THR H 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE H 74 " --> pdb=" O VAL H 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL H 196 " --> pdb=" O PHE H 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU H 203 " --> pdb=" O VAL H 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL H 118 " --> pdb=" O GLU H 203 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'H' and resid 133 through 136 removed outlier: 5.509A pdb=" N THR H 134 " --> pdb=" O VAL H 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL H 69 " --> pdb=" O THR H 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE H 74 " --> pdb=" O VAL H 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL H 196 " --> pdb=" O PHE H 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS H 164 " --> pdb=" O VAL H 196 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'I' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN I 220 " --> pdb=" O ILE I 98 " (cutoff:3.500A) removed outlier: 5.445A pdb=" N ILE I 98 " --> pdb=" O GLN I 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG I 222 " --> pdb=" O TYR I 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR I 96 " --> pdb=" O ARG I 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE I 224 " --> pdb=" O GLU I 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU I 94 " --> pdb=" O PHE I 224 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS I 157 " --> pdb=" O PHE I 105 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'I' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN I 220 " --> pdb=" O ILE I 98 " (cutoff:3.500A) removed outlier: 5.445A pdb=" N ILE I 98 " --> pdb=" O GLN I 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG I 222 " --> pdb=" O TYR I 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR I 96 " --> pdb=" O ARG I 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE I 224 " --> pdb=" O GLU I 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU I 94 " --> pdb=" O PHE I 224 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'I' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR I 134 " --> pdb=" O VAL I 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL I 69 " --> pdb=" O THR I 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE I 74 " --> pdb=" O VAL I 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL I 196 " --> pdb=" O PHE I 74 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N GLU I 203 " --> pdb=" O VAL I 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL I 118 " --> pdb=" O GLU I 203 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'I' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR I 134 " --> pdb=" O VAL I 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL I 69 " --> pdb=" O THR I 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE I 74 " --> pdb=" O VAL I 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL I 196 " --> pdb=" O PHE I 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS I 164 " --> pdb=" O VAL I 196 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'J' and resid 45 through 57 removed outlier: 6.582A pdb=" N GLN J 220 " --> pdb=" O ILE J 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE J 98 " --> pdb=" O GLN J 220 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N ARG J 222 " --> pdb=" O TYR J 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR J 96 " --> pdb=" O ARG J 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE J 224 " --> pdb=" O GLU J 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU J 94 " --> pdb=" O PHE J 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS J 157 " --> pdb=" O PHE J 105 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'J' and resid 45 through 57 removed outlier: 6.582A pdb=" N GLN J 220 " --> pdb=" O ILE J 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE J 98 " --> pdb=" O GLN J 220 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N ARG J 222 " --> pdb=" O TYR J 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR J 96 " --> pdb=" O ARG J 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE J 224 " --> pdb=" O GLU J 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU J 94 " --> pdb=" O PHE J 224 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'J' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR J 134 " --> pdb=" O VAL J 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL J 69 " --> pdb=" O THR J 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE J 74 " --> pdb=" O VAL J 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL J 196 " --> pdb=" O PHE J 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU J 203 " --> pdb=" O VAL J 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL J 118 " --> pdb=" O GLU J 203 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'J' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR J 134 " --> pdb=" O VAL J 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL J 69 " --> pdb=" O THR J 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE J 74 " --> pdb=" O VAL J 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL J 196 " --> pdb=" O PHE J 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS J 164 " --> pdb=" O VAL J 196 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'K' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN K 220 " --> pdb=" O ILE K 98 " (cutoff:3.500A) removed outlier: 5.445A pdb=" N ILE K 98 " --> pdb=" O GLN K 220 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N ARG K 222 " --> pdb=" O TYR K 96 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N TYR K 96 " --> pdb=" O ARG K 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE K 224 " --> pdb=" O GLU K 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU K 94 " --> pdb=" O PHE K 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS K 157 " --> pdb=" O PHE K 105 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'K' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN K 220 " --> pdb=" O ILE K 98 " (cutoff:3.500A) removed outlier: 5.445A pdb=" N ILE K 98 " --> pdb=" O GLN K 220 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N ARG K 222 " --> pdb=" O TYR K 96 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N TYR K 96 " --> pdb=" O ARG K 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE K 224 " --> pdb=" O GLU K 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU K 94 " --> pdb=" O PHE K 224 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'K' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR K 134 " --> pdb=" O VAL K 69 " (cutoff:3.500A) removed outlier: 5.184A pdb=" N VAL K 69 " --> pdb=" O THR K 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE K 74 " --> pdb=" O VAL K 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL K 196 " --> pdb=" O PHE K 74 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N GLU K 203 " --> pdb=" O VAL K 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL K 118 " --> pdb=" O GLU K 203 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'K' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR K 134 " --> pdb=" O VAL K 69 " (cutoff:3.500A) removed outlier: 5.184A pdb=" N VAL K 69 " --> pdb=" O THR K 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE K 74 " --> pdb=" O VAL K 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL K 196 " --> pdb=" O PHE K 74 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N LYS K 164 " --> pdb=" O VAL K 196 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'L' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN L 220 " --> pdb=" O ILE L 98 " (cutoff:3.500A) removed outlier: 5.445A pdb=" N ILE L 98 " --> pdb=" O GLN L 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG L 222 " --> pdb=" O TYR L 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR L 96 " --> pdb=" O ARG L 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE L 224 " --> pdb=" O GLU L 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU L 94 " --> pdb=" O PHE L 224 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS L 157 " --> pdb=" O PHE L 105 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'L' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN L 220 " --> pdb=" O ILE L 98 " (cutoff:3.500A) removed outlier: 5.445A pdb=" N ILE L 98 " --> pdb=" O GLN L 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG L 222 " --> pdb=" O TYR L 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR L 96 " --> pdb=" O ARG L 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE L 224 " --> pdb=" O GLU L 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU L 94 " --> pdb=" O PHE L 224 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'L' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR L 134 " --> pdb=" O VAL L 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL L 69 " --> pdb=" O THR L 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE L 74 " --> pdb=" O VAL L 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL L 196 " --> pdb=" O PHE L 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU L 203 " --> pdb=" O VAL L 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL L 118 " --> pdb=" O GLU L 203 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'L' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR L 134 " --> pdb=" O VAL L 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL L 69 " --> pdb=" O THR L 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE L 74 " --> pdb=" O VAL L 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL L 196 " --> pdb=" O PHE L 74 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N LYS L 164 " --> pdb=" O VAL L 196 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'M' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN M 220 " --> pdb=" O ILE M 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE M 98 " --> pdb=" O GLN M 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG M 222 " --> pdb=" O TYR M 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR M 96 " --> pdb=" O ARG M 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE M 224 " --> pdb=" O GLU M 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU M 94 " --> pdb=" O PHE M 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS M 157 " --> pdb=" O PHE M 105 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'M' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN M 220 " --> pdb=" O ILE M 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE M 98 " --> pdb=" O GLN M 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG M 222 " --> pdb=" O TYR M 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR M 96 " --> pdb=" O ARG M 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE M 224 " --> pdb=" O GLU M 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU M 94 " --> pdb=" O PHE M 224 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'M' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR M 134 " --> pdb=" O VAL M 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL M 69 " --> pdb=" O THR M 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE M 74 " --> pdb=" O VAL M 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL M 196 " --> pdb=" O PHE M 74 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N GLU M 203 " --> pdb=" O VAL M 118 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N VAL M 118 " --> pdb=" O GLU M 203 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'M' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR M 134 " --> pdb=" O VAL M 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL M 69 " --> pdb=" O THR M 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE M 74 " --> pdb=" O VAL M 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL M 196 " --> pdb=" O PHE M 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS M 164 " --> pdb=" O VAL M 196 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'N' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN N 220 " --> pdb=" O ILE N 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE N 98 " --> pdb=" O GLN N 220 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N ARG N 222 " --> pdb=" O TYR N 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR N 96 " --> pdb=" O ARG N 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE N 224 " --> pdb=" O GLU N 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU N 94 " --> pdb=" O PHE N 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS N 157 " --> pdb=" O PHE N 105 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'N' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN N 220 " --> pdb=" O ILE N 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE N 98 " --> pdb=" O GLN N 220 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N ARG N 222 " --> pdb=" O TYR N 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR N 96 " --> pdb=" O ARG N 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE N 224 " --> pdb=" O GLU N 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU N 94 " --> pdb=" O PHE N 224 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'N' and resid 133 through 136 removed outlier: 5.509A pdb=" N THR N 134 " --> pdb=" O VAL N 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL N 69 " --> pdb=" O THR N 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE N 74 " --> pdb=" O VAL N 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL N 196 " --> pdb=" O PHE N 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU N 203 " --> pdb=" O VAL N 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL N 118 " --> pdb=" O GLU N 203 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'N' and resid 133 through 136 removed outlier: 5.509A pdb=" N THR N 134 " --> pdb=" O VAL N 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL N 69 " --> pdb=" O THR N 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE N 74 " --> pdb=" O VAL N 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL N 196 " --> pdb=" O PHE N 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS N 164 " --> pdb=" O VAL N 196 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'O' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN O 220 " --> pdb=" O ILE O 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE O 98 " --> pdb=" O GLN O 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG O 222 " --> pdb=" O TYR O 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR O 96 " --> pdb=" O ARG O 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE O 224 " --> pdb=" O GLU O 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU O 94 " --> pdb=" O PHE O 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS O 157 " --> pdb=" O PHE O 105 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'O' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN O 220 " --> pdb=" O ILE O 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE O 98 " --> pdb=" O GLN O 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG O 222 " --> pdb=" O TYR O 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR O 96 " --> pdb=" O ARG O 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE O 224 " --> pdb=" O GLU O 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU O 94 " --> pdb=" O PHE O 224 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'O' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR O 134 " --> pdb=" O VAL O 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL O 69 " --> pdb=" O THR O 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE O 74 " --> pdb=" O VAL O 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL O 196 " --> pdb=" O PHE O 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU O 203 " --> pdb=" O VAL O 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL O 118 " --> pdb=" O GLU O 203 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'O' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR O 134 " --> pdb=" O VAL O 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL O 69 " --> pdb=" O THR O 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE O 74 " --> pdb=" O VAL O 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL O 196 " --> pdb=" O PHE O 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS O 164 " --> pdb=" O VAL O 196 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'P' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN P 220 " --> pdb=" O ILE P 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE P 98 " --> pdb=" O GLN P 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG P 222 " --> pdb=" O TYR P 96 " (cutoff:3.500A) removed outlier: 5.509A pdb=" N TYR P 96 " --> pdb=" O ARG P 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE P 224 " --> pdb=" O GLU P 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU P 94 " --> pdb=" O PHE P 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS P 157 " --> pdb=" O PHE P 105 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'P' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN P 220 " --> pdb=" O ILE P 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE P 98 " --> pdb=" O GLN P 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG P 222 " --> pdb=" O TYR P 96 " (cutoff:3.500A) removed outlier: 5.509A pdb=" N TYR P 96 " --> pdb=" O ARG P 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE P 224 " --> pdb=" O GLU P 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU P 94 " --> pdb=" O PHE P 224 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'P' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR P 134 " --> pdb=" O VAL P 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL P 69 " --> pdb=" O THR P 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE P 74 " --> pdb=" O VAL P 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL P 196 " --> pdb=" O PHE P 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU P 203 " --> pdb=" O VAL P 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL P 118 " --> pdb=" O GLU P 203 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'P' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR P 134 " --> pdb=" O VAL P 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL P 69 " --> pdb=" O THR P 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE P 74 " --> pdb=" O VAL P 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL P 196 " --> pdb=" O PHE P 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS P 164 " --> pdb=" O VAL P 196 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'Q' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN Q 220 " --> pdb=" O ILE Q 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE Q 98 " --> pdb=" O GLN Q 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG Q 222 " --> pdb=" O TYR Q 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR Q 96 " --> pdb=" O ARG Q 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE Q 224 " --> pdb=" O GLU Q 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU Q 94 " --> pdb=" O PHE Q 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS Q 157 " --> pdb=" O PHE Q 105 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'Q' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN Q 220 " --> pdb=" O ILE Q 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE Q 98 " --> pdb=" O GLN Q 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG Q 222 " --> pdb=" O TYR Q 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR Q 96 " --> pdb=" O ARG Q 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE Q 224 " --> pdb=" O GLU Q 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU Q 94 " --> pdb=" O PHE Q 224 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'Q' and resid 133 through 136 removed outlier: 5.509A pdb=" N THR Q 134 " --> pdb=" O VAL Q 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL Q 69 " --> pdb=" O THR Q 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE Q 74 " --> pdb=" O VAL Q 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL Q 196 " --> pdb=" O PHE Q 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU Q 203 " --> pdb=" O VAL Q 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL Q 118 " --> pdb=" O GLU Q 203 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'Q' and resid 133 through 136 removed outlier: 5.509A pdb=" N THR Q 134 " --> pdb=" O VAL Q 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL Q 69 " --> pdb=" O THR Q 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE Q 74 " --> pdb=" O VAL Q 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL Q 196 " --> pdb=" O PHE Q 74 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N LYS Q 164 " --> pdb=" O VAL Q 196 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'R' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN R 220 " --> pdb=" O ILE R 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE R 98 " --> pdb=" O GLN R 220 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N ARG R 222 " --> pdb=" O TYR R 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR R 96 " --> pdb=" O ARG R 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE R 224 " --> pdb=" O GLU R 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU R 94 " --> pdb=" O PHE R 224 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS R 157 " --> pdb=" O PHE R 105 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'R' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN R 220 " --> pdb=" O ILE R 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE R 98 " --> pdb=" O GLN R 220 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N ARG R 222 " --> pdb=" O TYR R 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR R 96 " --> pdb=" O ARG R 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE R 224 " --> pdb=" O GLU R 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU R 94 " --> pdb=" O PHE R 224 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'R' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR R 134 " --> pdb=" O VAL R 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL R 69 " --> pdb=" O THR R 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE R 74 " --> pdb=" O VAL R 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL R 196 " --> pdb=" O PHE R 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU R 203 " --> pdb=" O VAL R 118 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N VAL R 118 " --> pdb=" O GLU R 203 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'R' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR R 134 " --> pdb=" O VAL R 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL R 69 " --> pdb=" O THR R 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE R 74 " --> pdb=" O VAL R 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL R 196 " --> pdb=" O PHE R 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS R 164 " --> pdb=" O VAL R 196 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'S' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN S 220 " --> pdb=" O ILE S 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE S 98 " --> pdb=" O GLN S 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG S 222 " --> pdb=" O TYR S 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR S 96 " --> pdb=" O ARG S 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE S 224 " --> pdb=" O GLU S 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU S 94 " --> pdb=" O PHE S 224 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS S 157 " --> pdb=" O PHE S 105 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'S' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN S 220 " --> pdb=" O ILE S 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE S 98 " --> pdb=" O GLN S 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG S 222 " --> pdb=" O TYR S 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR S 96 " --> pdb=" O ARG S 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE S 224 " --> pdb=" O GLU S 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU S 94 " --> pdb=" O PHE S 224 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'S' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR S 134 " --> pdb=" O VAL S 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL S 69 " --> pdb=" O THR S 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE S 74 " --> pdb=" O VAL S 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL S 196 " --> pdb=" O PHE S 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU S 203 " --> pdb=" O VAL S 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL S 118 " --> pdb=" O GLU S 203 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'S' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR S 134 " --> pdb=" O VAL S 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL S 69 " --> pdb=" O THR S 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE S 74 " --> pdb=" O VAL S 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL S 196 " --> pdb=" O PHE S 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS S 164 " --> pdb=" O VAL S 196 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'T' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN T 220 " --> pdb=" O ILE T 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE T 98 " --> pdb=" O GLN T 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG T 222 " --> pdb=" O TYR T 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR T 96 " --> pdb=" O ARG T 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE T 224 " --> pdb=" O GLU T 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU T 94 " --> pdb=" O PHE T 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS T 157 " --> pdb=" O PHE T 105 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'T' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN T 220 " --> pdb=" O ILE T 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE T 98 " --> pdb=" O GLN T 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG T 222 " --> pdb=" O TYR T 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR T 96 " --> pdb=" O ARG T 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE T 224 " --> pdb=" O GLU T 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU T 94 " --> pdb=" O PHE T 224 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'T' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR T 134 " --> pdb=" O VAL T 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL T 69 " --> pdb=" O THR T 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE T 74 " --> pdb=" O VAL T 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL T 196 " --> pdb=" O PHE T 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU T 203 " --> pdb=" O VAL T 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL T 118 " --> pdb=" O GLU T 203 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'T' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR T 134 " --> pdb=" O VAL T 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL T 69 " --> pdb=" O THR T 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE T 74 " --> pdb=" O VAL T 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL T 196 " --> pdb=" O PHE T 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS T 164 " --> pdb=" O VAL T 196 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'U' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN U 220 " --> pdb=" O ILE U 98 " (cutoff:3.500A) removed outlier: 5.447A pdb=" N ILE U 98 " --> pdb=" O GLN U 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG U 222 " --> pdb=" O TYR U 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR U 96 " --> pdb=" O ARG U 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE U 224 " --> pdb=" O GLU U 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU U 94 " --> pdb=" O PHE U 224 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS U 157 " --> pdb=" O PHE U 105 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'U' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN U 220 " --> pdb=" O ILE U 98 " (cutoff:3.500A) removed outlier: 5.447A pdb=" N ILE U 98 " --> pdb=" O GLN U 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG U 222 " --> pdb=" O TYR U 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR U 96 " --> pdb=" O ARG U 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE U 224 " --> pdb=" O GLU U 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU U 94 " --> pdb=" O PHE U 224 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'U' and resid 133 through 136 removed outlier: 5.509A pdb=" N THR U 134 " --> pdb=" O VAL U 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL U 69 " --> pdb=" O THR U 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE U 74 " --> pdb=" O VAL U 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL U 196 " --> pdb=" O PHE U 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU U 203 " --> pdb=" O VAL U 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL U 118 " --> pdb=" O GLU U 203 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'U' and resid 133 through 136 removed outlier: 5.509A pdb=" N THR U 134 " --> pdb=" O VAL U 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL U 69 " --> pdb=" O THR U 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE U 74 " --> pdb=" O VAL U 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL U 196 " --> pdb=" O PHE U 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS U 164 " --> pdb=" O VAL U 196 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'V' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN V 220 " --> pdb=" O ILE V 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE V 98 " --> pdb=" O GLN V 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG V 222 " --> pdb=" O TYR V 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR V 96 " --> pdb=" O ARG V 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE V 224 " --> pdb=" O GLU V 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU V 94 " --> pdb=" O PHE V 224 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS V 157 " --> pdb=" O PHE V 105 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'V' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN V 220 " --> pdb=" O ILE V 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE V 98 " --> pdb=" O GLN V 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG V 222 " --> pdb=" O TYR V 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR V 96 " --> pdb=" O ARG V 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE V 224 " --> pdb=" O GLU V 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU V 94 " --> pdb=" O PHE V 224 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'V' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR V 134 " --> pdb=" O VAL V 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL V 69 " --> pdb=" O THR V 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE V 74 " --> pdb=" O VAL V 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL V 196 " --> pdb=" O PHE V 74 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N GLU V 203 " --> pdb=" O VAL V 118 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N VAL V 118 " --> pdb=" O GLU V 203 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'V' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR V 134 " --> pdb=" O VAL V 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL V 69 " --> pdb=" O THR V 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE V 74 " --> pdb=" O VAL V 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL V 196 " --> pdb=" O PHE V 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS V 164 " --> pdb=" O VAL V 196 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'W' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN W 220 " --> pdb=" O ILE W 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE W 98 " --> pdb=" O GLN W 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG W 222 " --> pdb=" O TYR W 96 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N TYR W 96 " --> pdb=" O ARG W 222 " (cutoff:3.500A) removed outlier: 8.356A pdb=" N PHE W 224 " --> pdb=" O GLU W 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU W 94 " --> pdb=" O PHE W 224 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS W 157 " --> pdb=" O PHE W 105 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'W' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN W 220 " --> pdb=" O ILE W 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE W 98 " --> pdb=" O GLN W 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG W 222 " --> pdb=" O TYR W 96 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N TYR W 96 " --> pdb=" O ARG W 222 " (cutoff:3.500A) removed outlier: 8.356A pdb=" N PHE W 224 " --> pdb=" O GLU W 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU W 94 " --> pdb=" O PHE W 224 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'W' and resid 133 through 136 removed outlier: 5.509A pdb=" N THR W 134 " --> pdb=" O VAL W 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL W 69 " --> pdb=" O THR W 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE W 74 " --> pdb=" O VAL W 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL W 196 " --> pdb=" O PHE W 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU W 203 " --> pdb=" O VAL W 118 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N VAL W 118 " --> pdb=" O GLU W 203 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'W' and resid 133 through 136 removed outlier: 5.509A pdb=" N THR W 134 " --> pdb=" O VAL W 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL W 69 " --> pdb=" O THR W 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE W 74 " --> pdb=" O VAL W 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL W 196 " --> pdb=" O PHE W 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS W 164 " --> pdb=" O VAL W 196 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain 'X' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN X 220 " --> pdb=" O ILE X 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE X 98 " --> pdb=" O GLN X 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG X 222 " --> pdb=" O TYR X 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR X 96 " --> pdb=" O ARG X 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE X 224 " --> pdb=" O GLU X 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU X 94 " --> pdb=" O PHE X 224 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS X 157 " --> pdb=" O PHE X 105 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'X' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN X 220 " --> pdb=" O ILE X 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE X 98 " --> pdb=" O GLN X 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG X 222 " --> pdb=" O TYR X 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR X 96 " --> pdb=" O ARG X 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE X 224 " --> pdb=" O GLU X 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU X 94 " --> pdb=" O PHE X 224 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 'X' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR X 134 " --> pdb=" O VAL X 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL X 69 " --> pdb=" O THR X 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE X 74 " --> pdb=" O VAL X 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL X 196 " --> pdb=" O PHE X 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU X 203 " --> pdb=" O VAL X 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL X 118 " --> pdb=" O GLU X 203 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 'X' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR X 134 " --> pdb=" O VAL X 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL X 69 " --> pdb=" O THR X 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE X 74 " --> pdb=" O VAL X 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL X 196 " --> pdb=" O PHE X 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS X 164 " --> pdb=" O VAL X 196 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain 'Y' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN Y 220 " --> pdb=" O ILE Y 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE Y 98 " --> pdb=" O GLN Y 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG Y 222 " --> pdb=" O TYR Y 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR Y 96 " --> pdb=" O ARG Y 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE Y 224 " --> pdb=" O GLU Y 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU Y 94 " --> pdb=" O PHE Y 224 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS Y 157 " --> pdb=" O PHE Y 105 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain 'Y' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN Y 220 " --> pdb=" O ILE Y 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE Y 98 " --> pdb=" O GLN Y 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG Y 222 " --> pdb=" O TYR Y 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR Y 96 " --> pdb=" O ARG Y 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE Y 224 " --> pdb=" O GLU Y 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU Y 94 " --> pdb=" O PHE Y 224 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain 'Y' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR Y 134 " --> pdb=" O VAL Y 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL Y 69 " --> pdb=" O THR Y 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE Y 74 " --> pdb=" O VAL Y 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL Y 196 " --> pdb=" O PHE Y 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU Y 203 " --> pdb=" O VAL Y 118 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N VAL Y 118 " --> pdb=" O GLU Y 203 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'Y' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR Y 134 " --> pdb=" O