Starting phenix.real_space_refine on Sat Dec 16 00:04:32 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8axn_15702/12_2023/8axn_15702.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8axn_15702/12_2023/8axn_15702.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.34 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8axn_15702/12_2023/8axn_15702.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8axn_15702/12_2023/8axn_15702.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8axn_15702/12_2023/8axn_15702.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8axn_15702/12_2023/8axn_15702.pdb" } resolution = 3.34 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.007 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 208 5.16 5 C 60376 2.51 5 N 15800 2.21 5 O 18272 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "C ARG 161": "NH1" <-> "NH2" Residue "C ARG 208": "NH1" <-> "NH2" Residue "C TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 216": "NH1" <-> "NH2" Residue "C PHE 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 303": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 306": "NH1" <-> "NH2" Residue "C TYR 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 356": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 161": "NH1" <-> "NH2" Residue "B TYR 162": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 208": "NH1" <-> "NH2" Residue "B TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 216": "NH1" <-> "NH2" Residue "B PHE 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 306": "NH1" <-> "NH2" Residue "B PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 161": "NH1" <-> "NH2" Residue "A ARG 208": "NH1" <-> "NH2" Residue "A TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 216": "NH1" <-> "NH2" Residue "A PHE 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 306": "NH1" <-> "NH2" Residue "A PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 21": "NH1" <-> "NH2" Residue "a ARG 31": "NH1" <-> "NH2" Residue "a ARG 42": "NH1" <-> "NH2" Residue "a ARG 48": "NH1" <-> "NH2" Residue "a ARG 74": "NH1" <-> "NH2" Residue "a TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 83": "NH1" <-> "NH2" Residue "a TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ARG 51": "NH1" <-> "NH2" Residue "0 TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ARG 138": "NH1" <-> "NH2" Residue "0 PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 70": "NH1" <-> "NH2" Residue "1 ARG 138": "NH1" <-> "NH2" Residue "1 PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 21": "NH1" <-> "NH2" Residue "d ARG 31": "NH1" <-> "NH2" Residue "d ARG 42": "NH1" <-> "NH2" Residue "d ARG 48": "NH1" <-> "NH2" Residue "d ARG 74": "NH1" <-> "NH2" Residue "d TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 83": "NH1" <-> "NH2" Residue "d TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 21": "NH1" <-> "NH2" Residue "c ARG 31": "NH1" <-> "NH2" Residue "c ARG 42": "NH1" <-> "NH2" Residue "c ARG 48": "NH1" <-> "NH2" Residue "c ARG 74": "NH1" <-> "NH2" Residue "c TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 83": "NH1" <-> "NH2" Residue "c TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 137": "OE1" <-> "OE2" Residue "c PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 161": "NH1" <-> "NH2" Residue "S ARG 208": "NH1" <-> "NH2" Residue "S TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 216": "NH1" <-> "NH2" Residue "S PHE 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 306": "NH1" <-> "NH2" Residue "S PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 161": "NH1" <-> "NH2" Residue "P ARG 208": "NH1" <-> "NH2" Residue "P TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 216": "NH1" <-> "NH2" Residue "P PHE 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 303": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 306": "NH1" <-> "NH2" Residue "P PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 161": "NH1" <-> "NH2" Residue "M ARG 208": "NH1" <-> "NH2" Residue "M TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 216": "NH1" <-> "NH2" Residue "M PHE 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 303": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 306": "NH1" <-> "NH2" Residue "M PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 161": "NH1" <-> "NH2" Residue "J ARG 208": "NH1" <-> "NH2" Residue "J TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 216": "NH1" <-> "NH2" Residue "J PHE 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 303": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 306": "NH1" <-> "NH2" Residue "J PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 161": "NH1" <-> "NH2" Residue "G ARG 208": "NH1" <-> "NH2" Residue "G TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 216": "NH1" <-> "NH2" Residue "G PHE 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 306": "NH1" <-> "NH2" Residue "G PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 161": "NH1" <-> "NH2" Residue "D ARG 208": "NH1" <-> "NH2" Residue "D TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 216": "NH1" <-> "NH2" Residue "D PHE 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 306": "NH1" <-> "NH2" Residue "D PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 161": "NH1" <-> "NH2" Residue "U ARG 208": "NH1" <-> "NH2" Residue "U TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 216": "NH1" <-> "NH2" Residue "U PHE 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 306": "NH1" <-> "NH2" Residue "U PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 161": "NH1" <-> "NH2" Residue "T TYR 162": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 208": "NH1" <-> "NH2" Residue "T TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 216": "NH1" <-> "NH2" Residue "T PHE 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 306": "NH1" <-> "NH2" Residue "T PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 161": "NH1" <-> "NH2" Residue "Q TYR 162": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 208": "NH1" <-> "NH2" Residue "Q TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 216": "NH1" <-> "NH2" Residue "Q PHE 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 306": "NH1" <-> "NH2" Residue "Q PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 161": "NH1" <-> "NH2" Residue "N TYR 162": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 208": "NH1" <-> "NH2" Residue "N TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 216": "NH1" <-> "NH2" Residue "N PHE 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 306": "NH1" <-> "NH2" Residue "N PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 161": "NH1" <-> "NH2" Residue "K TYR 162": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 208": "NH1" <-> "NH2" Residue "K TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 216": "NH1" <-> "NH2" Residue "K PHE 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 306": "NH1" <-> "NH2" Residue "K PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 161": "NH1" <-> "NH2" Residue "H TYR 162": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 208": "NH1" <-> "NH2" Residue "H TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 216": "NH1" <-> "NH2" Residue "H PHE 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 306": "NH1" <-> "NH2" Residue "H PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 161": "NH1" <-> "NH2" Residue "E TYR 162": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 208": "NH1" <-> "NH2" Residue "E TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 216": "NH1" <-> "NH2" Residue "E PHE 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 306": "NH1" <-> "NH2" Residue "E PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 161": "NH1" <-> "NH2" Residue "V TYR 162": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 208": "NH1" <-> "NH2" Residue "V TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 216": "NH1" <-> "NH2" Residue "V PHE 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 306": "NH1" <-> "NH2" Residue "V PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 161": "NH1" <-> "NH2" Residue "R ARG 208": "NH1" <-> "NH2" Residue "R TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 216": "NH1" <-> "NH2" Residue "R PHE 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 306": "NH1" <-> "NH2" Residue "R TYR 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 356": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 161": "NH1" <-> "NH2" Residue "O ARG 208": "NH1" <-> "NH2" Residue "O TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 216": "NH1" <-> "NH2" Residue "O PHE 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 306": "NH1" <-> "NH2" Residue "O TYR 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 356": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 161": "NH1" <-> "NH2" Residue "L ARG 208": "NH1" <-> "NH2" Residue "L TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 216": "NH1" <-> "NH2" Residue "L PHE 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 306": "NH1" <-> "NH2" Residue "L TYR 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 356": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 161": "NH1" <-> "NH2" Residue "I ARG 208": "NH1" <-> "NH2" Residue "I TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 216": "NH1" <-> "NH2" Residue "I PHE 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 303": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 306": "NH1" <-> "NH2" Residue "I TYR 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 356": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 161": "NH1" <-> "NH2" Residue "F ARG 208": "NH1" <-> "NH2" Residue "F TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 216": "NH1" <-> "NH2" Residue "F PHE 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 306": "NH1" <-> "NH2" Residue "F TYR 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 356": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 161": "NH1" <-> "NH2" Residue "W ARG 208": "NH1" <-> "NH2" Residue "W TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 216": "NH1" <-> "NH2" Residue "W PHE 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 306": "NH1" <-> "NH2" Residue "W TYR 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 356": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 161": "NH1" <-> "NH2" Residue "X ARG 208": "NH1" <-> "NH2" Residue "X TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 216": "NH1" <-> "NH2" Residue "X PHE 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 306": "NH1" <-> "NH2" Residue "X TYR 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 356": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 21": "NH1" <-> "NH2" Residue "b ARG 31": "NH1" <-> "NH2" Residue "b ARG 42": "NH1" <-> "NH2" Residue "b ARG 48": "NH1" <-> "NH2" Residue "b ARG 74": "NH1" <-> "NH2" Residue "b TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 83": "NH1" <-> "NH2" Residue "b TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 21": "NH1" <-> "NH2" Residue "e ARG 31": "NH1" <-> "NH2" Residue "e ARG 42": "NH1" <-> "NH2" Residue "e ARG 48": "NH1" <-> "NH2" Residue "e ARG 74": "NH1" <-> "NH2" Residue "e TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 83": "NH1" <-> "NH2" Residue "e TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 21": "NH1" <-> "NH2" Residue "h ARG 31": "NH1" <-> "NH2" Residue "h ARG 42": "NH1" <-> "NH2" Residue "h ARG 48": "NH1" <-> "NH2" Residue "h ARG 74": "NH1" <-> "NH2" Residue "h TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 83": "NH1" <-> "NH2" Residue "h TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 21": "NH1" <-> "NH2" Residue "k ARG 31": "NH1" <-> "NH2" Residue "k ARG 42": "NH1" <-> "NH2" Residue "k ARG 48": "NH1" <-> "NH2" Residue "k ARG 74": "NH1" <-> "NH2" Residue "k TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 83": "NH1" <-> "NH2" Residue "k TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 21": "NH1" <-> "NH2" Residue "n ARG 31": "NH1" <-> "NH2" Residue "n ARG 42": "NH1" <-> "NH2" Residue "n ARG 48": "NH1" <-> "NH2" Residue "n ARG 74": "NH1" <-> "NH2" Residue "n TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 83": "NH1" <-> "NH2" Residue "n TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 21": "NH1" <-> "NH2" Residue "q ARG 31": "NH1" <-> "NH2" Residue "q ARG 42": "NH1" <-> "NH2" Residue "q ARG 48": "NH1" <-> "NH2" Residue "q ARG 74": "NH1" <-> "NH2" Residue "q TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 83": "NH1" <-> "NH2" Residue "q TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 21": "NH1" <-> "NH2" Residue "t ARG 31": "NH1" <-> "NH2" Residue "t ARG 42": "NH1" <-> "NH2" Residue "t ARG 48": "NH1" <-> "NH2" Residue "t ARG 74": "NH1" <-> "NH2" Residue "t TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 83": "NH1" <-> "NH2" Residue "t TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 21": "NH1" <-> "NH2" Residue "x ARG 31": "NH1" <-> "NH2" Residue "x ARG 42": "NH1" <-> "NH2" Residue "x ARG 48": "NH1" <-> "NH2" Residue "x ARG 74": "NH1" <-> "NH2" Residue "x TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 83": "NH1" <-> "NH2" Residue "x TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 21": "NH1" <-> "NH2" Residue "g ARG 31": "NH1" <-> "NH2" Residue "g ARG 42": "NH1" <-> "NH2" Residue "g ARG 48": "NH1" <-> "NH2" Residue "g ARG 74": "NH1" <-> "NH2" Residue "g TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 83": "NH1" <-> "NH2" Residue "g TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 21": "NH1" <-> "NH2" Residue "j ARG 31": "NH1" <-> "NH2" Residue "j ARG 42": "NH1" <-> "NH2" Residue "j ARG 48": "NH1" <-> "NH2" Residue "j ARG 74": "NH1" <-> "NH2" Residue "j TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 83": "NH1" <-> "NH2" Residue "j TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 21": "NH1" <-> "NH2" Residue "m ARG 31": "NH1" <-> "NH2" Residue "m ARG 42": "NH1" <-> "NH2" Residue "m ARG 48": "NH1" <-> "NH2" Residue "m ARG 74": "NH1" <-> "NH2" Residue "m TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 83": "NH1" <-> "NH2" Residue "m TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 21": "NH1" <-> "NH2" Residue "p ARG 31": "NH1" <-> "NH2" Residue "p ARG 42": "NH1" <-> "NH2" Residue "p ARG 48": "NH1" <-> "NH2" Residue "p ARG 74": "NH1" <-> "NH2" Residue "p TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 83": "NH1" <-> "NH2" Residue "p TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 21": "NH1" <-> "NH2" Residue "s ARG 31": "NH1" <-> "NH2" Residue "s ARG 42": "NH1" <-> "NH2" Residue "s ARG 48": "NH1" <-> "NH2" Residue "s ARG 74": "NH1" <-> "NH2" Residue "s TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 83": "NH1" <-> "NH2" Residue "s TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 21": "NH1" <-> "NH2" Residue "w ARG 31": "NH1" <-> "NH2" Residue "w ARG 42": "NH1" <-> "NH2" Residue "w ARG 48": "NH1" <-> "NH2" Residue "w ARG 74": "NH1" <-> "NH2" Residue "w TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 83": "NH1" <-> "NH2" Residue "w TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 21": "NH1" <-> "NH2" Residue "v ARG 31": "NH1" <-> "NH2" Residue "v ARG 42": "NH1" <-> "NH2" Residue "v ARG 48": "NH1" <-> "NH2" Residue "v ARG 74": "NH1" <-> "NH2" Residue "v TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 83": "NH1" <-> "NH2" Residue "v TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 137": "OE1" <-> "OE2" Residue "v PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 21": "NH1" <-> "NH2" Residue "u ARG 31": "NH1" <-> "NH2" Residue "u ARG 42": "NH1" <-> "NH2" Residue "u ARG 48": "NH1" <-> "NH2" Residue "u ARG 74": "NH1" <-> "NH2" Residue "u TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 83": "NH1" <-> "NH2" Residue "u TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 137": "OE1" <-> "OE2" Residue "u PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 21": "NH1" <-> "NH2" Residue "f ARG 31": "NH1" <-> "NH2" Residue "f ARG 42": "NH1" <-> "NH2" Residue "f ARG 48": "NH1" <-> "NH2" Residue "f ARG 74": "NH1" <-> "NH2" Residue "f TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 83": "NH1" <-> "NH2" Residue "f TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 137": "OE1" <-> "OE2" Residue "f PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 21": "NH1" <-> "NH2" Residue "i ARG 31": "NH1" <-> "NH2" Residue "i ARG 42": "NH1" <-> "NH2" Residue "i ARG 48": "NH1" <-> "NH2" Residue "i ARG 74": "NH1" <-> "NH2" Residue "i TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 83": "NH1" <-> "NH2" Residue "i TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 137": "OE1" <-> "OE2" Residue "i PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 21": "NH1" <-> "NH2" Residue "l ARG 31": "NH1" <-> "NH2" Residue "l ARG 42": "NH1" <-> "NH2" Residue "l ARG 48": "NH1" <-> "NH2" Residue "l ARG 74": "NH1" <-> "NH2" Residue "l TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 83": "NH1" <-> "NH2" Residue "l TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 137": "OE1" <-> "OE2" Residue "l PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 21": "NH1" <-> "NH2" Residue "o ARG 31": "NH1" <-> "NH2" Residue "o ARG 42": "NH1" <-> "NH2" Residue "o ARG 48": "NH1" <-> "NH2" Residue "o ARG 74": "NH1" <-> "NH2" Residue "o TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 83": "NH1" <-> "NH2" Residue "o TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 137": "OE1" <-> "OE2" Residue "o PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 21": "NH1" <-> "NH2" Residue "r ARG 31": "NH1" <-> "NH2" Residue "r ARG 42": "NH1" <-> "NH2" Residue "r ARG 48": "NH1" <-> "NH2" Residue "r ARG 74": "NH1" <-> "NH2" Residue "r TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 83": "NH1" <-> "NH2" Residue "r TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 137": "OE1" <-> "OE2" Residue "r PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a0 PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a0 ARG 51": "NH1" <-> "NH2" Residue "a0 TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a0 ARG 138": "NH1" <-> "NH2" Residue "a0 PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 51": "NH1" <-> "NH2" Residue "Y TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 138": "NH1" <-> "NH2" Residue "Y PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 51": "NH1" <-> "NH2" Residue "Z TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 138": "NH1" <-> "NH2" Residue "Z PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 51": "NH1" <-> "NH2" Residue "2 TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 138": "NH1" <-> "NH2" Residue "2 PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 51": "NH1" <-> "NH2" Residue "4 TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 138": "NH1" <-> "NH2" Residue "4 PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 51": "NH1" <-> "NH2" Residue "6 TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 138": "NH1" <-> "NH2" Residue "6 PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 51": "NH1" <-> "NH2" Residue "8 TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 138": "NH1" <-> "NH2" Residue "8 PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b0 PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b0 TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b0 ARG 70": "NH1" <-> "NH2" Residue "b0 ARG 138": "NH1" <-> "NH2" Residue "b0 PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ARG 70": "NH1" <-> "NH2" Residue "y ARG 138": "NH1" <-> "NH2" Residue "y PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ARG 70": "NH1" <-> "NH2" Residue "z ARG 138": "NH1" <-> "NH2" Residue "z PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 70": "NH1" <-> "NH2" Residue "3 ARG 138": "NH1" <-> "NH2" Residue "3 PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 70": "NH1" <-> "NH2" Residue "5 ARG 138": "NH1" <-> "NH2" Residue "5 PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ARG 70": "NH1" <-> "NH2" Residue "7 ARG 138": "NH1" <-> "NH2" Residue "7 PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ARG 70": "NH1" <-> "NH2" Residue "9 ARG 138": "NH1" <-> "NH2" Residue "9 PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.23s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/chem_data/mon_lib" Total number of atoms: 94656 Number of models: 1 Model: "" Number of chains: 64 Chain: "C" Number of atoms: 1734 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1734 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 2, 'TRANS': 208} Chain: "B" Number of atoms: 1805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1805 Classifications: {'peptide': 218} Link IDs: {'PTRANS': 2, 'TRANS': 215} Chain: "A" Number of atoms: 1805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1805 Classifications: {'peptide': 218} Link IDs: {'PTRANS': 2, 'TRANS': 215} Chain: "a" Number of atoms: 1428 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1428 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 8, 'TRANS': 171} Chain: "0" Number of atoms: 1102 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1102 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 5, 'TRANS': 132} Chain: "1" Number of atoms: 1102 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1102 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 5, 'TRANS': 132} Chain: "d" Number of atoms: 1428 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1428 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 8, 'TRANS': 171} Chain: "c" Number of atoms: 1428 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1428 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 8, 'TRANS': 171} Chain: "S" Number of atoms: 1805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1805 Classifications: {'peptide': 218} Link IDs: {'PTRANS': 2, 'TRANS': 215} Chain: "P" Number of atoms: 1805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1805 Classifications: {'peptide': 218} Link IDs: {'PTRANS': 2, 'TRANS': 215} Chain: "M" Number of atoms: 1805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1805 Classifications: {'peptide': 218} Link IDs: {'PTRANS': 2, 'TRANS': 215} Chain: "J" Number of atoms: 1805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1805 Classifications: {'peptide': 218} Link IDs: {'PTRANS': 2, 'TRANS': 215} Chain: "G" Number of atoms: 1805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1805 Classifications: {'peptide': 218} Link IDs: {'PTRANS': 2, 'TRANS': 215} Chain: "D" Number of atoms: 1805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1805 Classifications: {'peptide': 218} Link IDs: {'PTRANS': 2, 'TRANS': 215} Chain: "U" Number of atoms: 1805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1805 Classifications: {'peptide': 218} Link IDs: {'PTRANS': 2, 'TRANS': 215} Chain: "T" Number of atoms: 1805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1805 Classifications: {'peptide': 218} Link IDs: {'PTRANS': 2, 'TRANS': 215} Chain: "Q" Number of atoms: 1805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1805 Classifications: {'peptide': 218} Link IDs: {'PTRANS': 2, 'TRANS': 215} Chain: "N" Number of atoms: 1805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1805 Classifications: {'peptide': 218} Link IDs: {'PTRANS': 2, 'TRANS': 215} Chain: "K" Number of atoms: 1805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1805 Classifications: {'peptide': 218} Link IDs: {'PTRANS': 2, 'TRANS': 215} Chain: "H" Number of atoms: 1805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1805 Classifications: {'peptide': 218} Link IDs: {'PTRANS': 2, 'TRANS': 215} Chain: "E" Number of atoms: 1805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1805 Classifications: {'peptide': 218} Link IDs: {'PTRANS': 2, 'TRANS': 215} Chain: "V" Number of atoms: 1805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1805 Classifications: {'peptide': 218} Link IDs: {'PTRANS': 2, 'TRANS': 215} Chain: "R" Number of atoms: 1734 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1734 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 2, 'TRANS': 208} Chain: "O" Number of atoms: 1734 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1734 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 2, 'TRANS': 208} Chain: "L" Number of atoms: 1734 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1734 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 2, 'TRANS': 208} Chain: "I" Number of atoms: 1734 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1734 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 2, 'TRANS': 208} Chain: "F" Number of atoms: 1734 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1734 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 2, 'TRANS': 208} Chain: "W" Number of atoms: 1734 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1734 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 2, 'TRANS': 208} Chain: "X" Number of atoms: 1734 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1734 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 2, 'TRANS': 208} Chain: "b" Number of atoms: 1428 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1428 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 8, 'TRANS': 171} Chain: "e" Number of atoms: 1428 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1428 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 8, 'TRANS': 171} Chain: "h" Number of atoms: 1428 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1428 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 8, 'TRANS': 171} Chain: "k" Number of atoms: 1428 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1428 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 8, 'TRANS': 171} Chain: "n" Number of atoms: 1428 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1428 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 8, 'TRANS': 171} Chain: "q" Number of atoms: 1428 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1428 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 8, 'TRANS': 171} Chain: "t" Number of atoms: 1428 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1428 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 8, 'TRANS': 171} Chain: "x" Number of atoms: 1428 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1428 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 8, 'TRANS': 171} Chain: "g" Number of atoms: 1428 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1428 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 8, 'TRANS': 171} Chain: "j" Number of atoms: 1428 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1428 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 8, 'TRANS': 171} Chain: "m" Number of atoms: 1428 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1428 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 8, 'TRANS': 171} Chain: "p" Number of atoms: 1428 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1428 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 8, 'TRANS': 171} Chain: "s" Number of atoms: 1428 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1428 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 8, 'TRANS': 171} Chain: "w" Number of atoms: 1428 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1428 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 8, 'TRANS': 171} Chain: "v" Number of atoms: 1428 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1428 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 8, 'TRANS': 171} Chain: "u" Number of atoms: 1428 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1428 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 8, 'TRANS': 171} Chain: "f" Number of atoms: 1428 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1428 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 8, 'TRANS': 171} Chain: "i" Number of atoms: 1428 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1428 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 8, 'TRANS': 171} Chain: "l" Number of atoms: 1428 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1428 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 8, 'TRANS': 171} Chain: "o" Number of atoms: 1428 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1428 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 8, 'TRANS': 171} Chain: "r" Number of atoms: 1428 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1428 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 8, 'TRANS': 171} Chain: "a0" Number of atoms: 1102 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1102 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 5, 'TRANS': 132} Chain: "Y" Number of