VAL Y 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL Y 69 " --> pdb=" O THR Y 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE Y 74 " --> pdb=" O VAL Y 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL Y 196 " --> pdb=" O PHE Y 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS Y 164 " --> pdb=" O VAL Y 196 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain 'Z' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN Z 220 " --> pdb=" O ILE Z 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE Z 98 " --> pdb=" O GLN Z 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG Z 222 " --> pdb=" O TYR Z 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR Z 96 " --> pdb=" O ARG Z 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE Z 224 " --> pdb=" O GLU Z 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU Z 94 " --> pdb=" O PHE Z 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS Z 157 " --> pdb=" O PHE Z 105 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'Z' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN Z 220 " --> pdb=" O ILE Z 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE Z 98 " --> pdb=" O GLN Z 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG Z 222 " --> pdb=" O TYR Z 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR Z 96 " --> pdb=" O ARG Z 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE Z 224 " --> pdb=" O GLU Z 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU Z 94 " --> pdb=" O PHE Z 224 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain 'Z' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR Z 134 " --> pdb=" O VAL Z 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL Z 69 " --> pdb=" O THR Z 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE Z 74 " --> pdb=" O VAL Z 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL Z 196 " --> pdb=" O PHE Z 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU Z 203 " --> pdb=" O VAL Z 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL Z 118 " --> pdb=" O GLU Z 203 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'Z' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR Z 134 " --> pdb=" O VAL Z 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL Z 69 " --> pdb=" O THR Z 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE Z 74 " --> pdb=" O VAL Z 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL Z 196 " --> pdb=" O PHE Z 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS Z 164 " --> pdb=" O VAL Z 196 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain '0' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN 0 220 " --> pdb=" O ILE 0 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE 0 98 " --> pdb=" O GLN 0 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG 0 222 " --> pdb=" O TYR 0 96 " (cutoff:3.500A) removed outlier: 5.509A pdb=" N TYR 0 96 " --> pdb=" O ARG 0 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE 0 224 " --> pdb=" O GLU 0 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU 0 94 " --> pdb=" O PHE 0 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS 0 157 " --> pdb=" O PHE 0 105 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain '0' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN 0 220 " --> pdb=" O ILE 0 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE 0 98 " --> pdb=" O GLN 0 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG 0 222 " --> pdb=" O TYR 0 96 " (cutoff:3.500A) removed outlier: 5.509A pdb=" N TYR 0 96 " --> pdb=" O ARG 0 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE 0 224 " --> pdb=" O GLU 0 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU 0 94 " --> pdb=" O PHE 0 224 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain '0' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR 0 134 " --> pdb=" O VAL 0 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL 0 69 " --> pdb=" O THR 0 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE 0 74 " --> pdb=" O VAL 0 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL 0 196 " --> pdb=" O PHE 0 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU 0 203 " --> pdb=" O VAL 0 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL 0 118 " --> pdb=" O GLU 0 203 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain '0' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR 0 134 " --> pdb=" O VAL 0 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL 0 69 " --> pdb=" O THR 0 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE 0 74 " --> pdb=" O VAL 0 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL 0 196 " --> pdb=" O PHE 0 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS 0 164 " --> pdb=" O VAL 0 196 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain '1' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN 1 220 " --> pdb=" O ILE 1 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE 1 98 " --> pdb=" O GLN 1 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG 1 222 " --> pdb=" O TYR 1 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR 1 96 " --> pdb=" O ARG 1 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE 1 224 " --> pdb=" O GLU 1 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU 1 94 " --> pdb=" O PHE 1 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS 1 157 " --> pdb=" O PHE 1 105 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain '1' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN 1 220 " --> pdb=" O ILE 1 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE 1 98 " --> pdb=" O GLN 1 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG 1 222 " --> pdb=" O TYR 1 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR 1 96 " --> pdb=" O ARG 1 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE 1 224 " --> pdb=" O GLU 1 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU 1 94 " --> pdb=" O PHE 1 224 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain '1' and resid 133 through 136 removed outlier: 5.509A pdb=" N THR 1 134 " --> pdb=" O VAL 1 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL 1 69 " --> pdb=" O THR 1 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE 1 74 " --> pdb=" O VAL 1 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL 1 196 " --> pdb=" O PHE 1 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU 1 203 " --> pdb=" O VAL 1 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL 1 118 " --> pdb=" O GLU 1 203 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain '1' and resid 133 through 136 removed outlier: 5.509A pdb=" N THR 1 134 " --> pdb=" O VAL 1 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL 1 69 " --> pdb=" O THR 1 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE 1 74 " --> pdb=" O VAL 1 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL 1 196 " --> pdb=" O PHE 1 74 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N LYS 1 164 " --> pdb=" O VAL 1 196 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain '2' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN 2 220 " --> pdb=" O ILE 2 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE 2 98 " --> pdb=" O GLN 2 220 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N ARG 2 222 " --> pdb=" O TYR 2 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR 2 96 " --> pdb=" O ARG 2 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE 2 224 " --> pdb=" O GLU 2 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU 2 94 " --> pdb=" O PHE 2 224 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS 2 157 " --> pdb=" O PHE 2 105 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain '2' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN 2 220 " --> pdb=" O ILE 2 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE 2 98 " --> pdb=" O GLN 2 220 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N ARG 2 222 " --> pdb=" O TYR 2 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR 2 96 " --> pdb=" O ARG 2 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE 2 224 " --> pdb=" O GLU 2 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU 2 94 " --> pdb=" O PHE 2 224 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain '2' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR 2 134 " --> pdb=" O VAL 2 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL 2 69 " --> pdb=" O THR 2 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE 2 74 " --> pdb=" O VAL 2 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL 2 196 " --> pdb=" O PHE 2 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU 2 203 " --> pdb=" O VAL 2 118 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N VAL 2 118 " --> pdb=" O GLU 2 203 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain '2' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR 2 134 " --> pdb=" O VAL 2 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL 2 69 " --> pdb=" O THR 2 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE 2 74 " --> pdb=" O VAL 2 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL 2 196 " --> pdb=" O PHE 2 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS 2 164 " --> pdb=" O VAL 2 196 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain '3' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN 3 220 " --> pdb=" O ILE 3 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE 3 98 " --> pdb=" O GLN 3 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG 3 222 " --> pdb=" O TYR 3 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR 3 96 " --> pdb=" O ARG 3 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE 3 224 " --> pdb=" O GLU 3 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU 3 94 " --> pdb=" O PHE 3 224 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS 3 157 " --> pdb=" O PHE 3 105 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain '3' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN 3 220 " --> pdb=" O ILE 3 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE 3 98 " --> pdb=" O GLN 3 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG 3 222 " --> pdb=" O TYR 3 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR 3 96 " --> pdb=" O ARG 3 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE 3 224 " --> pdb=" O GLU 3 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU 3 94 " --> pdb=" O PHE 3 224 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain '3' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR 3 134 " --> pdb=" O VAL 3 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL 3 69 " --> pdb=" O THR 3 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE 3 74 " --> pdb=" O VAL 3 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL 3 196 " --> pdb=" O PHE 3 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU 3 203 " --> pdb=" O VAL 3 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL 3 118 " --> pdb=" O GLU 3 203 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain '3' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR 3 134 " --> pdb=" O VAL 3 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL 3 69 " --> pdb=" O THR 3 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE 3 74 " --> pdb=" O VAL 3 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL 3 196 " --> pdb=" O PHE 3 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS 3 164 " --> pdb=" O VAL 3 196 " (cutoff:3.500A) Processing sheet with id=121, first strand: chain '4' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN 4 220 " --> pdb=" O ILE 4 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE 4 98 " --> pdb=" O GLN 4 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG 4 222 " --> pdb=" O TYR 4 96 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N TYR 4 96 " --> pdb=" O ARG 4 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE 4 224 " --> pdb=" O GLU 4 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU 4 94 " --> pdb=" O PHE 4 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS 4 157 " --> pdb=" O PHE 4 105 " (cutoff:3.500A) Processing sheet with id=122, first strand: chain '4' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN 4 220 " --> pdb=" O ILE 4 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE 4 98 " --> pdb=" O GLN 4 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG 4 222 " --> pdb=" O TYR 4 96 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N TYR 4 96 " --> pdb=" O ARG 4 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE 4 224 " --> pdb=" O GLU 4 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU 4 94 " --> pdb=" O PHE 4 224 " (cutoff:3.500A) Processing sheet with id=123, first strand: chain '4' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR 4 134 " --> pdb=" O VAL 4 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL 4 69 " --> pdb=" O THR 4 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE 4 74 " --> pdb=" O VAL 4 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL 4 196 " --> pdb=" O PHE 4 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU 4 203 " --> pdb=" O VAL 4 118 " (cutoff:3.500A) removed outlier: 6.192A pdb=" N VAL 4 118 " --> pdb=" O GLU 4 203 " (cutoff:3.500A) Processing sheet with id=124, first strand: chain '4' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR 4 134 " --> pdb=" O VAL 4 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL 4 69 " --> pdb=" O THR 4 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE 4 74 " --> pdb=" O VAL 4 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL 4 196 " --> pdb=" O PHE 4 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS 4 164 " --> pdb=" O VAL 4 196 " (cutoff:3.500A) Processing sheet with id=125, first strand: chain '5' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN 5 220 " --> pdb=" O ILE 5 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE 5 98 " --> pdb=" O GLN 5 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG 5 222 " --> pdb=" O TYR 5 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR 5 96 " --> pdb=" O ARG 5 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE 5 224 " --> pdb=" O GLU 5 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU 5 94 " --> pdb=" O PHE 5 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS 5 157 " --> pdb=" O PHE 5 105 " (cutoff:3.500A) Processing sheet with id=126, first strand: chain '5' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN 5 220 " --> pdb=" O ILE 5 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE 5 98 " --> pdb=" O GLN 5 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG 5 222 " --> pdb=" O TYR 5 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR 5 96 " --> pdb=" O ARG 5 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE 5 224 " --> pdb=" O GLU 5 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU 5 94 " --> pdb=" O PHE 5 224 " (cutoff:3.500A) Processing sheet with id=127, first strand: chain '5' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR 5 134 " --> pdb=" O VAL 5 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL 5 69 " --> pdb=" O THR 5 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE 5 74 " --> pdb=" O VAL 5 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL 5 196 " --> pdb=" O PHE 5 74 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N GLU 5 203 " --> pdb=" O VAL 5 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL 5 118 " --> pdb=" O GLU 5 203 " (cutoff:3.500A) Processing sheet with id=128, first strand: chain '5' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR 5 134 " --> pdb=" O VAL 5 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL 5 69 " --> pdb=" O THR 5 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE 5 74 " --> pdb=" O VAL 5 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL 5 196 " --> pdb=" O PHE 5 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS 5 164 " --> pdb=" O VAL 5 196 " (cutoff:3.500A) Processing sheet with id=129, first strand: chain '6' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN 6 220 " --> pdb=" O ILE 6 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE 6 98 " --> pdb=" O GLN 6 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG 6 222 " --> pdb=" O TYR 6 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR 6 96 " --> pdb=" O ARG 6 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE 6 224 " --> pdb=" O GLU 6 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU 6 94 " --> pdb=" O PHE 6 224 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N HIS 6 157 " --> pdb=" O PHE 6 105 " (cutoff:3.500A) Processing sheet with id=130, first strand: chain '6' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN 6 220 " --> pdb=" O ILE 6 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE 6 98 " --> pdb=" O GLN 6 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG 6 222 " --> pdb=" O TYR 6 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR 6 96 " --> pdb=" O ARG 6 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE 6 224 " --> pdb=" O GLU 6 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU 6 94 " --> pdb=" O PHE 6 224 " (cutoff:3.500A) Processing sheet with id=131, first strand: chain '6' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR 6 134 " --> pdb=" O VAL 6 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL 6 69 " --> pdb=" O THR 6 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE 6 74 " --> pdb=" O VAL 6 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL 6 196 " --> pdb=" O PHE 6 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU 6 203 " --> pdb=" O VAL 6 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL 6 118 " --> pdb=" O GLU 6 203 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain '6' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR 6 134 " --> pdb=" O VAL 6 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL 6 69 " --> pdb=" O THR 6 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE 6 74 " --> pdb=" O VAL 6 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL 6 196 " --> pdb=" O PHE 6 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS 6 164 " --> pdb=" O VAL 6 196 " (cutoff:3.500A) Processing sheet with id=133, first strand: chain '7' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN 7 220 " --> pdb=" O ILE 7 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE 7 98 " --> pdb=" O GLN 7 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG 7 222 " --> pdb=" O TYR 7 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR 7 96 " --> pdb=" O ARG 7 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE 7 224 " --> pdb=" O GLU 7 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU 7 94 " --> pdb=" O PHE 7 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS 7 157 " --> pdb=" O PHE 7 105 " (cutoff:3.500A) Processing sheet with id=134, first strand: chain '7' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN 7 220 " --> pdb=" O ILE 7 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE 7 98 " --> pdb=" O GLN 7 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG 7 222 " --> pdb=" O TYR 7 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR 7 96 " --> pdb=" O ARG 7 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE 7 224 " --> pdb=" O GLU 7 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU 7 94 " --> pdb=" O PHE 7 224 " (cutoff:3.500A) Processing sheet with id=135, first strand: chain '7' and resid 133 through 136 removed outlier: 5.509A pdb=" N THR 7 134 " --> pdb=" O VAL 7 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL 7 69 " --> pdb=" O THR 7 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE 7 74 " --> pdb=" O VAL 7 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL 7 196 " --> pdb=" O PHE 7 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU 7 203 " --> pdb=" O VAL 7 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL 7 118 " --> pdb=" O GLU 7 203 " (cutoff:3.500A) Processing sheet with id=136, first strand: chain '7' and resid 133 through 136 removed outlier: 5.509A pdb=" N THR 7 134 " --> pdb=" O VAL 7 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL 7 69 " --> pdb=" O THR 7 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE 7 74 " --> pdb=" O VAL 7 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL 7 196 " --> pdb=" O PHE 7 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS 7 164 " --> pdb=" O VAL 7 196 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain '8' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN 8 220 " --> pdb=" O ILE 8 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE 8 98 " --> pdb=" O GLN 8 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG 8 222 " --> pdb=" O TYR 8 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR 8 96 " --> pdb=" O ARG 8 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE 8 224 " --> pdb=" O GLU 8 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU 8 94 " --> pdb=" O PHE 8 224 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS 8 157 " --> pdb=" O PHE 8 105 " (cutoff:3.500A) Processing sheet with id=138, first strand: chain '8' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN 8 220 " --> pdb=" O ILE 8 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE 8 98 " --> pdb=" O GLN 8 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG 8 222 " --> pdb=" O TYR 8 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR 8 96 " --> pdb=" O ARG 8 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE 8 224 " --> pdb=" O GLU 8 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU 8 94 " --> pdb=" O PHE 8 224 " (cutoff:3.500A) Processing sheet with id=139, first strand: chain '8' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR 8 134 " --> pdb=" O VAL 8 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL 8 69 " --> pdb=" O THR 8 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE 8 74 " --> pdb=" O VAL 8 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL 8 196 " --> pdb=" O PHE 8 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU 8 203 " --> pdb=" O VAL 8 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL 8 118 " --> pdb=" O GLU 8 203 " (cutoff:3.500A) Processing sheet with id=140, first strand: chain '8' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR 8 134 " --> pdb=" O VAL 8 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL 8 69 " --> pdb=" O THR 8 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE 8 74 " --> pdb=" O VAL 8 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL 8 196 " --> pdb=" O PHE 8 74 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N LYS 8 164 " --> pdb=" O VAL 8 196 " (cutoff:3.500A) Processing sheet with id=141, first strand: chain '9' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN 9 220 " --> pdb=" O ILE 9 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE 9 98 " --> pdb=" O GLN 9 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG 9 222 " --> pdb=" O TYR 9 96 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N TYR 9 96 " --> pdb=" O ARG 9 222 " (cutoff:3.500A) removed outlier: 8.356A pdb=" N PHE 9 224 " --> pdb=" O GLU 9 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU 9 94 " --> pdb=" O PHE 9 224 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS 9 157 " --> pdb=" O PHE 9 105 " (cutoff:3.500A) Processing sheet with id=142, first strand: chain '9' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN 9 220 " --> pdb=" O ILE 9 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE 9 98 " --> pdb=" O GLN 9 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG 9 222 " --> pdb=" O TYR 9 96 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N TYR 9 96 " --> pdb=" O ARG 9 222 " (cutoff:3.500A) removed outlier: 8.356A pdb=" N PHE 9 224 " --> pdb=" O GLU 9 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU 9 94 " --> pdb=" O PHE 9 224 " (cutoff:3.500A) Processing sheet with id=143, first strand: chain '9' and resid 133 through 136 removed outlier: 5.509A pdb=" N THR 9 134 " --> pdb=" O VAL 9 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL 9 69 " --> pdb=" O THR 9 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE 9 74 " --> pdb=" O VAL 9 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL 9 196 " --> pdb=" O PHE 9 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU 9 203 " --> pdb=" O VAL 9 118 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N VAL 9 118 " --> pdb=" O GLU 9 203 " (cutoff:3.500A) Processing sheet with id=144, first strand: chain '9' and resid 133 through 136 removed outlier: 5.509A pdb=" N THR 9 134 " --> pdb=" O VAL 9 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL 9 69 " --> pdb=" O THR 9 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE 9 74 " --> pdb=" O VAL 9 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL 9 196 " --> pdb=" O PHE 9 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS 9 164 " --> pdb=" O VAL 9 196 " (cutoff:3.500A) Processing sheet with id=145, first strand: chain 'a' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN a 220 " --> pdb=" O ILE a 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE a 98 " --> pdb=" O GLN a 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG a 222 " --> pdb=" O TYR a 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR a 96 " --> pdb=" O ARG a 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE a 224 " --> pdb=" O GLU a 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU a 94 " --> pdb=" O PHE a 224 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS a 157 " --> pdb=" O PHE a 105 " (cutoff:3.500A) Processing sheet with id=146, first strand: chain 'a' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN a 220 " --> pdb=" O ILE a 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE a 98 " --> pdb=" O GLN a 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG a 222 " --> pdb=" O TYR a 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR a 96 " --> pdb=" O ARG a 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE a 224 " --> pdb=" O GLU a 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU a 94 " --> pdb=" O PHE a 224 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain 'a' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR a 134 " --> pdb=" O VAL a 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL a 69 " --> pdb=" O THR a 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE a 74 " --> pdb=" O VAL a 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL a 196 " --> pdb=" O PHE a 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU a 203 " --> pdb=" O VAL a 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL a 118 " --> pdb=" O GLU a 203 " (cutoff:3.500A) Processing sheet with id=148, first strand: chain 'a' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR a 134 " --> pdb=" O VAL a 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL a 69 " --> pdb=" O THR a 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE a 74 " --> pdb=" O VAL a 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL a 196 " --> pdb=" O PHE a 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS a 164 " --> pdb=" O VAL a 196 " (cutoff:3.500A) Processing sheet with id=149, first strand: chain 'b' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN b 220 " --> pdb=" O ILE b 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE b 98 " --> pdb=" O GLN b 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG b 222 " --> pdb=" O TYR b 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR b 96 " --> pdb=" O ARG b 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE b 224 " --> pdb=" O GLU b 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU b 94 " --> pdb=" O PHE b 224 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS b 157 " --> pdb=" O PHE b 105 " (cutoff:3.500A) Processing sheet with id=150, first strand: chain 'b' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN b 220 " --> pdb=" O ILE b 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE b 98 " --> pdb=" O GLN b 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG b 222 " --> pdb=" O TYR b 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR b 96 " --> pdb=" O ARG b 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE b 224 " --> pdb=" O GLU b 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU b 94 " --> pdb=" O PHE b 224 " (cutoff:3.500A) Processing sheet with id=151, first strand: chain 'b' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR b 134 " --> pdb=" O VAL b 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL b 69 " --> pdb=" O THR b 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE b 74 " --> pdb=" O VAL b 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL b 196 " --> pdb=" O PHE b 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU b 203 " --> pdb=" O VAL b 118 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N VAL b 118 " --> pdb=" O GLU b 203 " (cutoff:3.500A) Processing sheet with id=152, first strand: chain 'b' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR b 134 " --> pdb=" O VAL b 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL b 69 " --> pdb=" O THR b 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE b 74 " --> pdb=" O VAL b 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL b 196 " --> pdb=" O PHE b 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS b 164 " --> pdb=" O VAL b 196 " (cutoff:3.500A) Processing sheet with id=153, first strand: chain 'c' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN c 220 " --> pdb=" O ILE c 98 " (cutoff:3.500A) removed outlier: 5.447A pdb=" N ILE c 98 " --> pdb=" O GLN c 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG c 222 " --> pdb=" O TYR c 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR c 96 " --> pdb=" O ARG c 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE c 224 " --> pdb=" O GLU c 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU c 94 " --> pdb=" O PHE c 224 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS c 157 " --> pdb=" O PHE c 105 " (cutoff:3.500A) Processing sheet with id=154, first strand: chain 'c' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN c 220 " --> pdb=" O ILE c 98 " (cutoff:3.500A) removed outlier: 5.447A pdb=" N ILE c 98 " --> pdb=" O GLN c 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG c 222 " --> pdb=" O TYR c 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR c 96 " --> pdb=" O ARG c 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE c 224 " --> pdb=" O GLU c 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU c 94 " --> pdb=" O PHE c 224 " (cutoff:3.500A) Processing sheet with id=155, first strand: chain 'c' and resid 133 through 136 removed outlier: 5.509A pdb=" N THR c 134 " --> pdb=" O VAL c 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL c 69 " --> pdb=" O THR c 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE c 74 " --> pdb=" O VAL c 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL c 196 " --> pdb=" O PHE c 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU c 203 " --> pdb=" O VAL c 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL c 118 " --> pdb=" O GLU c 203 " (cutoff:3.500A) Processing sheet with id=156, first strand: chain 'c' and resid 133 through 136 removed outlier: 5.509A pdb=" N THR c 134 " --> pdb=" O VAL c 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL c 69 " --> pdb=" O THR c 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE c 74 " --> pdb=" O VAL c 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL c 196 " --> pdb=" O PHE c 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS c 164 " --> pdb=" O VAL c 196 " (cutoff:3.500A) Processing sheet with id=157, first strand: chain 'd' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN d 220 " --> pdb=" O ILE d 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE d 98 " --> pdb=" O GLN d 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG d 222 " --> pdb=" O TYR d 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR d 96 " --> pdb=" O ARG d 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE d 224 " --> pdb=" O GLU d 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU d 94 " --> pdb=" O PHE d 224 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS d 157 " --> pdb=" O PHE d 105 " (cutoff:3.500A) Processing sheet with id=158, first strand: chain 'd' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN d 220 " --> pdb=" O ILE d 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE d 98 " --> pdb=" O GLN d 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG d 222 " --> pdb=" O TYR d 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR d 96 " --> pdb=" O ARG d 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE d 224 " --> pdb=" O GLU d 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU d 94 " --> pdb=" O PHE d 224 " (cutoff:3.500A) Processing sheet with id=159, first strand: chain 'd' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR d 134 " --> pdb=" O VAL d 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL d 69 " --> pdb=" O THR d 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE d 74 " --> pdb=" O VAL d 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL d 196 " --> pdb=" O PHE d 74 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N GLU d 203 " --> pdb=" O VAL d 118 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N VAL d 118 " --> pdb=" O GLU d 203 " (cutoff:3.500A) Processing sheet with id=160, first strand: chain 'd' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR d 134 " --> pdb=" O VAL d 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL d 69 " --> pdb=" O THR d 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE d 74 " --> pdb=" O VAL d 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL d 196 " --> pdb=" O PHE d 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS d 164 " --> pdb=" O VAL d 196 " (cutoff:3.500A) Processing sheet with id=161, first strand: chain 'e' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN e 220 " --> pdb=" O ILE e 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE e 98 " --> pdb=" O GLN e 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG e 222 " --> pdb=" O TYR e 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR e 96 " --> pdb=" O ARG e 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE e 224 " --> pdb=" O GLU e 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU e 94 " --> pdb=" O PHE e 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS e 157 " --> pdb=" O PHE e 105 " (cutoff:3.500A) Processing sheet with id=162, first strand: chain 'e' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN e 220 " --> pdb=" O ILE e 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE e 98 " --> pdb=" O GLN e 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG e 222 " --> pdb=" O TYR e 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR e 96 " --> pdb=" O ARG e 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE e 224 " --> pdb=" O GLU e 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU e 94 " --> pdb=" O PHE e 224 " (cutoff:3.500A) Processing sheet with id=163, first strand: chain 'e' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR e 134 " --> pdb=" O VAL e 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL e 69 " --> pdb=" O THR e 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE e 74 " --> pdb=" O VAL e 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL e 196 " --> pdb=" O PHE e 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU e 203 " --> pdb=" O VAL e 118 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N VAL e 118 " --> pdb=" O GLU e 203 " (cutoff:3.500A) Processing sheet with id=164, first strand: chain 'e' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR e 134 " --> pdb=" O VAL e 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL e 69 " --> pdb=" O THR e 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE e 74 " --> pdb=" O VAL e 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL e 196 " --> pdb=" O PHE e 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS e 164 " --> pdb=" O VAL e 196 " (cutoff:3.500A) Processing sheet with id=165, first strand: chain 'f' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN f 220 " --> pdb=" O ILE f 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE f 98 " --> pdb=" O GLN f 220 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N ARG f 222 " --> pdb=" O TYR f 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR f 96 " --> pdb=" O ARG f 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE f 224 " --> pdb=" O GLU f 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU f 94 " --> pdb=" O PHE f 224 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS f 157 " --> pdb=" O PHE f 105 " (cutoff:3.500A) Processing sheet with id=166, first strand: chain 'f' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN f 220 " --> pdb=" O ILE f 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE f 98 " --> pdb=" O GLN f 220 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N ARG f 222 " --> pdb=" O TYR f 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR f 96 " --> pdb=" O ARG f 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE f 224 " --> pdb=" O GLU f 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU f 94 " --> pdb=" O PHE f 224 " (cutoff:3.500A) Processing sheet with id=167, first strand: chain 'f' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR f 134 " --> pdb=" O VAL f 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL f 69 " --> pdb=" O THR f 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE f 74 " --> pdb=" O VAL f 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL f 196 " --> pdb=" O PHE f 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU f 203 " --> pdb=" O VAL f 118 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N VAL f 118 " --> pdb=" O GLU f 203 " (cutoff:3.500A) Processing sheet with id=168, first strand: chain 'f' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR f 134 " --> pdb=" O VAL f 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL f 69 " --> pdb=" O THR f 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE f 74 " --> pdb=" O VAL f 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL f 196 " --> pdb=" O PHE f 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS f 164 " --> pdb=" O VAL f 196 " (cutoff:3.500A) Processing sheet with id=169, first strand: chain 'g' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN g 220 " --> pdb=" O ILE g 98 " (cutoff:3.500A) removed outlier: 5.445A pdb=" N ILE g 98 " --> pdb=" O GLN g 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG g 222 " --> pdb=" O TYR g 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR g 96 " --> pdb=" O ARG g 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE g 224 " --> pdb=" O GLU g 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU g 94 " --> pdb=" O PHE g 224 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS g 157 " --> pdb=" O PHE g 105 " (cutoff:3.500A) Processing sheet with id=170, first strand: chain 'g' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN g 220 " --> pdb=" O ILE g 98 " (cutoff:3.500A) removed outlier: 5.445A pdb=" N ILE g 98 " --> pdb=" O GLN g 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG g 222 " --> pdb=" O TYR g 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR g 96 " --> pdb=" O ARG g 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE g 224 " --> pdb=" O GLU g 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU g 94 " --> pdb=" O PHE g 224 " (cutoff:3.500A) Processing sheet with id=171, first strand: chain 'g' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR g 134 " --> pdb=" O VAL g 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL g 69 " --> pdb=" O THR g 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE g 74 " --> pdb=" O VAL g 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL g 196 " --> pdb=" O PHE g 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU g 203 " --> pdb=" O VAL g 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL g 118 " --> pdb=" O GLU g 203 " (cutoff:3.500A) Processing sheet with id=172, first strand: chain 'g' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR g 134 " --> pdb=" O VAL g 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL g 69 " --> pdb=" O THR g 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE g 74 " --> pdb=" O VAL g 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL g 196 " --> pdb=" O PHE g 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS g 164 " --> pdb=" O VAL g 196 " (cutoff:3.500A) Processing sheet with id=173, first strand: chain 'h' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN h 220 " --> pdb=" O ILE h 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE h 98 " --> pdb=" O GLN h 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG h 222 " --> pdb=" O TYR h 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR h 96 " --> pdb=" O ARG h 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE h 224 " --> pdb=" O GLU h 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU h 94 " --> pdb=" O PHE h 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS h 157 " --> pdb=" O PHE h 105 " (cutoff:3.500A) Processing sheet with id=174, first strand: chain 'h' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN h 220 " --> pdb=" O ILE h 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE h 98 " --> pdb=" O GLN h 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG h 222 " --> pdb=" O TYR h 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR h 96 " --> pdb=" O ARG h 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE h 224 " --> pdb=" O GLU h 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU h 94 " --> pdb=" O PHE h 224 " (cutoff:3.500A) Processing sheet with id=175, first strand: chain 'h' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR h 134 " --> pdb=" O VAL h 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL h 69 " --> pdb=" O THR h 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE h 74 " --> pdb=" O VAL h 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL h 196 " --> pdb=" O PHE h 74 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N GLU h 203 " --> pdb=" O VAL h 118 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N VAL h 118 " --> pdb=" O GLU h 203 " (cutoff:3.500A) Processing sheet with id=176, first strand: chain 'h' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR h 134 " --> pdb=" O VAL h 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL h 69 " --> pdb=" O THR h 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE h 74 " --> pdb=" O VAL h 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL h 196 " --> pdb=" O PHE h 74 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N LYS h 164 " --> pdb=" O VAL h 196 " (cutoff:3.500A) Processing sheet with id=177, first strand: chain 'i' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN i 220 " --> pdb=" O ILE i 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE i 98 " --> pdb=" O GLN i 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG i 222 " --> pdb=" O TYR i 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR i 96 " --> pdb=" O ARG i 222 " (cutoff:3.500A) removed outlier: 8.356A pdb=" N PHE i 224 " --> pdb=" O GLU i 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU i 94 " --> pdb=" O PHE i 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS i 157 " --> pdb=" O PHE i 105 " (cutoff:3.500A) Processing sheet with id=178, first strand: chain 'i' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN i 220 " --> pdb=" O ILE i 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE i 98 " --> pdb=" O GLN i 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG i 222 " --> pdb=" O TYR i 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR i 96 " --> pdb=" O ARG i 222 " (cutoff:3.500A) removed outlier: 8.356A pdb=" N PHE i 224 " --> pdb=" O GLU i 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU i 94 " --> pdb=" O PHE i 224 " (cutoff:3.500A) Processing sheet with id=179, first strand: chain 'i' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR i 134 " --> pdb=" O VAL i 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL i 69 " --> pdb=" O THR i 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE i 74 " --> pdb=" O VAL i 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL i 196 " --> pdb=" O PHE i 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU i 203 " --> pdb=" O VAL i 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL i 118 " --> pdb=" O GLU i 203 " (cutoff:3.500A) Processing sheet with id=180, first strand: chain 'i' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR i 134 " --> pdb=" O VAL i 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL i 69 " --> pdb=" O THR i 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE i 74 " --> pdb=" O VAL i 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL i 196 " --> pdb=" O PHE i 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS i 164 " --> pdb=" O VAL i 196 " (cutoff:3.500A) Processing sheet with id=181, first strand: chain 'j' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN j 220 " --> pdb=" O ILE j 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE j 98 " --> pdb=" O GLN j 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG j 222 " --> pdb=" O TYR j 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR j 96 " --> pdb=" O ARG j 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE j 224 " --> pdb=" O GLU j 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU j 94 " --> pdb=" O PHE j 224 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS j 157 " --> pdb=" O PHE j 105 " (cutoff:3.500A) Processing sheet with id=182, first strand: chain 'j' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN j 220 " --> pdb=" O ILE j 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE j 98 " --> pdb=" O GLN j 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG j 222 " --> pdb=" O TYR j 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR j 96 " --> pdb=" O ARG j 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE j 224 " --> pdb=" O GLU j 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU j 94 " --> pdb=" O PHE j 224 " (cutoff:3.500A) Processing sheet with id=183, first strand: chain 'j' and resid 133 through 136 removed outlier: 5.509A pdb=" N THR j 134 " --> pdb=" O VAL j 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL j 69 " --> pdb=" O THR j 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE j 74 " --> pdb=" O VAL j 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL j 196 " --> pdb=" O PHE j 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU j 203 " --> pdb=" O VAL j 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL j 118 " --> pdb=" O GLU j 203 " (cutoff:3.500A) Processing sheet with id=184, first strand: chain 'j' and resid 133 through 136 removed outlier: 5.509A pdb=" N THR j 134 " --> pdb=" O VAL j 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL j 69 " --> pdb=" O THR j 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE j 74 " --> pdb=" O VAL j 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL j 196 " --> pdb=" O PHE j 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS j 164 " --> pdb=" O VAL j 196 " (cutoff:3.500A) Processing sheet with id=185, first strand: chain 'k' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN k 220 " --> pdb=" O ILE k 98 " (cutoff:3.500A) removed outlier: 5.445A pdb=" N ILE k 98 " --> pdb=" O GLN k 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG k 222 " --> pdb=" O TYR k 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR k 96 " --> pdb=" O ARG k 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE k 224 " --> pdb=" O GLU k 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU k 94 " --> pdb=" O PHE k 224 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS k 157 " --> pdb=" O PHE k 105 " (cutoff:3.500A) Processing sheet with id=186, first strand: chain 'k' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN k 220 " --> pdb=" O ILE k 98 " (cutoff:3.500A) removed outlier: 5.445A pdb=" N ILE k 98 " --> pdb=" O GLN k 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG k 222 " --> pdb=" O TYR k 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR k 96 " --> pdb=" O ARG k 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE k 224 " --> pdb=" O GLU k 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU k 94 " --> pdb=" O PHE k 224 " (cutoff:3.500A) Processing sheet with id=187, first strand: chain 'k' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR k 134 " --> pdb=" O VAL k 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL k 69 " --> pdb=" O THR k 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE k 74 " --> pdb=" O VAL k 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL k 196 " --> pdb=" O PHE k 74 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N GLU k 203 " --> pdb=" O VAL k 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL k 118 " --> pdb=" O GLU k 203 " (cutoff:3.500A) Processing sheet with id=188, first strand: chain 'k' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR k 134 " --> pdb=" O VAL k 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL k 69 " --> pdb=" O THR k 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE k 74 " --> pdb=" O VAL k 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL k 196 " --> pdb=" O PHE k 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS k 164 " --> pdb=" O VAL k 196 " (cutoff:3.500A) Processing sheet with id=189, first strand: chain 'l' and resid 45 through 57 removed outlier: 6.582A pdb=" N GLN l 220 " --> pdb=" O ILE l 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE l 98 " --> pdb=" O GLN l 220 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N ARG l 222 " --> pdb=" O TYR l 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR l 96 " --> pdb=" O ARG l 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE l 224 " --> pdb=" O GLU l 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU l 94 " --> pdb=" O PHE l 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS l 157 " --> pdb=" O PHE l 105 " (cutoff:3.500A) Processing sheet with id=190, first strand: chain 'l' and resid 45 through 57 removed outlier: 6.582A pdb=" N GLN l 220 " --> pdb=" O ILE l 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE l 98 " --> pdb=" O GLN l 220 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N ARG l 222 " --> pdb=" O TYR l 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR l 96 " --> pdb=" O ARG l 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE l 224 " --> pdb=" O GLU l 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU l 94 " --> pdb=" O PHE l 224 " (cutoff:3.500A) Processing sheet with id=191, first strand: chain 'l' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR l 134 " --> pdb=" O VAL l 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL l 69 " --> pdb=" O THR l 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE l 74 " --> pdb=" O VAL l 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL l 196 " --> pdb=" O PHE l 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU l 203 " --> pdb=" O VAL l 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL l 118 " --> pdb=" O GLU l 203 " (cutoff:3.500A) Processing sheet with id=192, first strand: chain 'l' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR l 134 " --> pdb=" O VAL l 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL l 69 " --> pdb=" O THR l 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE l 74 " --> pdb=" O VAL l 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL l 196 " --> pdb=" O PHE l 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS l 164 " --> pdb=" O VAL l 196 " (cutoff:3.500A) Processing sheet with id=193, first strand: chain 'm' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN m 220 " --> pdb=" O ILE m 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE m 98 " --> pdb=" O GLN m 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG m 222 " --> pdb=" O TYR m 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR m 96 " --> pdb=" O ARG m 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE m 224 " --> pdb=" O GLU m 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU m 94 " --> pdb=" O PHE m 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS m 157 " --> pdb=" O PHE m 105 " (cutoff:3.500A) Processing sheet with id=194, first strand: chain 'm' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN m 220 " --> pdb=" O ILE m 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE m 98 " --> pdb=" O GLN m 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG m 222 " --> pdb=" O TYR m 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR m 96 " --> pdb=" O ARG m 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE m 224 " --> pdb=" O GLU m 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU m 94 " --> pdb=" O PHE m 224 " (cutoff:3.500A) Processing sheet with id=195, first strand: chain 'm' and resid 133 through 136 removed outlier: 5.511A pdb=" N THR m 134 " --> pdb=" O VAL m 69 " (cutoff:3.500A) removed outlier: 5.182A pdb=" N VAL m 69 " --> pdb=" O THR m 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE m 74 " --> pdb=" O VAL m 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL m 196 " --> pdb=" O PHE m 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU m 203 " --> pdb=" O VAL m 118 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N VAL m 118 " --> pdb=" O GLU m 203 " (cutoff:3.500A) Processing sheet with id=196, first strand: chain 'm' and resid 133 through 136 removed outlier: 5.511A pdb=" N THR m 134 " --> pdb=" O VAL m 69 " (cutoff:3.500A) removed outlier: 5.182A pdb=" N VAL m 69 " --> pdb=" O THR m 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE m 74 " --> pdb=" O VAL m 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL m 196 " --> pdb=" O PHE m 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS m 164 " --> pdb=" O VAL m 196 " (cutoff:3.500A) Processing sheet with id=197, first strand: chain 'n' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN n 220 " --> pdb=" O ILE n 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE n 98 " --> pdb=" O GLN n 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG n 222 " --> pdb=" O TYR n 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR n 96 " --> pdb=" O ARG n 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE n 224 " --> pdb=" O GLU n 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU n 94 " --> pdb=" O PHE n 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS n 157 " --> pdb=" O PHE n 105 " (cutoff:3.500A) Processing sheet with id=198, first strand: chain 'n' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN n 220 " --> pdb=" O ILE n 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE n 98 " --> pdb=" O GLN n 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG n 222 " --> pdb=" O TYR n 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR n 96 " --> pdb=" O ARG n 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE n 224 " --> pdb=" O GLU n 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU n 94 " --> pdb=" O PHE n 224 " (cutoff:3.500A) Processing sheet with id=199, first strand: chain 'n' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR n 134 " --> pdb=" O VAL n 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL n 69 " --> pdb=" O THR n 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE n 74 " --> pdb=" O VAL n 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL n 196 " --> pdb=" O PHE n 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU n 203 " --> pdb=" O VAL n 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL n 118 " --> pdb=" O GLU n 203 " (cutoff:3.500A) Processing sheet with id=200, first strand: chain 'n' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR n 134 " --> pdb=" O VAL n 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL n 69 " --> pdb=" O THR n 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE n 74 " --> pdb=" O VAL n 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL n 196 " --> pdb=" O PHE n 74 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N LYS n 164 " --> pdb=" O VAL n 196 " (cutoff:3.500A) Processing sheet with id=201, first strand: chain 'o' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN o 220 " --> pdb=" O ILE o 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE o 98 " --> pdb=" O GLN o 220 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N ARG o 222 " --> pdb=" O TYR o 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR o 96 " --> pdb=" O ARG o 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE o 224 " --> pdb=" O GLU o 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU o 94 " --> pdb=" O PHE o 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS o 157 " --> pdb=" O PHE o 105 " (cutoff:3.500A) Processing sheet with id=202, first strand: chain 'o' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN o 220 " --> pdb=" O ILE o 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE o 98 " --> pdb=" O GLN o 220 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N ARG o 222 " --> pdb=" O TYR o 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR o 96 " --> pdb=" O ARG o 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE o 224 " --> pdb=" O GLU o 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU o 94 " --> pdb=" O PHE o 224 " (cutoff:3.500A) Processing sheet with id=203, first strand: chain 'o' and resid 133 through 136 removed outlier: 5.509A pdb=" N THR o 134 " --> pdb=" O VAL o 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL o 69 " --> pdb=" O THR o 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE o 74 " --> pdb=" O VAL o 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL o 196 " --> pdb=" O PHE o 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU o 203 " --> pdb=" O VAL o 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL o 118 " --> pdb=" O GLU o 203 " (cutoff:3.500A) Processing sheet with id=204, first strand: chain 'o' and resid 133 through 136 removed outlier: 5.509A pdb=" N THR o 134 " --> pdb=" O VAL o 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL o 69 " --> pdb=" O THR o 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE o 74 " --> pdb=" O VAL o 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL o 196 " --> pdb=" O PHE o 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS o 164 " --> pdb=" O VAL o 196 " (cutoff:3.500A) Processing sheet with id=205, first strand: chain 'p' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN p 220 " --> pdb=" O ILE p 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE p 98 " --> pdb=" O GLN p 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG p 222 " --> pdb=" O TYR p 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR p 96 " --> pdb=" O ARG p 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE p 224 " --> pdb=" O GLU p 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU p 94 " --> pdb=" O PHE p 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS p 157 " --> pdb=" O PHE p 105 " (cutoff:3.500A) Processing sheet with id=206, first strand: chain 'p' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN p 220 " --> pdb=" O ILE p 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE p 98 " --> pdb=" O GLN p 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG p 222 " --> pdb=" O TYR p 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR p 96 " --> pdb=" O ARG p 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE p 224 " --> pdb=" O GLU p 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU p 94 " --> pdb=" O PHE p 224 " (cutoff:3.500A) Processing sheet with id=207, first strand: chain 'p' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR p 134 " --> pdb=" O VAL p 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL p 69 " --> pdb=" O THR p 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE p 74 " --> pdb=" O VAL p 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL p 196 " --> pdb=" O PHE p 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU p 203 " --> pdb=" O VAL p 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL p 118 " --> pdb=" O GLU p 203 " (cutoff:3.500A) Processing sheet with id=208, first strand: chain 'p' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR p 134 " --> pdb=" O VAL p 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL p 69 " --> pdb=" O THR p 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE p 74 " --> pdb=" O VAL p 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL p 196 " --> pdb=" O PHE p 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS p 164 " --> pdb=" O VAL p 196 " (cutoff:3.500A) Processing sheet with id=209, first strand: chain 'q' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN q 220 " --> pdb=" O ILE q 98 " (cutoff:3.500A) removed outlier: 5.445A pdb=" N ILE q 98 " --> pdb=" O GLN q 220 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N ARG q 222 " --> pdb=" O TYR q 96 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N TYR q 96 " --> pdb=" O ARG q 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE q 224 " --> pdb=" O GLU q 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU q 94 " --> pdb=" O PHE q 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS q 157 " --> pdb=" O PHE q 105 " (cutoff:3.500A) Processing sheet with id=210, first strand: chain 'q' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN q 220 " --> pdb=" O ILE q 98 " (cutoff:3.500A) removed outlier: 5.445A pdb=" N ILE q 98 " --> pdb=" O GLN q 220 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N ARG q 222 " --> pdb=" O TYR q 96 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N TYR q 96 " --> pdb=" O ARG q 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE q 224 " --> pdb=" O GLU q 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU q 94 " --> pdb=" O PHE q 224 " (cutoff:3.500A) Processing sheet with id=211, first strand: chain 'q' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR q 134 " --> pdb=" O VAL q 69 " (cutoff:3.500A) removed outlier: 5.184A pdb=" N VAL q 69 " --> pdb=" O THR q 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE q 74 " --> pdb=" O VAL q 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL q 196 " --> pdb=" O PHE q 74 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N GLU q 203 " --> pdb=" O VAL q 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL q 118 " --> pdb=" O GLU q 203 " (cutoff:3.500A) Processing sheet with id=212, first strand: chain 'q' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR q 134 " --> pdb=" O VAL q 69 " (cutoff:3.500A) removed outlier: 5.184A pdb=" N VAL q 69 " --> pdb=" O THR q 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE q 74 " --> pdb=" O VAL q 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL q 196 " --> pdb=" O PHE q 74 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N LYS q 164 " --> pdb=" O VAL q 196 " (cutoff:3.500A) Processing sheet with id=213, first strand: chain 'r' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN r 220 " --> pdb=" O ILE r 98 " (cutoff:3.500A) removed outlier: 5.445A pdb=" N ILE r 98 " --> pdb=" O GLN r 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG r 222 " --> pdb=" O TYR r 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR r 96 " --> pdb=" O ARG r 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE r 224 " --> pdb=" O GLU r 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU r 94 " --> pdb=" O PHE r 224 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS r 157 " --> pdb=" O PHE r 105 " (cutoff:3.500A) Processing sheet with id=214, first strand: chain 'r' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN r 220 " --> pdb=" O ILE r 98 " (cutoff:3.500A) removed outlier: 5.445A pdb=" N ILE r 98 " --> pdb=" O GLN r 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG r 222 " --> pdb=" O TYR r 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR r 96 " --> pdb=" O ARG r 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE r 224 " --> pdb=" O GLU r 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU r 94 " --> pdb=" O PHE r 224 " (cutoff:3.500A) Processing sheet with id=215, first strand: chain 'r' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR r 134 " --> pdb=" O VAL r 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL r 69 " --> pdb=" O THR r 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE r 74 " --> pdb=" O VAL r 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL r 196 " --> pdb=" O PHE r 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU r 203 " --> pdb=" O VAL r 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL r 118 " --> pdb=" O GLU r 203 " (cutoff:3.500A) Processing sheet with id=216, first strand: chain 'r' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR r 134 " --> pdb=" O VAL r 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL r 69 " --> pdb=" O THR r 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE r 74 " --> pdb=" O VAL r 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL r 196 " --> pdb=" O PHE r 74 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N LYS r 164 " --> pdb=" O VAL r 196 " (cutoff:3.500A) Processing sheet with id=217, first strand: chain 's' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN s 220 " --> pdb=" O ILE s 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE s 98 " --> pdb=" O GLN s 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG s 222 " --> pdb=" O TYR s 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR s 96 " --> pdb=" O ARG s 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE s 224 " --> pdb=" O GLU s 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU s 94 " --> pdb=" O PHE s 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS s 157 " --> pdb=" O PHE s 105 " (cutoff:3.500A) Processing sheet with id=218, first strand: chain 's' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN s 220 " --> pdb=" O ILE s 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE s 98 " --> pdb=" O GLN s 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG s 222 " --> pdb=" O TYR s 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR s 96 " --> pdb=" O ARG s 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE s 224 " --> pdb=" O GLU s 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU s 94 " --> pdb=" O PHE s 224 " (cutoff:3.500A) Processing sheet with id=219, first strand: chain 's' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR s 134 " --> pdb=" O VAL s 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL s 69 " --> pdb=" O THR s 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE s 74 " --> pdb=" O VAL s 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL s 196 " --> pdb=" O PHE s 74 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N GLU s 203 " --> pdb=" O VAL s 118 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N VAL s 118 " --> pdb=" O GLU s 203 " (cutoff:3.500A) Processing sheet with id=220, first strand: chain 's' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR s 134 " --> pdb=" O VAL s 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL s 69 " --> pdb=" O THR s 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE s 74 " --> pdb=" O VAL s 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL s 196 " --> pdb=" O PHE s 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS s 164 " --> pdb=" O VAL s 196 " (cutoff:3.500A) Processing sheet with id=221, first strand: chain 't' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN t 220 " --> pdb=" O ILE t 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE t 98 " --> pdb=" O GLN t 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG t 222 " --> pdb=" O TYR t 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR t 96 " --> pdb=" O ARG t 222 " (cutoff:3.500A) removed outlier: 8.356A pdb=" N PHE t 224 " --> pdb=" O GLU t 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU t 94 " --> pdb=" O PHE t 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS t 157 " --> pdb=" O PHE t 105 " (cutoff:3.500A) Processing sheet with id=222, first strand: chain 't' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN t 220 " --> pdb=" O ILE t 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE t 98 " --> pdb=" O GLN t 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG t 222 " --> pdb=" O TYR t 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR t 96 " --> pdb=" O ARG t 222 " (cutoff:3.500A) removed outlier: 8.356A pdb=" N PHE t 224 " --> pdb=" O GLU t 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU t 94 " --> pdb=" O PHE t 224 " (cutoff:3.500A) Processing sheet with id=223, first strand: chain 't' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR t 134 " --> pdb=" O VAL t 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL t 69 " --> pdb=" O THR t 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE t 74 " --> pdb=" O VAL t 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL t 196 " --> pdb=" O PHE t 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU t 203 " --> pdb=" O VAL t 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL t 118 " --> pdb=" O GLU t 203 " (cutoff:3.500A) Processing sheet with id=224, first strand: chain 't' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR t 134 " --> pdb=" O VAL t 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL t 69 " --> pdb=" O THR t 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE t 74 " --> pdb=" O VAL t 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL t 196 " --> pdb=" O PHE t 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS t 164 " --> pdb=" O VAL t 196 " (cutoff:3.500A) Processing sheet with id=225, first strand: chain 'u' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN u 220 " --> pdb=" O ILE u 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE u 98 " --> pdb=" O GLN u 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG u 222 " --> pdb=" O TYR u 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR u 96 " --> pdb=" O ARG u 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE u 224 " --> pdb=" O GLU u 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU u 94 " --> pdb=" O PHE u 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS u 157 " --> pdb=" O PHE u 105 " (cutoff:3.500A) Processing sheet with id=226, first strand: chain 'u' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN u 220 " --> pdb=" O ILE u 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE u 98 " --> pdb=" O GLN u 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG u 222 " --> pdb=" O TYR u 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR u 96 " --> pdb=" O ARG u 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE u 224 " --> pdb=" O GLU u 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU u 94 " --> pdb=" O PHE u 224 " (cutoff:3.500A) Processing sheet with id=227, first strand: chain 'u' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR u 134 " --> pdb=" O VAL u 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL u 69 " --> pdb=" O THR u 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE u 74 " --> pdb=" O VAL u 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL u 196 " --> pdb=" O PHE u 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU u 203 " --> pdb=" O VAL u 118 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N VAL u 118 " --> pdb=" O GLU u 203 " (cutoff:3.500A) Processing sheet with id=228, first strand: chain 'u' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR u 134 " --> pdb=" O VAL u 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL u 69 " --> pdb=" O THR u 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE u 74 " --> pdb=" O VAL u 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL u 196 " --> pdb=" O PHE u 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS u 164 " --> pdb=" O VAL u 196 " (cutoff:3.500A) Processing sheet with id=229, first strand: chain 'v' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN v 220 " --> pdb=" O ILE v 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE v 98 " --> pdb=" O GLN v 220 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N ARG v 222 " --> pdb=" O TYR v 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR v 96 " --> pdb=" O ARG v 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE v 224 " --> pdb=" O GLU v 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU v 94 " --> pdb=" O PHE v 224 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS v 157 " --> pdb=" O PHE v 105 " (cutoff:3.500A) Processing sheet with id=230, first strand: chain 'v' and resid 45 through 57 removed outlier: 6.584A pdb=" N GLN v 220 " --> pdb=" O ILE v 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE v 98 " --> pdb=" O GLN v 220 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N ARG v 222 " --> pdb=" O TYR v 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR v 96 " --> pdb=" O ARG v 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE v 224 " --> pdb=" O GLU v 94 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU v 94 " --> pdb=" O PHE v 224 " (cutoff:3.500A) Processing sheet with id=231, first strand: chain 'v' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR v 134 " --> pdb=" O VAL v 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL v 69 " --> pdb=" O THR v 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE v 74 " --> pdb=" O VAL v 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL v 196 " --> pdb=" O PHE v 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU v 203 " --> pdb=" O VAL v 118 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N VAL v 118 " --> pdb=" O GLU v 203 " (cutoff:3.500A) Processing sheet with id=232, first strand: chain 'v' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR v 134 " --> pdb=" O VAL v 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL v 69 " --> pdb=" O THR v 134 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N PHE v 74 " --> pdb=" O VAL v 196 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N VAL v 196 " --> pdb=" O PHE v 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS v 164 " --> pdb=" O VAL v 196 " (cutoff:3.500A) Processing sheet with id=233, first strand: chain 'w' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN w 220 " --> pdb=" O ILE w 98 " (cutoff:3.500A) removed outlier: 5.445A pdb=" N ILE w 98 " --> pdb=" O GLN w 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG w 222 " --> pdb=" O TYR w 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR w 96 " --> pdb=" O ARG w 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE w 224 " --> pdb=" O GLU w 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU w 94 " --> pdb=" O PHE w 224 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS w 157 " --> pdb=" O PHE w 105 " (cutoff:3.500A) Processing sheet with id=234, first strand: chain 'w' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN w 220 " --> pdb=" O ILE w 98 " (cutoff:3.500A) removed outlier: 5.445A pdb=" N ILE w 98 " --> pdb=" O GLN w 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG w 222 " --> pdb=" O TYR w 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR w 96 " --> pdb=" O ARG w 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE w 224 " --> pdb=" O GLU w 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU w 94 " --> pdb=" O PHE w 224 " (cutoff:3.500A) Processing sheet with id=235, first strand: chain 'w' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR w 134 " --> pdb=" O VAL w 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL w 69 " --> pdb=" O THR w 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE w 74 " --> pdb=" O VAL w 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL w 196 " --> pdb=" O PHE w 74 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU w 203 " --> pdb=" O VAL w 118 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL w 118 " --> pdb=" O GLU w 203 " (cutoff:3.500A) Processing sheet with id=236, first strand: chain 'w' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR w 134 " --> pdb=" O VAL w 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL w 69 " --> pdb=" O THR w 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE w 74 " --> pdb=" O VAL w 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL w 196 " --> pdb=" O PHE w 74 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS w 164 " --> pdb=" O VAL w 196 " (cutoff:3.500A) Processing sheet with id=237, first strand: chain 'x' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN x 220 " --> pdb=" O ILE x 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE x 98 " --> pdb=" O GLN x 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG x 222 " --> pdb=" O TYR x 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR x 96 " --> pdb=" O ARG x 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE x 224 " --> pdb=" O GLU x 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU x 94 " --> pdb=" O PHE x 224 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS x 157 " --> pdb=" O PHE x 105 " (cutoff:3.500A) Processing sheet with id=238, first strand: chain 'x' and resid 45 through 57 removed outlier: 6.583A pdb=" N GLN x 220 " --> pdb=" O ILE x 98 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ILE x 98 " --> pdb=" O GLN x 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG x 222 " --> pdb=" O TYR x 96 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N TYR x 96 " --> pdb=" O ARG x 222 " (cutoff:3.500A) removed outlier: 8.357A pdb=" N PHE x 224 " --> pdb=" O GLU x 94 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU x 94 " --> pdb=" O PHE x 224 " (cutoff:3.500A) Processing sheet with id=239, first strand: chain 'x' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR x 134 " --> pdb=" O VAL x 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL x 69 " --> pdb=" O THR x 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE x 74 " --> pdb=" O VAL x 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL x 196 " --> pdb=" O PHE x 74 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N GLU x 203 " --> pdb=" O VAL x 118 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N VAL x 118 " --> pdb=" O GLU x 203 " (cutoff:3.500A) Processing sheet with id=240, first strand: chain 'x' and resid 133 through 136 removed outlier: 5.510A pdb=" N THR x 134 " --> pdb=" O VAL x 69 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL x 69 " --> pdb=" O THR x 134 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N PHE x 74 " --> pdb=" O VAL x 196 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N VAL x 196 " --> pdb=" O PHE x 74 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N LYS x 164 " --> pdb=" O VAL x 196 " (cutoff:3.500A) 4560 hydrogen bonds defined for protein. 