atoms: 1102 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1102 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 5, 'TRANS': 132} Chain: "Z" Number of atoms: 1102 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1102 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 5, 'TRANS': 132} Chain: "2" Number of atoms: 1102 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1102 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 5, 'TRANS': 132} Chain: "4" Number of atoms: 1102 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1102 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 5, 'TRANS': 132} Chain: "6" Number of atoms: 1102 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1102 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 5, 'TRANS': 132} Chain: "8" Number of atoms: 1102 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1102 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 5, 'TRANS': 132} Chain: "b0" Number of atoms: 1102 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1102 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 5, 'TRANS': 132} Chain: "y" Number of atoms: 1102 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1102 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 5, 'TRANS': 132} Chain: "z" Number of atoms: 1102 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1102 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 5, 'TRANS': 132} Chain: "3" Number of atoms: 1102 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1102 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 5, 'TRANS': 132} Chain: "5" Number of atoms: 1102 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1102 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 5, 'TRANS': 132} Chain: "7" Number of atoms: 1102 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1102 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 5, 'TRANS': 132} Chain: "9" Number of atoms: 1102 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1102 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 5, 'TRANS': 132} Time building chain proxies: 34.79, per 1000 atoms: 0.37 Number of scatterers: 94656 At special positions: 0 Unit cell: (255.983, 255.983, 143.904, 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 208 16.00 O 18272 8.00 N 15800 7.00 C 60376 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=24, symmetry=0 Simple disulfide: pdb=" SG CYS C 170 " - pdb=" SG CYS C 196 " distance=2.03 Simple disulfide: pdb=" SG CYS B 170 " - pdb=" SG CYS B 196 " distance=2.03 Simple disulfide: pdb=" SG CYS A 170 " - pdb=" SG CYS A 196 " distance=2.03 Simple disulfide: pdb=" SG CYS S 170 " - pdb=" SG CYS S 196 " distance=2.03 Simple disulfide: pdb=" SG CYS P 170 " - pdb=" SG CYS P 196 " distance=2.03 Simple disulfide: pdb=" SG CYS M 170 " - pdb=" SG CYS M 196 " distance=2.03 Simple disulfide: pdb=" SG CYS J 170 " - pdb=" SG CYS J 196 " distance=2.03 Simple disulfide: pdb=" SG CYS G 170 " - pdb=" SG CYS G 196 " distance=2.03 Simple disulfide: pdb=" SG CYS D 170 " - pdb=" SG CYS D 196 " distance=2.03 Simple disulfide: pdb=" SG CYS U 170 " - pdb=" SG CYS U 196 " distance=2.03 Simple disulfide: pdb=" SG CYS T 170 " - pdb=" SG CYS T 196 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 170 " - pdb=" SG CYS Q 196 " distance=2.03 Simple disulfide: pdb=" SG CYS N 170 " - pdb=" SG CYS N 196 " distance=2.03 Simple disulfide: pdb=" SG CYS K 170 " - pdb=" SG CYS K 196 " distance=2.03 Simple disulfide: pdb=" SG CYS H 170 " - pdb=" SG CYS H 196 " distance=2.03 Simple disulfide: pdb=" SG CYS E 170 " - pdb=" SG CYS E 196 " distance=2.03 Simple disulfide: pdb=" SG CYS V 170 " - pdb=" SG CYS V 196 " distance=2.03 Simple disulfide: pdb=" SG CYS R 170 " - pdb=" SG CYS R 196 " distance=2.03 Simple disulfide: pdb=" SG CYS O 170 " - pdb=" SG CYS O 196 " distance=2.03 Simple disulfide: pdb=" SG CYS L 170 " - pdb=" SG CYS L 196 " distance=2.03 Simple disulfide: pdb=" SG CYS I 170 " - pdb=" SG CYS I 196 " distance=2.03 Simple disulfide: pdb=" SG CYS F 170 " - pdb=" SG CYS F 196 " distance=2.03 Simple disulfide: pdb=" SG CYS W 170 " - pdb=" SG CYS W 196 " distance=2.03 Simple disulfide: pdb=" SG CYS X 170 " - pdb=" SG CYS X 196 " distance=2.03 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: 25.65 Conformation dependent library (CDL) restraints added in 12.0 seconds 23152 Ramachandran restraints generated. 11576 Oldfield, 0 Emsley, 11576 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 22560 Finding SS restraints... Secondary structure from input PDB file: 417 helices and 153 sheets defined 42.4% alpha, 20.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 7.33 Creating SS restraints... Processing helix chain 'C' and resid 153 through 158 removed outlier: 3.812A pdb=" N ILE C 157 " --> pdb=" O ILE C 153 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ASP C 158 " --> pdb=" O ALA C 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 153 through 158' Processing helix chain 'C' and resid 177 through 192 removed outlier: 3.715A pdb=" N GLY C 192 " --> pdb=" O LEU C 188 " (cutoff:3.500A) Processing helix chain 'C' and resid 201 through 217 Processing helix chain 'C' and resid 246 through 261 Processing helix chain 'C' and resid 273 through 288 Processing helix chain 'C' and resid 310 through 329 Processing helix chain 'C' and resid 349 through 353 removed outlier: 3.870A pdb=" N SER C 352 " --> pdb=" O TYR C 349 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N LYS C 353 " --> pdb=" O LEU C 350 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 349 through 353' Processing helix chain 'B' and resid 177 through 192 removed outlier: 3.683A pdb=" N GLY B 192 " --> pdb=" O LEU B 188 " (cutoff:3.500A) Processing helix chain 'B' and resid 201 through 217 Processing helix chain 'B' and resid 246 through 261 Processing helix chain 'B' and resid 273 through 288 Processing helix chain 'B' and resid 310 through 329 Processing helix chain 'A' and resid 153 through 157 removed outlier: 3.571A pdb=" N ILE A 156 " --> pdb=" O ILE A 153 " (cutoff:3.500A) Processing helix chain 'A' and resid 177 through 192 removed outlier: 3.618A pdb=" N GLY A 192 " --> pdb=" O LEU A 188 " (cutoff:3.500A) Processing helix chain 'A' and resid 201 through 217 Processing helix chain 'A' and resid 246 through 261 Processing helix chain 'A' and resid 273 through 288 Processing helix chain 'A' and resid 310 through 329 Processing helix chain 'a' and resid 29 through 43 Processing helix chain 'a' and resid 65 through 77 Processing helix chain 'a' and resid 85 through 90 removed outlier: 3.624A pdb=" N MET a 89 " --> pdb=" O ASP a 85 " (cutoff:3.500A) Processing helix chain 'a' and resid 98 through 119 Processing helix chain 'a' and resid 120 through 122 No H-bonds generated for 'chain 'a' and resid 120 through 122' Processing helix chain 'a' and resid 161 through 172 Processing helix chain 'a' and resid 178 through 180 No H-bonds generated for 'chain 'a' and resid 178 through 180' Processing helix chain 'a' and resid 192 through 196 removed outlier: 4.068A pdb=" N THR a 195 " --> pdb=" O TYR a 192 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ASN a 196 " --> pdb=" O VAL a 193 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 192 through 196' Processing helix chain '0' and resid 45 through 57 Processing helix chain '0' and resid 65 through 68 removed outlier: 3.766A pdb=" N LYS 0 68 " --> pdb=" O GLN 0 65 " (cutoff:3.500A) No H-bonds generated for 'chain '0' and resid 65 through 68' Processing helix chain '0' and resid 79 through 92 removed outlier: 3.655A pdb=" N MET 0 83 " --> pdb=" O ASN 0 79 " (cutoff:3.500A) Processing helix chain '0' and resid 108 through 110 No H-bonds generated for 'chain '0' and resid 108 through 110' Processing helix chain '0' and resid 121 through 132 Processing helix chain '0' and resid 155 through 168 Processing helix chain '1' and resid 45 through 57 Processing helix chain '1' and resid 79 through 92 removed outlier: 3.722A pdb=" N MET 1 83 " --> pdb=" O ASN 1 79 " (cutoff:3.500A) Processing helix chain '1' and resid 108 through 110 No H-bonds generated for 'chain '1' and resid 108 through 110' Processing helix chain '1' and resid 121 through 132 Processing helix chain '1' and resid 155 through 168 Processing helix chain 'd' and resid 29 through 43 Processing helix chain 'd' and resid 65 through 77 Processing helix chain 'd' and resid 85 through 90 removed outlier: 3.670A pdb=" N MET d 89 " --> pdb=" O ASP d 85 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N PHE d 90 " --> pdb=" O ILE d 86 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 85 through 90' Processing helix chain 'd' and resid 98 through 119 Processing helix chain 'd' and resid 120 through 122 No H-bonds generated for 'chain 'd' and resid 120 through 122' Processing helix chain 'd' and resid 161 through 172 Processing helix chain 'd' and resid 178 through 180 No H-bonds generated for 'chain 'd' and resid 178 through 180' Processing helix chain 'd' and resid 192 through 196 removed outlier: 3.996A pdb=" N THR d 195 " --> pdb=" O TYR d 192 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N ASN d 196 " --> pdb=" O VAL d 193 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 192 through 196' Processing helix chain 'c' and resid 29 through 43 Processing helix chain 'c' and resid 65 through 77 Processing helix chain 'c' and resid 85 through 90 removed outlier: 3.632A pdb=" N MET c 89 " --> pdb=" O ASP c 85 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N PHE c 90 " --> pdb=" O ILE c 86 