12240 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 55.83 Time building geometry restraints manager: 29.34 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.33: 29852 1.33 - 1.45: 16495 1.45 - 1.57: 49473 1.57 - 1.68: 0 1.68 - 1.80: 420 Bond restraints: 96240 Sorted by residual: bond pdb=" CA ASN h 87 " pdb=" CB ASN h 87 " ideal model delta sigma weight residual 1.528 1.471 0.057 1.49e-02 4.50e+03 1.47e+01 bond pdb=" CA ASN x 87 " pdb=" CB ASN x 87 " ideal model delta sigma weight residual 1.528 1.471 0.057 1.49e-02 4.50e+03 1.47e+01 bond pdb=" CA ASN t 87 " pdb=" CB ASN t 87 " ideal model delta sigma weight residual 1.528 1.471 0.057 1.49e-02 4.50e+03 1.47e+01 bond pdb=" CA ASN i 87 " pdb=" CB ASN i 87 " ideal model delta sigma weight residual 1.528 1.471 0.057 1.49e-02 4.50e+03 1.47e+01 bond pdb=" CA ASN G 87 " pdb=" CB ASN G 87 " ideal model delta sigma weight residual 1.528 1.471 0.057 1.49e-02 4.50e+03 1.46e+01 ... (remaining 96235 not shown) Histogram of bond angle deviations from ideal: 98.94 - 105.96: 3180 105.96 - 112.98: 49572 112.98 - 120.00: 31777 120.00 - 127.02: 45371 127.02 - 134.04: 1320 Bond angle restraints: 131220 Sorted by residual: angle pdb=" N GLY H 197 " pdb=" CA GLY H 197 " pdb=" C GLY H 197 " ideal model delta sigma weight residual 113.18 124.33 -11.15 2.37e+00 1.78e-01 2.22e+01 angle pdb=" N GLY j 197 " pdb=" CA GLY j 197 " pdb=" C GLY j 197 " ideal model delta sigma weight residual 113.18 124.33 -11.15 2.37e+00 1.78e-01 2.22e+01 angle pdb=" N GLY p 197 " pdb=" CA GLY p 197 " pdb=" C GLY p 197 " ideal model delta sigma weight residual 113.18 124.33 -11.15 2.37e+00 1.78e-01 2.21e+01 angle pdb=" N GLY O 197 " pdb=" CA GLY O 197 " pdb=" C GLY O 197 " ideal model delta sigma weight residual 113.18 124.33 -11.15 2.37e+00 1.78e-01 2.21e+01 angle pdb=" N GLY s 197 " pdb=" CA GLY s 197 " pdb=" C GLY s 197 " ideal model delta sigma weight residual 113.18 124.33 -11.15 2.37e+00 1.78e-01 2.21e+01 ... (remaining 131215 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 10.53: 51074 10.53 - 21.06: 4786 21.06 - 31.58: 540 31.58 - 42.11: 240 42.11 - 52.64: 180 Dihedral angle restraints: 56820 sinusoidal: 23160 harmonic: 33660 Sorted by residual: dihedral pdb=" CA GLY U 197 " pdb=" C GLY U 197 " pdb=" N LEU U 198 " pdb=" CA LEU U 198 " ideal model delta harmonic sigma weight residual 180.00 -143.44 -36.56 0 5.00e+00 4.00e-02 5.35e+01 dihedral pdb=" CA GLY c 197 " pdb=" C GLY c 197 " pdb=" N LEU c 198 " pdb=" CA LEU c 198 " ideal model delta harmonic sigma weight residual -180.00 -143.44 -36.56 0 5.00e+00 4.00e-02 5.35e+01 dihedral pdb=" CA GLY 6 197 " pdb=" C GLY 6 197 " pdb=" N LEU 6 198 " pdb=" CA LEU 6 198 " ideal model delta harmonic sigma weight residual -180.00 -143.45 -36.55 0 5.00e+00 4.00e-02 5.34e+01 ... (remaining 56817 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.045: 8778 0.045 - 0.089: 3606 0.089 - 0.134: 1468 0.134 - 0.178: 68 0.178 - 0.223: 60 Chirality restraints: 13980 Sorted by residual: chirality pdb=" CB ILE 6 150 " pdb=" CA ILE 6 150 " pdb=" CG1 ILE 6 150 " pdb=" CG2 ILE 6 150 " both_signs ideal model delta sigma weight residual False 2.64 2.42 0.22 2.00e-01 2.50e+01 1.24e+00 chirality pdb=" CB ILE D 150 " pdb=" CA ILE D 150 " pdb=" CG1 ILE D 150 " pdb=" CG2 ILE D 150 " both_signs ideal model delta sigma weight residual False 2.64 2.42 0.22 2.00e-01 2.50e+01 1.24e+00 chirality pdb=" CB ILE H 150 " pdb=" CA ILE H 150 " pdb=" CG1 ILE H 150 " pdb=" CG2 ILE H 150 " both_signs ideal model delta sigma weight residual False 2.64 2.42 0.22 2.00e-01 2.50e+01 1.24e+00 ... (remaining 13977 not shown) Planarity restraints: 17100 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ILE p 150 " 0.029 5.00e-02 4.00e+02 4.38e-02 3.08e+00 pdb=" N PRO p 151 " -0.076 5.00e-02 4.00e+02 pdb=" CA PRO p 151 " 0.022 5.00e-02 4.00e+02 pdb=" CD PRO p 151 " 0.024 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ILE O 150 " -0.029 5.00e-02 4.00e+02 4.38e-02 3.08e+00 pdb=" N PRO O 151 " 0.076 5.00e-02 4.00e+02 pdb=" CA PRO O 151 " -0.022 5.00e-02 4.00e+02 pdb=" CD PRO O 151 " -0.024 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ILE n 150 " -0.029 5.00e-02 4.00e+02 4.38e-02 3.06e+00 pdb=" N PRO n 151 " 0.076 5.00e-02 4.00e+02 pdb=" CA PRO n 151 " -0.022 5.00e-02 4.00e+02 pdb=" CD PRO n 151 " -0.024 5.00e-02 4.00e+02 ... (remaining 17097 not shown) Histogram of nonbonded interaction distances: 2.24 - 2.77: 19262 2.77 - 3.30: 84350 3.30 - 3.84: 161186 3.84 - 4.37: 196272 4.37 - 4.90: 346877 Nonbonded interactions: 807947 Sorted by model distance: nonbonded pdb=" OE2 GLU t 94 " pdb=" ND2 ASN t 225 " model vdw 2.239 2.520 nonbonded pdb=" OE2 GLU i 94 " pdb=" ND2 ASN i 225 " model vdw 2.239 2.520 nonbonded pdb=" OE2 GLU B 94 " pdb=" ND2 ASN B 225 " model vdw 2.239 2.520 nonbonded pdb=" OE2 GLU 4 94 " pdb=" ND2 ASN 4 225 " model vdw 2.239 2.520 nonbonded pdb=" OE2 GLU 6 94 " pdb=" ND2 ASN 6 225 " model vdw 2.239 2.520 ... (remaining 807942 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.120 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.080 Extract box with map and model: 11.350 Check model and map are aligned: 1.020 Set scattering table: 0.630 Process input model: 207.690 Find NCS groups from input model: 4.740 Set up NCS constraints: 1.210 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:12.610 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 241.480 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8271 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.010 0.060 96240 Z= 0.670 Angle : 0.890 11.155 131220 Z= 0.522 Chirality : 0.054 0.223 13980 Planarity : 0.006 0.044 17100 Dihedral : 8.651 52.638 35220 Min Nonbonded Distance : 2.239 Molprobity Statistics. All-atom Clashscore : 18.61 Ramachandran Plot: Outliers : 0.53 % Allowed : 2.13 % Favored : 97.34 % Rotamer: Outliers : 0.00 % Allowed : 2.31 % Favored : 97.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.57 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.08 (0.07), residues: 11280 helix: -4.64 (0.04), residues: 360 sheet: -0.87 (0.06), residues: 5340 loop : -1.60 (0.07), residues: 5580 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.003 TRP w 67 HIS 0.016 0.004 HIS 9 195 PHE 0.022 0.003 PHE 0 79 TYR 0.020 0.003 TYR s 95 ARG 0.009 0.002 ARG T 97 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22560 Ramachandran restraints generated. 11280 Oldfield, 0 Emsley, 11280 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22560 Ramachandran restraints generated. 11280 Oldfield, 0 Emsley, 11280 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3256 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3256 time to evaluate : 8.222 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: G 78 ASP cc_start: 0.7949 (m-30) cc_final: 0.7713 (OUTLIER) REVERT: H 126 ASP cc_start: 0.8083 (p0) cc_final: 0.7793 (p0) REVERT: K 126 ASP cc_start: 0.8042 (p0) cc_final: 0.7785 (p0) REVERT: M 173 TYR cc_start: 0.8911 (p90) cc_final: 0.8644 (p90) REVERT: M 207 TYR cc_start: 0.8142 (m-80) cc_final: 0.7916 (m-10) REVERT: N 218 TYR cc_start: 0.8920 (m-80) cc_final: 0.8548 (m-80) REVERT: S 150 ILE cc_start: 0.8802 (tt) cc_final: 0.8557 (tt) REVERT: V 95 TYR cc_start: 0.8475 (m-80) cc_final: 0.8222 (m-80) REVERT: V 173 TYR cc_start: 0.8885 (p90) cc_final: 0.8685 (p90) REVERT: X 126 ASP cc_start: 0.8027 (p0) cc_final: 0.7577 (p0) REVERT: Y 126 ASP cc_start: 0.8063 (p0) cc_final: 0.7838 (p0) REVERT: Y 173 TYR cc_start: 0.8886 (p90) cc_final: 0.8683 (p90) REVERT: 3 150 ILE cc_start: 0.8806 (tt) cc_final: 0.8563 (tt) REVERT: a 126 ASP cc_start: 0.8022 (p0) cc_final: 0.7576 (p0) REVERT: b 126 ASP cc_start: 0.8064 (p0) cc_final: 0.7833 (p0) REVERT: b 173 TYR cc_start: 0.8890 (p90) cc_final: 0.8689 (p90) REVERT: d 95 TYR cc_start: 0.8482 (m-80) cc_final: 0.8228 (m-80) REVERT: d 173 TYR cc_start: 0.8886 (p90) cc_final: 0.8685 (p90) REVERT: e 78 ASP cc_start: 0.7562 (m-30) cc_final: 0.6214 (m-30) REVERT: e 126 ASP cc_start: 0.8033 (p0) cc_final: 0.7797 (p0) REVERT: f 127 ASP cc_start: 0.8100 (t70) cc_final: 0.7764 (t0) REVERT: g 126 ASP cc_start: 0.7856 (p0) cc_final: 0.7648 (p0) REVERT: h 78 ASP cc_start: 0.7885 (m-30) cc_final: 0.7337 (m-30) REVERT: j 126 ASP cc_start: 0.8087 (p0) cc_final: 0.7798 (p0) REVERT: n 78 ASP cc_start: 0.7946 (m-30) cc_final: 0.7705 (OUTLIER) REVERT: o 218 TYR cc_start: 0.8921 (m-80) cc_final: 0.8552 (m-80) REVERT: q 126 ASP cc_start: 0.8043 (p0) cc_final: 0.7793 (p0) REVERT: s 173 TYR cc_start: 0.8914 (p90) cc_final: 0.8642 (p90) REVERT: s 207 TYR cc_start: 0.8142 (m-80) cc_final: 0.7918 (m-10) REVERT: u 78 ASP cc_start: 0.7563 (m-30) cc_final: 0.6214 (m-30) REVERT: u 126 ASP cc_start: 0.8034 (p0) cc_final: 0.7801 (p0) REVERT: v 127 ASP cc_start: 0.8100 (t70) cc_final: 0.7760 (t0) REVERT: w 126 ASP cc_start: 0.7859 (p0) cc_final: 0.7637 (p0) REVERT: x 78 ASP cc_start: 0.7889 (m-30) cc_final: 0.7345 (m-30) outliers start: 0 outliers final: 6 residues processed: 3256 average time/residue: 1.7135 time to fit residues: 7548.5073 Evaluate side-chains 2575 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 2571 time to evaluate : 7.992 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 150 ILE Chi-restraints excluded: chain V residue 150 ILE Chi-restraints excluded: chain c residue 150 ILE Chi-restraints excluded: chain d residue 150 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1140 random chunks: chunk 962 optimal weight: 0.9980 chunk 864 optimal weight: 3.9990 chunk 479 optimal weight: 5.9990 chunk 295 optimal weight: 0.9980 chunk 582 optimal weight: 0.7980 chunk 461 optimal weight: 0.8980 chunk 893 optimal weight: 2.9990 chunk 345 optimal weight: 2.9990 chunk 543 optimal weight: 3.9990 chunk 665 optimal weight: 0.9980 chunk 1035 optimal weight: 6.9990 overall best weight: 0.9380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 152 GLN A 181 ASN A 204 ASN B 152 GLN B 181 ASN B 204 ASN B 220 GLN C 152 GLN C 181 ASN C 204 ASN C 220 GLN D 152 GLN D 181 ASN D 204 ASN D 209 GLN D 220 GLN E 152 GLN E 181 ASN E 204 ASN E 209 GLN F 152 GLN F 181 ASN F 204 ASN F 209 GLN G 152 GLN G 181 ASN G 204 ASN G 220 GLN H 152 GLN H 181 ASN H 204 ASN I 152 GLN I 181 ASN I 204 ASN I 209 GLN J 152 GLN J 181 ASN J 204 ASN J 209 GLN J 220 GLN K 152 GLN K 181 ASN K 204 ASN K 220 GLN L 148 HIS L 152 GLN L 178 ASN L 181 ASN L 204 ASN M 152 GLN M 178 ASN M 181 ASN M 204 ASN M 220 GLN N 46 ASN N 152 GLN N 181 ASN N 204 ASN N 209 GLN O 148 HIS O 152 GLN O 181 ASN O 204 ASN O 209 GLN O 220 GLN P 152 GLN P 181 ASN P 204 ASN P 209 GLN Q 152 GLN Q 181 ASN Q 204 ASN Q 209 GLN Q 220 GLN R 113 GLN R 152 GLN R 181 ASN R 204 ASN R 209 GLN R 220 GLN S 152 GLN S 181 ASN S 204 ASN T 152 GLN T 181 ASN T 204 ASN U 113 GLN U 152 GLN U 181 ASN U 204 ASN U 220 GLN V 152 GLN V 181 ASN V 204 ASN V 209 GLN W 46 ASN W 152 GLN W 181 ASN W 204 ASN W 209 GLN X 46 ASN X 152 GLN X 181 ASN X 204 ASN X 220 GLN Y 152 GLN Y 181 ASN Y 204 ASN Y 220 GLN Z 152 GLN Z 181 ASN Z 204 ASN 0 152 GLN 0 181 ASN 0 204 ASN 0 209 GLN 1 152 GLN 1 181 ASN 1 204 ASN 1 209 GLN 1 220 GLN 2 113 GLN 2 152 GLN 2 181 ASN 2 204 ASN 2 209 GLN 2 220 GLN 3 152 GLN 3 181 ASN 3 204 ASN 4 152 GLN 4 181 ASN 4 204 ASN 4 220 GLN 5 152 GLN 5 181 ASN 5 204 ASN 5 220 GLN 6 152 GLN 6 181 ASN 6 204 ASN 6 209 GLN 6 220 GLN 7 152 GLN 7 181 ASN 7 204 ASN 7 209 GLN 8 152 GLN 8 181 ASN 8 204 ASN 9 46 ASN 9 152 GLN 9 181 ASN 9 204 ASN 9 209 GLN a 46 ASN a 152 GLN a 181 ASN a 204 ASN a 220 GLN b 152 GLN b 181 ASN b 204 ASN b 220 GLN c 152 GLN c 181 ASN c 204 ASN c 220 GLN d 152 GLN d 181 ASN d 204 ASN d 209 GLN e 46 ASN e 152 GLN e 181 ASN e 204 ASN e 209 GLN e 220 GLN f 152 GLN f 181 ASN f 204 ASN f 220 GLN g 152 GLN g 181 ASN g 204 ASN g 209 GLN h 152 GLN h 181 ASN h 204 ASN h 209 GLN h 220 GLN i 152 GLN i 181 ASN i 204 ASN i 220 GLN j 152 GLN j 181 ASN j 204 ASN k 152 GLN k 181 ASN k 204 ASN k 209 GLN l 152 GLN l 181 ASN l 204 ASN l 209 GLN l 220 GLN m 152 GLN m 181 ASN m 204 ASN m 209 GLN m 220 GLN n 152 GLN n 181 ASN n 204 ASN n 220 GLN o 46 ASN o 152 GLN o 181 ASN o 204 ASN o 209 GLN p 148 HIS p 152 GLN p 181 ASN p 204 ASN p 209 GLN p 220 GLN q 152 GLN q 181 ASN q 204 ASN q 220 GLN r 152 GLN r 178 ASN r 181 ASN r 204 ASN s 152 GLN s 178 ASN s 181 ASN s 204 ASN s 220 GLN ** t 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 181 ASN t 204 ASN t 220 GLN u 46 ASN u 152 GLN u 181 ASN u 204 ASN u 209 GLN u 220 GLN v 152 GLN v 181 ASN v 204 ASN v 220 GLN w 152 GLN w 181 ASN w 204 ASN w 209 GLN x 152 GLN x 181 ASN x 204 ASN x 209 GLN x 220 GLN Total number of N/Q/H flips: 262 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8248 moved from start: 0.2390 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 96240 Z= 0.195 Angle : 0.596 9.132 131220 Z= 0.319 Chirality : 0.044 0.174 13980 Planarity : 0.005 0.036 17100 Dihedral : 6.658 48.216 12908 Min Nonbonded Distance : 2.147 Molprobity Statistics. All-atom Clashscore : 9.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.19 % Favored : 96.81 % Rotamer: Outliers : 3.90 % Allowed : 11.11 % Favored : 84.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.95 (0.07), residues: 11280 helix: None (None), residues: 0 sheet: -0.39 (0.07), residues: 5220 loop : -0.78 (0.07), residues: 6060 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP g 67 HIS 0.004 0.001 HIS 6 157 PHE 0.014 0.001 PHE 3 45 TYR 0.017 0.001 TYR V 160 ARG 0.006 0.001 ARG V 73 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22560 Ramachandran restraints generated. 11280 Oldfield, 0 Emsley, 11280 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22560 Ramachandran restraints generated. 11280 Oldfield, 0 Emsley, 11280 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3460 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 405 poor density : 3055 time to evaluate : 8.224 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: A 126 ASP cc_start: 0.8165 (p0) cc_final: 0.7555 (p0) REVERT: B 126 ASP cc_start: 0.8020 (p0) cc_final: 0.7360 (p0) REVERT: D 126 ASP cc_start: 0.8132 (p0) cc_final: 0.7489 (p0) REVERT: E 126 ASP cc_start: 0.8122 (p0) cc_final: 0.7684 (p0) REVERT: F 126 ASP cc_start: 0.8204 (p0) cc_final: 0.7751 (p0) REVERT: G 118 VAL cc_start: 0.8960 (OUTLIER) cc_final: 0.8738 (p) REVERT: G 126 ASP cc_start: 0.8253 (p0) cc_final: 0.7993 (p0) REVERT: H 126 ASP cc_start: 0.8282 (p0) cc_final: 0.8029 (p0) REVERT: K 126 ASP cc_start: 0.8231 (p0) cc_final: 0.7925 (p0) REVERT: L 71 MET cc_start: 0.7366 (OUTLIER) cc_final: 0.7147 (ptp) REVERT: M 126 ASP cc_start: 0.7913 (p0) cc_final: 0.7640 (p0) REVERT: N 126 ASP cc_start: 0.7846 (p0) cc_final: 0.7265 (p0) REVERT: O 126 ASP cc_start: 0.8164 (p0) cc_final: 0.7589 (p0) REVERT: Q 126 ASP cc_start: 0.8318 (p0) cc_final: 0.8106 (p0) REVERT: Q 222 ARG cc_start: 0.8854 (OUTLIER) cc_final: 0.8492 (ttt180) REVERT: R 126 ASP cc_start: 0.8003 (p0) cc_final: 0.7374 (p0) REVERT: S 150 ILE cc_start: 0.8916 (tt) cc_final: 0.8682 (tt) REVERT: U 126 ASP cc_start: 0.8053 (p0) cc_final: 0.7705 (p0) REVERT: V 126 ASP cc_start: 0.8127 (p0) cc_final: 0.7475 (p0) REVERT: W 125 LEU cc_start: 0.8743 (mt) cc_final: 0.8489 (mt) REVERT: X 126 ASP cc_start: 0.8155 (p0) cc_final: 0.7725 (p0) REVERT: 1 222 ARG cc_start: 0.8853 (OUTLIER) cc_final: 0.8488 (ttt180) REVERT: 2 126 ASP cc_start: 0.8004 (p0) cc_final: 0.7370 (p0) REVERT: 3 150 ILE cc_start: 0.8909 (tt) cc_final: 0.8678 (tt) REVERT: 4 126 ASP cc_start: 0.8025 (p0) cc_final: 0.7363 (p0) REVERT: 6 126 ASP cc_start: 0.8139 (p0) cc_final: 0.7500 (p0) REVERT: 7 126 ASP cc_start: 0.8120 (p0) cc_final: 0.7681 (p0) REVERT: 8 126 ASP cc_start: 0.8165 (p0) cc_final: 0.7547 (p0) REVERT: 9 125 LEU cc_start: 0.8744 (mt) cc_final: 0.8491 (mt) REVERT: a 126 ASP cc_start: 0.8146 (p0) cc_final: 0.7720 (p0) REVERT: c 126 ASP cc_start: 0.8057 (p0) cc_final: 0.7715 (p0) REVERT: d 126 ASP cc_start: 0.8127 (p0) cc_final: 0.7473 (p0) REVERT: e 48 ARG cc_start: 0.8679 (ttp-170) cc_final: 0.8444 (ttp-170) REVERT: e 78 ASP cc_start: 0.7409 (m-30) cc_final: 0.6584 (m-30) REVERT: e 173 TYR cc_start: 0.8742 (p90) cc_final: 0.8514 (p90) REVERT: g 126 ASP cc_start: 0.8240 (p0) cc_final: 0.7817 (p0) REVERT: i 126 ASP cc_start: 0.8068 (p0) cc_final: 0.7704 (p0) REVERT: i 217 MET cc_start: 0.8494 (mtm) cc_final: 0.8170 (mtt) REVERT: j 126 ASP cc_start: 0.8286 (p0) cc_final: 0.8028 (p0) REVERT: m 126 ASP cc_start: 0.8209 (p0) cc_final: 0.7758 (p0) REVERT: n 118 VAL cc_start: 0.8958 (OUTLIER) cc_final: 0.8733 (p) REVERT: n 183 LEU cc_start: 0.8632 (mt) cc_final: 0.8371 (mt) REVERT: o 126 ASP cc_start: 0.7849 (p0) cc_final: 0.7264 (p0) REVERT: p 126 ASP cc_start: 0.8165 (p0) cc_final: 0.7596 (p0) REVERT: q 126 ASP cc_start: 0.8232 (p0) cc_final: 0.7935 (p0) REVERT: r 71 MET cc_start: 0.7367 (OUTLIER) cc_final: 0.7146 (ptp) REVERT: s 126 ASP cc_start: 0.7913 (p0) cc_final: 0.7643 (p0) REVERT: t 126 ASP cc_start: 0.8079 (p0) cc_final: 0.7720 (p0) REVERT: t 217 MET cc_start: 0.8491 (mtm) cc_final: 0.8166 (mtt) REVERT: u 48 ARG cc_start: 0.8681 (ttp-170) cc_final: 0.8447 (ttp-170) REVERT: u 78 ASP cc_start: 0.7408 (m-30) cc_final: 0.6582 (m-30) REVERT: u 173 TYR cc_start: 0.8743 (p90) cc_final: 0.8516 (p90) REVERT: w 126 ASP cc_start: 0.8237 (p0) cc_final: 0.7815 (p0) outliers start: 405 outliers final: 111 residues processed: 3175 average time/residue: 1.6362 time to fit residues: 7101.5000 Evaluate side-chains 2758 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 117 poor density : 2641 time to evaluate : 7.996 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 118 VAL Chi-restraints excluded: chain A residue 158 SER Chi-restraints excluded: chain A residue 183 LEU Chi-restraints excluded: chain A residue 196 VAL Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 183 LEU Chi-restraints excluded: chain B residue 196 VAL Chi-restraints excluded: chain C residue 72 MET Chi-restraints excluded: chain E residue 150 ILE Chi-restraints excluded: chain E residue 210 ASP Chi-restraints excluded: chain F residue 118 VAL Chi-restraints excluded: chain F residue 150 ILE Chi-restraints excluded: chain F residue 196 VAL Chi-restraints excluded: chain G residue 118 VAL Chi-restraints excluded: chain G residue 196 VAL Chi-restraints excluded: chain H residue 71 MET Chi-restraints excluded: chain H residue 150 ILE Chi-restraints excluded: chain H residue 196 VAL Chi-restraints excluded: chain I residue 196 VAL Chi-restraints excluded: chain J residue 167 LEU Chi-restraints excluded: chain J residue 196 VAL Chi-restraints excluded: chain K residue 118 VAL Chi-restraints excluded: chain K residue 196 VAL Chi-restraints excluded: chain L residue 71 MET Chi-restraints excluded: chain L residue 172 ASP Chi-restraints excluded: chain L residue 183 LEU Chi-restraints excluded: chain L residue 196 VAL Chi-restraints excluded: chain N residue 196 VAL Chi-restraints excluded: chain O residue 196 VAL Chi-restraints excluded: chain P residue 118 VAL Chi-restraints excluded: chain P residue 158 SER Chi-restraints excluded: chain Q residue 187 LEU Chi-restraints excluded: chain Q residue 196 VAL Chi-restraints excluded: chain Q residue 222 ARG Chi-restraints excluded: chain R residue 118 VAL Chi-restraints excluded: chain S residue 118 VAL Chi-restraints excluded: chain T residue 183 LEU Chi-restraints excluded: chain T residue 196 VAL Chi-restraints excluded: chain T residue 210 ASP Chi-restraints excluded: chain U residue 158 SER Chi-restraints excluded: chain U residue 196 VAL Chi-restraints excluded: chain V residue 196 VAL Chi-restraints excluded: chain W residue 139 ASP Chi-restraints excluded: chain W residue 196 VAL Chi-restraints excluded: chain X residue 118 VAL Chi-restraints excluded: chain X residue 139 ASP Chi-restraints excluded: chain X residue 196 VAL Chi-restraints excluded: chain X residue 206 LYS Chi-restraints excluded: chain Y residue 183 LEU Chi-restraints excluded: chain Z residue 183 LEU Chi-restraints excluded: chain Z residue 196 VAL Chi-restraints excluded: chain Z residue 210 ASP Chi-restraints excluded: chain 0 residue 118 VAL Chi-restraints excluded: chain 0 residue 158 SER Chi-restraints excluded: chain 1 residue 187 LEU Chi-restraints excluded: chain 1 residue 196 VAL Chi-restraints excluded: chain 1 residue 222 ARG Chi-restraints excluded: chain 2 residue 118 VAL Chi-restraints excluded: chain 3 residue 118 VAL Chi-restraints excluded: chain 4 residue 167 LEU Chi-restraints excluded: chain 4 residue 183 LEU Chi-restraints excluded: chain 4 residue 196 VAL Chi-restraints excluded: chain 5 residue 72 MET Chi-restraints excluded: chain 5 residue 172 ASP Chi-restraints excluded: chain 7 residue 150 ILE Chi-restraints excluded: chain 7 residue 210 ASP Chi-restraints excluded: chain 8 residue 118 VAL Chi-restraints excluded: chain 8 residue 158 SER Chi-restraints excluded: chain 8 residue 183 LEU Chi-restraints excluded: chain 8 residue 196 VAL Chi-restraints excluded: chain 9 residue 139 ASP Chi-restraints excluded: chain 9 residue 196 VAL Chi-restraints excluded: chain a residue 118 VAL Chi-restraints excluded: chain a residue 139 ASP Chi-restraints excluded: chain a residue 196 VAL Chi-restraints excluded: chain a residue 206 LYS Chi-restraints excluded: chain b residue 183 LEU Chi-restraints excluded: chain c residue 158 SER Chi-restraints excluded: chain c residue 196 VAL Chi-restraints excluded: chain d residue 196 VAL Chi-restraints excluded: chain e residue 150 ILE Chi-restraints excluded: chain e residue 208 ASP Chi-restraints excluded: chain e residue 210 ASP Chi-restraints excluded: chain f residue 118 VAL Chi-restraints excluded: chain f residue 158 SER Chi-restraints excluded: chain f residue 196 VAL Chi-restraints excluded: chain g residue 183 LEU Chi-restraints excluded: chain g residue 196 VAL Chi-restraints excluded: chain h residue 196 VAL Chi-restraints excluded: chain j residue 71 MET Chi-restraints excluded: chain j residue 150 ILE Chi-restraints excluded: chain j residue 196 VAL Chi-restraints excluded: chain k residue 196 VAL Chi-restraints excluded: chain l residue 167 LEU Chi-restraints excluded: chain l residue 196 VAL Chi-restraints excluded: chain m residue 118 VAL Chi-restraints excluded: chain m residue 150 ILE Chi-restraints excluded: chain m residue 196 VAL Chi-restraints excluded: chain n residue 118 VAL Chi-restraints excluded: chain n residue 196 VAL Chi-restraints excluded: chain o residue 196 VAL Chi-restraints excluded: chain p residue 196 VAL Chi-restraints excluded: chain q residue 118 VAL Chi-restraints excluded: chain q residue 196 VAL Chi-restraints excluded: chain r residue 71 MET Chi-restraints excluded: chain r residue 172 ASP Chi-restraints excluded: chain r residue 183 LEU Chi-restraints excluded: chain r residue 196 VAL Chi-restraints excluded: chain u residue 150 ILE Chi-restraints excluded: chain u residue 208 ASP Chi-restraints excluded: chain u residue 210 ASP Chi-restraints excluded: chain v residue 118 VAL Chi-restraints excluded: chain v residue 158 SER Chi-restraints excluded: chain v residue 196 VAL Chi-restraints excluded: chain w residue 183 LEU Chi-restraints excluded: chain w residue 196 VAL Chi-restraints excluded: chain x residue 196 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1140 random chunks: chunk 575 optimal weight: 8.9990 chunk 321 optimal weight: 7.9990 chunk 861 optimal weight: 0.4980 chunk 704 optimal weight: 7.9990 chunk 285 optimal weight: 8.9990 chunk 1037 optimal weight: 6.9990 chunk 1120 optimal weight: 5.9990 chunk 923 optimal weight: 5.9990 chunk 1028 optimal weight: 7.9990 chunk 353 optimal weight: 0.9990 chunk 832 optimal weight: 9.9990 overall best weight: 4.0988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 46 ASN ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 46 ASN ** F 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 220 GLN G 152 GLN G 175 GLN H 46 ASN ** H 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 152 GLN I 209 GLN J 177 ASN K 177 ASN L 177 ASN M 46 ASN M 152 GLN M 209 GLN N 46 ASN N 113 GLN ** N 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 220 GLN ** O 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 220 GLN P 46 ASN P 148 HIS ** P 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 220 GLN ** Q 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 113 GLN S 152 GLN S 209 GLN V 148 HIS ** V 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 148 HIS W 177 ASN W 209 GLN X 46 ASN X 220 GLN ** Y 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 175 GLN 0 46 ASN 0 148 HIS ** 0 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 220 GLN ** 1 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 113 GLN 3 152 GLN 3 209 GLN 5 46 ASN 6 209 GLN ** 7 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 148 HIS 9 177 ASN 9 209 GLN a 46 ASN a 220 GLN ** b 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 175 GLN d 148 HIS ** d 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 46 ASN ** e 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 177 ASN ** g 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 209 GLN ** i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 46 ASN ** j 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 152 GLN k 209 GLN l 177 ASN m 46 ASN ** m 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 220 GLN n 152 GLN n 175 GLN o 46 ASN o 113 GLN ** o 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 220 GLN ** p 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 220 GLN q 177 ASN r 177 ASN s 46 ASN s 152 GLN s 209 GLN ** t 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 46 ASN ** u 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 177 ASN ** w 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 209 GLN Total number of N/Q/H flips: 69 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8355 moved from start: 0.2815 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.075 96240 Z= 0.479 Angle : 0.647 9.474 131220 Z= 0.340 Chirality : 0.046 0.228 13980 Planarity : 0.006 0.053 17100 Dihedral : 6.764 52.960 12900 Min Nonbonded Distance : 2.162 Molprobity Statistics. All-atom Clashscore : 9.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.21 % Favored : 97.79 % Rotamer: Outliers : 4.63 % Allowed : 13.74 % Favored : 81.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.57 % 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: -0.68 (0.08), residues: 11280 helix: None (None), residues: 0 sheet: -0.32 (0.07), residues: 5340 loop : -0.46 (0.08), residues: 5940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP W 106 HIS 0.011 0.003 HIS s 157 PHE 0.016 0.002 PHE t 129 TYR 0.021 0.002 TYR F 144 ARG 0.006 0.001 ARG s 116 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22560 Ramachandran restraints generated. 11280 Oldfield, 0 Emsley, 11280 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22560 Ramachandran restraints generated. 11280 Oldfield, 0 Emsley, 11280 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3069 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 481 poor density : 2588 time to evaluate : 8.110 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: A 126 ASP cc_start: 0.8317 (p0) cc_final: 0.7873 (p0) REVERT: B 126 ASP cc_start: 0.7985 (p0) cc_final: 0.7447 (p0) REVERT: C 78 ASP cc_start: 0.7853 (m-30) cc_final: 0.7598 (m-30) REVERT: C 116 ARG cc_start: 0.8920 (OUTLIER) cc_final: 0.7409 (mtm180) REVERT: C 222 ARG cc_start: 0.8788 (OUTLIER) cc_final: 0.8267 (ttt180) REVERT: D 126 ASP cc_start: 0.8158 (p0) cc_final: 0.7910 (p0) REVERT: E 126 ASP cc_start: 0.8202 (p0) cc_final: 0.7804 (p0) REVERT: F 72 MET cc_start: 0.8184 (OUTLIER) cc_final: 0.7900 (mtt) REVERT: F 126 ASP cc_start: 0.8226 (p0) cc_final: 0.7935 (p0) REVERT: F 209 GLN cc_start: 0.8257 (mt0) cc_final: 0.7941 (mt0) REVERT: F 222 ARG cc_start: 0.8783 (OUTLIER) cc_final: 0.8119 (ttt180) REVERT: G 217 MET cc_start: 0.8382 (mtm) cc_final: 0.8009 (mtt) REVERT: H 55 TYR cc_start: 0.7601 (t80) cc_final: 0.7292 (t80) REVERT: H 126 ASP cc_start: 0.8239 (p0) cc_final: 0.7840 (p0) REVERT: I 126 ASP cc_start: 0.8173 (p0) cc_final: 0.7693 (p0) REVERT: K 126 ASP cc_start: 0.8279 (p0) cc_final: 0.7847 (p0) REVERT: L 78 ASP cc_start: 0.8109 (m-30) cc_final: 0.7853 (m-30) REVERT: M 70 ASP cc_start: 0.7647 (OUTLIER) cc_final: 0.7369 (m-30) REVERT: M 72 MET cc_start: 0.8244 (OUTLIER) cc_final: 0.8006 (mtt) REVERT: M 126 ASP cc_start: 0.7895 (p0) cc_final: 0.7691 (p0) REVERT: N 207 TYR cc_start: 0.8251 (m-80) cc_final: 0.8036 (m-80) REVERT: O 126 ASP cc_start: 0.8201 (p0) cc_final: 0.7924 (p0) REVERT: O 168 ASP cc_start: 0.7905 (t0) cc_final: 0.7656 (t0) REVERT: P 126 ASP cc_start: 0.8203 (p0) cc_final: 0.7835 (p0) REVERT: R 99 ARG cc_start: 0.8980 (mmt180) cc_final: 0.8670 (mtp180) REVERT: R 126 ASP cc_start: 0.8081 (p0) cc_final: 0.7590 (p0) REVERT: S 126 ASP cc_start: 0.8281 (p0) cc_final: 0.8078 (p0) REVERT: S 150 ILE cc_start: 0.9061 (tt) cc_final: 0.8828 (tt) REVERT: T 222 ARG cc_start: 0.8759 (OUTLIER) cc_final: 0.8512 (ttt180) REVERT: V 70 ASP cc_start: 0.7728 (OUTLIER) cc_final: 0.7095 (m-30) REVERT: V 126 ASP cc_start: 0.8166 (p0) cc_final: 0.7822 (p0) REVERT: V 132 LYS cc_start: 0.8439 (ttmm) cc_final: 0.7900 (ttmm) REVERT: W 70 ASP cc_start: 0.7697 (OUTLIER) cc_final: 0.7235 (m-30) REVERT: Z 222 ARG cc_start: 0.8756 (OUTLIER) cc_final: 0.8508 (ttt180) REVERT: 0 126 ASP cc_start: 0.8209 (p0) cc_final: 0.7841 (p0) REVERT: 2 99 ARG cc_start: 0.8982 (mmt180) cc_final: 0.8673 (mtp180) REVERT: 2 126 ASP cc_start: 0.8082 (p0) cc_final: 0.7597 (p0) REVERT: 3 150 ILE cc_start: 0.9063 (tt) cc_final: 0.8831 (tt) REVERT: 4 126 ASP cc_start: 0.7991 (p0) cc_final: 0.7455 (p0) REVERT: 5 78 ASP cc_start: 0.7856 (m-30) cc_final: 0.7598 (m-30) REVERT: 5 116 ARG cc_start: 0.8914 (OUTLIER) cc_final: 0.7406 (mtm180) REVERT: 5 222 ARG cc_start: 0.8789 (OUTLIER) cc_final: 0.8263 (ttt180) REVERT: 6 126 ASP cc_start: 0.8160 (p0) cc_final: 0.7910 (p0) REVERT: 7 126 ASP cc_start: 0.8202 (p0) cc_final: 0.7806 (p0) REVERT: 8 126 ASP cc_start: 0.8313 (p0) cc_final: 0.7870 (p0) REVERT: 9 70 ASP cc_start: 0.7696 (OUTLIER) cc_final: 0.7234 (m-30) REVERT: b 72 MET cc_start: 0.8217 (OUTLIER) cc_final: 0.7995 (mtt) REVERT: d 70 ASP cc_start: 0.7733 (OUTLIER) cc_final: 0.7097 (m-30) REVERT: d 126 ASP cc_start: 0.8163 (p0) cc_final: 0.7820 (p0) REVERT: d 132 LYS cc_start: 0.8441 (ttmm) cc_final: 0.7902 (ttmm) REVERT: e 168 ASP cc_start: 0.8082 (t0) cc_final: 0.7863 (t0) REVERT: e 203 GLU cc_start: 0.8617 (tt0) cc_final: 0.8105 (tt0) REVERT: h 116 ARG cc_start: 0.8974 (OUTLIER) cc_final: 0.8119 (mtm180) REVERT: i 78 ASP cc_start: 0.8007 (m-30) cc_final: 0.7755 (m-30) REVERT: i 126 ASP cc_start: 0.8053 (p0) cc_final: 0.7685 (p0) REVERT: i 217 MET cc_start: 0.8568 (mtm) cc_final: 0.8288 (mtt) REVERT: j 55 TYR cc_start: 0.7593 (t80) cc_final: 0.7289 (t80) REVERT: j 126 ASP cc_start: 0.8237 (p0) cc_final: 0.7841 (p0) REVERT: k 126 ASP cc_start: 0.8167 (p0) cc_final: 0.7690 (p0) REVERT: m 72 MET cc_start: 0.8178 (OUTLIER) cc_final: 0.7898 (mtt) REVERT: m 126 ASP cc_start: 0.8228 (p0) cc_final: 0.7943 (p0) REVERT: m 209 GLN cc_start: 0.8261 (mt0) cc_final: 0.7948 (mt0) REVERT: m 222 ARG cc_start: 0.8782 (OUTLIER) cc_final: 0.8122 (ttt180) REVERT: n 217 MET cc_start: 0.8380 (mtm) cc_final: 0.8004 (mtt) REVERT: o 207 TYR cc_start: 0.8262 (m-80) cc_final: 0.8047 (m-80) REVERT: p 126 ASP cc_start: 0.8206 (p0) cc_final: 0.7920 (p0) REVERT: p 168 ASP cc_start: 0.7904 (t0) cc_final: 0.7654 (t0) REVERT: q 126 ASP cc_start: 0.8278 (p0) cc_final: 0.7851 (p0) REVERT: r 78 ASP cc_start: 0.8112 (m-30) cc_final: 0.7851 (m-30) REVERT: s 70 ASP cc_start: 0.7644 (OUTLIER) cc_final: 0.7419 (m-30) REVERT: s 72 MET cc_start: 0.8249 (OUTLIER) cc_final: 0.8008 (mtt) REVERT: t 78 ASP cc_start: 0.8000 (m-30) cc_final: 0.7750 (m-30) REVERT: t 126 ASP cc_start: 0.8060 (p0) cc_final: 0.7700 (p0) REVERT: t 217 MET cc_start: 0.8568 (mtm) cc_final: 0.8287 (mtt) REVERT: u 168 ASP cc_start: 0.8082 (t0) cc_final: 0.7862 (t0) REVERT: u 203 GLU cc_start: 0.8616 (tt0) cc_final: 0.8106 (tt0) REVERT: x 116 ARG cc_start: 0.8976 (OUTLIER) cc_final: 0.8119 (mtm180) outliers start: 481 outliers final: 166 residues processed: 2694 average time/residue: 1.5813 time to fit residues: 5883.3177 Evaluate side-chains 2544 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 187 poor density : 2357 time to evaluate : 8.032 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 183 LEU Chi-restraints excluded: chain A residue 196 VAL Chi-restraints excluded: chain B residue 118 VAL Chi-restraints excluded: chain B residue 150 ILE Chi-restraints excluded: chain B residue 158 SER Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 183 LEU Chi-restraints excluded: chain B residue 196 VAL Chi-restraints excluded: chain C residue 71 MET Chi-restraints excluded: chain C residue 72 MET Chi-restraints excluded: chain C residue 116 ARG Chi-restraints excluded: chain C residue 222 ARG Chi-restraints excluded: chain D residue 149 THR Chi-restraints excluded: chain D residue 196 VAL Chi-restraints excluded: chain E residue 71 MET Chi-restraints excluded: chain E residue 72 MET Chi-restraints excluded: chain E residue 150 ILE Chi-restraints excluded: chain E residue 167 LEU Chi-restraints excluded: chain E residue 210 ASP Chi-restraints excluded: chain F residue 72 MET Chi-restraints excluded: chain F residue 196 VAL Chi-restraints excluded: chain F residue 222 ARG Chi-restraints excluded: chain G residue 196 VAL Chi-restraints excluded: chain H residue 71 MET Chi-restraints excluded: chain H residue 86 THR Chi-restraints excluded: chain H residue 150 ILE Chi-restraints excluded: chain H residue 196 VAL Chi-restraints excluded: chain I residue 71 MET Chi-restraints excluded: chain I residue 86 THR Chi-restraints excluded: chain I residue 196 VAL Chi-restraints excluded: chain J residue 150 ILE Chi-restraints excluded: chain J residue 158 SER Chi-restraints excluded: chain J residue 167 LEU Chi-restraints excluded: chain J residue 196 VAL Chi-restraints excluded: chain K residue 187 LEU Chi-restraints excluded: chain K residue 196 VAL Chi-restraints excluded: chain L residue 183 LEU Chi-restraints excluded: chain L residue 196 VAL Chi-restraints excluded: chain M residue 70 ASP Chi-restraints excluded: chain M residue 72 MET Chi-restraints excluded: chain N residue 150 ILE Chi-restraints excluded: chain N residue 196 VAL Chi-restraints excluded: chain O residue 196 VAL Chi-restraints excluded: chain O residue 210 ASP Chi-restraints excluded: chain P residue 70 ASP Chi-restraints excluded: chain P residue 104 GLU Chi-restraints excluded: chain P residue 196 VAL Chi-restraints excluded: chain Q residue 73 ARG Chi-restraints excluded: chain Q residue 187 LEU Chi-restraints excluded: chain Q residue 196 VAL Chi-restraints excluded: chain R residue 86 THR Chi-restraints excluded: chain R residue 94 GLU Chi-restraints excluded: chain T residue 102 LYS Chi-restraints excluded: chain T residue 183 LEU Chi-restraints excluded: chain T residue 196 VAL Chi-restraints excluded: chain T residue 222 ARG Chi-restraints excluded: chain U residue 70 ASP Chi-restraints excluded: chain U residue 86 THR Chi-restraints excluded: chain U residue 150 ILE Chi-restraints excluded: chain U residue 196 VAL Chi-restraints excluded: chain U residue 208 ASP Chi-restraints excluded: chain V residue 70 ASP Chi-restraints excluded: chain V residue 86 THR Chi-restraints excluded: chain V residue 149 THR Chi-restraints excluded: chain V residue 150 ILE Chi-restraints excluded: chain V residue 196 VAL Chi-restraints excluded: chain W residue 70 ASP Chi-restraints excluded: chain W residue 72 MET Chi-restraints excluded: chain W residue 86 THR Chi-restraints excluded: chain W residue 150 ILE Chi-restraints excluded: chain W residue 183 LEU Chi-restraints excluded: chain X residue 44 ILE Chi-restraints excluded: chain X residue 86 THR Chi-restraints excluded: chain X residue 102 LYS Chi-restraints excluded: chain X residue 150 ILE Chi-restraints excluded: chain Y residue 70 ASP Chi-restraints excluded: chain Y residue 86 THR Chi-restraints excluded: chain Y residue 118 VAL Chi-restraints excluded: chain Y residue 150 ILE Chi-restraints excluded: chain Y residue 183 LEU Chi-restraints excluded: chain Z residue 102 LYS Chi-restraints excluded: chain Z residue 172 ASP Chi-restraints excluded: chain Z residue 183 LEU Chi-restraints excluded: chain Z residue 196 VAL Chi-restraints excluded: chain Z residue 222 ARG Chi-restraints excluded: chain 0 residue 70 ASP Chi-restraints excluded: chain 0 residue 104 GLU Chi-restraints excluded: chain 0 residue 196 VAL Chi-restraints excluded: chain 1 residue 73 ARG Chi-restraints excluded: chain 1 residue 187 LEU Chi-restraints excluded: chain 1 residue 196 VAL Chi-restraints excluded: chain 2 residue 86 THR Chi-restraints excluded: chain 2 residue 94 GLU Chi-restraints excluded: chain 4 residue 118 VAL Chi-restraints excluded: chain 4 residue 150 ILE Chi-restraints excluded: chain 4 residue 158 SER Chi-restraints excluded: chain 4 residue 167 LEU Chi-restraints excluded: chain 4 residue 183 LEU Chi-restraints excluded: chain 4 residue 196 VAL Chi-restraints excluded: chain 5 residue 71 MET Chi-restraints excluded: chain 5 residue 72 MET Chi-restraints excluded: chain 5 residue 116 ARG Chi-restraints excluded: chain 5 residue 222 ARG Chi-restraints excluded: chain 6 residue 149 THR Chi-restraints excluded: chain 6 residue 196 VAL Chi-restraints excluded: chain 7 residue 71 MET Chi-restraints excluded: chain 7 residue 72 MET Chi-restraints excluded: chain 7 residue 150 ILE Chi-restraints excluded: chain 7 residue 167 LEU Chi-restraints excluded: chain 7 residue 210 ASP Chi-restraints excluded: chain 8 residue 183 LEU Chi-restraints excluded: chain 8 residue 196 VAL Chi-restraints excluded: chain 9 residue 70 ASP Chi-restraints excluded: chain 9 residue 72 MET Chi-restraints excluded: chain 9 residue 86 THR Chi-restraints excluded: chain 9 residue 150 ILE Chi-restraints excluded: chain 9 residue 183 LEU Chi-restraints excluded: chain a residue 44 ILE Chi-restraints excluded: chain a residue 86 THR Chi-restraints excluded: chain a residue 102 LYS Chi-restraints excluded: chain a residue 150 ILE Chi-restraints excluded: chain b residue 70 ASP Chi-restraints excluded: chain b residue 72 MET Chi-restraints excluded: chain b residue 86 THR Chi-restraints excluded: chain b residue 118 VAL Chi-restraints excluded: chain b residue 150 ILE Chi-restraints excluded: chain b residue 183 LEU Chi-restraints excluded: chain c residue 70 ASP Chi-restraints excluded: chain c residue 86 THR Chi-restraints excluded: chain c residue 150 ILE Chi-restraints excluded: chain c residue 196 VAL Chi-restraints excluded: chain c residue 208 ASP Chi-restraints excluded: chain d residue 70 ASP Chi-restraints excluded: chain d residue 86 THR Chi-restraints excluded: chain d residue 149 THR Chi-restraints excluded: chain d residue 150 ILE Chi-restraints excluded: chain d residue 196 VAL Chi-restraints excluded: chain e residue 150 ILE Chi-restraints excluded: chain e residue 208 ASP Chi-restraints excluded: chain f residue 196 VAL Chi-restraints excluded: chain g residue 86 THR Chi-restraints excluded: chain g residue 183 LEU Chi-restraints excluded: chain g residue 196 VAL Chi-restraints excluded: chain g residue 213 ILE Chi-restraints excluded: chain h residue 72 MET Chi-restraints excluded: chain h residue 86 THR Chi-restraints excluded: chain h residue 116 ARG Chi-restraints excluded: chain h residue 196 VAL Chi-restraints excluded: chain i residue 72 MET Chi-restraints excluded: chain j residue 71 MET Chi-restraints excluded: chain j residue 86 THR Chi-restraints excluded: chain j residue 150 ILE Chi-restraints excluded: chain j residue 196 VAL Chi-restraints excluded: chain k residue 71 MET Chi-restraints excluded: chain k residue 86 THR Chi-restraints excluded: chain k residue 183 LEU Chi-restraints excluded: chain k residue 196 VAL Chi-restraints excluded: chain l residue 150 ILE Chi-restraints excluded: chain l residue 158 SER Chi-restraints excluded: chain l residue 167 LEU Chi-restraints excluded: chain l residue 196 VAL Chi-restraints excluded: chain m residue 72 MET Chi-restraints excluded: chain m residue 196 VAL Chi-restraints excluded: chain m residue 222 ARG Chi-restraints excluded: chain n residue 196 VAL Chi-restraints excluded: chain o residue 150 ILE Chi-restraints excluded: chain o residue 196 VAL Chi-restraints excluded: chain p residue 196 VAL Chi-restraints excluded: chain p residue 210 ASP Chi-restraints excluded: chain q residue 187 LEU Chi-restraints excluded: chain q residue 196 VAL Chi-restraints excluded: chain r residue 183 LEU Chi-restraints excluded: chain r residue 196 VAL Chi-restraints excluded: chain s residue 70 ASP Chi-restraints excluded: chain s residue 72 MET Chi-restraints excluded: chain t residue 72 MET Chi-restraints excluded: chain u residue 150 ILE Chi-restraints excluded: chain u residue 208 ASP Chi-restraints excluded: chain v residue 196 VAL Chi-restraints excluded: chain w residue 86 THR Chi-restraints excluded: chain w residue 183 LEU Chi-restraints excluded: chain w residue 196 VAL Chi-restraints excluded: chain w residue 213 ILE Chi-restraints excluded: chain x residue 72 MET Chi-restraints excluded: chain x residue 86 THR Chi-restraints excluded: chain x residue 116 ARG Chi-restraints excluded: chain x residue 196 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1140 random chunks: chunk 1024 optimal weight: 0.9990 chunk 779 optimal weight: 3.9990 chunk 538 optimal weight: 0.7980 chunk 114 optimal weight: 1.9990 chunk 494 optimal weight: 8.9990 chunk 696 optimal weight: 0.8980 chunk 1040 optimal weight: 1.9990 chunk 1101 optimal weight: 2.9990 chunk 543 optimal weight: 0.8980 chunk 986 optimal weight: 1.9990 chunk 296 optimal weight: 6.9990 overall best weight: 1.1184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 188 GLN ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 46 ASN H 209 GLN I 152 GLN I 188 GLN L 177 ASN M 152 GLN N 209 GLN O 177 ASN P 46 ASN ** Q 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 152 GLN T 181 ASN V 209 GLN W 177 ASN W 209 GLN 0 46 ASN 1 209 GLN 3 152 GLN 5 188 GLN 6 209 GLN ** 7 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 177 ASN 9 209 GLN d 209 GLN e 46 ASN f 209 GLN g 209 GLN j 46 ASN j 209 GLN k 152 GLN k 188 GLN o 209 GLN p 177 ASN r 177 ASN s 152 GLN ** t 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 46 ASN v 209 GLN w 209 GLN Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8286 moved from start: 0.3232 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 96240 Z= 0.185 Angle : 0.547 9.005 131220 Z= 0.287 Chirality : 0.043 0.211 13980 Planarity : 0.005 0.038 17100 Dihedral : 6.192 49.949 12900 Min Nonbonded Distance : 2.174 Molprobity Statistics. All-atom Clashscore : 7.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.80 % Favored : 97.20 % Rotamer: Outliers : 3.77 % Allowed : 15.48 % Favored : 80.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -0.59 (0.08), residues: 11280 helix: None (None), residues: 0 sheet: -0.24 (0.07), residues: 5160 loop : -0.42 (0.08), residues: 6120 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP U 184 HIS 0.004 0.001 HIS 9 148 PHE 0.013 0.001 PHE i 129 TYR 0.016 0.001 TYR o 55 ARG 0.004 0.000 ARG g 73 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22560 Ramachandran restraints generated. 11280 Oldfield, 0 Emsley, 11280 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22560 Ramachandran restraints generated. 11280 Oldfield, 0 Emsley, 11280 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2944 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 391 poor density : 2553 time to evaluate : 8.232 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: A 126 ASP cc_start: 0.8178 (p0) cc_final: 0.7918 (p0) REVERT: B 126 ASP cc_start: 0.7858 (p0) cc_final: 0.7387 (p0) REVERT: C 78 ASP cc_start: 0.7846 (m-30) cc_final: 0.7631 (m-30) REVERT: D 126 ASP cc_start: 0.8182 (p0) cc_final: 0.7949 (p0) REVERT: E 168 ASP cc_start: 0.8114 (t0) cc_final: 0.7800 (t0) REVERT: F 209 GLN cc_start: 0.8171 (mt0) cc_final: 0.7926 (mt0) REVERT: G 217 MET cc_start: 0.8295 (mtm) cc_final: 0.7951 (mtt) REVERT: H 126 ASP cc_start: 0.8136 (p0) cc_final: 0.7855 (p0) REVERT: I 126 ASP cc_start: 0.8264 (p0) cc_final: 0.7957 (p0) REVERT: J 71 MET cc_start: 0.7724 (pmm) cc_final: 0.7505 (pmt) REVERT: J 72 MET cc_start: 0.8067 (mtt) cc_final: 0.7816 (mtt) REVERT: K 126 ASP cc_start: 0.8250 (p0) cc_final: 0.7804 (p0) REVERT: K 127 ASP cc_start: 0.8202 (t70) cc_final: 0.7992 (t70) REVERT: L 78 ASP cc_start: 0.8079 (m-30) cc_final: 0.7868 (m-30) REVERT: M 70 ASP cc_start: 0.7482 (OUTLIER) cc_final: 0.7273 (m-30) REVERT: M 126 ASP cc_start: 0.7805 (p0) cc_final: 0.7506 (p0) REVERT: M 207 TYR cc_start: 0.8218 (m-80) cc_final: 0.7939 (m-80) REVERT: O 179 LYS cc_start: 0.8918 (mtpt) cc_final: 0.8680 (mtpp) REVERT: P 99 ARG cc_start: 0.9202 (mmt90) cc_final: 0.8972 (mmt180) REVERT: R 99 ARG cc_start: 0.8940 (mmt180) cc_final: 0.8624 (mtp180) REVERT: R 126 ASP cc_start: 0.7953 (p0) cc_final: 0.7588 (p0) REVERT: S 126 ASP cc_start: 0.8091 (p0) cc_final: 0.7606 (p0) REVERT: S 127 ASP cc_start: 0.7942 (t0) cc_final: 0.7602 (t0) REVERT: T 139 ASP cc_start: 0.8376 (t0) cc_final: 0.8025 (t0) REVERT: V 70 ASP cc_start: 0.7644 (OUTLIER) cc_final: 0.6964 (m-30) REVERT: W 70 ASP cc_start: 0.7548 (OUTLIER) cc_final: 0.7329 (m-30) REVERT: Z 139 ASP cc_start: 0.8373 (t0) cc_final: 0.8020 (t0) REVERT: 1 172 ASP cc_start: 0.7889 (m-30) cc_final: 0.7680 (m-30) REVERT: 2 99 ARG cc_start: 0.8940 (mmt180) cc_final: 0.8622 (mtp180) REVERT: 2 126 ASP cc_start: 0.7957 (p0) cc_final: 0.7590 (p0) REVERT: 3 126 ASP cc_start: 0.7994 (p0) cc_final: 0.7451 (p0) REVERT: 3 127 ASP cc_start: 0.7875 (t0) cc_final: 0.7392 (t0) REVERT: 4 126 ASP cc_start: 0.7863 (p0) cc_final: 0.7392 (p0) REVERT: 5 78 ASP cc_start: 0.7852 (m-30) cc_final: 0.7630 (m-30) REVERT: 6 126 ASP cc_start: 0.8183 (p0) cc_final: 0.7950 (p0) REVERT: 7 168 ASP cc_start: 0.8114 (t0) cc_final: 0.7795 (t0) REVERT: 8 126 ASP cc_start: 0.8178 (p0) cc_final: 0.7921 (p0) REVERT: 9 70 ASP cc_start: 0.7547 (OUTLIER) cc_final: 0.7328 (m-30) REVERT: d 70 ASP cc_start: 0.7653 (OUTLIER) cc_final: 0.6972 (m-30) REVERT: e 203 GLU cc_start: 0.8565 (tt0) cc_final: 0.8134 (tt0) REVERT: g 102 LYS cc_start: 0.9103 (OUTLIER) cc_final: 0.8503 (ttpt) REVERT: h 71 MET cc_start: 0.7632 (pmm) cc_final: 0.7359 (ptp) REVERT: i 78 ASP cc_start: 0.7978 (m-30) cc_final: 0.7739 (m-30) REVERT: i 217 MET cc_start: 0.8473 (mtm) cc_final: 0.8170 (mtt) REVERT: j 126 ASP cc_start: 0.8140 (p0) cc_final: 0.7855 (p0) REVERT: k 126 ASP cc_start: 0.8257 (p0) cc_final: 0.7964 (p0) REVERT: l 71 MET cc_start: 0.7716 (pmm) cc_final: 0.7497 (pmt) REVERT: l 72 MET cc_start: 0.8068 (mtt) cc_final: 0.7818 (mtt) REVERT: m 209 GLN cc_start: 0.8175 (mt0) cc_final: 0.7933 (mt0) REVERT: n 217 MET cc_start: 0.8292 (mtm) cc_final: 0.7951 (mtt) REVERT: p 179 LYS cc_start: 0.8917 (mtpt) cc_final: 0.8678 (mtpp) REVERT: q 126 ASP cc_start: 0.8333 (p0) cc_final: 0.8124 (p0) REVERT: r 78 ASP cc_start: 0.8083 (m-30) cc_final: 0.7868 (m-30) REVERT: s 126 ASP cc_start: 0.7753 (p0) cc_final: 0.7436 (p0) REVERT: s 207 TYR cc_start: 0.8217 (m-80) cc_final: 0.7936 (m-80) REVERT: t 78 ASP cc_start: 0.7991 (m-30) cc_final: 0.7744 (m-30) REVERT: t 217 MET cc_start: 0.8476 (mtm) cc_final: 0.8172 (mtt) REVERT: u 203 GLU cc_start: 0.8568 (tt0) cc_final: 0.8137 (tt0) REVERT: w 102 LYS cc_start: 0.9104 (OUTLIER) cc_final: 0.8503 (ttpt) REVERT: x 71 MET cc_start: 0.7636 (pmm) cc_final: 0.7366 (ptp) outliers start: 391 outliers final: 150 residues processed: 2634 average time/residue: 1.6714 time to fit residues: 6197.6335 Evaluate side-chains 2531 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 157 poor density : 2374 time to evaluate : 8.130 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 118 VAL Chi-restraints excluded: chain A residue 183 LEU Chi-restraints excluded: chain A residue 196 VAL Chi-restraints excluded: chain B residue 118 VAL Chi-restraints excluded: chain B residue 150 ILE Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 183 LEU Chi-restraints excluded: chain B residue 196 VAL Chi-restraints excluded: chain D residue 196 VAL Chi-restraints excluded: chain E residue 86 THR Chi-restraints excluded: chain E residue 150 ILE Chi-restraints excluded: chain E residue 187 LEU Chi-restraints excluded: chain F residue 196 VAL Chi-restraints excluded: chain G residue 196 VAL Chi-restraints excluded: chain H residue 71 MET Chi-restraints excluded: chain H residue 150 ILE Chi-restraints excluded: chain H residue 196 VAL Chi-restraints excluded: chain H residue 217 MET Chi-restraints excluded: chain I residue 86 THR Chi-restraints excluded: chain I residue 196 VAL Chi-restraints excluded: chain J residue 150 ILE Chi-restraints excluded: chain J residue 167 LEU Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 196 VAL Chi-restraints excluded: chain K residue 118 VAL Chi-restraints excluded: chain K residue 187 LEU Chi-restraints excluded: chain K residue 196 VAL Chi-restraints excluded: chain L residue 71 MET Chi-restraints excluded: chain L residue 183 LEU Chi-restraints excluded: chain M residue 70 ASP Chi-restraints excluded: chain M residue 86 THR Chi-restraints excluded: chain M residue 187 LEU Chi-restraints excluded: chain N residue 70 ASP Chi-restraints excluded: chain N residue 150 ILE Chi-restraints excluded: chain N residue 187 LEU Chi-restraints excluded: chain N residue 196 VAL Chi-restraints excluded: chain O residue 150 ILE Chi-restraints excluded: chain O residue 196 VAL Chi-restraints excluded: chain P residue 187 LEU Chi-restraints excluded: chain P residue 196 VAL Chi-restraints excluded: chain Q residue 187 LEU Chi-restraints excluded: chain Q residue 196 VAL Chi-restraints excluded: chain R residue 86 THR Chi-restraints excluded: chain R residue 94 GLU Chi-restraints excluded: chain S residue 71 MET Chi-restraints excluded: chain S residue 118 VAL Chi-restraints excluded: chain T residue 70 ASP Chi-restraints excluded: chain T residue 196 VAL Chi-restraints excluded: chain U residue 70 ASP Chi-restraints excluded: chain U residue 86 THR Chi-restraints excluded: chain U residue 150 ILE Chi-restraints excluded: chain U residue 196 VAL Chi-restraints excluded: chain U residue 206 LYS Chi-restraints excluded: chain V residue 70 ASP Chi-restraints excluded: chain V residue 86 THR Chi-restraints excluded: chain V residue 150 ILE Chi-restraints excluded: chain V residue 196 VAL Chi-restraints excluded: chain W residue 70 ASP Chi-restraints excluded: chain W residue 86 THR Chi-restraints excluded: chain W residue 183 LEU Chi-restraints excluded: chain W residue 196 VAL Chi-restraints excluded: chain X residue 44 ILE Chi-restraints excluded: chain X residue 118 VAL Chi-restraints excluded: chain X residue 150 ILE Chi-restraints excluded: chain X residue 183 LEU Chi-restraints excluded: chain Y residue 118 VAL Chi-restraints excluded: chain Y residue 150 ILE Chi-restraints excluded: chain Z residue 70 ASP Chi-restraints excluded: chain Z residue 196 VAL Chi-restraints excluded: chain 0 residue 187 LEU Chi-restraints excluded: chain 0 residue 196 VAL Chi-restraints excluded: chain 1 residue 187 LEU Chi-restraints excluded: chain 1 residue 196 VAL Chi-restraints excluded: chain 2 residue 86 THR Chi-restraints excluded: chain 2 residue 94 GLU Chi-restraints excluded: chain 3 residue 71 MET Chi-restraints excluded: chain 3 residue 118 VAL Chi-restraints excluded: chain 4 residue 118 VAL Chi-restraints excluded: chain 4 residue 150 ILE Chi-restraints excluded: chain 4 residue 167 LEU Chi-restraints excluded: chain 4 residue 183 LEU Chi-restraints excluded: chain 4 residue 196 VAL Chi-restraints excluded: chain 6 residue 196 VAL Chi-restraints excluded: chain 7 residue 86 THR Chi-restraints excluded: chain 7 residue 150 ILE Chi-restraints excluded: chain 7 residue 187 LEU Chi-restraints excluded: chain 8 residue 118 VAL Chi-restraints excluded: chain 8 residue 183 LEU Chi-restraints excluded: chain 8 residue 196 VAL Chi-restraints excluded: chain 9 residue 70 ASP Chi-restraints excluded: chain 9 residue 86 THR Chi-restraints excluded: chain 9 residue 183 LEU Chi-restraints excluded: chain 9 residue 196 VAL Chi-restraints excluded: chain a residue 44 ILE Chi-restraints excluded: chain a residue 118 VAL Chi-restraints excluded: chain a residue 150 ILE Chi-restraints excluded: chain a residue 183 LEU Chi-restraints excluded: chain b residue 118 VAL Chi-restraints excluded: chain b residue 150 ILE Chi-restraints excluded: chain b residue 196 VAL Chi-restraints excluded: chain c residue 70 ASP Chi-restraints excluded: chain c residue 86 THR Chi-restraints excluded: chain c residue 150 ILE Chi-restraints excluded: chain c residue 196 VAL Chi-restraints excluded: chain c residue 206 LYS Chi-restraints excluded: chain d residue 70 ASP Chi-restraints excluded: chain d residue 86 THR Chi-restraints excluded: chain d residue 150 ILE Chi-restraints excluded: chain d residue 196 VAL Chi-restraints excluded: chain e residue 86 THR Chi-restraints excluded: chain e residue 150 ILE Chi-restraints excluded: chain f residue 70 ASP Chi-restraints excluded: chain f residue 183 LEU Chi-restraints excluded: chain f residue 187 LEU Chi-restraints excluded: chain f residue 196 VAL Chi-restraints excluded: chain g residue 86 THR Chi-restraints excluded: chain g residue 102 LYS Chi-restraints excluded: chain g residue 196 VAL Chi-restraints excluded: chain h residue 196 VAL Chi-restraints excluded: chain i residue 70 ASP Chi-restraints excluded: chain j residue 71 MET Chi-restraints excluded: chain j residue 150 ILE Chi-restraints excluded: chain j residue 196 VAL Chi-restraints excluded: chain j residue 217 MET Chi-restraints excluded: chain k residue 86 THR Chi-restraints excluded: chain k residue 183 LEU Chi-restraints excluded: chain k residue 196 VAL Chi-restraints excluded: chain l residue 150 ILE Chi-restraints excluded: chain l residue 167 LEU Chi-restraints excluded: chain l residue 188 GLN Chi-restraints excluded: chain l residue 196 VAL Chi-restraints excluded: chain m residue 196 VAL Chi-restraints excluded: chain n residue 196 VAL Chi-restraints excluded: chain o residue 70 ASP Chi-restraints excluded: chain o residue 150 ILE Chi-restraints excluded: chain o residue 187 LEU Chi-restraints excluded: chain o residue 196 VAL Chi-restraints excluded: chain p residue 150 ILE Chi-restraints excluded: chain p residue 196 VAL Chi-restraints excluded: chain q residue 118 VAL Chi-restraints excluded: chain q residue 187 LEU Chi-restraints excluded: chain q residue 196 VAL Chi-restraints excluded: chain r residue 71 MET Chi-restraints excluded: chain r residue 183 LEU Chi-restraints excluded: chain s residue 86 THR Chi-restraints excluded: chain s residue 187 LEU Chi-restraints excluded: chain t residue 70 ASP Chi-restraints excluded: chain u residue 86 THR Chi-restraints excluded: chain u residue 150 ILE Chi-restraints excluded: chain v residue 70 ASP Chi-restraints excluded: chain v residue 183 LEU Chi-restraints excluded: chain v residue 187 LEU Chi-restraints excluded: chain v residue 196 VAL Chi-restraints excluded: chain w residue 86 THR Chi-restraints excluded: chain w residue 102 LYS Chi-restraints excluded: chain w residue 196 VAL Chi-restraints excluded: chain x residue 196 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1140 random chunks: chunk 917 optimal weight: 4.9990 chunk 625 optimal weight: 3.9990 chunk 16 optimal weight: 9.9990 chunk 820 optimal weight: 7.9990 chunk 454 optimal weight: 6.9990 chunk 940 optimal weight: 9.9990 chunk 761 optimal weight: 8.9990 chunk 1 optimal weight: 1.9990 chunk 562 optimal weight: 4.9990 chunk 989 optimal weight: 7.9990 chunk 278 optimal weight: 6.9990 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 46 ASN A 148 HIS A 152 GLN A 209 GLN B 195 HIS ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 177 ASN ** E 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 148 HIS ** F 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 175 GLN F 220 GLN ** H 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 152 GLN I 209 GLN J 209 GLN K 148 HIS L 46 ASN M 148 HIS M 152 GLN M 209 GLN N 148 HIS ** N 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 220 GLN O 46 ASN ** O 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 175 GLN ** O 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 46 ASN P 152 GLN P 220 GLN ** Q 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 148 HIS S 152 GLN ** S 195 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 209 GLN T 148 HIS T 181 ASN ** U 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 46 ASN V 177 ASN W 209 GLN X 46 ASN X 175 GLN X 220 GLN Y 46 ASN Z 148 HIS 0 46 ASN ** 0 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 220 GLN ** 2 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 148 HIS 3 152 GLN 3 209 GLN 4 195 HIS ** 6 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 46 ASN 8 148 HIS 8 152 GLN 8 209 GLN 9 209 GLN 9 220 GLN a 46 ASN a 175 GLN a 220 GLN b 46 ASN b 148 HIS ** c 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 46 ASN d 177 ASN e 46 ASN e 148 HIS e 177 ASN f 177 ASN ** g 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 46 ASN h 148 HIS h 152 GLN ** i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 152 GLN k 209 GLN l 148 HIS ** l 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 148 HIS ** m 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 175 GLN m 220 GLN ** o 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 220 GLN p 46 ASN ** p 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 175 GLN ** p 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 148 HIS r 46 ASN r 148 HIS s 148 HIS s 152 GLN s 209 GLN t 195 HIS u 46 ASN u 148 HIS u 177 ASN v 177 ASN ** w 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 46 ASN x 148 HIS x 152 GLN Total number of N/Q/H flips: 86 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8374 moved from start: 0.3266 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.083 96240 Z= 0.533 Angle : 0.659 9.625 131220 Z= 0.341 Chirality : 0.047 0.267 13980 Planarity : 0.006 0.061 17100 Dihedral : 6.658 56.391 12900 Min Nonbonded Distance : 2.169 Molprobity Statistics. All-atom Clashscore : 8.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.54 % Favored : 97.46 % Rotamer: Outliers : 4.46 % Allowed : 15.71 % Favored : 79.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.57 % 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: -0.66 (0.08), residues: 11280 helix: None (None), residues: 0 sheet: -0.34 (0.07), residues: 5340 loop : -0.42 (0.08), residues: 5940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP 9 106 HIS 0.007 0.002 HIS 9 148 PHE 0.013 0.002 PHE X 202 TYR 0.028 0.002 TYR g 144 ARG 0.007 0.001 ARG C 222 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22560 Ramachandran restraints generated. 11280 Oldfield, 0 Emsley, 11280 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22560 Ramachandran restraints generated. 11280 Oldfield, 0 Emsley, 11280 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2899 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 463 poor density : 2436 time to evaluate : 8.060 Fit side-chains REVERT: A 126 ASP cc_start: 0.8319 (p0) cc_final: 0.8119 (p0) REVERT: B 78 ASP cc_start: 0.8147 (m-30) cc_final: 0.7916 (m-30) REVERT: B 126 ASP cc_start: 0.7849 (p0) cc_final: 0.7407 (p0) REVERT: B 172 ASP cc_start: 0.8101 (m-30) cc_final: 0.7775 (m-30) REVERT: B 187 LEU cc_start: 0.8610 (OUTLIER) cc_final: 0.7938 (tt) REVERT: C 78 ASP cc_start: 0.7858 (m-30) cc_final: 0.7612 (m-30) REVERT: C 222 ARG cc_start: 0.8815 (OUTLIER) cc_final: 0.8539 (ttt180) REVERT: D 72 MET cc_start: 0.8219 (OUTLIER) cc_final: 0.7942 (mmt) REVERT: D 126 ASP cc_start: 0.8291 (p0) cc_final: 0.7981 (p0) REVERT: E 94 GLU cc_start: 0.7587 (tm-30) cc_final: 0.7328 (tm-30) REVERT: F 51 ARG cc_start: 0.6992 (OUTLIER) cc_final: 0.6379 (ptt-90) REVERT: F 72 MET cc_start: 0.8141 (OUTLIER) cc_final: 0.7690 (mtt) REVERT: F 209 GLN cc_start: 0.8320 (mt0) cc_final: 0.8024 (mt0) REVERT: G 217 MET cc_start: 0.8411 (mtm) cc_final: 0.8124 (mtt) REVERT: H 55 TYR cc_start: 0.7598 (t80) cc_final: 0.7275 (t80) REVERT: H 70 ASP cc_start: 0.7732 (OUTLIER) cc_final: 0.7370 (m-30) REVERT: I 70 ASP cc_start: 0.7732 (OUTLIER) cc_final: 0.7429 (m-30) REVERT: I 126 ASP cc_start: 0.8300 (p0) cc_final: 0.7553 (p0) REVERT: J 179 LYS cc_start: 0.9105 (mttm) cc_final: 0.8866 (mttt) REVERT: K 150 ILE cc_start: 0.8900 (OUTLIER) cc_final: 0.8570 (tt) REVERT: L 78 ASP cc_start: 0.8113 (m-30) cc_final: 0.7889 (m-30) REVERT: M 70 ASP cc_start: 0.7529 (OUTLIER) cc_final: 0.7173 (m-30) REVERT: M 102 LYS cc_start: 0.8998 (OUTLIER) cc_final: 0.8702 (ttpt) REVERT: M 126 ASP cc_start: 0.7680 (p0) cc_final: 0.7421 (p0) REVERT: O 179 LYS cc_start: 0.8955 (OUTLIER) cc_final: 0.8431 (mtpt) REVERT: P 72 MET cc_start: 0.8251 (OUTLIER) cc_final: 0.8000 (mmt) REVERT: R 99 ARG cc_start: 0.8976 (mmt180) cc_final: 0.8645 (mtp180) REVERT: R 126 ASP cc_start: 0.8005 (p0) cc_final: 0.7690 (p0) REVERT: R 179 LYS cc_start: 0.8931 (mttm) cc_final: 0.8552 (mmtt) REVERT: S 70 ASP cc_start: 0.7643 (OUTLIER) cc_final: 0.6910 (m-30) REVERT: S 127 ASP cc_start: 0.8043 (t0) cc_final: 0.7804 (t0) REVERT: U 72 MET cc_start: 0.7861 (OUTLIER) cc_final: 0.7300 (mtt) REVERT: U 172 ASP cc_start: 0.8178 (m-30) cc_final: 0.7891 (m-30) REVERT: V 70 ASP cc_start: 0.7761 (OUTLIER) cc_final: 0.7082 (m-30) REVERT: W 70 ASP cc_start: 0.7708 (OUTLIER) cc_final: 0.7253 (m-30) REVERT: W 116 ARG cc_start: 0.8867 (OUTLIER) cc_final: 0.8546 (mtm180) REVERT: W 126 ASP cc_start: 0.8103 (p0) cc_final: 0.7595 (p0) REVERT: Y 78 ASP cc_start: 0.7946 (m-30) cc_final: 0.7702 (m-30) REVERT: 0 72 MET cc_start: 0.8257 (OUTLIER) cc_final: 0.8002 (mmt) REVERT: 2 99 ARG cc_start: 0.8976 (mmt180) cc_final: 0.8644 (mtp180) REVERT: 2 126 ASP cc_start: 0.8008 (p0) cc_final: 0.7695 (p0) REVERT: 2 179 LYS cc_start: 0.8932 (mttm) cc_final: 0.8554 (mmtt) REVERT: 3 70 ASP cc_start: 0.7645 (OUTLIER) cc_final: 0.6915 (m-30) REVERT: 3 126 ASP cc_start: 0.8165 (p0) cc_final: 0.7883 (p0) REVERT: 3 127 ASP cc_start: 0.8106 (t0) cc_final: 0.7862 (t0) REVERT: 4 78 ASP cc_start: 0.8147 (m-30) cc_final: 0.7920 (m-30) REVERT: 4 126 ASP cc_start: 0.7854 (p0) cc_final: 0.7415 (p0) REVERT: 4 172 ASP cc_start: 0.8105 (m-30) cc_final: 0.7779 (m-30) REVERT: 4 187 LEU cc_start: 0.8607 (OUTLIER) cc_final: 0.7935 (tt) REVERT: 5 78 ASP cc_start: 0.7858 (m-30) cc_final: 0.7611 (m-30) REVERT: 5 222 ARG cc_start: 0.8815 (OUTLIER) cc_final: 0.8540 (ttt180) REVERT: 6 72 MET cc_start: 0.8222 (OUTLIER) cc_final: 0.7946 (mmt) REVERT: 6 126 ASP cc_start: 0.8294 (p0) cc_final: 0.7966 (p0) REVERT: 7 94 GLU cc_start: 0.7586 (tm-30) cc_final: 0.7319 (tm-30) REVERT: 8 126 ASP cc_start: 0.8331 (p0) cc_final: 0.8122 (p0) REVERT: 9 70 ASP cc_start: 0.7705 (OUTLIER) cc_final: 0.7252 (m-30) REVERT: 9 116 ARG cc_start: 0.8865 (OUTLIER) cc_final: 0.8541 (mtm180) REVERT: 9 126 ASP cc_start: 0.8107 (p0) cc_final: 0.7599 (p0) REVERT: c 72 MET cc_start: 0.7859 (OUTLIER) cc_final: 0.7298 (mtt) REVERT: c 172 ASP cc_start: 0.8179 (m-30) cc_final: 0.7896 (m-30) REVERT: d 70 ASP cc_start: 0.7767 (OUTLIER) cc_final: 0.7083 (m-30) REVERT: e 179 LYS cc_start: 0.8681 (mttm) cc_final: 0.8392 (mttm) REVERT: e 203 GLU cc_start: 0.8676 (tt0) cc_final: 0.8215 (tt0) REVERT: f 55 TYR cc_start: 0.7752 (t80) cc_final: 0.7508 (t80) REVERT: f 172 ASP cc_start: 0.7959 (m-30) cc_final: 0.7735 (m-30) REVERT: g 72 MET cc_start: 0.8162 (OUTLIER) cc_final: 0.7891 (mtt) REVERT: h 71 MET cc_start: 0.7743 (pmm) cc_final: 0.7411 (ptp) REVERT: h 102 LYS cc_start: 0.9079 (OUTLIER) cc_final: 0.8667 (ttpt) REVERT: i 72 MET cc_start: 0.8186 (mtt) cc_final: 0.7839 (mtt) REVERT: i 78 ASP cc_start: 0.7965 (m-30) cc_final: 0.7731 (m-30) REVERT: i 217 MET cc_start: 0.8518 (mtm) cc_final: 0.8252 (mtt) REVERT: j 55 TYR cc_start: 0.7596 (t80) cc_final: 0.7269 (t80) REVERT: j 70 ASP cc_start: 0.7730 (OUTLIER) cc_final: 0.7370 (m-30) REVERT: k 70 ASP cc_start: 0.7721 (OUTLIER) cc_final: 0.7425 (m-30) REVERT: k 126 ASP cc_start: 0.8301 (p0) cc_final: 0.7579 (p0) REVERT: l 179 LYS cc_start: 0.9110 (mttm) cc_final: 0.8870 (mttt) REVERT: m 51 ARG cc_start: 0.6991 (OUTLIER) cc_final: 0.6380 (ptt-90) REVERT: m 72 MET cc_start: 0.8140 (OUTLIER) cc_final: 0.7690 (mtt) REVERT: m 209 GLN cc_start: 0.8325 (mt0) cc_final: 0.8030 (mt0) REVERT: n 217 MET cc_start: 0.8408 (mtm) cc_final: 0.8121 (mtt) REVERT: p 179 LYS cc_start: 0.8954 (OUTLIER) cc_final: 0.8427 (mtpt) REVERT: q 150 ILE cc_start: 0.8900 (OUTLIER) cc_final: 0.8573 (tt) REVERT: r 78 ASP cc_start: 0.8119 (m-30) cc_final: 0.7880 (m-30) REVERT: s 72 MET cc_start: 0.8202 (OUTLIER) cc_final: 0.7928 (mtt) REVERT: s 102 LYS cc_start: 0.8996 (OUTLIER) cc_final: 0.8696 (ttpt) REVERT: t 72 MET cc_start: 0.8184 (mtt) cc_final: 0.7834 (mtt) REVERT: t 78 ASP cc_start: 0.7967 (m-30) cc_final: 0.7721 (m-30) REVERT: t 217 MET cc_start: 0.8521 (mtm) cc_final: 0.8253 (mtt) REVERT: u 179 LYS cc_start: 0.8673 (mttm) cc_final: 0.8388 (mttm) REVERT: u 203 GLU cc_start: 0.8680 (tt0) cc_final: 0.8217 (tt0) REVERT: v 55 TYR cc_start: 0.7753 (t80) cc_final: 0.7512 (t80) REVERT: v 172 ASP cc_start: 0.7955 (m-30) cc_final: 0.7732 (m-30) REVERT: w 72 MET cc_start: 0.8163 (OUTLIER) cc_final: 0.7891 (mtt) REVERT: x 71 MET cc_start: 0.7745 (pmm) cc_final: 0.7416 (ptp) REVERT: x 102 LYS cc_start: 0.9082 (OUTLIER) cc_final: 0.8670 (ttpt) outliers start: 463 outliers final: 248 residues processed: 2542 average time/residue: 1.5969 time to fit residues: 5595.1708 Evaluate side-chains 2562 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 286 poor density : 2276 time to evaluate : 8.325 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 70 ASP Chi-restraints excluded: chain A residue 183 LEU Chi-restraints excluded: chain A residue 196 VAL Chi-restraints excluded: chain B residue 86 THR Chi-restraints excluded: chain B residue 118 VAL Chi-restraints excluded: chain B residue 150 ILE Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 183 LEU Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 196 VAL Chi-restraints excluded: chain B residue 200 THR Chi-restraints excluded: chain C residue 72 MET Chi-restraints excluded: chain C residue 222 ARG Chi-restraints excluded: chain D residue 72 MET Chi-restraints excluded: chain D residue 149 THR Chi-restraints excluded: chain D residue 158 SER Chi-restraints excluded: chain D residue 196 VAL Chi-restraints excluded: chain D residue 200 THR Chi-restraints excluded: chain E residue 71 MET Chi-restraints excluded: chain E residue 72 MET Chi-restraints excluded: chain E residue 86 THR Chi-restraints excluded: chain E residue 150 ILE Chi-restraints excluded: chain E residue 167 LEU Chi-restraints excluded: chain E residue 187 LEU Chi-restraints excluded: chain E residue 193 VAL Chi-restraints excluded: chain E residue 217 MET Chi-restraints excluded: chain F residue 51 ARG Chi-restraints excluded: chain F residue 72 MET Chi-restraints excluded: chain F residue 86 THR Chi-restraints excluded: chain F residue 150 ILE Chi-restraints excluded: chain F residue 196 VAL Chi-restraints excluded: chain F residue 208 ASP Chi-restraints excluded: chain G residue 196 VAL Chi-restraints excluded: chain H residue 70 ASP Chi-restraints excluded: chain H residue 150 ILE Chi-restraints excluded: chain H residue 196 VAL Chi-restraints excluded: chain H residue 217 MET Chi-restraints excluded: chain I residue 70 ASP Chi-restraints excluded: chain I residue 71 MET Chi-restraints excluded: chain I residue 86 THR Chi-restraints excluded: chain I residue 196 VAL Chi-restraints excluded: chain J residue 150 ILE Chi-restraints excluded: chain J residue 167 LEU Chi-restraints excluded: chain J residue 187 LEU Chi-restraints excluded: chain J residue 196 VAL Chi-restraints excluded: chain J residue 200 THR Chi-restraints excluded: chain K residue 71 MET Chi-restraints excluded: chain K residue 118 VAL Chi-restraints excluded: chain K residue 150 ILE Chi-restraints excluded: chain K residue 187 LEU Chi-restraints excluded: chain K residue 196 VAL Chi-restraints excluded: chain L residue 71 MET Chi-restraints excluded: chain L residue 72 MET Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 183 LEU Chi-restraints excluded: chain L residue 196 VAL Chi-restraints excluded: chain M residue 70 ASP Chi-restraints excluded: chain M residue 86 THR Chi-restraints excluded: chain M residue 102 LYS Chi-restraints excluded: chain M residue 187 LEU Chi-restraints excluded: chain N residue 70 ASP Chi-restraints excluded: chain N residue 72 MET Chi-restraints excluded: chain N residue 150 ILE Chi-restraints excluded: chain N residue 196 VAL Chi-restraints excluded: chain O residue 86 THR Chi-restraints excluded: chain O residue 150 ILE Chi-restraints excluded: chain O residue 179 LYS Chi-restraints excluded: chain O residue 196 VAL Chi-restraints excluded: chain O residue 210 ASP Chi-restraints excluded: chain P residue 70 ASP Chi-restraints excluded: chain P residue 72 MET Chi-restraints excluded: chain P residue 86 THR Chi-restraints excluded: chain P residue 121 THR Chi-restraints excluded: chain P residue 196 VAL Chi-restraints excluded: chain Q residue 72 MET Chi-restraints excluded: chain Q residue 86 THR Chi-restraints excluded: chain Q residue 109 SER Chi-restraints excluded: chain Q residue 149 THR Chi-restraints excluded: chain Q residue 187 LEU Chi-restraints excluded: chain Q residue 196 VAL Chi-restraints excluded: chain R residue 86 THR Chi-restraints excluded: chain R residue 118 VAL Chi-restraints excluded: chain S residue 70 ASP Chi-restraints excluded: chain S residue 71 MET Chi-restraints excluded: chain T residue 86 THR Chi-restraints excluded: chain T residue 102 LYS Chi-restraints excluded: chain T residue 167 LEU Chi-restraints excluded: chain T residue 196 VAL Chi-restraints excluded: chain U residue 70 ASP Chi-restraints excluded: chain U residue 72 MET Chi-restraints excluded: chain U residue 86 THR Chi-restraints excluded: chain U residue 150 ILE Chi-restraints excluded: chain U residue 196 VAL Chi-restraints excluded: chain U residue 206 LYS Chi-restraints excluded: chain V residue 70 ASP Chi-restraints excluded: chain V residue 76 ILE Chi-restraints excluded: chain V residue 86 THR Chi-restraints excluded: chain V residue 149 THR Chi-restraints excluded: chain V residue 150 ILE Chi-restraints excluded: chain V residue 196 VAL Chi-restraints excluded: chain W residue 70 ASP Chi-restraints excluded: chain W residue 72 MET Chi-restraints excluded: chain W residue 86 THR Chi-restraints excluded: chain W residue 116 ARG Chi-restraints excluded: chain W residue 149 THR Chi-restraints excluded: chain W residue 150 ILE Chi-restraints excluded: chain W residue 183 LEU Chi-restraints excluded: chain X residue 44 ILE Chi-restraints excluded: chain X residue 70 ASP Chi-restraints excluded: chain X residue 86 THR Chi-restraints excluded: chain X residue 102 LYS Chi-restraints excluded: chain X residue 150 ILE Chi-restraints excluded: chain X residue 183 LEU Chi-restraints excluded: chain Y residue 70 ASP Chi-restraints excluded: chain Y residue 86 THR Chi-restraints excluded: chain Y residue 118 VAL Chi-restraints excluded: chain Y residue 150 ILE Chi-restraints excluded: chain Y residue 166 VAL Chi-restraints excluded: chain Y residue 183 LEU Chi-restraints excluded: chain Y residue 208 ASP Chi-restraints excluded: chain Y residue 219 VAL Chi-restraints excluded: chain Z residue 86 THR Chi-restraints excluded: chain Z residue 102 LYS Chi-restraints excluded: chain Z residue 167 LEU Chi-restraints excluded: chain Z residue 196 VAL Chi-restraints excluded: chain 0 residue 70 ASP Chi-restraints excluded: chain 0 residue 72 MET Chi-restraints