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 85 through 90' Processing helix chain 'c' and resid 98 through 119 Processing helix chain 'c' and resid 120 through 122 No H-bonds generated for 'chain 'c' and resid 120 through 122' Processing helix chain 'c' and resid 161 through 172 Processing helix chain 'c' and resid 178 through 180 No H-bonds generated for 'chain 'c' and resid 178 through 180' Processing helix chain 'S' and resid 153 through 157 removed outlier: 3.571A pdb=" N ILE S 156 " --> pdb=" O ILE S 153 " (cutoff:3.500A) Processing helix chain 'S' and resid 177 through 192 removed outlier: 3.618A pdb=" N GLY S 192 " --> pdb=" O LEU S 188 " (cutoff:3.500A) Processing helix chain 'S' and resid 201 through 217 Processing helix chain 'S' and resid 246 through 261 Processing helix chain 'S' and resid 273 through 288 Processing helix chain 'S' and resid 310 through 329 Processing helix chain 'P' and resid 153 through 157 removed outlier: 3.570A pdb=" N ILE P 156 " --> pdb=" O ILE P 153 " (cutoff:3.500A) Processing helix chain 'P' and resid 177 through 192 removed outlier: 3.618A pdb=" N GLY P 192 " --> pdb=" O LEU P 188 " (cutoff:3.500A) Processing helix chain 'P' and resid 201 through 217 Processing helix chain 'P' and resid 246 through 261 Processing helix chain 'P' and resid 273 through 288 Processing helix chain 'P' and resid 310 through 329 Processing helix chain 'M' and resid 153 through 157 removed outlier: 3.571A pdb=" N ILE M 156 " --> pdb=" O ILE M 153 " (cutoff:3.500A) Processing helix chain 'M' and resid 177 through 192 removed outlier: 3.619A pdb=" N GLY M 192 " --> pdb=" O LEU M 188 " (cutoff:3.500A) Processing helix chain 'M' and resid 201 through 217 Processing helix chain 'M' and resid 246 through 261 Processing helix chain 'M' and resid 273 through 288 Processing helix chain 'M' and resid 310 through 329 Processing helix chain 'J' and resid 153 through 157 removed outlier: 3.571A pdb=" N ILE J 156 " --> pdb=" O ILE J 153 " (cutoff:3.500A) Processing helix chain 'J' and resid 177 through 192 removed outlier: 3.618A pdb=" N GLY J 192 " --> pdb=" O LEU J 188 " (cutoff:3.500A) Processing helix chain 'J' and resid 201 through 217 Processing helix chain 'J' and resid 246 through 261 Processing helix chain 'J' and resid 273 through 288 Processing helix chain 'J' and resid 310 through 329 Processing helix chain 'G' and resid 153 through 157 removed outlier: 3.572A pdb=" N ILE G 156 " --> pdb=" O ILE G 153 " (cutoff:3.500A) Processing helix chain 'G' and resid 177 through 192 removed outlier: 3.618A pdb=" N GLY G 192 " --> pdb=" O LEU G 188 " (cutoff:3.500A) Processing helix chain 'G' and resid 201 through 217 Processing helix chain 'G' and resid 246 through 261 Processing helix chain 'G' and resid 273 through 288 Processing helix chain 'G' and resid 310 through 329 Processing helix chain 'D' and resid 153 through 157 removed outlier: 3.570A pdb=" N ILE D 156 " --> pdb=" O ILE D 153 " (cutoff:3.500A) Processing helix chain 'D' and resid 177 through 192 removed outlier: 3.618A pdb=" N GLY D 192 " --> pdb=" O LEU D 188 " (cutoff:3.500A) Processing helix chain 'D' and resid 201 through 217 Processing helix chain 'D' and resid 246 through 261 Processing helix chain 'D' and resid 273 through 288 Processing helix chain 'D' and resid 310 through 329 Processing helix chain 'U' and resid 153 through 157 removed outlier: 3.571A pdb=" N ILE U 156 " --> pdb=" O ILE U 153 " (cutoff:3.500A) Processing helix chain 'U' and resid 177 through 192 removed outlier: 3.618A pdb=" N GLY U 192 " --> pdb=" O LEU U 188 " (cutoff:3.500A) Processing helix chain 'U' and resid 201 through 217 Processing helix chain 'U' and resid 246 through 261 Processing helix chain 'U' and resid 273 through 288 Processing helix chain 'U' and resid 310 through 329 Processing helix chain 'T' and resid 177 through 192 removed outlier: 3.684A pdb=" N GLY T 192 " --> pdb=" O LEU T 188 " (cutoff:3.500A) Processing helix chain 'T' and resid 201 through 217 Processing helix chain 'T' and resid 246 through 261 Processing helix chain 'T' and resid 273 through 288 Processing helix chain 'T' and resid 310 through 329 Processing helix chain 'Q' and resid 177 through 192 removed outlier: 3.684A pdb=" N GLY Q 192 " --> pdb=" O LEU Q 188 " (cutoff:3.500A) Processing helix chain 'Q' and resid 201 through 217 Processing helix chain 'Q' and resid 246 through 261 Processing helix chain 'Q' and resid 273 through 288 Processing helix chain 'Q' and resid 310 through 329 Processing helix chain 'N' and resid 177 through 192 removed outlier: 3.684A pdb=" N GLY N 192 " --> pdb=" O LEU N 188 " (cutoff:3.500A) Processing helix chain 'N' and resid 201 through 217 Processing helix chain 'N' and resid 246 through 261 Processing helix chain 'N' and resid 273 through 288 Processing helix chain 'N' and resid 310 through 329 Processing helix chain 'K' and resid 177 through 192 removed outlier: 3.684A pdb=" N GLY K 192 " --> pdb=" O LEU K 188 " (cutoff:3.500A) Processing helix chain 'K' and resid 201 through 217 Processing helix chain 'K' and resid 246 through 261 Processing helix chain 'K' and resid 273 through 288 Processing helix chain 'K' and resid 310 through 329 Processing helix chain 'H' and resid 177 through 192 removed outlier: 3.683A pdb=" N GLY H 192 " --> pdb=" O LEU H 188 " (cutoff:3.500A) Processing helix chain 'H' and resid 201 through 217 Processing helix chain 'H' and resid 246 through 261 Processing helix chain 'H' and resid 273 through 288 Processing helix chain 'H' and resid 310 through 329 Processing helix chain 'E' and resid 177 through 192 removed outlier: 3.684A pdb=" N GLY E 192 " --> pdb=" O LEU E 188 " (cutoff:3.500A) Processing helix chain 'E' and resid 201 through 217 Processing helix chain 'E' and resid 246 through 261 Processing helix chain 'E' and resid 273 through 288 Processing helix chain 'E' and resid 310 through 329 Processing helix chain 'V' and resid 177 through 192 removed outlier: 3.684A pdb=" N GLY V 192 " --> pdb=" O LEU V 188 " (cutoff:3.500A) Processing helix chain 'V' and resid 201 through 217 Processing helix chain 'V' and resid 246 through 261 Processing helix chain 'V' and resid 273 through 288 Processing helix chain 'V' and resid 310 through 329 Processing helix chain 'R' and resid 153 through 158 removed outlier: 3.812A pdb=" N ILE R 157 " --> pdb=" O ILE R 153 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ASP R 158 " --> pdb=" O ALA R 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 153 through 158' Processing helix chain 'R' and resid 177 through 192 removed outlier: 3.714A pdb=" N GLY R 192 " --> pdb=" O LEU R 188 " (cutoff:3.500A) Processing helix chain 'R' and resid 201 through 217 Processing helix chain 'R' and resid 246 through 261 Processing helix chain 'R' and resid 273 through 288 Processing helix chain 'R' and resid 310 through 329 Processing helix chain 'R' and resid 349 through 353 removed outlier: 3.870A pdb=" N SER R 352 " --> pdb=" O TYR R 349 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N LYS R 353 " --> pdb=" O LEU R 350 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 349 through 353' Processing helix chain 'O' and resid 153 through 158 removed outlier: 3.811A pdb=" N ILE O 157 " --> pdb=" O ILE O 153 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ASP O 158 " --> pdb=" O ALA O 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 153 through 158' Processing helix chain 'O' and resid 177 through 192 removed outlier: 3.714A pdb=" N GLY O 192 " --> pdb=" O LEU O 188 " (cutoff:3.500A) Processing helix chain 'O' and resid 201 through 217 Processing helix chain 'O' and resid 246 through 261 Processing helix chain 'O' and resid 273 through 288 Processing helix chain 'O' and resid 310 through 329 Processing helix chain 'O' and resid 349 through 353 removed outlier: 3.870A pdb=" N SER O 352 " --> pdb=" O TYR O 349 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N LYS O 353 " --> pdb=" O LEU O 350 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 349 through 353' Processing helix chain 'L' and resid 153 through 158 removed outlier: 3.812A pdb=" N ILE L 157 " --> pdb=" O ILE L 153 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ASP L 158 " --> pdb=" O ALA L 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 153 through 158' Processing helix chain 'L' and resid 177 through 192 removed outlier: 3.714A pdb=" N GLY L 192 " --> pdb=" O LEU L 188 " (cutoff:3.500A) Processing helix chain 'L' and resid 201 through 217 Processing helix chain 'L' and resid 246 through 261 Processing helix chain 'L' and resid 273 through 288 Processing helix chain 'L' and resid 310 through 329 Processing helix chain 'L' and resid 349 through 353 removed outlier: 3.870A pdb=" N SER L 352 " --> pdb=" O TYR L 349 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N LYS L 353 " --> pdb=" O LEU L 350 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 349 through 353' Processing helix chain 'I' and resid 153 through 158 removed outlier: 3.812A pdb=" N ILE I 157 " --> pdb=" O ILE I 153 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ASP I 158 " --> pdb=" O ALA I 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 153 through 158' Processing helix chain 'I' and resid 177 through 192 removed outlier: 3.714A pdb=" N GLY I 192 " --> pdb=" O LEU I 188 " (cutoff:3.500A) Processing helix chain 'I' and resid 201 through 217 Processing helix chain 'I' and resid 246 through 261 Processing helix chain 'I' and resid 273 through 288 Processing helix chain 'I' and resid 310 through 329 Processing helix chain 'I' and resid 349 through 