excluded: chain 0 residue 86 THR Chi-restraints excluded: chain 0 residue 121 THR Chi-restraints excluded: chain 0 residue 196 VAL Chi-restraints excluded: chain 1 residue 72 MET Chi-restraints excluded: chain 1 residue 86 THR Chi-restraints excluded: chain 1 residue 109 SER Chi-restraints excluded: chain 1 residue 149 THR Chi-restraints excluded: chain 1 residue 187 LEU Chi-restraints excluded: chain 1 residue 196 VAL Chi-restraints excluded: chain 2 residue 86 THR Chi-restraints excluded: chain 2 residue 118 VAL Chi-restraints excluded: chain 3 residue 70 ASP Chi-restraints excluded: chain 3 residue 71 MET Chi-restraints excluded: chain 4 residue 86 THR Chi-restraints excluded: chain 4 residue 118 VAL Chi-restraints excluded: chain 4 residue 150 ILE Chi-restraints excluded: chain 4 residue 167 LEU Chi-restraints excluded: chain 4 residue 183 LEU Chi-restraints excluded: chain 4 residue 187 LEU Chi-restraints excluded: chain 4 residue 196 VAL Chi-restraints excluded: chain 4 residue 200 THR Chi-restraints excluded: chain 5 residue 72 MET Chi-restraints excluded: chain 5 residue 222 ARG Chi-restraints excluded: chain 6 residue 72 MET Chi-restraints excluded: chain 6 residue 149 THR Chi-restraints excluded: chain 6 residue 158 SER Chi-restraints excluded: chain 6 residue 196 VAL Chi-restraints excluded: chain 6 residue 200 THR Chi-restraints excluded: chain 7 residue 71 MET Chi-restraints excluded: chain 7 residue 72 MET Chi-restraints excluded: chain 7 residue 86 THR Chi-restraints excluded: chain 7 residue 150 ILE Chi-restraints excluded: chain 7 residue 167 LEU Chi-restraints excluded: chain 7 residue 187 LEU Chi-restraints excluded: chain 7 residue 193 VAL Chi-restraints excluded: chain 7 residue 217 MET Chi-restraints excluded: chain 8 residue 70 ASP Chi-restraints excluded: chain 8 residue 183 LEU Chi-restraints excluded: chain 8 residue 196 VAL Chi-restraints excluded: chain 9 residue 70 ASP Chi-restraints excluded: chain 9 residue 72 MET Chi-restraints excluded: chain 9 residue 86 THR Chi-restraints excluded: chain 9 residue 116 ARG Chi-restraints excluded: chain 9 residue 149 THR Chi-restraints excluded: chain 9 residue 150 ILE Chi-restraints excluded: chain 9 residue 183 LEU Chi-restraints excluded: chain a residue 44 ILE Chi-restraints excluded: chain a residue 70 ASP Chi-restraints excluded: chain a residue 86 THR Chi-restraints excluded: chain a residue 102 LYS Chi-restraints excluded: chain a residue 150 ILE Chi-restraints excluded: chain a residue 183 LEU Chi-restraints excluded: chain b residue 70 ASP Chi-restraints excluded: chain b residue 86 THR Chi-restraints excluded: chain b residue 118 VAL Chi-restraints excluded: chain b residue 150 ILE Chi-restraints excluded: chain b residue 166 VAL Chi-restraints excluded: chain b residue 183 LEU Chi-restraints excluded: chain b residue 208 ASP Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain c residue 70 ASP Chi-restraints excluded: chain c residue 72 MET Chi-restraints excluded: chain c residue 86 THR Chi-restraints excluded: chain c residue 150 ILE Chi-restraints excluded: chain c residue 196 VAL Chi-restraints excluded: chain c residue 206 LYS Chi-restraints excluded: chain d residue 70 ASP Chi-restraints excluded: chain d residue 76 ILE Chi-restraints excluded: chain d residue 86 THR Chi-restraints excluded: chain d residue 149 THR Chi-restraints excluded: chain d residue 150 ILE Chi-restraints excluded: chain d residue 196 VAL Chi-restraints excluded: chain e residue 86 THR Chi-restraints excluded: chain e residue 121 THR Chi-restraints excluded: chain e residue 150 ILE Chi-restraints excluded: chain e residue 208 ASP Chi-restraints excluded: chain f residue 70 ASP Chi-restraints excluded: chain f residue 94 GLU Chi-restraints excluded: chain f residue 118 VAL Chi-restraints excluded: chain f residue 183 LEU Chi-restraints excluded: chain f residue 196 VAL Chi-restraints excluded: chain g residue 72 MET Chi-restraints excluded: chain g residue 86 THR Chi-restraints excluded: chain g residue 196 VAL Chi-restraints excluded: chain g residue 200 THR Chi-restraints excluded: chain g residue 213 ILE Chi-restraints excluded: chain g residue 219 VAL Chi-restraints excluded: chain h residue 72 MET Chi-restraints excluded: chain h residue 86 THR Chi-restraints excluded: chain h residue 102 LYS Chi-restraints excluded: chain h residue 183 LEU Chi-restraints excluded: chain h residue 196 VAL Chi-restraints excluded: chain i residue 104 GLU Chi-restraints excluded: chain j residue 70 ASP Chi-restraints excluded: chain j residue 150 ILE Chi-restraints excluded: chain j residue 196 VAL Chi-restraints excluded: chain j residue 217 MET Chi-restraints excluded: chain k residue 70 ASP Chi-restraints excluded: chain k residue 71 MET Chi-restraints excluded: chain k residue 86 THR Chi-restraints excluded: chain k residue 183 LEU Chi-restraints excluded: chain k residue 196 VAL Chi-restraints excluded: chain l residue 150 ILE Chi-restraints excluded: chain l residue 167 LEU Chi-restraints excluded: chain l residue 187 LEU Chi-restraints excluded: chain l residue 196 VAL Chi-restraints excluded: chain l residue 200 THR Chi-restraints excluded: chain m residue 51 ARG Chi-restraints excluded: chain m residue 72 MET Chi-restraints excluded: chain m residue 86 THR Chi-restraints excluded: chain m residue 150 ILE Chi-restraints excluded: chain m residue 196 VAL Chi-restraints excluded: chain m residue 208 ASP Chi-restraints excluded: chain n residue 196 VAL Chi-restraints excluded: chain o residue 70 ASP Chi-restraints excluded: chain o residue 72 MET Chi-restraints excluded: chain o residue 104 GLU Chi-restraints excluded: chain o residue 150 ILE Chi-restraints excluded: chain o residue 196 VAL Chi-restraints excluded: chain p residue 86 THR Chi-restraints excluded: chain p residue 150 ILE Chi-restraints excluded: chain p residue 179 LYS Chi-restraints excluded: chain p residue 196 VAL Chi-restraints excluded: chain p residue 210 ASP Chi-restraints excluded: chain q residue 71 MET Chi-restraints excluded: chain q residue 118 VAL Chi-restraints excluded: chain q residue 150 ILE Chi-restraints excluded: chain q residue 187 LEU Chi-restraints excluded: chain q residue 196 VAL Chi-restraints excluded: chain r residue 71 MET Chi-restraints excluded: chain r residue 72 MET Chi-restraints excluded: chain r residue 86 THR Chi-restraints excluded: chain r residue 183 LEU Chi-restraints excluded: chain r residue 196 VAL Chi-restraints excluded: chain s residue 72 MET Chi-restraints excluded: chain s residue 86 THR Chi-restraints excluded: chain s residue 102 LYS Chi-restraints excluded: chain s residue 187 LEU Chi-restraints excluded: chain t residue 104 GLU Chi-restraints excluded: chain u residue 86 THR Chi-restraints excluded: chain u residue 121 THR Chi-restraints excluded: chain u residue 150 ILE Chi-restraints excluded: chain u residue 208 ASP Chi-restraints excluded: chain v residue 70 ASP Chi-restraints excluded: chain v residue 94 GLU Chi-restraints excluded: chain v residue 118 VAL Chi-restraints excluded: chain v residue 183 LEU Chi-restraints excluded: chain v residue 196 VAL Chi-restraints excluded: chain w residue 72 MET Chi-restraints excluded: chain w residue 86 THR Chi-restraints excluded: chain w residue 196 VAL Chi-restraints excluded: chain w residue 200 THR Chi-restraints excluded: chain w residue 213 ILE Chi-restraints excluded: chain w residue 219 VAL Chi-restraints excluded: chain x residue 72 MET Chi-restraints excluded: chain x residue 86 THR Chi-restraints excluded: chain x residue 102 LYS Chi-restraints excluded: chain x residue 183 LEU Chi-restraints excluded: chain x residue 196 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1140 random chunks: chunk 370 optimal weight: 7.9990 chunk 992 optimal weight: 0.0670 chunk 217 optimal weight: 0.7980 chunk 646 optimal weight: 2.9990 chunk 272 optimal weight: 1.9990 chunk 1102 optimal weight: 0.7980 chunk 915 optimal weight: 3.9990 chunk 510 optimal weight: 1.9990 chunk 91 optimal weight: 5.9990 chunk 364 optimal weight: 4.9990 chunk 579 optimal weight: 4.9990 overall best weight: 1.1322 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 152 GLN A 188 GLN A 220 GLN B 148 HIS D 188 GLN ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 188 GLN H 209 GLN I 152 GLN J 148 HIS K 177 ASN ** K 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 46 ASN L 177 ASN M 152 GLN M 209 GLN N 209 GLN P 46 ASN P 152 GLN Q 209 GLN R 148 HIS ** R 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 152 GLN S 188 GLN ** S 195 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 188 GLN V 188 GLN V 209 GLN W 188 GLN W 209 GLN W 220 GLN X 46 ASN X 148 HIS ** Y 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 46 ASN 2 148 HIS ** 2 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 152 GLN 3 188 GLN 4 148 HIS 6 188 GLN 6 209 GLN 7 148 HIS 7 181 ASN ** 7 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 152 GLN 8 188 GLN 8 220 GLN 9 188 GLN 9 209 GLN a 46 ASN a 148 HIS c 188 GLN d 188 GLN d 209 GLN e 46 ASN e 188 GLN f 209 GLN g 148 HIS g 209 GLN h 188 GLN j 209 GLN k 152 GLN m 188 GLN o 148 HIS o 209 GLN q 177 ASN ** q 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 46 ASN r 177 ASN s 152 GLN s 209 GLN ** t 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 46 ASN u 177 ASN u 188 GLN u 195 HIS ** v 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 148 HIS w 209 GLN x 188 GLN Total number of N/Q/H flips: 71 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8297 moved from start: 0.3557 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 96240 Z= 0.190 Angle : 0.560 8.885 131220 Z= 0.290 Chirality : 0.043 0.241 13980 Planarity : 0.005 0.041 17100 Dihedral : 6.180 53.911 12900 Min Nonbonded Distance : 2.175 Molprobity Statistics. All-atom Clashscore : 6.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.78 % Favored : 97.22 % Rotamer: Outliers : 3.55 % Allowed : 17.89 % Favored : 78.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -0.68 (0.08), residues: 11280 helix: None (None), residues: 0 sheet: -0.44 (0.07), residues: 5280 loop : -0.33 (0.08), residues: 6000 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP r 184 HIS 0.006 0.001 HIS M 157 PHE 0.011 0.001 PHE 0 202 TYR 0.019 0.001 TYR N 55 ARG 0.006 0.000 ARG 3 48 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22560 Ramachandran restraints generated. 11280 Oldfield, 0 Emsley, 11280 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22560 Ramachandran restraints generated. 11280 Oldfield, 0 Emsley, 11280 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2885 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 368 poor density : 2517 time to evaluate : 8.209 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 126 ASP cc_start: 0.8086 (p0) cc_final: 0.7809 (p0) REVERT: A 168 ASP cc_start: 0.7966 (t70) cc_final: 0.7648 (t0) REVERT: B 126 ASP cc_start: 0.7788 (p0) cc_final: 0.7474 (p0) REVERT: B 168 ASP cc_start: 0.7891 (t70) cc_final: 0.7671 (t0) REVERT: B 172 ASP cc_start: 0.8081 (m-30) cc_final: 0.7743 (m-30) REVERT: C 78 ASP cc_start: 0.7859 (m-30) cc_final: 0.7658 (m-30) REVERT: D 126 ASP cc_start: 0.8185 (p0) cc_final: 0.7907 (p0) REVERT: F 72 MET cc_start: 0.8044 (OUTLIER) cc_final: 0.7772 (mtt) REVERT: G 217 MET cc_start: 0.8332 (mtm) cc_final: 0.8019 (mtt) REVERT: H 55 TYR cc_start: 0.7360 (t80) cc_final: 0.7052 (t80) REVERT: H 70 ASP cc_start: 0.7619 (OUTLIER) cc_final: 0.7114 (m-30) REVERT: H 206 LYS cc_start: 0.7920 (OUTLIER) cc_final: 0.7705 (ptmm) REVERT: I 126 ASP cc_start: 0.8239 (p0) cc_final: 0.7974 (p0) REVERT: J 72 MET cc_start: 0.8084 (mtt) cc_final: 0.7852 (mtm) REVERT: J 94 GLU cc_start: 0.7502 (tm-30) cc_final: 0.7270 (tm-30) REVERT: L 78 ASP cc_start: 0.8093 (m-30) cc_final: 0.7890 (m-30) REVERT: M 70 ASP cc_start: 0.7608 (OUTLIER) cc_final: 0.7364 (m-30) REVERT: N 126 ASP cc_start: 0.8149 (p0) cc_final: 0.7886 (p0) REVERT: O 179 LYS cc_start: 0.8966 (OUTLIER) cc_final: 0.8733 (mtpp) REVERT: P 99 ARG cc_start: 0.9215 (mmt90) cc_final: 0.8986 (mmt180) REVERT: P 228 ASP cc_start: 0.8547 (t0) cc_final: 0.8344 (t0) REVERT: R 99 ARG cc_start: 0.8934 (mmt180) cc_final: 0.8613 (mtp180) REVERT: R 179 LYS cc_start: 0.8887 (mttm) cc_final: 0.8531 (mmtt) REVERT: R 206 LYS cc_start: 0.7956 (ptmm) cc_final: 0.7702 (ptmm) REVERT: R 207 TYR cc_start: 0.8139 (m-80) cc_final: 0.7808 (m-80) REVERT: U 172 ASP cc_start: 0.7951 (m-30) cc_final: 0.7731 (m-30) REVERT: V 132 LYS cc_start: 0.7898 (ttmm) cc_final: 0.7697 (tppt) REVERT: W 126 ASP cc_start: 0.8008 (p0) cc_final: 0.7492 (p0) REVERT: Y 126 ASP cc_start: 0.7772 (p0) cc_final: 0.7408 (p0) REVERT: 2 99 ARG cc_start: 0.8934 (mmt180) cc_final: 0.8612 (mtp180) REVERT: 2 179 LYS cc_start: 0.8887 (mttm) cc_final: 0.8532 (mmtt) REVERT: 2 206 LYS cc_start: 0.7955 (ptmm) cc_final: 0.7713 (ptmm) REVERT: 2 207 TYR cc_start: 0.8145 (m-80) cc_final: 0.7815 (m-80) REVERT: 3 126 ASP cc_start: 0.7919 (p0) cc_final: 0.7575 (p0) REVERT: 3 127 ASP cc_start: 0.7943 (t0) cc_final: 0.7705 (t0) REVERT: 4 126 ASP cc_start: 0.7792 (p0) cc_final: 0.7472 (p0) REVERT: 4 168 ASP cc_start: 0.7893 (t70) cc_final: 0.7674 (t0) REVERT: 4 172 ASP cc_start: 0.8087 (m-30) cc_final: 0.7747 (m-30) REVERT: 5 78 ASP cc_start: 0.7863 (m-30) cc_final: 0.7658 (m-30) REVERT: 6 126 ASP cc_start: 0.8191 (p0) cc_final: 0.7920 (p0) REVERT: 8 126 ASP cc_start: 0.8087 (p0) cc_final: 0.7803 (p0) REVERT: 8 168 ASP cc_start: 0.7964 (t70) cc_final: 0.7650 (t0) REVERT: 9 126 ASP cc_start: 0.8010 (p0) cc_final: 0.7492 (p0) REVERT: b 126 ASP cc_start: 0.7781 (p0) cc_final: 0.7449 (p0) REVERT: c 172 ASP cc_start: 0.7945 (m-30) cc_final: 0.7723 (m-30) REVERT: e 179 LYS cc_start: 0.8646 (mttm) cc_final: 0.8374 (mttm) REVERT: e 203 GLU cc_start: 0.8568 (tt0) cc_final: 0.8175 (tt0) REVERT: i 71 MET cc_start: 0.7548 (pmm) cc_final: 0.7202 (pmm) REVERT: i 78 ASP cc_start: 0.7922 (m-30) cc_final: 0.7716 (m-30) REVERT: i 132 LYS cc_start: 0.7806 (ttmm) cc_final: 0.7489 (tppt) REVERT: i 217 MET cc_start: 0.8458 (mtm) cc_final: 0.8191 (mtt) REVERT: j 55 TYR cc_start: 0.7353 (t80) cc_final: 0.7044 (t80) REVERT: j 70 ASP cc_start: 0.7611 (OUTLIER) cc_final: 0.7103 (m-30) REVERT: j 206 LYS cc_start: 0.7917 (OUTLIER) cc_final: 0.7705 (ptmm) REVERT: k 126 ASP cc_start: 0.8240 (p0) cc_final: 0.7974 (p0) REVERT: l 72 MET cc_start: 0.8085 (mtt) cc_final: 0.7854 (mtm) REVERT: l 94 GLU cc_start: 0.7503 (tm-30) cc_final: 0.7270 (tm-30) REVERT: m 72 MET cc_start: 0.8040 (OUTLIER) cc_final: 0.7772 (mtt) REVERT: n 217 MET cc_start: 0.8333 (mtm) cc_final: 0.8020 (mtt) REVERT: o 126 ASP cc_start: 0.8153 (p0) cc_final: 0.7883 (p0) REVERT: p 179 LYS cc_start: 0.8964 (OUTLIER) cc_final: 0.8731 (mtpp) REVERT: r 78 ASP cc_start: 0.8095 (m-30) cc_final: 0.7884 (m-30) REVERT: t 71 MET cc_start: 0.7552 (pmm) cc_final: 0.7203 (pmm) REVERT: t 78 ASP cc_start: 0.7930 (m-30) cc_final: 0.7717 (m-30) REVERT: t 132 LYS cc_start: 0.7828 (ttmm) cc_final: 0.7508 (tppt) REVERT: t 217 MET cc_start: 0.8463 (mtm) cc_final: 0.8194 (mtt) REVERT: u 179 LYS cc_start: 0.8636 (mttm) cc_final: 0.8367 (mttm) REVERT: u 203 GLU cc_start: 0.8571 (tt0) cc_final: 0.8176 (tt0) outliers start: 368 outliers final: 205 residues processed: 2597 average time/residue: 1.5711 time to fit residues: 5660.0752 Evaluate side-chains 2512 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 214 poor density : 2298 time to evaluate : 8.486 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 70 ASP Chi-restraints excluded: chain A residue 118 VAL Chi-restraints excluded: chain A residue 183 LEU Chi-restraints excluded: chain A residue 188 GLN Chi-restraints excluded: chain A residue 196 VAL Chi-restraints excluded: chain B residue 150 ILE Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 196 VAL Chi-restraints excluded: chain D residue 70 ASP Chi-restraints excluded: chain D residue 196 VAL Chi-restraints excluded: chain E residue 72 MET Chi-restraints excluded: chain E residue 86 THR Chi-restraints excluded: chain E residue 150 ILE Chi-restraints excluded: chain E residue 193 VAL Chi-restraints excluded: chain F residue 72 MET Chi-restraints excluded: chain F residue 86 THR Chi-restraints excluded: chain F residue 118 VAL Chi-restraints excluded: chain F residue 196 VAL Chi-restraints excluded: chain G residue 196 VAL Chi-restraints excluded: chain H residue 70 ASP Chi-restraints excluded: chain H residue 149 THR Chi-restraints excluded: chain H residue 150 ILE Chi-restraints excluded: chain H residue 196 VAL Chi-restraints excluded: chain H residue 206 LYS Chi-restraints excluded: chain I residue 71 MET Chi-restraints excluded: chain I residue 86 THR Chi-restraints excluded: chain I residue 196 VAL Chi-restraints excluded: chain J residue 70 ASP Chi-restraints excluded: chain J residue 150 ILE Chi-restraints excluded: chain J residue 167 LEU Chi-restraints excluded: chain J residue 196 VAL Chi-restraints excluded: chain K residue 118 VAL Chi-restraints excluded: chain K residue 196 VAL Chi-restraints excluded: chain L residue 71 MET Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 183 LEU Chi-restraints excluded: chain L residue 217 MET Chi-restraints excluded: chain M residue 70 ASP Chi-restraints excluded: chain M residue 86 THR Chi-restraints excluded: chain M residue 109 SER Chi-restraints excluded: chain M residue 187 LEU Chi-restraints excluded: chain N residue 104 GLU Chi-restraints excluded: chain N residue 150 ILE Chi-restraints excluded: chain N residue 187 LEU Chi-restraints excluded: chain N residue 196 VAL Chi-restraints excluded: chain O residue 86 THR Chi-restraints excluded: chain O residue 150 ILE Chi-restraints excluded: chain O residue 179 LYS Chi-restraints excluded: chain O residue 196 VAL Chi-restraints excluded: chain P residue 71 MET Chi-restraints excluded: chain P residue 86 THR Chi-restraints excluded: chain P residue 196 VAL Chi-restraints excluded: chain Q residue 109 SER Chi-restraints excluded: chain Q residue 149 THR Chi-restraints excluded: chain Q residue 183 LEU Chi-restraints excluded: chain Q residue 187 LEU Chi-restraints excluded: chain Q residue 193 VAL Chi-restraints excluded: chain Q residue 196 VAL Chi-restraints excluded: chain R residue 118 VAL Chi-restraints excluded: chain S residue 71 MET Chi-restraints excluded: chain S residue 118 VAL Chi-restraints excluded: chain S residue 219 VAL Chi-restraints excluded: chain T residue 70 ASP Chi-restraints excluded: chain T residue 72 MET Chi-restraints excluded: chain T residue 167 LEU Chi-restraints excluded: chain T residue 196 VAL Chi-restraints excluded: chain U residue 70 ASP Chi-restraints excluded: chain U residue 86 THR Chi-restraints excluded: chain U residue 150 ILE Chi-restraints excluded: chain U residue 196 VAL Chi-restraints excluded: chain V residue 76 ILE Chi-restraints excluded: chain V residue 86 THR Chi-restraints excluded: chain V residue 150 ILE Chi-restraints excluded: chain V residue 196 VAL Chi-restraints excluded: chain V residue 219 VAL Chi-restraints excluded: chain W residue 86 THR Chi-restraints excluded: chain W residue 150 ILE Chi-restraints excluded: chain W residue 219 VAL Chi-restraints excluded: chain X residue 44 ILE Chi-restraints excluded: chain X residue 70 ASP Chi-restraints excluded: chain X residue 86 THR Chi-restraints excluded: chain X residue 118 VAL Chi-restraints excluded: chain X residue 150 ILE Chi-restraints excluded: chain X residue 183 LEU Chi-restraints excluded: chain Y residue 118 VAL Chi-restraints excluded: chain Y residue 150 ILE Chi-restraints excluded: chain Y residue 183 LEU Chi-restraints excluded: chain Y residue 196 VAL Chi-restraints excluded: chain Y residue 210 ASP Chi-restraints excluded: chain Y residue 219 VAL Chi-restraints excluded: chain Z residue 70 ASP Chi-restraints excluded: chain Z residue 72 MET Chi-restraints excluded: chain Z residue 167 LEU Chi-restraints excluded: chain Z residue 196 VAL Chi-restraints excluded: chain 0 residue 71 MET Chi-restraints excluded: chain 0 residue 86 THR Chi-restraints excluded: chain 0 residue 196 VAL Chi-restraints excluded: chain 1 residue 109 SER Chi-restraints excluded: chain 1 residue 149 THR Chi-restraints excluded: chain 1 residue 183 LEU Chi-restraints excluded: chain 1 residue 187 LEU Chi-restraints excluded: chain 1 residue 193 VAL Chi-restraints excluded: chain 1 residue 196 VAL Chi-restraints excluded: chain 2 residue 118 VAL Chi-restraints excluded: chain 3 residue 71 MET Chi-restraints excluded: chain 3 residue 118 VAL Chi-restraints excluded: chain 3 residue 219 VAL Chi-restraints excluded: chain 4 residue 150 ILE Chi-restraints excluded: chain 4 residue 167 LEU Chi-restraints excluded: chain 4 residue 196 VAL Chi-restraints excluded: chain 6 residue 70 ASP Chi-restraints excluded: chain 6 residue 196 VAL Chi-restraints excluded: chain 7 residue 72 MET Chi-restraints excluded: chain 7 residue 86 THR Chi-restraints excluded: chain 7 residue 150 ILE Chi-restraints excluded: chain 7 residue 167 LEU Chi-restraints excluded: chain 7 residue 193 VAL Chi-restraints excluded: chain 8 residue 70 ASP Chi-restraints excluded: chain 8 residue 118 VAL Chi-restraints excluded: chain 8 residue 183 LEU Chi-restraints excluded: chain 8 residue 188 GLN Chi-restraints excluded: chain 8 residue 196 VAL Chi-restraints excluded: chain 9 residue 86 THR Chi-restraints excluded: chain 9 residue 150 ILE Chi-restraints excluded: chain 9 residue 219 VAL Chi-restraints excluded: chain a residue 44 ILE Chi-restraints excluded: chain a residue 70 ASP Chi-restraints excluded: chain a residue 86 THR Chi-restraints excluded: chain a residue 118 VAL Chi-restraints excluded: chain a residue 150 ILE Chi-restraints excluded: chain a residue 183 LEU Chi-restraints excluded: chain b residue 118 VAL Chi-restraints excluded: chain b residue 150 ILE Chi-restraints excluded: chain b residue 183 LEU Chi-restraints excluded: chain b residue 196 VAL Chi-restraints excluded: chain b residue 210 ASP Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain c residue 70 ASP Chi-restraints excluded: chain c residue 86 THR Chi-restraints excluded: chain c residue 150 ILE Chi-restraints excluded: chain c residue 196 VAL Chi-restraints excluded: chain d residue 76 ILE Chi-restraints excluded: chain d residue 86 THR Chi-restraints excluded: chain d residue 150 ILE Chi-restraints excluded: chain d residue 196 VAL Chi-restraints excluded: chain d residue 219 VAL Chi-restraints excluded: chain e residue 86 THR Chi-restraints excluded: chain e residue 150 ILE Chi-restraints excluded: chain e residue 177 ASN Chi-restraints excluded: chain f residue 70 ASP Chi-restraints excluded: chain f residue 118 VAL Chi-restraints excluded: chain f residue 183 LEU Chi-restraints excluded: chain f residue 187 LEU Chi-restraints excluded: chain f residue 196 VAL Chi-restraints excluded: chain g residue 86 THR Chi-restraints excluded: chain g residue 196 VAL Chi-restraints excluded: chain g residue 213 ILE Chi-restraints excluded: chain h residue 86 THR Chi-restraints excluded: chain h residue 183 LEU Chi-restraints excluded: chain h residue 196 VAL Chi-restraints excluded: chain i residue 70 ASP Chi-restraints excluded: chain i residue 104 GLU Chi-restraints excluded: chain j residue 70 ASP Chi-restraints excluded: chain j residue 149 THR Chi-restraints excluded: chain j residue 150 ILE Chi-restraints excluded: chain j residue 177 ASN Chi-restraints excluded: chain j residue 196 VAL Chi-restraints excluded: chain j residue 206 LYS Chi-restraints excluded: chain j residue 217 MET Chi-restraints excluded: chain k residue 71 MET Chi-restraints excluded: chain k residue 86 THR Chi-restraints excluded: chain k residue 196 VAL Chi-restraints excluded: chain l residue 70 ASP Chi-restraints excluded: chain l residue 150 ILE Chi-restraints excluded: chain l residue 167 LEU Chi-restraints excluded: chain l residue 196 VAL Chi-restraints excluded: chain m residue 72 MET Chi-restraints excluded: chain m residue 86 THR Chi-restraints excluded: chain m residue 118 VAL Chi-restraints excluded: chain m residue 196 VAL Chi-restraints excluded: chain n residue 196 VAL Chi-restraints excluded: chain o residue 104 GLU Chi-restraints excluded: chain o residue 150 ILE Chi-restraints excluded: chain o residue 187 LEU Chi-restraints excluded: chain o residue 196 VAL Chi-restraints excluded: chain p residue 86 THR Chi-restraints excluded: chain p residue 150 ILE Chi-restraints excluded: chain p residue 179 LYS Chi-restraints excluded: chain p residue 196 VAL Chi-restraints excluded: chain q residue 118 VAL Chi-restraints excluded: chain q residue 196 VAL Chi-restraints excluded: chain r residue 71 MET Chi-restraints excluded: chain r residue 86 THR Chi-restraints excluded: chain r residue 183 LEU Chi-restraints excluded: chain r residue 196 VAL Chi-restraints excluded: chain r residue 217 MET Chi-restraints excluded: chain s residue 86 THR Chi-restraints excluded: chain s residue 109 SER Chi-restraints excluded: chain s residue 187 LEU Chi-restraints excluded: chain t residue 70 ASP Chi-restraints excluded: chain t residue 104 GLU Chi-restraints excluded: chain u residue 86 THR Chi-restraints excluded: chain u residue 150 ILE Chi-restraints excluded: chain v residue 70 ASP Chi-restraints excluded: chain v residue 118 VAL Chi-restraints excluded: chain v residue 183 LEU Chi-restraints excluded: chain v residue 187 LEU Chi-restraints excluded: chain v residue 196 VAL Chi-restraints excluded: chain w residue 86 THR Chi-restraints excluded: chain w residue 196 VAL Chi-restraints excluded: chain w residue 213 ILE Chi-restraints excluded: chain x residue 86 THR Chi-restraints excluded: chain x residue 183 LEU Chi-restraints excluded: chain x residue 196 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1140 random chunks: chunk 1063 optimal weight: 2.9990 chunk 124 optimal weight: 7.9990 chunk 628 optimal weight: 3.9990 chunk 805 optimal weight: 9.9990 chunk 624 optimal weight: 10.0000 chunk 928 optimal weight: 8.9990 chunk 615 optimal weight: 9.9990 chunk 1098 optimal weight: 9.9990 chunk 687 optimal weight: 0.9990 chunk 669 optimal weight: 10.0000 chunk 507 optimal weight: 3.9990 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 152 GLN A 209 GLN B 46 ASN C 209 GLN ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 148 HIS ** E 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 148 HIS H 177 ASN I 152 GLN I 177 ASN I 209 GLN K 177 ASN ** K 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 177 ASN M 209 GLN ** N 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 220 GLN O 177 ASN P 46 ASN P 220 GLN Q 148 HIS ** Q 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 152 GLN S 209 GLN ** U 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 188 GLN ** U 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 177 ASN V 188 GLN W 188 GLN W 209 GLN W 220 GLN Y 46 ASN Y 220 GLN 0 46 ASN 0 152 GLN 0 220 GLN 1 148 HIS ** 2 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 152 GLN 3 209 GLN 4 46 ASN 5 209 GLN 6 188 GLN ** 7 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 152 GLN 8 209 GLN 9 188 GLN 9 209 GLN 9 220 GLN b 46 ASN b 220 GLN ** c 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 188 GLN ** c 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 177 ASN d 188 GLN e 46 ASN e 177 ASN e 188 GLN ** g 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 46 ASN h 188 GLN ** i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 152 GLN k 209 GLN ** m 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 148 HIS ** o 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 220 GLN p 177 ASN q 177 ASN s 177 ASN s 209 GLN u 46 ASN u 188 GLN ** w 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 46 ASN x 188 GLN Total number of N/Q/H flips: 64 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8360 moved from start: 0.3511 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.101 96240 Z= 0.474 Angle : 0.639 9.448 131220 Z= 0.330 Chirality : 0.046 0.274 13980 Planarity : 0.006 0.051 17100 Dihedral : 6.458 57.626 12900 Min Nonbonded Distance : 2.191 Molprobity Statistics. All-atom Clashscore : 8.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.62 % Favored : 97.38 % Rotamer: Outliers : 4.28 % Allowed : 17.79 % Favored : 77.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.21 % 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 (0.08), residues: 11280 helix: None (None), residues: 0 sheet: -0.43 (0.07), residues: 5340 loop : -0.39 (0.08), residues: 5940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP j 184 HIS 0.010 0.002 HIS S 157 PHE 0.016 0.002 PHE X 202 TYR 0.024 0.002 TYR o 160 ARG 0.009 0.001 ARG v 99 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22560 Ramachandran restraints generated. 11280 Oldfield, 0 Emsley, 11280 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22560 Ramachandran restraints generated. 11280 Oldfield, 0 Emsley, 11280 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2770 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 444 poor density : 2326 time to evaluate : 8.173 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 126 ASP cc_start: 0.8188 (p0) cc_final: 0.7915 (p0) REVERT: A 168 ASP cc_start: 0.7968 (t70) cc_final: 0.7641 (t0) REVERT: B 126 ASP cc_start: 0.7835 (p0) cc_final: 0.7469 (p0) REVERT: C 78 ASP cc_start: 0.7851 (m-30) cc_final: 0.7649 (m-30) REVERT: F 51 ARG cc_start: 0.6962 (OUTLIER) cc_final: 0.6364 (ptt-90) REVERT: F 72 MET cc_start: 0.8074 (OUTLIER) cc_final: 0.7802 (mtt) REVERT: F 209 GLN cc_start: 0.8307 (mt0) cc_final: 0.8040 (mt0) REVERT: G 217 MET cc_start: 0.8403 (mtm) cc_final: 0.8061 (mtt) REVERT: H 55 TYR cc_start: 0.7605 (t80) cc_final: 0.7377 (t80) REVERT: H 70 ASP cc_start: 0.7791 (OUTLIER) cc_final: 0.7505 (m-30) REVERT: I 126 ASP cc_start: 0.8419 (p0) cc_final: 0.8097 (p0) REVERT: J 70 ASP cc_start: 0.7529 (OUTLIER) cc_final: 0.6666 (m-30) REVERT: K 150 ILE cc_start: 0.8890 (OUTLIER) cc_final: 0.8558 (tt) REVERT: L 78 ASP cc_start: 0.8128 (m-30) cc_final: 0.7922 (m-30) REVERT: M 99 ARG cc_start: 0.9215 (mmm-85) cc_final: 0.9005 (mmm160) REVERT: O 179 LYS cc_start: 0.8973 (OUTLIER) cc_final: 0.8420 (mtpt) REVERT: P 72 MET cc_start: 0.8223 (OUTLIER) cc_final: 0.8017 (mmt) REVERT: Q 127 ASP cc_start: 0.8031 (t70) cc_final: 0.7793 (t0) REVERT: R 99 ARG cc_start: 0.9000 (mmt180) cc_final: 0.8681 (mtp180) REVERT: R 179 LYS cc_start: 0.8927 (mttm) cc_final: 0.8545 (mmtt) REVERT: R 206 LYS cc_start: 0.7966 (ptmm) cc_final: 0.7668 (ptmm) REVERT: R 207 TYR cc_start: 0.8274 (m-80) cc_final: 0.7825 (m-80) REVERT: T 222 ARG cc_start: 0.8824 (OUTLIER) cc_final: 0.7566 (ttp-170) REVERT: U 72 MET cc_start: 0.7778 (OUTLIER) cc_final: 0.7247 (mtt) REVERT: W 70 ASP cc_start: 0.7642 (OUTLIER) cc_final: 0.7162 (m-30) REVERT: W 126 ASP cc_start: 0.8076 (p0) cc_final: 0.7600 (p0) REVERT: Y 126 ASP cc_start: 0.7849 (p0) cc_final: 0.7544 (p0) REVERT: Z 222 ARG cc_start: 0.8827 (OUTLIER) cc_final: 0.7577 (ttp-170) REVERT: 0 72 MET cc_start: 0.8233 (OUTLIER) cc_final: 0.8021 (mmt) REVERT: 1 172 ASP cc_start: 0.8017 (m-30) cc_final: 0.7791 (m-30) REVERT: 2 99 ARG cc_start: 0.9001 (mmt180) cc_final: 0.8683 (mtp180) REVERT: 2 179 LYS cc_start: 0.8930 (mttm) cc_final: 0.8545 (mmtt) REVERT: 2 206 LYS cc_start: 0.7966 (ptmm) cc_final: 0.7672 (ptmm) REVERT: 2 207 TYR cc_start: 0.8275 (m-80) cc_final: 0.7829 (m-80) REVERT: 3 126 ASP cc_start: 0.8109 (p0) cc_final: 0.7891 (p0) REVERT: 4 126 ASP cc_start: 0.7836 (p0) cc_final: 0.7475 (p0) REVERT: 5 78 ASP cc_start: 0.7855 (m-30) cc_final: 0.7651 (m-30) REVERT: 8 126 ASP cc_start: 0.8186 (p0) cc_final: 0.7911 (p0) REVERT: 8 168 ASP cc_start: 0.7969 (t70) cc_final: 0.7644 (t0) REVERT: 9 70 ASP cc_start: 0.7655 (OUTLIER) cc_final: 0.7169 (m-30) REVERT: 9 126 ASP cc_start: 0.8080 (p0) cc_final: 0.7602 (p0) REVERT: b 126 ASP cc_start: 0.7822 (p0) cc_final: 0.7519 (p0) REVERT: c 72 MET cc_start: 0.7757 (OUTLIER) cc_final: 0.7220 (mtt) REVERT: e 179 LYS cc_start: 0.8696 (mttm) cc_final: 0.8394 (mttm) REVERT: e 203 GLU cc_start: 0.8678 (tt0) cc_final: 0.8274 (tt0) REVERT: g 72 MET cc_start: 0.8114 (OUTLIER) cc_final: 0.7869 (mtt) REVERT: h 70 ASP cc_start: 0.7708 (OUTLIER) cc_final: 0.7439 (m-30) REVERT: h 71 MET cc_start: 0.7670 (pmm) cc_final: 0.7401 (ptp) REVERT: h 102 LYS cc_start: 0.9039 (OUTLIER) cc_final: 0.8615 (ttpt) REVERT: h 209 GLN cc_start: 0.8507 (mt0) cc_final: 0.8239 (mt0) REVERT: i 71 MET cc_start: 0.7592 (pmm) cc_final: 0.7365 (pmm) REVERT: i 78 ASP cc_start: 0.7956 (m-30) cc_final: 0.7730 (m-30) REVERT: i 217 MET cc_start: 0.8503 (mtm) cc_final: 0.8215 (mtt) REVERT: j 55 TYR cc_start: 0.7601 (t80) cc_final: 0.7323 (t80) REVERT: j 70 ASP cc_start: 0.7782 (OUTLIER) cc_final: 0.7333 (m-30) REVERT: k 126 ASP cc_start: 0.8428 (p0) cc_final: 0.8104 (p0) REVERT: l 70 ASP cc_start: 0.7533 (OUTLIER) cc_final: 0.6681 (m-30) REVERT: m 51 ARG cc_start: 0.6965 (OUTLIER) cc_final: 0.6367 (ptt-90) REVERT: m 72 MET cc_start: 0.8071 (OUTLIER) cc_final: 0.7796 (mtt) REVERT: m 209 GLN cc_start: 0.8311 (mt0) cc_final: 0.8045 (mt0) REVERT: n 217 MET cc_start: 0.8400 (mtm) cc_final: 0.8059 (mtt) REVERT: p 179 LYS cc_start: 0.8978 (OUTLIER) cc_final: 0.8407 (mtpt) REVERT: q 150 ILE cc_start: 0.8891 (OUTLIER) cc_final: 0.8560 (tt) REVERT: r 78 ASP cc_start: 0.8131 (m-30) cc_final: 0.7913 (m-30) REVERT: s 70 ASP cc_start: 0.7627 (OUTLIER) cc_final: 0.7363 (m-30) REVERT: s 99 ARG cc_start: 0.9210 (mmm-85) cc_final: 0.9001 (mmm160) REVERT: t 71 MET cc_start: 0.7597 (pmm) cc_final: 0.7370 (pmm) REVERT: t 78 ASP cc_start: 0.7962 (m-30) cc_final: 0.7732 (m-30) REVERT: t 217 MET cc_start: 0.8508 (mtm) cc_final: 0.8235 (mtt) REVERT: u 179 LYS cc_start: 0.8690 (mttm) cc_final: 0.8391 (mttm) REVERT: u 203 GLU cc_start: 0.8680 (tt0) cc_final: 0.8276 (tt0) REVERT: w 72 MET cc_start: 0.8113 (OUTLIER) cc_final: 0.7866 (mtt) REVERT: x 70 ASP cc_start: 0.7708 (OUTLIER) cc_final: 0.7439 (m-30) REVERT: x 71 MET cc_start: 0.7673 (pmm) cc_final: 0.7402 (ptp) REVERT: x 102 LYS cc_start: 0.9042 (OUTLIER) cc_final: 0.8620 (ttpt) REVERT: x 209 GLN cc_start: 0.8502 (mt0) cc_final: 0.8237 (mt0) outliers start: 444 outliers final: 270 residues processed: 2444 average time/residue: 1.6392 time to fit residues: 5494.8489 Evaluate side-chains 2541 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 297 poor density : 2244 time to evaluate : 8.057 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 70 ASP Chi-restraints excluded: chain A residue 183 LEU Chi-restraints excluded: chain A residue 196 VAL Chi-restraints excluded: chain B residue 86 THR Chi-restraints excluded: chain B residue 118 VAL Chi-restraints excluded: chain B residue 150 ILE Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 183 LEU Chi-restraints excluded: chain B residue 196 VAL Chi-restraints excluded: chain C residue 71 MET Chi-restraints excluded: chain C residue 187 LEU Chi-restraints excluded: chain D residue 70 ASP Chi-restraints excluded: chain D residue 71 MET Chi-restraints excluded: chain D residue 149 THR Chi-restraints excluded: chain D residue 196 VAL Chi-restraints excluded: chain E residue 72 MET Chi-restraints excluded: chain E residue 86 THR Chi-restraints excluded: chain E residue 150 ILE Chi-restraints excluded: chain E residue 167 LEU Chi-restraints excluded: chain E residue 187 LEU Chi-restraints excluded: chain E residue 193 VAL Chi-restraints excluded: chain E residue 210 ASP Chi-restraints excluded: chain E residue 217 MET Chi-restraints excluded: chain F residue 51 ARG Chi-restraints excluded: chain F residue 72 MET Chi-restraints excluded: chain F residue 86 THR Chi-restraints excluded: chain F residue 118 VAL Chi-restraints excluded: chain F residue 150 ILE Chi-restraints excluded: chain F residue 196 VAL Chi-restraints excluded: chain F residue 208 ASP Chi-restraints excluded: chain G residue 196 VAL Chi-restraints excluded: chain G residue 219 VAL Chi-restraints excluded: chain H residue 70 ASP Chi-restraints excluded: chain H residue 149 THR Chi-restraints excluded: chain H residue 150 ILE Chi-restraints excluded: chain H residue 167 LEU Chi-restraints excluded: chain H residue 196 VAL Chi-restraints excluded: chain H residue 217 MET Chi-restraints excluded: chain I residue 71 MET Chi-restraints excluded: chain I residue 86 THR Chi-restraints excluded: chain I residue 196 VAL Chi-restraints excluded: chain I residue 208 ASP Chi-restraints excluded: chain J residue 70 ASP Chi-restraints excluded: chain J residue 78 ASP Chi-restraints excluded: chain J residue 150 ILE Chi-restraints excluded: chain J residue 167 LEU Chi-restraints excluded: chain J residue 196 VAL Chi-restraints excluded: chain J residue 200 THR Chi-restraints excluded: chain K residue 71 MET Chi-restraints excluded: chain K residue 118 VAL Chi-restraints excluded: chain K residue 150 ILE Chi-restraints excluded: chain K residue 187 LEU Chi-restraints excluded: chain K residue 196 VAL Chi-restraints excluded: chain K residue 208 ASP Chi-restraints excluded: chain K residue 219 VAL Chi-restraints excluded: chain L residue 71 MET Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 183 LEU Chi-restraints excluded: chain L residue 196 VAL Chi-restraints excluded: chain L residue 200 THR Chi-restraints excluded: chain L residue 217 MET Chi-restraints excluded: chain M residue 86 THR Chi-restraints excluded: chain M residue 109 SER Chi-restraints excluded: chain M residue 187 LEU Chi-restraints excluded: chain N residue 70 ASP Chi-restraints excluded: chain N residue 72 MET Chi-restraints excluded: chain N residue 104 GLU Chi-restraints excluded: chain N residue 150 ILE Chi-restraints excluded: chain N residue 193 VAL