353 removed outlier: 3.871A pdb=" N SER I 352 " --> pdb=" O TYR I 349 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N LYS I 353 " --> pdb=" O LEU I 350 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 349 through 353' Processing helix chain 'F' and resid 153 through 158 removed outlier: 3.812A pdb=" N ILE F 157 " --> pdb=" O ILE F 153 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ASP F 158 " --> pdb=" O ALA F 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 153 through 158' Processing helix chain 'F' and resid 177 through 192 removed outlier: 3.715A pdb=" N GLY F 192 " --> pdb=" O LEU F 188 " (cutoff:3.500A) Processing helix chain 'F' and resid 201 through 217 Processing helix chain 'F' and resid 246 through 261 Processing helix chain 'F' and resid 273 through 288 Processing helix chain 'F' and resid 310 through 329 Processing helix chain 'F' and resid 349 through 353 removed outlier: 3.870A pdb=" N SER F 352 " --> pdb=" O TYR F 349 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N LYS F 353 " --> pdb=" O LEU F 350 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 349 through 353' Processing helix chain 'W' and resid 153 through 158 removed outlier: 3.812A pdb=" N ILE W 157 " --> pdb=" O ILE W 153 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ASP W 158 " --> pdb=" O ALA W 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 153 through 158' Processing helix chain 'W' and resid 177 through 192 removed outlier: 3.715A pdb=" N GLY W 192 " --> pdb=" O LEU W 188 " (cutoff:3.500A) Processing helix chain 'W' and resid 201 through 217 Processing helix chain 'W' and resid 246 through 261 Processing helix chain 'W' and resid 273 through 288 Processing helix chain 'W' and resid 310 through 329 Processing helix chain 'W' and resid 349 through 353 removed outlier: 3.871A pdb=" N SER W 352 " --> pdb=" O TYR W 349 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N LYS W 353 " --> pdb=" O LEU W 350 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 349 through 353' Processing helix chain 'X' and resid 153 through 158 removed outlier: 3.812A pdb=" N ILE X 157 " --> pdb=" O ILE X 153 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ASP X 158 " --> pdb=" O ALA X 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 153 through 158' Processing helix chain 'X' and resid 177 through 192 removed outlier: 3.715A pdb=" N GLY X 192 " --> pdb=" O LEU X 188 " (cutoff:3.500A) Processing helix chain 'X' and resid 201 through 217 Processing helix chain 'X' and resid 246 through 261 Processing helix chain 'X' and resid 273 through 288 Processing helix chain 'X' and resid 310 through 329 Processing helix chain 'X' and resid 349 through 353 removed outlier: 3.870A pdb=" N SER X 352 " --> pdb=" O TYR X 349 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N LYS X 353 " --> pdb=" O LEU X 350 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 349 through 353' Processing helix chain 'b' and resid 29 through 43 Processing helix chain 'b' and resid 65 through 77 Processing helix chain 'b' and resid 85 through 90 removed outlier: 3.624A pdb=" N MET b 89 " --> pdb=" O ASP b 85 " (cutoff:3.500A) Processing helix chain 'b' and resid 98 through 119 Processing helix chain 'b' and resid 120 through 122 No H-bonds generated for 'chain 'b' and resid 120 through 122' Processing helix chain 'b' and resid 161 through 172 Processing helix chain 'b' and resid 178 through 180 No H-bonds generated for 'chain 'b' and resid 178 through 180' Processing helix chain 'b' and resid 192 through 196 removed outlier: 4.068A pdb=" N THR b 195 " --> pdb=" O TYR b 192 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N ASN b 196 " --> pdb=" O VAL b 193 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 192 through 196' Processing helix chain 'e' and resid 29 through 43 Processing helix chain 'e' and resid 65 through 77 Processing helix chain 'e' and resid 85 through 90 removed outlier: 3.624A pdb=" N MET e 89 " --> pdb=" O ASP e 85 " (cutoff:3.500A) Processing helix chain 'e' and resid 98 through 119 Processing helix chain 'e' and resid 120 through 122 No H-bonds generated for 'chain 'e' and resid 120 through 122' Processing helix chain 'e' and resid 161 through 172 Processing helix chain 'e' and resid 178 through 180 No H-bonds generated for 'chain 'e' and resid 178 through 180' Processing helix chain 'e' and resid 192 through 196 removed outlier: 4.067A pdb=" N THR e 195 " --> pdb=" O TYR e 192 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ASN e 196 " --> pdb=" O VAL e 193 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 192 through 196' Processing helix chain 'h' and resid 29 through 43 Processing helix chain 'h' and resid 65 through 77 Processing helix chain 'h' and resid 85 through 90 removed outlier: 3.623A pdb=" N MET h 89 " --> pdb=" O ASP h 85 " (cutoff:3.500A) Processing helix chain 'h' and resid 98 through 119 Processing helix chain 'h' and resid 120 through 122 No H-bonds generated for 'chain 'h' and resid 120 through 122' Processing helix chain 'h' and resid 161 through 172 Processing helix chain 'h' and resid 178 through 180 No H-bonds generated for 'chain 'h' and resid 178 through 180' Processing helix chain 'h' and resid 192 through 196 removed outlier: 4.067A pdb=" N THR h 195 " --> pdb=" O TYR h 192 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ASN h 196 " --> pdb=" O VAL h 193 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 192 through 196' Processing helix chain 'k' and resid 29 through 43 Processing helix chain 'k' and resid 65 through 77 Processing helix chain 'k' and resid 85 through 90 removed outlier: 3.623A pdb=" N MET k 89 " --> pdb=" O ASP k 85 " (cutoff:3.500A) Processing helix chain 'k' and resid 98 through 119 Processing helix chain 'k' and resid 120 through 122 No H-bonds generated for 'chain 'k' and resid 120 through 122' Processing helix chain 'k' and resid 161 through 172 Processing helix chain 'k' and resid 178 through 180 No H-bonds generated for 'chain 'k' and resid 178 through 180' Processing helix chain 'k' and resid 192 through 196 removed outlier: 4.068A pdb=" N THR k 195 " --> pdb=" O TYR k 192 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ASN k 196 " --> pdb=" O VAL k 193 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 192 through 196' Processing helix chain 'n' and resid 29 through 43 Processing helix chain 'n' and resid 65 through 77 Processing helix chain 'n' and resid 85 through 90 removed outlier: 3.624A pdb=" N MET n 89 " --> pdb=" O ASP n 85 " (cutoff:3.500A) Processing helix chain 'n' and resid 98 through 119 Processing helix chain 'n' and resid 120 through 122 No H-bonds generated for 'chain 'n' and resid 120 through 122' Processing helix chain 'n' and resid 161 through 172 Processing helix chain 'n' and resid 178 through 180 No H-bonds generated for 'chain 'n' and resid 178 through 180' Processing helix chain 'n' and resid 192 through 196 removed outlier: 4.067A pdb=" N THR n 195 " --> pdb=" O TYR n 192 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N ASN n 196 " --> pdb=" O VAL n 193 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 192 through 196' Processing helix chain 'q' and resid 29 through 43 Processing helix chain 'q' and resid 65 through 77 Processing helix chain 'q' and resid 85 through 90 removed outlier: 3.624A pdb=" N MET q 89 " --> pdb=" O ASP q 85 " (cutoff:3.500A) Processing helix chain 'q' and resid 98 through 119 Processing helix chain 'q' and resid 120 through 122 No H-bonds generated for 'chain 'q' and resid 120 through 122' Processing helix chain 'q' and resid 161 through 172 Processing helix chain 'q' and resid 178 through 180 No H-bonds generated for 'chain 'q' and resid 178 through 180' Processing helix chain 'q' and resid 192 through 196 removed outlier: 4.068A pdb=" N THR q 195 " --> pdb=" O TYR q 192 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ASN q 196 " --> pdb=" O VAL q 193 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 192 through 196' Processing helix chain 't' and resid 29 through 43 Processing helix chain 't' and resid 65 through 77 Processing helix chain 't' and resid 85 through 90 removed outlier: 3.623A pdb=" N MET t 89 " --> pdb=" O ASP t 85 " (cutoff:3.500A) Processing helix chain 't' and resid 98 through 119 Processing helix chain 't' and resid 120 through 122 No H-bonds generated for 'chain 't' and resid 120 through 122' Processing helix chain 't' and resid 161 through 172 Processing helix chain 't' and resid 178 through 180 No H-bonds generated for 'chain 't' and resid 178 through 180' Processing helix chain 't' and resid 192 through 196 removed outlier: 4.068A pdb=" N THR t 195 " --> pdb=" O TYR t 192 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ASN t 196 " --> pdb=" O VAL t 193 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 192 through 196' Processing helix chain 'x' and resid 29 through 43 Processing helix chain 'x' and resid 65 through 77 Processing helix chain 'x' and resid 85 through 90 removed outlier: 3.671A pdb=" N MET x 89 " --> pdb=" O ASP x 85 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N PHE x 90 " --> pdb=" O ILE x 86 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 85 through 90' Processing helix chain 'x' and resid 98 through 119 Processing helix chain 'x' and resid 120 through 122 No H-bonds generated for 'chain 'x' and resid 120 through 122' Processing helix chain 'x' and resid 161 through 172 Processing helix chain 'x' and resid 178 through 180 No H-bonds generated for 'chain 'x' and resid 178 through 180' Processing helix chain 'x' and resid 192 through 196 removed outlier: 3.996A pdb=" N THR x 195 " --> pdb=" O TYR x 192 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N ASN x 196 " --> pdb=" O VAL x 193 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 192 through 196' Processing helix chain 'g' and resid 29 through 43 Processing helix chain 'g' and resid 65 through 77 Processing helix chain 'g' and resid 85 through 90 removed outlier: 3.670A pdb=" N MET g 89 " --> pdb=" O ASP g 85 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N PHE g 90 " --> pdb=" O ILE g 86 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 85 through 90' Processing helix chain 'g' and resid 98 through 119 Processing helix chain 'g' and resid 120 through 122 No H-bonds generated for 'chain 'g' and resid 120 through 122' Processing helix chain 'g' and resid 161 through 172 Processing helix chain 'g' and resid 178 through 180 No H-bonds generated for 'chain 'g' and resid 178 through 180' Processing helix chain 'g' and resid 192 through 196 removed outlier: 3.996A pdb=" N THR g 195 " --> pdb=" O TYR g 192 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N ASN g 196 " --> pdb=" O VAL g 193 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 192 through 196' Processing helix chain 'j' and resid 29 through 43 Processing helix chain 'j' and resid 65 through 77 Processing helix chain 'j' and resid 85 through 90 removed outlier: 3.670A pdb=" N MET j 89 " --> pdb=" O ASP j 85 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N PHE j 90 " --> pdb=" O ILE j 86 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 85 through 90' Processing helix chain 'j' and resid 98 through 119 Processing helix chain 'j' and resid 120 through 122 No H-bonds generated for 'chain 'j' and resid 120 through 122' Processing helix chain 'j' and resid 161 through 172 Processing helix chain 'j' and resid 178 through 180 No H-bonds generated for 'chain 'j' and resid 178 through 180' Processing helix chain 'j' and resid 192 through 196 removed outlier: 3.996A pdb=" N THR j 195 " --> pdb=" O TYR j 192 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N ASN j 196 " --> pdb=" O VAL j 193 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 192 through 196' Processing helix chain 'm' and resid 29 through 43 Processing helix chain 'm' and resid 65 through 77 Processing helix chain 'm' and resid 85 through 90 removed outlier: 3.670A pdb=" N MET m 89 " --> pdb=" O ASP m 85 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N PHE m 90 " --> pdb=" O ILE m 86 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 85 through 90' Processing helix chain 'm' and resid 98 through 119 Processing helix chain 'm' and resid 120 through 122 No H-bonds generated for 'chain 'm' and resid 120 through 122' Processing helix chain 'm' and resid 161 through 172 Processing helix chain 'm' and resid 178 through 180 No H-bonds generated for 'chain 'm' and resid 178 through 180' Processing helix chain 'm' and resid 192 through 196 removed outlier: 3.996A pdb=" N THR m 195 " --> pdb=" O TYR m 192 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N ASN m 196 " --> pdb=" O VAL m 193 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 192 through 196' Processing helix chain 'p' and resid 29 through 43 Processing helix chain 'p' and resid 65 through 77 Processing helix chain 'p' and resid 85 through 90 removed outlier: 3.670A pdb=" N MET p 89 " --> pdb=" O ASP p 85 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N PHE p 90 " --> pdb=" O ILE p 86 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 85 through 90' Processing helix chain 'p' and resid 98 through 119 Processing helix chain 'p' and resid 120 through 122 No H-bonds generated for 'chain 'p' and resid 120 through 122' Processing helix chain 'p' and resid 161 through 172 Processing helix chain 'p' and resid 178 through 180 No H-bonds generated for 'chain 'p' and resid 178 through 180' Processing helix chain 'p' and resid 192 through 196 removed outlier: 3.996A pdb=" N THR p 195 " --> pdb=" O TYR p 192 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N ASN p 196 " --> pdb=" O VAL p 193 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 192 through 196' Processing helix chain 's' and resid 29 through 43 Processing helix chain 's' and resid 65 through 77 Processing helix chain 's' and resid 85 through 90 removed outlier: 3.671A pdb=" N MET s 89 " --> pdb=" O ASP s 85 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N PHE s 90 " --> pdb=" O ILE s 86 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 85 through 90' Processing helix chain 's' and resid 98 through 119 Processing helix chain 's' and resid 120 through 122 No H-bonds generated for 'chain 's' and resid 120 through 122' Processing helix chain 's' and resid 161 through 172 Processing helix chain 's' and resid 178 through 180 No H-bonds generated for 'chain 's' and resid 178 through 180' Processing helix chain 's' and resid 192 through 196 removed outlier: 3.996A pdb=" N THR s 195 " --> pdb=" O TYR s 192 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N ASN s 196 " --> pdb=" O VAL s 193 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 192 through 196' Processing helix chain 'w' and resid 29 through 43 Processing helix chain 'w' and resid 65 through 77 Processing helix chain 'w' and resid 85 through 90 removed outlier: 3.670A pdb=" N MET w 89 " --> pdb=" O ASP w 85 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N PHE w 90 " --> pdb=" O ILE w 86 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 85 through 90' Processing helix chain 'w' and resid 98 through 119 Processing helix chain 'w' and resid 120 through 122 No H-bonds generated for 'chain 'w' and resid 120 through 122' Processing helix chain 'w' and resid 161 through 172 Processing helix chain 'w' and resid 178 through 180 No H-bonds generated for 'chain 'w' and resid 178 through 180' Processing helix chain 'w' and resid 192 through 196 removed outlier: 3.996A pdb=" N THR w 195 " --> pdb=" O TYR w 192 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N ASN w 196 " --> pdb=" O VAL w 193 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 192 through 196' Processing helix chain 'v' and resid 29 through 43 Processing helix chain 'v' and resid 65 through 77 Processing helix chain 'v' and resid 85 through 90 removed outlier: 3.633A pdb=" N MET v 89 " --> pdb=" O ASP v 85 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N PHE v 90 " --> pdb=" O ILE v 86 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 85 through 90' Processing helix chain 'v' and resid 98 through 119 Processing helix chain 'v' and resid 120 through 122 No H-bonds generated for 'chain 'v' and resid 120 through 122' Processing helix chain 'v' and resid 161 through 172 Processing helix chain 'v' and resid 178 through 180 No H-bonds generated for 'chain 'v' and resid 178 through 180' Processing helix chain 'u' and resid 29 through 43 Processing helix chain 'u' and resid 65 through 77 Processing helix chain 'u' and resid 85 through 90 removed outlier: 3.633A pdb=" N MET u 89 " --> pdb=" O ASP u 85 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N PHE u 90 " --> pdb=" O ILE u 86 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 85 through 90' Processing helix chain 'u' and resid 98 through 119 Processing helix chain 'u' and resid 120 through 122 No H-bonds generated for 'chain 'u' and resid 120 through 122' Processing helix chain 'u' and resid 161 through 172 Processing helix chain 'u' and resid 178 through 180 No H-bonds generated for 'chain 'u' and resid 178 through 180' Processing helix chain 'f' and resid 29 through 43 Processing helix chain 'f' and resid 65 through 77 Processing helix chain 'f' and resid 85 through 90 removed outlier: 3.632A pdb=" N MET f 89 " --> pdb=" O ASP f 85 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N PHE f 90 " --> pdb=" O ILE f 86 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 85 through 90' Processing helix chain 'f' and resid 98 through 119 Processing helix chain 'f' and resid 120 through 122 No H-bonds generated for 'chain 'f' and resid 120 through 122' Processing helix chain 'f' and resid 161 through 172 Processing helix chain 'f' and resid 178 through 180 No H-bonds generated for 'chain 'f' and resid 178 through 180' Processing helix chain 'i' and resid 29 through 43 Processing helix chain 'i' and resid 65 through 77 Processing helix chain 'i' and resid 85 through 90 removed outlier: 3.632A pdb=" N MET i 89 " --> pdb=" O ASP i 85 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N PHE i 90 " --> pdb=" O ILE i 86 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 85 through 90' Processing helix chain 'i' and resid 98 through 119 Processing helix chain 'i' and resid 120 through 122 No H-bonds generated for 'chain 'i' and resid 120 through 122' Processing helix chain 'i' and resid 161 through 172 Processing helix chain 'i' and resid 178 through 180 No H-bonds generated for 'chain 'i' and resid 178 through 180' Processing helix chain 'l' and resid 29 through 43 Processing helix chain 'l' and resid 65 through 77 Processing helix chain 'l' and resid 85 through 90 removed outlier: 3.633A pdb=" N MET l 89 " --> pdb=" O ASP l 85 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N PHE l 90 " --> pdb=" O ILE l 86 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 85 through 90' Processing helix chain 'l' and resid 98 through 119 Processing helix chain 'l' and resid 120 through 122 No H-bonds generated for 'chain 'l' and resid 120 through 122' Processing