Chi-restraints excluded: chain N residue 196 VAL Chi-restraints excluded: chain O residue 86 THR Chi-restraints excluded: chain O residue 150 ILE Chi-restraints excluded: chain O residue 179 LYS Chi-restraints excluded: chain O residue 196 VAL Chi-restraints excluded: chain O residue 210 ASP Chi-restraints excluded: chain P residue 71 MET Chi-restraints excluded: chain P residue 72 MET Chi-restraints excluded: chain P residue 86 THR Chi-restraints excluded: chain P residue 121 THR Chi-restraints excluded: chain P residue 196 VAL Chi-restraints excluded: chain Q residue 86 THR Chi-restraints excluded: chain Q residue 109 SER Chi-restraints excluded: chain Q residue 149 THR Chi-restraints excluded: chain Q residue 187 LEU Chi-restraints excluded: chain Q residue 193 VAL Chi-restraints excluded: chain Q residue 196 VAL Chi-restraints excluded: chain R residue 72 MET Chi-restraints excluded: chain R residue 86 THR Chi-restraints excluded: chain R residue 118 VAL Chi-restraints excluded: chain S residue 71 MET Chi-restraints excluded: chain S residue 91 ILE Chi-restraints excluded: chain S residue 219 VAL Chi-restraints excluded: chain T residue 70 ASP Chi-restraints excluded: chain T residue 86 THR Chi-restraints excluded: chain T residue 167 LEU Chi-restraints excluded: chain T residue 196 VAL Chi-restraints excluded: chain T residue 222 ARG Chi-restraints excluded: chain U residue 70 ASP Chi-restraints excluded: chain U residue 72 MET Chi-restraints excluded: chain U residue 86 THR Chi-restraints excluded: chain U residue 150 ILE Chi-restraints excluded: chain U residue 196 VAL Chi-restraints excluded: chain V residue 76 ILE Chi-restraints excluded: chain V residue 86 THR Chi-restraints excluded: chain V residue 149 THR Chi-restraints excluded: chain V residue 150 ILE Chi-restraints excluded: chain V residue 196 VAL Chi-restraints excluded: chain V residue 219 VAL Chi-restraints excluded: chain W residue 70 ASP Chi-restraints excluded: chain W residue 72 MET Chi-restraints excluded: chain W residue 86 THR Chi-restraints excluded: chain W residue 150 ILE Chi-restraints excluded: chain W residue 208 ASP Chi-restraints excluded: chain W residue 219 VAL Chi-restraints excluded: chain X residue 44 ILE Chi-restraints excluded: chain X residue 86 THR Chi-restraints excluded: chain X residue 118 VAL Chi-restraints excluded: chain X residue 150 ILE Chi-restraints excluded: chain X residue 183 LEU Chi-restraints excluded: chain Y residue 70 ASP Chi-restraints excluded: chain Y residue 76 ILE Chi-restraints excluded: chain Y residue 86 THR Chi-restraints excluded: chain Y residue 118 VAL Chi-restraints excluded: chain Y residue 150 ILE Chi-restraints excluded: chain Y residue 196 VAL Chi-restraints excluded: chain Y residue 210 ASP Chi-restraints excluded: chain Y residue 219 VAL Chi-restraints excluded: chain Z residue 70 ASP Chi-restraints excluded: chain Z residue 86 THR Chi-restraints excluded: chain Z residue 167 LEU Chi-restraints excluded: chain Z residue 196 VAL Chi-restraints excluded: chain Z residue 222 ARG Chi-restraints excluded: chain 0 residue 71 MET Chi-restraints excluded: chain 0 residue 72 MET Chi-restraints excluded: chain 0 residue 86 THR Chi-restraints excluded: chain 0 residue 121 THR Chi-restraints excluded: chain 0 residue 196 VAL Chi-restraints excluded: chain 1 residue 86 THR Chi-restraints excluded: chain 1 residue 109 SER Chi-restraints excluded: chain 1 residue 149 THR Chi-restraints excluded: chain 1 residue 187 LEU Chi-restraints excluded: chain 1 residue 193 VAL Chi-restraints excluded: chain 1 residue 196 VAL Chi-restraints excluded: chain 2 residue 72 MET Chi-restraints excluded: chain 2 residue 86 THR Chi-restraints excluded: chain 2 residue 118 VAL Chi-restraints excluded: chain 3 residue 71 MET Chi-restraints excluded: chain 3 residue 91 ILE Chi-restraints excluded: chain 3 residue 219 VAL Chi-restraints excluded: chain 4 residue 86 THR Chi-restraints excluded: chain 4 residue 118 VAL Chi-restraints excluded: chain 4 residue 150 ILE Chi-restraints excluded: chain 4 residue 167 LEU Chi-restraints excluded: chain 4 residue 183 LEU Chi-restraints excluded: chain 4 residue 196 VAL Chi-restraints excluded: chain 5 residue 71 MET Chi-restraints excluded: chain 5 residue 187 LEU Chi-restraints excluded: chain 6 residue 70 ASP Chi-restraints excluded: chain 6 residue 71 MET Chi-restraints excluded: chain 6 residue 104 GLU Chi-restraints excluded: chain 6 residue 149 THR Chi-restraints excluded: chain 6 residue 196 VAL Chi-restraints excluded: chain 7 residue 72 MET Chi-restraints excluded: chain 7 residue 86 THR Chi-restraints excluded: chain 7 residue 150 ILE Chi-restraints excluded: chain 7 residue 167 LEU Chi-restraints excluded: chain 7 residue 187 LEU Chi-restraints excluded: chain 7 residue 193 VAL Chi-restraints excluded: chain 7 residue 210 ASP Chi-restraints excluded: chain 7 residue 217 MET Chi-restraints excluded: chain 8 residue 70 ASP Chi-restraints excluded: chain 8 residue 183 LEU Chi-restraints excluded: chain 8 residue 196 VAL Chi-restraints excluded: chain 9 residue 70 ASP Chi-restraints excluded: chain 9 residue 72 MET Chi-restraints excluded: chain 9 residue 86 THR Chi-restraints excluded: chain 9 residue 150 ILE Chi-restraints excluded: chain 9 residue 208 ASP Chi-restraints excluded: chain 9 residue 219 VAL Chi-restraints excluded: chain a residue 44 ILE Chi-restraints excluded: chain a residue 86 THR Chi-restraints excluded: chain a residue 118 VAL Chi-restraints excluded: chain a residue 150 ILE Chi-restraints excluded: chain a residue 183 LEU Chi-restraints excluded: chain b residue 76 ILE Chi-restraints excluded: chain b residue 86 THR Chi-restraints excluded: chain b residue 118 VAL Chi-restraints excluded: chain b residue 150 ILE Chi-restraints excluded: chain b residue 196 VAL Chi-restraints excluded: chain b residue 210 ASP Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain c residue 70 ASP Chi-restraints excluded: chain c residue 72 MET Chi-restraints excluded: chain c residue 86 THR Chi-restraints excluded: chain c residue 150 ILE Chi-restraints excluded: chain c residue 196 VAL Chi-restraints excluded: chain d residue 76 ILE Chi-restraints excluded: chain d residue 86 THR Chi-restraints excluded: chain d residue 149 THR Chi-restraints excluded: chain d residue 150 ILE Chi-restraints excluded: chain d residue 196 VAL Chi-restraints excluded: chain d residue 219 VAL Chi-restraints excluded: chain e residue 86 THR Chi-restraints excluded: chain e residue 121 THR Chi-restraints excluded: chain e residue 150 ILE Chi-restraints excluded: chain e residue 177 ASN Chi-restraints excluded: chain f residue 70 ASP Chi-restraints excluded: chain f residue 118 VAL Chi-restraints excluded: chain f residue 187 LEU Chi-restraints excluded: chain f residue 196 VAL Chi-restraints excluded: chain f residue 219 VAL Chi-restraints excluded: chain g residue 72 MET Chi-restraints excluded: chain g residue 86 THR Chi-restraints excluded: chain g residue 213 ILE Chi-restraints excluded: chain g residue 219 VAL Chi-restraints excluded: chain h residue 70 ASP Chi-restraints excluded: chain h residue 72 MET Chi-restraints excluded: chain h residue 86 THR Chi-restraints excluded: chain h residue 102 LYS Chi-restraints excluded: chain h residue 183 LEU Chi-restraints excluded: chain h residue 196 VAL Chi-restraints excluded: chain i residue 70 ASP Chi-restraints excluded: chain i residue 104 GLU Chi-restraints excluded: chain j residue 70 ASP Chi-restraints excluded: chain j residue 149 THR Chi-restraints excluded: chain j residue 150 ILE Chi-restraints excluded: chain j residue 167 LEU Chi-restraints excluded: chain j residue 196 VAL Chi-restraints excluded: chain j residue 217 MET Chi-restraints excluded: chain k residue 71 MET Chi-restraints excluded: chain k residue 86 THR Chi-restraints excluded: chain k residue 196 VAL Chi-restraints excluded: chain k residue 208 ASP Chi-restraints excluded: chain l residue 70 ASP Chi-restraints excluded: chain l residue 78 ASP Chi-restraints excluded: chain l residue 150 ILE Chi-restraints excluded: chain l residue 167 LEU Chi-restraints excluded: chain l residue 196 VAL Chi-restraints excluded: chain l residue 200 THR Chi-restraints excluded: chain m residue 51 ARG Chi-restraints excluded: chain m residue 72 MET Chi-restraints excluded: chain m residue 86 THR Chi-restraints excluded: chain m residue 118 VAL Chi-restraints excluded: chain m residue 150 ILE Chi-restraints excluded: chain m residue 196 VAL Chi-restraints excluded: chain m residue 208 ASP Chi-restraints excluded: chain n residue 196 VAL Chi-restraints excluded: chain n residue 219 VAL Chi-restraints excluded: chain o residue 70 ASP Chi-restraints excluded: chain o residue 72 MET Chi-restraints excluded: chain o residue 104 GLU Chi-restraints excluded: chain o residue 150 ILE Chi-restraints excluded: chain o residue 193 VAL Chi-restraints excluded: chain o residue 196 VAL Chi-restraints excluded: chain p residue 86 THR Chi-restraints excluded: chain p residue 150 ILE Chi-restraints excluded: chain p residue 179 LYS Chi-restraints excluded: chain p residue 196 VAL Chi-restraints excluded: chain p residue 210 ASP Chi-restraints excluded: chain q residue 71 MET Chi-restraints excluded: chain q residue 118 VAL Chi-restraints excluded: chain q residue 150 ILE Chi-restraints excluded: chain q residue 187 LEU Chi-restraints excluded: chain q residue 196 VAL Chi-restraints excluded: chain q residue 208 ASP Chi-restraints excluded: chain q residue 219 VAL Chi-restraints excluded: chain r residue 71 MET Chi-restraints excluded: chain r residue 86 THR Chi-restraints excluded: chain r residue 183 LEU Chi-restraints excluded: chain r residue 196 VAL Chi-restraints excluded: chain r residue 200 THR Chi-restraints excluded: chain r residue 217 MET Chi-restraints excluded: chain s residue 70 ASP Chi-restraints excluded: chain s residue 86 THR Chi-restraints excluded: chain s residue 109 SER Chi-restraints excluded: chain s residue 187 LEU Chi-restraints excluded: chain t residue 70 ASP Chi-restraints excluded: chain t residue 104 GLU Chi-restraints excluded: chain u residue 86 THR Chi-restraints excluded: chain u residue 121 THR Chi-restraints excluded: chain u residue 150 ILE Chi-restraints excluded: chain u residue 177 ASN Chi-restraints excluded: chain v residue 70 ASP Chi-restraints excluded: chain v residue 118 VAL Chi-restraints excluded: chain v residue 187 LEU Chi-restraints excluded: chain v residue 196 VAL Chi-restraints excluded: chain v residue 219 VAL Chi-restraints excluded: chain w residue 72 MET Chi-restraints excluded: chain w residue 86 THR Chi-restraints excluded: chain w residue 213 ILE Chi-restraints excluded: chain w residue 219 VAL Chi-restraints excluded: chain x residue 70 ASP Chi-restraints excluded: chain x residue 72 MET Chi-restraints excluded: chain x residue 86 THR Chi-restraints excluded: chain x residue 102 LYS Chi-restraints excluded: chain x residue 183 LEU Chi-restraints excluded: chain x residue 196 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1140 random chunks: chunk 679 optimal weight: 1.9990 chunk 438 optimal weight: 3.9990 chunk 656 optimal weight: 0.9980 chunk 330 optimal weight: 4.9990 chunk 215 optimal weight: 3.9990 chunk 212 optimal weight: 2.9990 chunk 698 optimal weight: 2.9990 chunk 748 optimal weight: 9.9990 chunk 543 optimal weight: 2.9990 chunk 102 optimal weight: 9.9990 chunk 863 optimal weight: 0.8980 overall best weight: 1.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 152 GLN B 46 ASN C 209 GLN ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 177 ASN E 209 GLN ** F 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 177 ASN I 152 GLN J 195 HIS K 177 ASN ** K 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 209 GLN L 177 ASN M 152 GLN M 177 ASN M 209 GLN N 209 GLN N 220 GLN P 46 ASN Q 209 GLN ** R 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 152 GLN ** S 195 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 188 GLN ** U 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 177 ASN V 188 GLN W 188 GLN W 209 GLN ** X 195 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 220 GLN 0 46 ASN 0 152 GLN ** 2 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 152 GLN 4 46 ASN 5 209 GLN ** 7 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 152 GLN 9 188 GLN 9 209 GLN b 220 GLN ** c 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 188 GLN ** c 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 177 ASN d 188 GLN e 46 ASN e 188 GLN e 195 HIS f 209 GLN g 209 GLN h 188 GLN k 152 GLN o 209 GLN o 220 GLN q 177 ASN ** q 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 209 GLN r 177 ASN s 177 ASN u 46 ASN u 188 GLN w 209 GLN x 188 GLN Total number of N/Q/H flips: 54 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8319 moved from start: 0.3660 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.074 96240 Z= 0.272 Angle : 0.585 8.942 131220 Z= 0.302 Chirality : 0.044 0.247 13980 Planarity : 0.005 0.045 17100 Dihedral : 6.252 56.957 12900 Min Nonbonded Distance : 2.234 Molprobity Statistics. All-atom Clashscore : 7.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.87 % Favored : 97.13 % Rotamer: Outliers : 3.64 % Allowed : 18.66 % Favored : 77.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -0.77 (0.08), residues: 11280 helix: None (None), residues: 0 sheet: -0.52 (0.07), residues: 5340 loop : -0.35 (0.08), residues: 5940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP o 184 HIS 0.006 0.001 HIS s 157 PHE 0.012 0.001 PHE M 93 TYR 0.021 0.001 TYR N 160 ARG 0.005 0.000 ARG S 48 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22560 Ramachandran restraints generated. 11280 Oldfield, 0 Emsley, 11280 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22560 Ramachandran restraints generated. 11280 Oldfield, 0 Emsley, 11280 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2804 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 378 poor density : 2426 time to evaluate : 8.129 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 126 ASP cc_start: 0.8151 (p0) cc_final: 0.7896 (p0) REVERT: A 168 ASP cc_start: 0.8033 (t70) cc_final: 0.7786 (t0) REVERT: B 126 ASP cc_start: 0.7785 (p0) cc_final: 0.7419 (p0) REVERT: B 168 ASP cc_start: 0.7870 (t0) cc_final: 0.7482 (t70) REVERT: B 172 ASP cc_start: 0.8067 (m-30) cc_final: 0.7755 (m-30) REVERT: G 94 GLU cc_start: 0.7684 (tp30) cc_final: 0.7365 (tp30) REVERT: G 217 MET cc_start: 0.8326 (mtm) cc_final: 0.8006 (mtt) REVERT: H 55 TYR cc_start: 0.7442 (t80) cc_final: 0.7086 (t80) REVERT: H 70 ASP cc_start: 0.7726 (OUTLIER) cc_final: 0.7379 (m-30) REVERT: I 70 ASP cc_start: 0.7475 (OUTLIER) cc_final: 0.7266 (m-30) REVERT: I 126 ASP cc_start: 0.8356 (p0) cc_final: 0.8029 (p0) REVERT: J 72 MET cc_start: 0.8109 (mtt) cc_final: 0.7878 (mtm) REVERT: K 72 MET cc_start: 0.8242 (tpp) cc_final: 0.7770 (ttm) REVERT: M 70 ASP cc_start: 0.7520 (OUTLIER) cc_final: 0.7263 (m-30) REVERT: O 179 LYS cc_start: 0.9027 (OUTLIER) cc_final: 0.8460 (mtpt) REVERT: P 99 ARG cc_start: 0.9226 (mmt90) cc_final: 0.9013 (mmt180) REVERT: P 228 ASP cc_start: 0.8483 (t70) cc_final: 0.8266 (t0) REVERT: Q 71 MET cc_start: 0.7904 (pmm) cc_final: 0.7630 (pmm) REVERT: R 99 ARG cc_start: 0.8958 (mmt180) cc_final: 0.8641 (mtp180) REVERT: R 179 LYS cc_start: 0.8911 (mttm) cc_final: 0.8536 (mmtt) REVERT: R 206 LYS cc_start: 0.8003 (ptmm) cc_final: 0.7779 (ptmm) REVERT: R 207 TYR cc_start: 0.8255 (m-80) cc_final: 0.7795 (m-80) REVERT: S 126 ASP cc_start: 0.8255 (p0) cc_final: 0.7846 (p0) REVERT: T 116 ARG cc_start: 0.8681 (OUTLIER) cc_final: 0.7445 (mtm180) REVERT: T 222 ARG cc_start: 0.8730 (OUTLIER) cc_final: 0.7490 (ttp-170) REVERT: W 126 ASP cc_start: 0.8045 (p0) cc_final: 0.7763 (p0) REVERT: W 183 LEU cc_start: 0.8738 (OUTLIER) cc_final: 0.8182 (mp) REVERT: Z 222 ARG cc_start: 0.8736 (OUTLIER) cc_final: 0.7504 (ttp-170) REVERT: 0 72 MET cc_start: 0.8178 (OUTLIER) cc_final: 0.7978 (mmt) REVERT: 0 228 ASP cc_start: 0.8477 (t70) cc_final: 0.8263 (t0) REVERT: 1 71 MET cc_start: 0.7907 (pmm) cc_final: 0.7631 (pmm) REVERT: 2 99 ARG cc_start: 0.8959 (mmt180) cc_final: 0.8641 (mtp180) REVERT: 2 179 LYS cc_start: 0.8911 (mttm) cc_final: 0.8536 (mmtt) REVERT: 2 206 LYS cc_start: 0.8003 (ptmm) cc_final: 0.7784 (ptmm) REVERT: 2 207 TYR cc_start: 0.8259 (m-80) cc_final: 0.7799 (m-80) REVERT: 4 126 ASP cc_start: 0.7789 (p0) cc_final: 0.7423 (p0) REVERT: 4 168 ASP cc_start: 0.7870 (t0) cc_final: 0.7483 (t70) REVERT: 4 172 ASP cc_start: 0.8071 (m-30) cc_final: 0.7759 (m-30) REVERT: 8 126 ASP cc_start: 0.8152 (p0) cc_final: 0.7893 (p0) REVERT: 8 168 ASP cc_start: 0.8034 (t70) cc_final: 0.7791 (t0) REVERT: 9 126 ASP cc_start: 0.8047 (p0) cc_final: 0.7761 (p0) REVERT: 9 183 LEU cc_start: 0.8737 (OUTLIER) cc_final: 0.8188 (mp) REVERT: d 70 ASP cc_start: 0.7702 (OUTLIER) cc_final: 0.6994 (m-30) REVERT: e 179 LYS cc_start: 0.8679 (mttm) cc_final: 0.8390 (mttm) REVERT: e 203 GLU cc_start: 0.8644 (tt0) cc_final: 0.8261 (tt0) REVERT: g 172 ASP cc_start: 0.8174 (m-30) cc_final: 0.7956 (m-30) REVERT: h 71 MET cc_start: 0.7592 (pmm) cc_final: 0.7388 (ptp) REVERT: i 71 MET cc_start: 0.7627 (pmm) cc_final: 0.7216 (pmm) REVERT: i 78 ASP cc_start: 0.7957 (m-30) cc_final: 0.7754 (m-30) REVERT: i 132 LYS cc_start: 0.7894 (ttmm) cc_final: 0.7497 (tppt) REVERT: i 217 MET cc_start: 0.8473 (mtm) cc_final: 0.8188 (mtt) REVERT: j 55 TYR cc_start: 0.7437 (t80) cc_final: 0.7068 (t80) REVERT: j 70 ASP cc_start: 0.7715 (OUTLIER) cc_final: 0.7372 (m-30) REVERT: k 70 ASP cc_start: 0.7472 (OUTLIER) cc_final: 0.7269 (m-30) REVERT: k 126 ASP cc_start: 0.8362 (p0) cc_final: 0.8033 (p0) REVERT: l 72 MET cc_start: 0.8110 (mtt) cc_final: 0.7880 (mtm) REVERT: n 217 MET cc_start: 0.8325 (mtm) cc_final: 0.8000 (mtt) REVERT: p 179 LYS cc_start: 0.9029 (OUTLIER) cc_final: 0.8457 (mtpt) REVERT: q 72 MET cc_start: 0.8242 (tpp) cc_final: 0.7767 (ttm) REVERT: s 70 ASP cc_start: 0.7546 (OUTLIER) cc_final: 0.7288 (m-30) REVERT: t 71 MET cc_start: 0.7625 (pmm) cc_final: 0.7239 (pmm) REVERT: t 78 ASP cc_start: 0.7969 (m-30) cc_final: 0.7754 (m-30) REVERT: t 132 LYS cc_start: 0.7900 (ttmm) cc_final: 0.7528 (tppt) REVERT: t 217 MET cc_start: 0.8489 (mtm) cc_final: 0.8224 (mtt) REVERT: u 179 LYS cc_start: 0.8693 (mttm) cc_final: 0.8390 (mttm) REVERT: u 203 GLU cc_start: 0.8649 (tt0) cc_final: 0.8266 (tt0) REVERT: w 172 ASP cc_start: 0.8177 (m-30) cc_final: 0.7957 (m-30) REVERT: x 168 ASP cc_start: 0.7923 (t0) cc_final: 0.7697 (t0) outliers start: 378 outliers final: 251 residues processed: 2524 average time/residue: 1.5738 time to fit residues: 5497.5664 Evaluate side-chains 2510 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 266 poor density : 2244 time to evaluate : 8.013 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 118 VAL Chi-restraints excluded: chain A residue 183 LEU Chi-restraints excluded: chain A residue 196 VAL Chi-restraints excluded: chain A residue 219 VAL Chi-restraints excluded: chain B residue 86 THR Chi-restraints excluded: chain B residue 118 VAL Chi-restraints excluded: chain B residue 150 ILE Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 183 LEU Chi-restraints excluded: chain B residue 196 VAL Chi-restraints excluded: chain C residue 71 MET Chi-restraints excluded: chain C residue 187 LEU Chi-restraints excluded: chain D residue 70 ASP Chi-restraints excluded: chain D residue 104 GLU Chi-restraints excluded: chain D residue 149 THR Chi-restraints excluded: chain D residue 196 VAL Chi-restraints excluded: chain E residue 72 MET Chi-restraints excluded: chain E residue 86 THR Chi-restraints excluded: chain E residue 150 ILE Chi-restraints excluded: chain E residue 167 LEU Chi-restraints excluded: chain E residue 193 VAL Chi-restraints excluded: chain F residue 86 THR Chi-restraints excluded: chain F residue 118 VAL Chi-restraints excluded: chain F residue 196 VAL Chi-restraints excluded: chain G residue 196 VAL Chi-restraints excluded: chain G residue 219 VAL Chi-restraints excluded: chain H residue 70 ASP Chi-restraints excluded: chain H residue 149 THR Chi-restraints excluded: chain H residue 150 ILE Chi-restraints excluded: chain H residue 167 LEU Chi-restraints excluded: chain H residue 196 VAL Chi-restraints excluded: chain H residue 217 MET Chi-restraints excluded: chain I residue 70 ASP Chi-restraints excluded: chain I residue 71 MET Chi-restraints excluded: chain I residue 86 THR Chi-restraints excluded: chain I residue 196 VAL Chi-restraints excluded: chain J residue 78 ASP Chi-restraints excluded: chain J residue 150 ILE Chi-restraints excluded: chain J residue 167 LEU Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 193 VAL Chi-restraints excluded: chain J residue 196 VAL Chi-restraints excluded: chain J residue 200 THR Chi-restraints excluded: chain K residue 118 VAL Chi-restraints excluded: chain K residue 187 LEU Chi-restraints excluded: chain K residue 196 VAL Chi-restraints excluded: chain K residue 219 VAL Chi-restraints excluded: chain L residue 71 MET Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 183 LEU Chi-restraints excluded: chain L residue 196 VAL Chi-restraints excluded: chain L residue 217 MET Chi-restraints excluded: chain M residue 70 ASP Chi-restraints excluded: chain M residue 71 MET Chi-restraints excluded: chain M residue 72 MET Chi-restraints excluded: chain M residue 86 THR Chi-restraints excluded: chain M residue 109 SER Chi-restraints excluded: chain M residue 183 LEU Chi-restraints excluded: chain M residue 187 LEU Chi-restraints excluded: chain N residue 70 ASP Chi-restraints excluded: chain N residue 104 GLU Chi-restraints excluded: chain N residue 150 ILE Chi-restraints excluded: chain N residue 187 LEU Chi-restraints excluded: chain N residue 193 VAL Chi-restraints excluded: chain N residue 196 VAL Chi-restraints excluded: chain O residue 86 THR Chi-restraints excluded: chain O residue 150 ILE Chi-restraints excluded: chain O residue 179 LYS Chi-restraints excluded: chain O residue 196 VAL Chi-restraints excluded: chain P residue 71 MET Chi-restraints excluded: chain P residue 86 THR Chi-restraints excluded: chain P residue 196 VAL Chi-restraints excluded: chain Q residue 86 THR Chi-restraints excluded: chain Q residue 109 SER Chi-restraints excluded: chain Q residue 187 LEU Chi-restraints excluded: chain Q residue 193 VAL Chi-restraints excluded: chain Q residue 196 VAL Chi-restraints excluded: chain R residue 86 THR Chi-restraints excluded: chain R residue 118 VAL Chi-restraints excluded: chain S residue 71 MET Chi-restraints excluded: chain S residue 91 ILE Chi-restraints excluded: chain S residue 118 VAL Chi-restraints excluded: chain S residue 219 VAL Chi-restraints excluded: chain T residue 70 ASP Chi-restraints excluded: chain T residue 86 THR Chi-restraints excluded: chain T residue 116 ARG Chi-restraints excluded: chain T residue 167 LEU Chi-restraints excluded: chain T residue 196 VAL Chi-restraints excluded: chain T residue 222 ARG Chi-restraints excluded: chain U residue 86 THR Chi-restraints excluded: chain U residue 150 ILE Chi-restraints excluded: chain U residue 196 VAL Chi-restraints excluded: chain V residue 76 ILE Chi-restraints excluded: chain V residue 86 THR Chi-restraints excluded: chain V residue 149 THR Chi-restraints excluded: chain V residue 150 ILE Chi-restraints excluded: chain V residue 196 VAL Chi-restraints excluded: chain V residue 219 VAL Chi-restraints excluded: chain W residue 86 THR Chi-restraints excluded: chain W residue 150 ILE Chi-restraints excluded: chain W residue 183 LEU Chi-restraints excluded: chain W residue 219 VAL Chi-restraints excluded: chain X residue 44 ILE Chi-restraints excluded: chain X residue 86 THR Chi-restraints excluded: chain X residue 118 VAL Chi-restraints excluded: chain X residue 150 ILE Chi-restraints excluded: chain Y residue 76 ILE Chi-restraints excluded: chain Y residue 86 THR Chi-restraints excluded: chain Y residue 118 VAL Chi-restraints excluded: chain Y residue 150 ILE Chi-restraints excluded: chain Y residue 183 LEU Chi-restraints excluded: chain Y residue 196 VAL Chi-restraints excluded: chain Y residue 210 ASP Chi-restraints excluded: chain Y residue 219 VAL Chi-restraints excluded: chain Z residue 70 ASP Chi-restraints excluded: chain Z residue 86 THR Chi-restraints excluded: chain Z residue 167 LEU Chi-restraints excluded: chain Z residue 196 VAL Chi-restraints excluded: chain Z residue 222 ARG Chi-restraints excluded: chain 0 residue 71 MET Chi-restraints excluded: chain 0 residue 72 MET Chi-restraints excluded: chain 0 residue 86 THR Chi-restraints excluded: chain 0 residue 196 VAL Chi-restraints excluded: chain 1 residue 86 THR Chi-restraints excluded: chain 1 residue 109 SER Chi-restraints excluded: chain 1 residue 187 LEU Chi-restraints excluded: chain 1 residue 193 VAL Chi-restraints excluded: chain 1 residue 196 VAL Chi-restraints excluded: chain 2 residue 86 THR Chi-restraints excluded: chain 2 residue 118 VAL Chi-restraints excluded: chain 3 residue 71 MET Chi-restraints excluded: chain 3 residue 91 ILE Chi-restraints excluded: chain 3 residue 118 VAL Chi-restraints excluded: chain 3 residue 219 VAL Chi-restraints excluded: chain 4 residue 86 THR Chi-restraints excluded: chain 4 residue 118 VAL Chi-restraints excluded: chain 4 residue 150 ILE Chi-restraints excluded: chain 4 residue 167 LEU Chi-restraints excluded: chain 4 residue 183 LEU Chi-restraints excluded: chain 4 residue 196 VAL Chi-restraints excluded: chain 5 residue 71 MET Chi-restraints excluded: chain 5 residue 187 LEU Chi-restraints excluded: chain 6 residue 70 ASP Chi-restraints excluded: chain 6 residue 104 GLU Chi-restraints excluded: chain 6 residue 149 THR Chi-restraints excluded: chain 6 residue 196 VAL Chi-restraints excluded: chain 7 residue 72 MET Chi-restraints excluded: chain 7 residue 86 THR Chi-restraints excluded: chain 7 residue 150 ILE Chi-restraints excluded: chain 7 residue 167 LEU Chi-restraints excluded: chain 7 residue 193 VAL Chi-restraints excluded: chain 8 residue 118 VAL Chi-restraints excluded: chain 8 residue 183 LEU Chi-restraints excluded: chain 8 residue 196 VAL Chi-restraints excluded: chain 8 residue 219 VAL Chi-restraints excluded: chain 9 residue 86 THR Chi-restraints excluded: chain 9 residue 150 ILE Chi-restraints excluded: chain 9 residue 183 LEU Chi-restraints excluded: chain 9 residue 219 VAL Chi-restraints excluded: chain a residue 44 ILE Chi-restraints excluded: chain a residue 86 THR Chi-restraints excluded: chain a residue 118 VAL Chi-restraints excluded: chain a residue 150 ILE Chi-restraints excluded: chain b residue 70 ASP Chi-restraints excluded: chain b residue 76 ILE Chi-restraints excluded: chain b residue 86 THR Chi-restraints excluded: chain b residue 118 VAL Chi-restraints excluded: chain b residue 150 ILE Chi-restraints excluded: chain b residue 196 VAL Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain c residue 70 ASP Chi-restraints excluded: chain c residue 86 THR Chi-restraints excluded: chain c residue 150 ILE Chi-restraints excluded: chain c residue 196 VAL Chi-restraints excluded: chain d residue 70 ASP Chi-restraints excluded: chain d residue 76 ILE Chi-restraints excluded: chain d residue 86 THR Chi-restraints excluded: chain d residue 149 THR Chi-restraints excluded: chain d residue 150 ILE Chi-restraints excluded: chain d residue 196 VAL Chi-restraints excluded: chain d residue 219 VAL Chi-restraints excluded: chain e residue 86 THR Chi-restraints excluded: chain e residue 150 ILE Chi-restraints excluded: chain e residue 208 ASP Chi-restraints excluded: chain e residue 210 ASP Chi-restraints excluded: chain f residue 70 ASP Chi-restraints excluded: chain f residue 118 VAL Chi-restraints excluded: chain f residue 183 LEU Chi-restraints excluded: chain f residue 187 LEU Chi-restraints excluded: chain f residue 196 VAL Chi-restraints excluded: chain f residue 219 VAL Chi-restraints excluded: chain g residue 86 THR Chi-restraints excluded: chain g residue 196 VAL Chi-restraints excluded: chain g residue 213 ILE Chi-restraints excluded: chain g residue 219 VAL Chi-restraints excluded: chain h residue 86 THR Chi-restraints excluded: chain h residue 183 LEU Chi-restraints excluded: chain h residue 196 VAL Chi-restraints excluded: chain i residue 70 ASP Chi-restraints excluded: chain i residue 104 GLU Chi-restraints excluded: chain j residue 70 ASP Chi-restraints excluded: chain j residue 149 THR Chi-restraints excluded: chain j residue 150 ILE Chi-restraints excluded: chain j residue 167 LEU Chi-restraints excluded: chain j residue 196 VAL Chi-restraints excluded: chain j residue 217 MET Chi-restraints excluded: chain k residue 70 ASP Chi-restraints excluded: chain k residue 71 MET Chi-restraints excluded: chain k residue 86 THR Chi-restraints excluded: chain k residue 196 VAL Chi-restraints excluded: chain l residue 78 ASP Chi-restraints excluded: chain l residue 150 ILE Chi-restraints excluded: chain l residue 167 LEU Chi-restraints excluded: chain l residue 188 GLN Chi-restraints excluded: chain l residue 193 VAL Chi-restraints excluded: chain l residue 196 VAL Chi-restraints excluded: chain l residue 200 THR Chi-restraints excluded: chain m residue 86 THR Chi-restraints excluded: chain m residue 118 VAL Chi-restraints excluded: chain m residue 196 VAL Chi-restraints excluded: chain n residue 196 VAL Chi-restraints excluded: chain n residue 219 VAL Chi-restraints excluded: chain o residue 70 ASP Chi-restraints excluded: chain o residue 104 GLU Chi-restraints excluded: chain o residue 150 ILE Chi-restraints excluded: chain o residue 187 LEU Chi-restraints excluded: chain o residue 193 VAL Chi-restraints excluded: chain o residue 196 VAL Chi-restraints excluded: chain p residue 86 THR Chi-restraints excluded: chain p residue 150 ILE Chi-restraints excluded: chain p residue 179 LYS Chi-restraints excluded: chain p residue 196 VAL Chi-restraints excluded: chain p residue 210 ASP Chi-restraints excluded: chain q residue 118 VAL Chi-restraints excluded: chain q residue 187 LEU Chi-restraints excluded: chain q residue 196 VAL Chi-restraints excluded: chain q residue 219 VAL Chi-restraints excluded: chain r residue 71 MET Chi-restraints excluded: chain r residue 86 THR Chi-restraints excluded: chain r residue 183 LEU Chi-restraints excluded: chain r residue 196 VAL Chi-restraints excluded: chain r residue 217 MET Chi-restraints excluded: chain s residue 70 ASP Chi-restraints excluded: chain s residue 86 THR Chi-restraints excluded: chain s residue 109 SER Chi-restraints excluded: chain s residue 183 LEU Chi-restraints excluded: chain s residue 187 LEU Chi-restraints excluded: chain t residue 70 ASP Chi-restraints excluded: chain t residue 104 GLU Chi-restraints excluded: chain u residue 86 THR Chi-restraints excluded: chain u residue 150 ILE Chi-restraints excluded: chain u residue 208 ASP Chi-restraints excluded: chain u residue 210 ASP Chi-restraints excluded: chain v residue 70 ASP Chi-restraints excluded: chain v residue 118 VAL Chi-restraints excluded: chain v residue 183 LEU Chi-restraints excluded: chain v residue 187 LEU Chi-restraints excluded: chain v residue 196 VAL Chi-restraints excluded: chain v residue 219 VAL Chi-restraints excluded: chain w residue 86 THR Chi-restraints excluded: chain w residue 196 VAL Chi-restraints excluded: chain w residue 213 ILE Chi-restraints excluded: chain w residue 219 VAL Chi-restraints excluded: chain x residue 86 THR Chi-restraints excluded: chain x residue 183 LEU Chi-restraints excluded: chain x residue 196 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1140 random chunks: chunk 999 optimal weight: 0.7980 chunk 1052 optimal weight: 10.0000 chunk 960 optimal weight: 7.9990 chunk 1023 optimal weight: 5.9990 chunk 616 optimal weight: 7.9990 chunk 446 optimal weight: 0.3980 chunk 804 optimal weight: 0.0270 chunk 314 optimal weight: 7.9990 chunk 925 optimal weight: 6.9990 chunk 968 optimal weight: 3.9990 chunk 1020 optimal weight: 4.9990 overall best weight: 2.0442 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 209 GLN ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 181 ASN E 209 GLN ** F 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 177 ASN I 152 GLN I 209 GLN K 177 ASN ** K 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 209 GLN M 152 GLN M 177 ASN M 209 GLN N 209 GLN N 220 GLN P 46 ASN P 220 GLN ** R 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 195 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 209 GLN ** X 195 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 220 GLN ** Y 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 181 ASN ** Y 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 152 GLN ** 2 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 195 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 209 GLN 7 209 GLN 9 209 GLN a 220 GLN ** b 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 181 ASN ** b 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 46 ASN f 177 ASN f 209 GLN h 46 ASN h 188 GLN k 152 GLN k 177 ASN k 209 GLN m 209 GLN n 195 HIS o 209 GLN o 220 GLN q 177 ASN q 209 GLN s 152 GLN s 177 ASN s 209 GLN u 46 ASN x 46 ASN x 188 GLN Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8316 moved from start: 0.3729 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.098 96240 Z= 0.279 Angle : 0.588 8.766 131220 Z= 0.304 Chirality : 0.044 0.267 13980 Planarity : 0.005 0.043 17100 Dihedral : 6.162 56.536 12900 Min Nonbonded Distance : 2.210 Molprobity Statistics. All-atom Clashscore : 7.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.92 % Favored : 97.08 % Rotamer: Outliers : 3.13 % Allowed : 19.31 % Favored : 77.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -0.79 (0.08), residues: 11280 helix: None (None), residues: 0 sheet: -0.55 (0.07), residues: 5340 loop : -0.36 (0.08), residues: 5940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP o 184 HIS 0.008 0.001 HIS S 157 PHE 0.014 0.001 PHE s 93 TYR 0.027 0.001 TYR P 207 ARG 0.005 0.000 ARG x 51 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22560 Ramachandran restraints generated. 11280 Oldfield, 0 Emsley, 11280 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22560 Ramachandran restraints generated. 11280 Oldfield, 0 Emsley, 11280 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2765 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 325 poor density : 2440 time to evaluate : 8.295 Fit side-chains REVERT: A 175 GLN cc_start: 0.8912 (mt0) cc_final: 0.8707 (mt0) REVERT: B 172 ASP cc_start: 0.7964 (m-30) cc_final: 0.7752 (m-30) REVERT: F 51 ARG cc_start: 0.6916 (OUTLIER) cc_final: 0.6325 (ptt-90) REVERT: F 72 MET cc_start: 0.8075 (OUTLIER) cc_final: 0.7795 (mtt) REVERT: G 206 LYS cc_start: 0.7872 (ptmm) cc_final: 0.7592 (ptmm) REVERT: G 207 TYR cc_start: 0.8317 (m-80) cc_final: 0.7686 (m-80) REVERT: G 217 MET cc_start: 0.8368 (mtm) cc_final: 0.8030 (mtt) REVERT: H 55 TYR cc_start: 0.7411 (t80) cc_final: 0.7122 (t80) REVERT: H 70 ASP cc_start: 0.7742 (OUTLIER) cc_final: 0.7395 (m-30) REVERT: I 126 ASP cc_start: 0.8383 (p0) cc_final: 0.8088 (p0) REVERT: K 72 MET cc_start: 0.8232 (tpp) cc_final: 0.7778 (ttm) REVERT: K 150 ILE cc_start: 0.8812 (OUTLIER) cc_final: 0.8474 (tt) REVERT: O 179 LYS cc_start: 0.9026 (OUTLIER) cc_final: 0.8461 (mtpt) REVERT: P 99 ARG cc_start: 0.9209 (mmt90) cc_final: 0.9003 (mmt180) REVERT: P 207 TYR cc_start: 0.8169 (m-80) cc_final: 0.7905 (m-80) REVERT: Q 71 MET cc_start: 0.7891 (pmm) cc_final: 0.7617 (pmm) REVERT: R 99 ARG cc_start: 0.8955 (mmt180) cc_final: 0.8637 (mtp180) REVERT: R 179 LYS cc_start: 0.8910 (mttm) cc_final: 0.8528 (mmtt) REVERT: R 206 LYS cc_start: 0.8028 (ptmm) cc_final: 0.7792 (ptmm) REVERT: R 207 TYR cc_start: 0.8254 (m-80) cc_final: 0.7778 (m-80) REVERT: S 126 ASP cc_start: 0.8148 (p0) cc_final: 0.7747 (p0) REVERT: S 127 ASP cc_start: 0.7613 (t0) cc_final: 0.7318 (t0) REVERT: V 70 ASP cc_start: 0.7673 (OUTLIER) cc_final: 0.6958 (m-30) REVERT: W 126 ASP cc_start: 0.8066 (p0) cc_final: 0.7753 (p0) REVERT: Z 116 ARG cc_start: 0.8695 (OUTLIER) cc_final: 0.7446 (mtm180) REVERT: 0 72 MET cc_start: 0.8185 (OUTLIER) cc_final: 0.7982 (mmt) REVERT: 1 71 MET cc_start: 0.7888 (pmm) cc_final: 0.7608 (pmm) REVERT: 2 99 ARG cc_start: 0.8956 (mmt180) cc_final: 0.8640 (mtp180) REVERT: 2 179 LYS cc_start: 0.8910 (mttm) cc_final: 0.8531 (mmtt) REVERT: 2 206 LYS cc_start: 0.8025 (ptmm) cc_final: 0.7793 (ptmm) REVERT: 2 207 TYR cc_start: 0.8253 (m-80) cc_final: 0.7779 (m-80) REVERT: 4 172 ASP cc_start: 0.7966 (m-30) cc_final: 0.7752 (m-30) REVERT: 8 175 GLN cc_start: 0.8914 (mt0) cc_final: 0.8711 (mt0) REVERT: 9 126 ASP cc_start: 0.8066 (p0) cc_final: 0.7753 (p0) REVERT: d 70 ASP cc_start: 0.7697 (OUTLIER) cc_final: 0.6984 (m-30) REVERT: e 179 LYS cc_start: 0.8674 (mttm) cc_final: 0.8376 (mttm) REVERT: e 203 GLU cc_start: 0.8656 (tt0) cc_final: 0.8270 (tt0) REVERT: g 172 ASP cc_start: 0.8127 (m-30) cc_final: 0.7834 (m-30) REVERT: h 51 ARG cc_start: 0.6792 (OUTLIER) cc_final: 0.6232 (ptt-90) REVERT: h 71 MET cc_start: 0.7621 (pmm) cc_final: 0.7415 (ptp) REVERT: i 71 MET cc_start: 0.7653 (pmm) cc_final: 0.7231 (pmm) REVERT: i 78 ASP cc_start: 0.8018 (m-30) cc_final: 0.7812 (m-30) REVERT: i 132 LYS cc_start: 0.7917 (ttmm) cc_final: 0.7579 (tppt) REVERT: i 217 MET cc_start: 0.8497 (mtm) cc_final: 0.8211 (mtt) REVERT: j 55 TYR cc_start: 0.7402 (t80) cc_final: 0.7113 (t80) REVERT: j 70 ASP cc_start: 0.7731 (OUTLIER) cc_final: 0.7379 (m-30) REVERT: k 126 ASP cc_start: 0.8377 (p0) cc_final: 0.8086 (p0) REVERT: m 51 ARG cc_start: 0.6916 (OUTLIER) cc_final: 0.6323 (ptt-90) REVERT: m 72 MET cc_start: 0.8068 (OUTLIER) cc_final: 0.7798 (mtt) REVERT: n 206 LYS cc_start: 0.7866 (ptmm) cc_final: 0.7591 (ptmm) REVERT: n 207 TYR cc_start: 0.8313 (m-80) cc_final: 0.7683 (m-80) REVERT: n 217 MET cc_start: 0.8367 (mtm) cc_final: 0.8031 (mtt) REVERT: p 179 LYS cc_start: 0.9028 (OUTLIER) cc_final: 0.8461 (mtpt) REVERT: q 72 MET cc_start: 0.8226 (tpp) cc_final: 0.7772 (ttm) REVERT: q 150 ILE cc_start: 0.8810 (OUTLIER) cc_final: 0.8475 (tt) REVERT: t 71 MET cc_start: 0.7656 (pmm) cc_final: 0.7256 (pmm) REVERT: t 78 ASP cc_start: 0.8025 (m-30) cc_final: 0.7811 (m-30) REVERT: t 132 LYS cc_start: 0.7923 (ttmm) cc_final: 0.7552 (tppt) REVERT: t 217 MET cc_start: 0.8494 (mtm) cc_final: 0.8226 (mtt) REVERT: u 179 LYS cc_start: 0.8684 (mttm) cc_final: 0.8393 (mttm) REVERT: u 203 GLU cc_start: 0.8657 (tt0) cc_final: 0.8271 (tt0) REVERT: w 172 ASP cc_start: 0.8124 (m-30) cc_final: 0.7837 (m-30) REVERT: x 51 ARG cc_start: 0.6798 (OUTLIER) cc_final: 0.6231 (ptt-90) outliers start: 325 outliers final: 254 residues processed: 2528 average time/residue: 1.5516 time to fit residues: 5459.8578 Evaluate side-chains 2544 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 270 poor density : 2274 time to evaluate : 8.159 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 118 VAL Chi-restraints excluded: chain A residue 183 LEU Chi-restraints excluded: chain A residue 188 GLN Chi-restraints excluded: chain A residue 196 VAL Chi-restraints excluded: chain A residue 219 VAL Chi-restraints excluded: chain B residue 86 THR Chi-restraints excluded: chain B residue 118 VAL Chi-restraints excluded: chain B residue 150 ILE Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 183 LEU Chi-restraints excluded: chain B residue 196 VAL Chi-restraints excluded: chain C residue 71 MET Chi-restraints excluded: chain C residue 187 LEU Chi-restraints excluded: chain D residue 70 ASP Chi-restraints excluded: chain D residue 104 GLU Chi-restraints excluded: chain D residue 196 VAL Chi-restraints excluded: chain E residue 72 MET Chi-restraints excluded: chain E residue 86 THR Chi-restraints excluded: chain E residue 150 ILE Chi-restraints excluded: chain E residue 167 LEU Chi-restraints excluded: chain E residue 193 VAL Chi-restraints excluded: chain F residue 51 ARG Chi-restraints excluded: chain F residue 72 MET Chi-restraints excluded: chain F residue 86 THR Chi-restraints excluded: chain F residue 118 VAL Chi-restraints excluded: chain F residue 196 VAL Chi-restraints excluded: chain G residue 196 VAL Chi-restraints excluded: chain G residue 219 VAL Chi-restraints excluded: chain H residue 70 ASP Chi-restraints excluded: chain H residue 149 THR Chi-restraints excluded: chain H residue 150 ILE Chi-restraints excluded: chain H residue 167 LEU Chi-restraints excluded: chain H residue 217 MET Chi-restraints excluded: chain I residue 71 MET Chi-restraints excluded: chain I residue 86 THR Chi-restraints excluded: chain I residue 196 VAL Chi-restraints excluded: chain J residue 78 ASP Chi-restraints excluded: chain J residue 150 ILE Chi-restraints excluded: chain J residue 167 LEU Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 193 VAL Chi-restraints excluded: chain J residue 196 VAL Chi-restraints excluded: chain J residue 200 THR Chi-restraints excluded: chain K residue 118 VAL Chi-restraints excluded: chain K residue 150 ILE Chi-restraints excluded: chain K residue 187 LEU Chi-restraints excluded: chain K residue 196 VAL Chi-restraints excluded: chain K residue 219 VAL Chi-restraints excluded: chain L residue 71 MET Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 183 LEU Chi-restraints excluded: chain L residue 217 MET Chi-restraints excluded: chain M residue 71 MET Chi-restraints excluded: chain M residue 86 THR Chi-restraints excluded: chain M residue 109 SER Chi-restraints excluded: chain M residue 183 LEU Chi-restraints excluded: chain N residue 70 ASP Chi-restraints excluded: chain N residue 104 GLU Chi-restraints excluded: chain N residue 150 ILE Chi-restraints excluded: chain N residue 187 LEU Chi-restraints excluded: chain N residue 193 VAL Chi-restraints excluded: chain N residue 196 VAL Chi-restraints excluded: chain O residue 86 THR Chi-restraints excluded: chain O residue 132 LYS Chi-restraints excluded: chain O residue 150 ILE Chi-restraints excluded: chain O residue 179 LYS Chi-restraints excluded: chain O residue 196 VAL Chi-restraints excluded: chain O residue 210 ASP Chi-restraints excluded: chain P residue 71 MET Chi-restraints excluded: chain P residue 86 THR Chi-restraints excluded: chain P residue 196 VAL Chi-restraints excluded: chain Q residue 86 THR Chi-restraints excluded: chain Q residue 109 SER Chi-restraints excluded: chain Q residue 187 LEU Chi-restraints excluded: chain Q residue 193 VAL Chi-restraints excluded: chain Q residue 196 VAL Chi-restraints excluded: chain R residue 86 THR Chi-restraints excluded: chain R residue 118 VAL Chi-restraints excluded: chain S residue 71 MET Chi-restraints excluded: chain S residue 91 ILE Chi-restraints excluded: chain S residue 118 VAL Chi-restraints excluded: chain S residue 219 VAL Chi-restraints excluded: chain T residue 70 ASP Chi-restraints excluded: chain T residue 72 MET Chi-restraints excluded: chain T residue 86 THR Chi-restraints excluded: chain T residue 167 LEU Chi-restraints excluded: chain U residue 86 THR Chi-restraints excluded: chain U residue 150 ILE Chi-restraints excluded: chain U residue 206 LYS Chi-restraints excluded: chain U residue 208 ASP Chi-restraints excluded: chain V residue 70 ASP Chi-restraints excluded: chain V residue 76 ILE Chi-restraints excluded: chain V residue 86 THR Chi-restraints excluded: chain V residue 149 THR Chi-restraints excluded: chain V residue 150 ILE Chi-restraints excluded: chain V residue 196 VAL Chi-restraints excluded: chain V residue 219 VAL Chi-restraints excluded: chain W residue 86 THR Chi-restraints excluded: chain W residue 150 ILE Chi-restraints excluded: chain W residue 219 VAL Chi-restraints excluded: chain X residue 44 ILE Chi-restraints excluded: chain X residue 86 THR Chi-restraints excluded: chain X residue 118 VAL Chi-restraints excluded: chain X residue 150 ILE Chi-restraints excluded: chain Y residue 70 ASP Chi-restraints excluded: chain Y residue 76 ILE Chi-restraints excluded: chain Y residue 86 THR Chi-restraints excluded: chain Y residue 118 VAL Chi-restraints excluded: chain Y residue 150 ILE Chi-restraints excluded: chain Y residue 183 LEU Chi-restraints excluded: chain Y residue 196 VAL Chi-restraints excluded: chain Y residue 219 VAL Chi-restraints excluded: chain Z residue 70 ASP Chi-restraints excluded: chain Z residue 72 MET Chi-restraints excluded: chain Z residue 86 THR Chi-restraints excluded: chain Z residue 116 ARG Chi-restraints excluded: chain Z residue 167 LEU Chi-restraints excluded: chain Z residue 196 VAL Chi-restraints excluded: chain 0 residue 71 MET Chi-restraints excluded: chain 0 residue 72 MET Chi-restraints excluded: chain 0 residue 86 THR Chi-restraints excluded: chain 0 residue 196 VAL Chi-restraints excluded: chain 1 residue 86 THR Chi-restraints excluded: chain 1 residue 109 SER Chi-restraints excluded: chain 1 residue 187 LEU Chi-restraints excluded: chain 1 residue 193 VAL Chi-restraints excluded: chain 1 residue 196 VAL Chi-restraints excluded: chain 2 residue 86 THR Chi-restraints excluded: chain 2 residue 118 VAL Chi-restraints excluded: chain 3 residue 71 MET Chi-restraints excluded: chain 3 residue 91 ILE Chi-restraints excluded: chain 3 residue 118 VAL Chi-restraints excluded: chain 3 residue 219 VAL Chi-restraints excluded: chain 4 residue 86 THR Chi-restraints excluded: chain 4 residue 118 VAL Chi-restraints excluded: chain 4 residue 150 ILE Chi-restraints excluded: chain 4 residue 167 LEU Chi-restraints excluded: chain 4 residue 183 LEU Chi-restraints excluded: chain 4 residue 196 VAL Chi-restraints excluded: chain 5 residue 71 MET Chi-restraints excluded: chain 5 residue 187 LEU Chi-restraints excluded: chain 6 residue 70 ASP Chi-restraints excluded: chain 6 residue 104 GLU Chi-restraints excluded: chain 6 residue 196 VAL Chi-restraints excluded: chain 7 residue 72 MET Chi-restraints excluded: chain 7 residue 86 THR Chi-restraints excluded: chain 7 residue 150 ILE Chi-restraints excluded: chain 7 residue 167 LEU Chi-restraints excluded: chain 7 residue 193 VAL Chi-restraints excluded: chain 8 residue 118 VAL Chi-restraints excluded: chain 8 residue 183 LEU Chi-restraints excluded: chain 8 residue 188 GLN Chi-restraints excluded: chain 8 residue 196 VAL Chi-restraints excluded: chain 8 residue 219 VAL Chi-restraints excluded: chain 9 residue 86 THR Chi-restraints excluded: chain 9 residue 150 ILE Chi-restraints excluded: chain 9 residue 219 VAL Chi-restraints excluded: chain a residue 44 ILE Chi-restraints excluded: chain a residue 86 THR Chi-restraints excluded: chain a residue 118 VAL Chi-restraints excluded: chain a residue 150 ILE Chi-restraints excluded: chain b residue 70 ASP Chi-restraints excluded: chain b residue 76 ILE Chi-restraints excluded: chain b residue 86 THR Chi-restraints excluded: chain b residue 118 VAL Chi-restraints excluded: chain b residue 150 ILE Chi-restraints excluded: chain b residue 183 LEU Chi-restraints excluded: chain b residue 196 VAL Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain c residue 70 ASP Chi-restraints excluded: chain c residue 86 THR Chi-restraints excluded: chain c residue 150 ILE Chi-restraints excluded: chain c residue 206 LYS Chi-restraints excluded: chain c residue 208 ASP Chi-restraints excluded: chain d residue 70 ASP Chi-restraints excluded: chain d residue 76 ILE Chi-restraints excluded: chain d residue 86 THR Chi-restraints excluded: chain d residue 149 THR Chi-restraints excluded: chain d residue 150 ILE Chi-restraints excluded: chain d residue 196 VAL Chi-restraints excluded: chain d residue 219 VAL Chi-restraints excluded: chain e residue 86 THR Chi-restraints excluded: chain e residue 150 ILE Chi-restraints excluded: chain e residue 208 ASP Chi-restraints excluded: chain e residue 210 ASP Chi-restraints excluded: chain f residue 70 ASP Chi-restraints excluded: chain f residue 118 VAL Chi-restraints excluded: chain f residue 187 LEU Chi-restraints excluded: chain f residue 196 VAL Chi-restraints excluded: chain f residue 219 VAL Chi-restraints excluded: chain g residue 86 THR Chi-restraints excluded: chain g residue 196 VAL Chi-restraints excluded: chain g residue 213 ILE Chi-restraints excluded: chain g residue 219 VAL Chi-restraints excluded: chain h residue 51 ARG Chi-restraints excluded: chain h residue 86 THR Chi-restraints excluded: chain h residue 172 ASP Chi-restraints excluded: chain h residue 183 LEU Chi-restraints excluded: chain h residue 196 VAL Chi-restraints excluded: chain i residue 48 ARG Chi-restraints excluded: chain i residue 70 ASP Chi-restraints excluded: chain i residue 104 GLU Chi-restraints excluded: chain j residue 70 ASP Chi-restraints excluded: chain j residue 102 LYS Chi-restraints excluded: chain j residue 149 THR Chi-restraints excluded: chain j residue 150 ILE Chi-restraints excluded: chain j residue 167 LEU Chi-restraints excluded: chain j residue 217 MET Chi-restraints excluded: chain k residue 71 MET Chi-restraints excluded: chain k residue 86 THR Chi-restraints excluded: chain k residue 196 VAL Chi-restraints excluded: chain l residue 78 ASP Chi-restraints excluded: chain l residue 150 ILE Chi-restraints excluded: chain l residue 167 LEU Chi-restraints excluded: chain l residue 188 GLN Chi-restraints excluded: chain l residue 193 VAL Chi-restraints excluded: chain l residue 196 VAL Chi-restraints excluded: chain l residue 200 THR Chi-restraints excluded: chain m residue 51 ARG Chi-restraints excluded: chain m residue 72 MET Chi-restraints excluded: chain m residue 86 THR Chi-restraints excluded: chain m residue 118 VAL Chi-restraints excluded: chain m residue 196 VAL Chi-restraints excluded: chain n residue 196 VAL Chi-restraints excluded: chain n residue 219 VAL Chi-restraints excluded: chain o residue 70 ASP Chi-restraints excluded: chain o residue 104 GLU Chi-restraints excluded: chain o residue 150 ILE Chi-restraints excluded: chain o residue 187 LEU Chi-restraints excluded: chain o residue 193 VAL Chi-restraints excluded: chain o residue 196 VAL Chi-restraints excluded: chain p residue 86 THR Chi-restraints excluded: chain p residue 132 LYS Chi-restraints excluded: chain p residue 150 ILE Chi-restraints excluded: chain p residue 179 LYS Chi-restraints excluded: chain p residue 196 VAL Chi-restraints excluded: chain q residue 118 VAL Chi-restraints excluded: chain q residue 150 ILE Chi-restraints excluded: chain q residue 187 LEU Chi-restraints excluded: chain q residue 196 VAL Chi-restraints excluded: chain q residue 219 VAL Chi-restraints excluded: chain r residue 71 MET Chi-restraints excluded: chain r residue 86 THR Chi-restraints excluded: chain r residue 183 LEU Chi-restraints excluded: chain r residue 217 MET Chi-restraints excluded: chain s residue 86 THR Chi-restraints excluded: chain s residue 109 SER Chi-restraints excluded: chain s residue 183 LEU Chi-restraints excluded: chain s residue 187 LEU Chi-restraints excluded: chain t residue 48 ARG Chi-restraints excluded: chain t residue 70 ASP Chi-restraints excluded: chain t residue 104 GLU Chi-restraints excluded: chain u residue 86 THR Chi-restraints excluded: chain u residue 150 ILE Chi-restraints excluded: chain u residue 208 ASP Chi-restraints excluded: chain u residue 210 ASP Chi-restraints excluded: chain v residue 70 ASP Chi-restraints excluded: chain v residue 118 VAL Chi-restraints excluded: chain v residue 187 LEU Chi-restraints excluded: chain v residue 196 VAL Chi-restraints excluded: chain v residue 219 VAL Chi-restraints excluded: chain w residue 86 THR Chi-restraints excluded: chain w residue 196 VAL Chi-restraints excluded: chain w residue 213 ILE Chi-restraints excluded: chain w residue 219 VAL Chi-restraints excluded: chain x residue 51 ARG Chi-restraints excluded: chain x residue 86 THR Chi-restraints excluded: chain x residue 172 ASP Chi-restraints excluded: chain x residue 183 LEU Chi-restraints excluded: chain x residue 196 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1140 random chunks: chunk 672 optimal weight: 9.9990 chunk 1082 optimal weight: 0.9980 chunk 660 optimal weight: 7.9990 chunk 513 optimal weight: 5.9990 chunk 752 optimal weight: 5.9990 chunk 1135 optimal weight: 6.9990 chunk 1045 optimal weight: 8.9990 chunk 904 optimal weight: 1.9990 chunk 93 optimal weight: 0.7980 chunk 698 optimal weight: 4.9990 chunk 554 optimal weight: 6.9990 overall best weight: 2.9586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 152 GLN A 209 GLN A 220 GLN C 209 GLN ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 152 GLN H 177 ASN I 152 GLN I 188 GLN K 75 ASN K 177 ASN K 209 GLN L 177 ASN M 152 GLN M 209 GLN ** N 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 152 GLN ** R 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 195 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 177 ASN W 209 GLN X 188 GLN ** Y 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 46 ASN 0 220 GLN ** 2 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 195 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 209 GLN 8 152 GLN 8 209 GLN 8 220 GLN 9 209 GLN a 188 GLN ** b 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 177 ASN e 46 ASN g 188 GLN ** i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 152 GLN o 209 GLN q 75 ASN q 177 ASN q 181 ASN q 209 GLN s 152 GLN s 177 ASN s 209 GLN u 46 ASN v 177 ASN Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8336 moved from start: 0.3721 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.127 96240 Z= 0.369 Angle : 0.620 8.936 131220 Z= 0.320 Chirality : 0.045 0.279 13980 Planarity : 0.005 0.049 17100 Dihedral : 6.269 58.178 12900 Min Nonbonded Distance : 2.141 Molprobity Statistics. All-atom Clashscore : 8.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.86 % Favored : 97.14 % Rotamer: Outliers : 2.99 % Allowed : 19.68 % Favored : 77.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.82 (0.08), residues: 11280 helix: None (None), residues: 0 sheet: -0.53 (0.07), residues: 5340 loop : -0.42 (0.08), residues: 5940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP j 184 HIS 0.010 0.002 HIS 3 157 PHE 0.016 0.001 PHE M 93 TYR 0.033 0.002 TYR P 207 ARG 0.006 0.001 ARG w 99 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22560 Ramachandran restraints generated. 11280 Oldfield, 0 Emsley, 11280 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22560 Ramachandran restraints generated. 11280 Oldfield, 0 Emsley, 11280 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2639 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 310 poor density : 2329 time to evaluate : 8.815 Fit side-chains REVERT: A 71 MET cc_start: 0.7639 (pmm) cc_final: 0.7264 (pmm) REVERT: A 175 GLN cc_start: 0.8937 (mt0) cc_final: 0.8707 (mt0) REVERT: B 168 ASP cc_start: 0.7876 (t0) cc_final: 0.7476 (t70) REVERT: B 172 ASP cc_start: 0.8050 (m-30) cc_final: 0.7753 (m-30) REVERT: B 187 LEU cc_start: 0.8549 (OUTLIER) cc_final: 0.7845 (tt) REVERT: F 51 ARG cc_start: 0.6929 (OUTLIER) cc_final: 0.6341 (ptt-90) REVERT: F 72 MET cc_start: 0.8061 (OUTLIER) cc_final: 0.7789 (mtt) REVERT: F 209 GLN cc_start: 0.8288 (mt0) cc_final: 0.8085 (mt0) REVERT: G 206 LYS cc_start: 0.7878 (ptmm) cc_final: 0.7640 (ptmm) REVERT: G 217 MET cc_start: 0.8389 (mtm) cc_final: 0.8056 (mtt) REVERT: H 55 TYR cc_start: 0.7452 (t80) cc_final: 0.6997 (t80) REVERT: H 70 ASP cc_start: 0.7765 (OUTLIER) cc_final: 0.7238 (m-30) REVERT: I 72 MET cc_start: 0.8358 (tpp) cc_final: 0.7913 (ttm) REVERT: I 126 ASP cc_start: 0.8357 (p0) cc_final: 0.8064 (p0) REVERT: K 72 MET cc_start: 0.8251 (tpp) cc_final: 0.7790 (ttm) REVERT: K 150 ILE cc_start: 0.8836 (OUTLIER) cc_final: 0.8509 (tt) REVERT: M 70 ASP cc_start: 0.7538 (OUTLIER) cc_final: 0.7262 (m-30) REVERT: O 179 LYS cc_start: 0.9035 (OUTLIER) cc_final: 0.8469 (mtpt) REVERT: Q 71 MET cc_start: 0.7871 (pmm) cc_final: 0.7593 (pmm) REVERT: R 99 ARG cc_start: 0.8980 (mmt180) cc_final: 0.8661 (mtp180) REVERT: R 179 LYS cc_start: 0.8936 (mttm) cc_final: 0.8544 (mmtt) REVERT: S 126 ASP cc_start: 0.8169 (p0) cc_final: 0.7847 (p0) REVERT: S 127 ASP cc_start: 0.7690 (t0) cc_final: 0.7447 (t0) REVERT: T 116 ARG cc_start: 0.8719 (OUTLIER) cc_final: 0.7454 (mtm180) REVERT: U 172 ASP cc_start: 0.8164 (m-30) cc_final: 0.7859 (m-30) REVERT: V 70 ASP cc_start: 0.7696 (OUTLIER) cc_final: 0.6984 (m-30) REVERT: Z 116 ARG cc_start: 0.8709 (OUTLIER) cc_final: 0.7174 (mtt180) REVERT: 2 99 ARG cc_start: 0.8982 (mmt180) cc_final: 0.8663 (mtp180) REVERT: 2 179 LYS cc_start: 0.8937 (mttm) cc_final: 0.8544 (mmtt) REVERT: 4 168 ASP cc_start: 0.7875 (t0) cc_final: 0.7474 (t70) REVERT: 4 172 ASP cc_start: 0.8052 (m-30) cc_final: 0.7754 (m-30) REVERT: 4 187 LEU cc_start: 0.8548 (OUTLIER) cc_final: 0.7846 (tt) REVERT: 8 71 MET cc_start: 0.7645 (pmm) cc_final: 0.7265 (pmm) REVERT: 8 175 GLN cc_start: 0.8940 (mt0) cc_final: 0.8711 (mt0) REVERT: c 72 MET cc_start: 0.7860 (OUTLIER) cc_final: 0.7370 (mtt) REVERT: c 172 ASP cc_start: 0.8163 (m-30) cc_final: 0.7869 (m-30) REVERT: d 70 ASP cc_start: 0.7713 (OUTLIER) cc_final: 0.7016 (m-30) REVERT: e 179 LYS cc_start: 0.8686 (mttm) cc_final: 0.8381 (mttm) REVERT: e 203 GLU cc_start: 0.8685 (tt0) cc_final: 0.8298 (tt0) REVERT: g 172 ASP cc_start: 0.8123 (m-30) cc_final: 0.7878 (m-30) REVERT: h 51 ARG cc_start: 0.6787 (OUTLIER) cc_final: 0.6222 (ptt-90) REVERT: h 71 MET cc_start: 0.7612 (pmm) cc_final: 0.7391 (ptp) REVERT: h 102 LYS cc_start: 0.9030 (OUTLIER) cc_final: 0.8642 (ttpt) REVERT: i 71 MET cc_start: 0.7669 (pmm) cc_final: 0.7291 (pmm) REVERT: i 78 ASP cc_start: 0.8021 (m-30) cc_final: 0.7810 (m-30) REVERT: i 132 LYS cc_start: 0.7980 (ttmm) cc_final: 0.7618 (tppt) REVERT: i 139 ASP cc_start: 0.8551 (t70) cc_final: 0.8194 (t0) REVERT: i 217 MET cc_start: 0.8500 (mtm) cc_final: 0.8221 (mtt) REVERT: j 55 TYR cc_start: 0.7451 (t80) cc_final: 0.7002 (t80) REVERT: j 70 ASP cc_start: 0.7757 (OUTLIER) cc_final: 0.7232 (m-30) REVERT: k 72 MET cc_start: 0.8363 (tpp) cc_final: 0.7917 (ttm) REVERT: k 126 ASP cc_start: 0.8390 (p0) cc_final: 0.8094 (p0) REVERT: m 51 ARG cc_start: 0.6928 (OUTLIER) cc_final: 0.6340 (ptt-90) REVERT: m 72 MET cc_start: 0.8058 (OUTLIER) cc_final: 0.7788 (mtt) REVERT: n 206 LYS cc_start: 0.7874 (ptmm) cc_final: 0.7638 (ptmm) REVERT: n 217 MET cc_start: 0.8389 (mtm) cc_final: 0.8047 (mtt) REVERT: p 179 LYS cc_start: 0.9036 (OUTLIER) cc_final: 0.8467 (mtpt) REVERT: q 72 MET cc_start: 0.8248 (tpp) cc_final: 0.7785 (ttm) REVERT: q 150 ILE cc_start: 0.8832 (OUTLIER) cc_final: 0.8509 (tt) REVERT: t 71 MET cc_start: 0.7669 (pmm) cc_final: 0.7354 (pmm) REVERT: t 78 ASP cc_start: 0.8025 (m-30) cc_final: 0.7800 (m-30) REVERT: t 99 ARG cc_start: 0.9047 (OUTLIER) cc_final: 0.8659 (mmt-90) REVERT: t 217 MET cc_start: 0.8479 (mtm) cc_final: 0.8189 (mtt) REVERT: u 179 LYS cc_start: 0.8690 (mttm) cc_final: 0.8390 (mttm) REVERT: u 203 GLU cc_start: 0.8687 (tt0) cc_final: 0.8300 (tt0) REVERT: w 172 ASP cc_start: 0.8123 (m-30) cc_final: 0.7881 (m-30) REVERT: x 51 ARG cc_start: 0.6785 (OUTLIER) cc_final: 0.6214 (ptt-90) REVERT: x 102 LYS cc_start: 0.9032 (OUTLIER) cc_final: 0.8642 (ttpt) REVERT: x 209 GLN cc_start: 0.8497 (mt0) cc_final: 0.8247 (mt0) outliers start: 310 outliers final: 251 residues processed: 2411 average time/residue: 1.6489 time to fit residues: 5485.9889 Evaluate side-chains 2499 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 274 poor density : 2225 time to evaluate : 8.133 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 118 VAL Chi-restraints excluded: chain A residue 183 LEU Chi-restraints excluded: chain A residue 188 GLN Chi-restraints excluded: chain A residue 196 VAL Chi-restraints excluded: chain A residue 219 VAL Chi-restraints excluded: chain B residue 86 THR Chi-restraints excluded: chain B residue 118 VAL Chi-restraints excluded: chain B residue 150 ILE Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 183 LEU Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 196 VAL Chi-restraints excluded: chain C residue 71 MET Chi-restraints excluded: chain C residue 187 LEU Chi-restraints excluded: chain D residue 70 ASP Chi-restraints excluded: chain D residue 104 GLU Chi-restraints excluded: chain D residue 196 VAL Chi-restraints excluded: chain E residue 72 MET Chi-restraints excluded: chain E residue 86 THR Chi-restraints excluded: chain E residue 150 ILE Chi-restraints excluded: chain E residue 167 LEU Chi-restraints excluded: chain E residue 193 VAL Chi-restraints excluded: chain F residue 51 ARG Chi-restraints excluded: chain F residue 72 MET Chi-restraints excluded: chain F residue 86 THR Chi-restraints excluded: chain F residue 118 VAL Chi-restraints excluded: chain F residue 196 VAL Chi-restraints excluded: chain G residue 196 VAL Chi-restraints excluded: chain G residue 219 VAL Chi-restraints excluded: chain H residue 70 ASP Chi-restraints excluded: chain H residue 102 LYS Chi-restraints excluded: chain H residue 149 THR Chi-restraints excluded: chain H residue 150 ILE Chi-restraints excluded: chain H residue 217 MET Chi-restraints excluded: chain I residue 71 MET Chi-restraints excluded: chain I residue 86 THR Chi-restraints excluded: chain I residue 196 VAL Chi-restraints excluded: chain J residue 72 MET Chi-restraints excluded: chain J residue 150 ILE Chi-restraints excluded: chain J residue 167 LEU Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 193 VAL Chi-restraints excluded: chain J residue 196 VAL Chi-restraints excluded: chain J residue 200 THR Chi-restraints excluded: chain K residue 118 VAL Chi-restraints excluded: chain K residue 150 ILE Chi-restraints excluded: chain K residue 187 LEU Chi-restraints excluded: chain K residue 196 VAL Chi-restraints excluded: chain K residue 219 VAL Chi-restraints excluded: chain L residue 71 MET Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 183 LEU Chi-restraints excluded: chain L residue 200 THR Chi-restraints excluded: chain L residue 217 MET Chi-restraints excluded: chain M residue 70 ASP Chi-restraints excluded: chain M residue 71 MET Chi-restraints excluded: chain M residue 72 MET Chi-restraints excluded: chain M residue 86 THR Chi-restraints excluded: chain M residue 109 SER Chi-restraints excluded: chain M residue 183 LEU Chi-restraints excluded: chain N residue 70 ASP Chi-restraints excluded: chain N residue 104 GLU Chi-restraints excluded: chain N residue 150 ILE Chi-restraints excluded: chain N residue 187 LEU Chi-restraints excluded: chain N residue 193 VAL Chi-restraints excluded: chain N residue 196 VAL Chi-restraints excluded: chain O residue 86 THR Chi-restraints excluded: chain O residue 132 LYS Chi-restraints excluded: chain O residue 150 ILE Chi-restraints excluded: chain O residue 179 LYS Chi-restraints excluded: chain O residue 196 VAL Chi-restraints excluded: chain O residue 210 ASP Chi-restraints excluded: chain P residue 71 MET Chi-restraints excluded: chain P residue 86 THR Chi-restraints excluded: chain P residue 196 VAL Chi-restraints excluded: chain Q residue 86 THR Chi-restraints excluded: chain Q residue 109 SER Chi-restraints excluded: chain Q residue 187 LEU Chi-restraints excluded: chain Q residue 193 VAL Chi-restraints excluded: chain Q residue 196 VAL Chi-restraints excluded: chain R residue 86 THR Chi-restraints excluded: chain R residue 118 VAL Chi-restraints excluded: chain S residue 71 MET Chi-restraints excluded: chain S residue 91 ILE Chi-restraints excluded: chain S residue 219 VAL Chi-restraints excluded: chain T residue 70 ASP Chi-restraints excluded: chain T residue 72 MET Chi-restraints excluded: chain T residue 86 THR Chi-restraints excluded: chain T residue 116 ARG Chi-restraints excluded: chain T residue 167 LEU Chi-restraints excluded: chain U residue 86 THR Chi-restraints excluded: chain U residue 150 ILE Chi-restraints excluded: chain U residue 206 LYS Chi-restraints excluded: chain U residue 208 ASP Chi-restraints excluded: chain V residue 70 ASP Chi-restraints excluded: chain V residue 76 ILE Chi-restraints excluded: chain V residue 86 THR Chi-restraints excluded: chain V residue 149 THR Chi-restraints excluded: chain V residue 150 ILE Chi-restraints excluded: chain V residue 196 VAL Chi-restraints excluded: chain V residue 219 VAL Chi-restraints excluded: chain W residue 86 THR Chi-restraints excluded: chain W residue 150 ILE Chi-restraints excluded: chain W residue 219 VAL Chi-restraints excluded: chain X residue 44 ILE Chi-restraints excluded: chain X residue 86 THR Chi-restraints excluded: chain X residue 118 VAL Chi-restraints excluded: chain X residue 150 ILE Chi-restraints excluded: chain X residue 183 LEU Chi-restraints excluded: chain Y residue 76 ILE Chi-restraints excluded: chain Y residue 86 THR Chi-restraints excluded: chain Y residue 118 VAL Chi-restraints excluded: chain Y residue 150 ILE Chi-restraints excluded: chain Y residue 196 VAL Chi-restraints excluded: chain Y residue 219 VAL Chi-restraints excluded: chain Z residue 70 ASP Chi-restraints excluded: chain Z residue 72 MET Chi-restraints excluded: chain Z residue 86 THR Chi-restraints excluded: chain Z residue 116 ARG Chi-restraints excluded: chain Z residue 167 LEU Chi-restraints excluded: chain Z residue 196 VAL Chi-restraints excluded: chain 0 residue 71 MET Chi-restraints excluded: chain 0 residue 86 THR Chi-restraints excluded: chain 0 residue 196 VAL Chi-restraints excluded: chain 1 residue 86 THR Chi-restraints excluded: chain 1 residue 109 SER Chi-restraints excluded: chain 1 residue 187 LEU Chi-restraints excluded: chain 1 residue 193 VAL Chi-restraints excluded: chain 1 residue 196 VAL Chi-restraints excluded: chain 2 residue 86 THR Chi-restraints excluded: chain 2 residue 118 VAL Chi-restraints excluded: chain 3 residue 71 MET Chi-restraints excluded: chain 3 residue 91 ILE Chi-restraints excluded: chain 3 residue 219 VAL Chi-restraints excluded: chain 4 residue 86 THR Chi-restraints excluded: chain 4 residue 118 VAL Chi-restraints excluded: chain 4 residue 150 ILE Chi-restraints excluded: chain 4 residue 167 LEU Chi-restraints excluded: chain 4 residue 183 LEU Chi-restraints excluded: chain 4 residue 187 LEU Chi-restraints excluded: chain 4 residue 196 VAL Chi-restraints excluded: chain 5 residue 71 MET Chi-restraints excluded: chain 5 residue 187 LEU Chi-restraints excluded: chain 6 residue 70 ASP Chi-restraints excluded: chain 6 residue 104 GLU Chi-restraints excluded: chain 6 residue 196 VAL Chi-restraints excluded: chain 7 residue 72 MET Chi-restraints excluded: chain 7 residue 86 THR Chi-restraints excluded: chain 7 residue 150 ILE Chi-restraints excluded: chain 7 residue 167 LEU Chi-restraints excluded: chain 7 residue 193 VAL Chi-restraints excluded: chain 8 residue 118 VAL Chi-restraints excluded: chain 8 residue 183 LEU Chi-restraints excluded: chain 8 residue 188 GLN Chi-restraints excluded: chain 8 residue 196 VAL Chi-restraints excluded: chain 8 residue 219 VAL Chi-restraints excluded: chain 9 residue 86 THR Chi-restraints excluded: chain 9 residue 150 ILE Chi-restraints excluded: chain 9 residue 219 VAL Chi-restraints excluded: chain a residue 44 ILE Chi-restraints excluded: chain a residue 86 THR Chi-restraints excluded: chain a residue 118 VAL Chi-restraints excluded: chain a residue 150 ILE Chi-restraints excluded: chain a residue 183 LEU Chi-restraints excluded: chain b residue 70 ASP Chi-restraints excluded: chain b residue 76 ILE Chi-restraints excluded: chain b residue 86 THR Chi-restraints excluded: chain b residue 118 VAL Chi-restraints excluded: chain b residue 126 ASP Chi-restraints excluded: chain b residue 150 ILE Chi-restraints excluded: chain b residue 196 VAL Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain c residue 70 ASP Chi-restraints excluded: chain c residue 72 MET Chi-restraints excluded: chain c residue 86 THR Chi-restraints excluded: chain c residue 150 ILE Chi-restraints excluded: chain c residue 206 LYS Chi-restraints excluded: chain c residue 208 ASP Chi-restraints excluded: chain d residue 70 ASP Chi-restraints excluded: chain d residue 76 ILE Chi-restraints excluded: chain d residue 86 THR Chi-restraints excluded: chain d residue 149 THR Chi-restraints excluded: chain d residue 150 ILE Chi-restraints excluded: chain d residue 196 VAL Chi-restraints excluded: chain d residue 219 VAL Chi-restraints excluded: chain e residue 86 THR Chi-restraints excluded: chain e residue 150 ILE Chi-restraints excluded: chain e residue 208 ASP Chi-restraints excluded: chain e residue 210 ASP Chi-restraints excluded: chain f residue 70 ASP Chi-restraints excluded: chain f residue 118 VAL Chi-restraints excluded: chain f residue 187 LEU Chi-restraints excluded: chain f residue 196 VAL Chi-restraints excluded: chain f residue 219 VAL Chi-restraints excluded: chain g residue 86 THR Chi-restraints excluded: chain g residue 196 VAL Chi-restraints excluded: chain g residue 213 ILE Chi-restraints excluded: chain g residue 219 VAL Chi-restraints excluded: chain h residue 51 ARG Chi-restraints excluded: chain h residue 86 THR Chi-restraints excluded: chain h residue 102 LYS Chi-restraints excluded: chain h residue 183 LEU Chi-restraints excluded: chain h residue 196 VAL Chi-restraints excluded: chain i residue 48 ARG Chi-restraints excluded: chain i residue 70 ASP Chi-restraints excluded: chain i residue 104 GLU Chi-restraints excluded: chain j residue 70 ASP Chi-restraints excluded: chain j residue 102 LYS Chi-restraints excluded: chain j residue 149 THR Chi-restraints excluded: chain j residue 150 ILE Chi-restraints excluded: chain j residue 217 MET Chi-restraints excluded: chain k residue 71 MET Chi-restraints excluded: chain k residue 86 THR Chi-restraints excluded: chain k residue 196 VAL Chi-restraints excluded: chain l residue 72 MET Chi-restraints excluded: chain l residue 150 ILE Chi-restraints excluded: chain l residue 167 LEU Chi-restraints excluded: chain l residue 188 GLN Chi-restraints excluded: chain l residue 193 VAL Chi-restraints excluded: chain l residue 196 VAL Chi-restraints excluded: chain l residue 200 THR Chi-restraints excluded: chain m residue 51 ARG Chi-restraints excluded: chain m residue 72 MET Chi-restraints excluded: chain m residue 86 THR Chi-restraints excluded: chain m residue 118 VAL Chi-restraints excluded: chain m residue 196 VAL Chi-restraints excluded: chain n residue 196 VAL Chi-restraints excluded: chain n residue 219 VAL Chi-restraints excluded: chain o residue 70 ASP Chi-restraints excluded: chain o residue 104 GLU Chi-restraints excluded: chain o residue 150 ILE Chi-restraints excluded: chain o residue 187 LEU Chi-restraints excluded: chain o residue 193 VAL Chi-restraints excluded: chain o residue 196 VAL Chi-restraints excluded: chain p residue 86 THR Chi-restraints excluded: chain p residue 132 LYS Chi-restraints excluded: chain p residue 150 ILE Chi-restraints excluded: chain p residue 179 LYS Chi-restraints excluded: chain p residue 196 VAL Chi-restraints excluded: chain q residue 71 MET Chi-restraints excluded: chain q residue 118 VAL Chi-restraints excluded: chain q residue 150 ILE Chi-restraints excluded: chain q residue 187 LEU Chi-restraints excluded: chain q residue 196 VAL Chi-restraints excluded: chain q residue 219 VAL Chi-restraints excluded: chain r residue 71 MET Chi-restraints excluded: chain r residue 86 THR Chi-restraints excluded: chain r residue 183 LEU Chi-restraints excluded: chain r residue 217 MET Chi-restraints excluded: chain s residue 86 THR Chi-restraints excluded: chain s residue 109 SER Chi-restraints excluded: chain s residue 183 LEU Chi-restraints excluded: chain t residue 48 ARG Chi-restraints excluded: chain t residue 70 ASP Chi-restraints excluded: chain t residue 99 ARG Chi-restraints excluded: chain t residue 104 GLU Chi-restraints excluded: chain u residue 86 THR Chi-restraints excluded: chain u residue 150 ILE Chi-restraints excluded: chain u residue 208 ASP Chi-restraints excluded: chain u residue 210 ASP Chi-restraints excluded: chain v residue 70 ASP Chi-restraints excluded: chain v residue 118 VAL Chi-restraints excluded: chain v residue 187 LEU Chi-restraints excluded: chain v residue 196 VAL Chi-restraints excluded: chain v residue 219 VAL Chi-restraints excluded: chain w residue 86 THR Chi-restraints excluded: chain w residue 196 VAL Chi-restraints excluded: chain w residue 213 ILE Chi-restraints excluded: chain w residue 219 VAL Chi-restraints excluded: chain x residue 51 ARG Chi-restraints excluded: chain x residue 86 THR Chi-restraints excluded: chain x residue 102 LYS Chi-restraints excluded: chain x residue 183 LEU Chi-restraints excluded: chain x residue 196 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1140 random chunks: chunk 718 optimal weight: 0.8980 chunk 963 optimal weight: 2.9990 chunk 277 optimal weight: 2.9990 chunk 833 optimal weight: 3.9990 chunk 133 optimal weight: 5.9990 chunk 251 optimal weight: 7.9990 chunk 905 optimal weight: 2.9990 chunk 379 optimal weight: 0.0970 chunk 930 optimal weight: 2.9990 chunk 114 optimal weight: 10.0000 chunk 166 optimal weight: 3.9990 overall best weight: 1.9984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 152 GLN C 209 GLN D 148 HIS D 209 GLN H 46 ASN H 177 ASN I 152 GLN I 209 GLN K 177 ASN K 209 GLN L 177 ASN M 152 GLN M 209 GLN N 209 GLN P 46 ASN P 152 GLN P 220 GLN ** R 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 188 GLN ** R 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 195 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 177 ASN W 209 GLN X 188 GLN ** Y 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 46 ASN ** 2 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 188 GLN ** 2 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 195 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 209 GLN 6 148 HIS 8 152 GLN 9 209 GLN a 188 GLN ** b 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 177 ASN e 46 ASN f 209 GLN h 46 ASN j 46 ASN k 152 GLN k 209 GLN o 209 GLN q 177 ASN q 209 GLN r 177 ASN s 152 GLN s 177 ASN s 209 GLN u 46 ASN x 46 ASN Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3813 r_free = 0.3813 target = 0.154572 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3526 r_free = 0.3526 target = 0.131818 restraints weight = 113441.884| |-----------------------------------------------------------------------------| r_work (start): 0.3522 rms_B_bonded: 2.04 r_work: 0.3415 rms_B_bonded: 2.55 restraints_weight: 0.5000 r_work: 0.3277 rms_B_bonded: 4.29 restraints_weight: 0.2500 r_work (final): 0.3277 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8490 moved from start: 0.3801 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.098 96240 Z= 0.274 Angle : 0.593 8.732 131220 Z= 0.306 Chirality : 0.044 0.261 13980 Planarity : 0.005 0.050 17100 Dihedral : 6.138 57.350 12900 Min Nonbonded Distance : 2.186 Molprobity Statistics. All-atom Clashscore : 7.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.03 % Favored : 96.97 % Rotamer: Outliers : 2.89 % Allowed : 19.87 % Favored : 77.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -0.84 (0.08), residues: 11280 helix: None (None), residues: 0 sheet: -0.58 (0.07), residues: 5340 loop : -0.40 (0.08), residues: 5940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP o 184 HIS 0.007 0.001 HIS 3 157 PHE 0.017 0.001 PHE M 93 TYR 0.022 0.001 TYR o 160 ARG 0.005 0.000 ARG d 186 =============================================================================== Job complete usr+sys time: 68184.00 seconds wall clock time: 1172 minutes 12.32 seconds (70332.32 seconds total)