helix chain 'l' and resid 161 through 172 Processing helix chain 'l' and resid 178 through 180 No H-bonds generated for 'chain 'l' and resid 178 through 180' Processing helix chain 'o' and resid 29 through 43 Processing helix chain 'o' and resid 65 through 77 Processing helix chain 'o' and resid 85 through 90 removed outlier: 3.633A pdb=" N MET o 89 " --> pdb=" O ASP o 85 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N PHE o 90 " --> pdb=" O ILE o 86 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 85 through 90' Processing helix chain 'o' and resid 98 through 119 Processing helix chain 'o' and resid 120 through 122 No H-bonds generated for 'chain 'o' and resid 120 through 122' Processing helix chain 'o' and resid 161 through 172 Processing helix chain 'o' and resid 178 through 180 No H-bonds generated for 'chain 'o' and resid 178 through 180' Processing helix chain 'o' and resid 192 through 196 removed outlier: 4.068A pdb=" N THR o 195 " --> pdb=" O TYR o 192 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N ASN o 196 " --> pdb=" O VAL o 193 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 192 through 196' Processing helix chain 'r' and resid 29 through 43 Processing helix chain 'r' and resid 65 through 77 Processing helix chain 'r' and resid 85 through 90 removed outlier: 3.632A pdb=" N MET r 89 " --> pdb=" O ASP r 85 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N PHE r 90 " --> pdb=" O ILE r 86 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 85 through 90' Processing helix chain 'r' and resid 98 through 119 Processing helix chain 'r' and resid 120 through 122 No H-bonds generated for 'chain 'r' and resid 120 through 122' Processing helix chain 'r' and resid 161 through 172 Processing helix chain 'r' and resid 178 through 180 No H-bonds generated for 'chain 'r' and resid 178 through 180' Processing helix chain 'a0' and resid 45 through 57 Processing helix chain 'a0' and resid 65 through 68 removed outlier: 3.766A pdb=" N LYSa0 68 " --> pdb=" O GLNa0 65 " (cutoff:3.500A) No H-bonds generated for 'chain 'a0' and resid 65 through 68' Processing helix chain 'a0' and resid 79 through 92 removed outlier: 3.655A pdb=" N METa0 83 " --> pdb=" O ASNa0 79 " (cutoff:3.500A) Processing helix chain 'a0' and resid 108 through 110 No H-bonds generated for 'chain 'a0' and resid 108 through 110' Processing helix chain 'a0' and resid 121 through 132 Processing helix chain 'a0' and resid 155 through 168 Processing helix chain 'Y' and resid 45 through 57 Processing helix chain 'Y' and resid 65 through 68 removed outlier: 3.766A pdb=" N LYS Y 68 " --> pdb=" O GLN Y 65 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 65 through 68' Processing helix chain 'Y' and resid 79 through 92 removed outlier: 3.655A pdb=" N MET Y 83 " --> pdb=" O ASN Y 79 " (cutoff:3.500A) Processing helix chain 'Y' and resid 108 through 110 No H-bonds generated for 'chain 'Y' and resid 108 through 110' Processing helix chain 'Y' and resid 121 through 132 Processing helix chain 'Y' and resid 155 through 168 Processing helix chain 'Z' and resid 45 through 57 Processing helix chain 'Z' and resid 65 through 68 removed outlier: 3.766A pdb=" N LYS Z 68 " --> pdb=" O GLN Z 65 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 65 through 68' Processing helix chain 'Z' and resid 79 through 92 removed outlier: 3.654A pdb=" N MET Z 83 " --> pdb=" O ASN Z 79 " (cutoff:3.500A) Processing helix chain 'Z' and resid 108 through 110 No H-bonds generated for 'chain 'Z' and resid 108 through 110' Processing helix chain 'Z' and resid 121 through 132 Processing helix chain 'Z' and resid 155 through 168 Processing helix chain '2' and resid 45 through 57 Processing helix chain '2' and resid 65 through 68 removed outlier: 3.765A pdb=" N LYS 2 68 " --> pdb=" O GLN 2 65 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 65 through 68' Processing helix chain '2' and resid 79 through 92 removed outlier: 3.655A pdb=" N MET 2 83 " --> pdb=" O ASN 2 79 " (cutoff:3.500A) Processing helix chain '2' and resid 108 through 110 No H-bonds generated for 'chain '2' and resid 108 through 110' Processing helix chain '2' and resid 121 through 132 Processing helix chain '2' and resid 155 through 168 Processing helix chain '4' and resid 45 through 57 Processing helix chain '4' and resid 65 through 68 removed outlier: 3.766A pdb=" N LYS 4 68 " --> pdb=" O GLN 4 65 " (cutoff:3.500A) No H-bonds generated for 'chain '4' and resid 65 through 68' Processing helix chain '4' and resid 79 through 92 removed outlier: 3.654A pdb=" N MET 4 83 " --> pdb=" O ASN 4 79 " (cutoff:3.500A) Processing helix chain '4' and resid 108 through 110 No H-bonds generated for 'chain '4' and resid 108 through 110' Processing helix chain '4' and resid 121 through 132 Processing helix chain '4' and resid 155 through 168 Processing helix chain '6' and resid 45 through 57 Processing helix chain '6' and resid 65 through 68 removed outlier: 3.766A pdb=" N LYS 6 68 " --> pdb=" O GLN 6 65 " (cutoff:3.500A) No H-bonds generated for 'chain '6' and resid 65 through 68' Processing helix chain '6' and resid 79 through 92 removed outlier: 3.654A pdb=" N MET 6 83 " --> pdb=" O ASN 6 79 " (cutoff:3.500A) Processing helix chain '6' and resid 108 through 110 No H-bonds generated for 'chain '6' and resid 108 through 110' Processing helix chain '6' and resid 121 through 132 Processing helix chain '6' and resid 155 through 168 Processing helix chain '8' and resid 45 through 57 Processing helix chain '8' and resid 65 through 68 removed outlier: 3.766A pdb=" N LYS 8 68 " --> pdb=" O GLN 8 65 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 65 through 68' Processing helix chain '8' and resid 79 through 92 removed outlier: 3.655A pdb=" N MET 8 83 " --> pdb=" O ASN 8 79 " (cutoff:3.500A) Processing helix chain '8' and resid 108 through 110 No H-bonds generated for 'chain '8' and resid 108 through 110' Processing helix chain '8' and resid 121 through 132 Processing helix chain '8' and resid 155 through 168 Processing helix chain 'b0' and resid 45 through 57 Processing helix chain 'b0' and resid 79 through 92 removed outlier: 3.723A pdb=" N METb0 83 " --> pdb=" O ASNb0 79 " (cutoff:3.500A) Processing helix chain 'b0' and resid 108 through 110 No H-bonds generated for 'chain 'b0' and resid 108 through 110' Processing helix chain 'b0' and resid 121 through 132 Processing helix chain 'b0' and resid 155 through 168 Processing helix chain 'y' and resid 45 through 57 Processing helix chain 'y' and resid 79 through 92 removed outlier: 3.722A pdb=" N MET y 83 " --> pdb=" O ASN y 79 " (cutoff:3.500A) Processing helix chain 'y' and resid 108 through 110 No H-bonds generated for 'chain 'y' and resid 108 through 110' Processing helix chain 'y' and resid 121 through 132 Processing helix chain 'y' and resid 155 through 168 Processing helix chain 'z' and resid 45 through 57 Processing helix chain 'z' and resid 79 through 92 removed outlier: 3.723A pdb=" N MET z 83 " --> pdb=" O ASN z 79 " (cutoff:3.500A) Processing helix chain 'z' and resid 108 through 110 No H-bonds generated for 'chain 'z' and resid 108 through 110' Processing helix chain 'z' and resid 121 through 132 Processing helix chain 'z' and resid 155 through 168 Processing helix chain '3' and resid 45 through 57 Processing helix chain '3' and resid 79 through 92 removed outlier: 3.722A pdb=" N MET 3 83 " --> pdb=" O ASN 3 79 " (cutoff:3.500A) Processing helix chain '3' and resid 108 through 110 No H-bonds generated for 'chain '3' and resid 108 through 110' Processing helix chain '3' and resid 121 through 132 Processing helix chain '3' and resid 155 through 168 Processing helix chain '5' and resid 45 through 57 Processing helix chain '5' and resid 79 through 92 removed outlier: 3.723A pdb=" N MET 5 83 " --> pdb=" O ASN 5 79 " (cutoff:3.500A) Processing helix chain '5' and resid 108 through 110 No H-bonds generated for 'chain '5' and resid 108 through 110' Processing helix chain '5' and resid 121 through 132 Processing helix chain '5' and resid 155 through 168 Processing helix chain '7' and resid 45 through 57 Processing helix chain '7' and resid 79 through 92 removed outlier: 3.722A pdb=" N MET 7 83 " --> pdb=" O ASN 7 79 " (cutoff:3.500A) Processing helix chain '7' and resid 108 through 110 No H-bonds generated for 'chain '7' and resid 108 through 110' Processing helix chain '7' and resid 121 through 132 Processing helix chain '7' and resid 155 through 168 Processing helix chain '9' and resid 45 through 57 Processing helix chain '9' and resid 79 through 92 removed outlier: 3.723A pdb=" N MET 9 83 " --> pdb=" O ASN 9 79 " (cutoff:3.500A) Processing helix chain '9' and resid 108 through 110 No H-bonds generated for 'chain '9' and resid 108 through 110' Processing helix chain '9' and resid 121 through 132 Processing helix chain '9' and resid 155 through 168 Processing sheet with id=AA1, first strand: chain 'C' and resid 163 through 166 removed outlier: 6.443A pdb=" N ASN C 171 " --> pdb=" O TYR C 198 " (cutoff:3.500A) removed outlier: 7.409A pdb=" N LEU C 200 " --> pdb=" O ASN C 171 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N ILE C 173 " --> pdb=" O LEU C 200 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'C' and resid 224 through 228 removed outlier: 6.364A pdb=" N LEU C 234 " --> pdb=" O LYS C 268 " (cutoff:3.500A) removed outlier: 7.429A pdb=" N ASN C 270 " --> pdb=" O LEU C 234 " (cutoff:3.500A) removed outlier: 6.177A pdb=" N VAL C 236 " --> pdb=" O ASN C 270 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N LEU C 272 " --> pdb=" O VAL C 236 " (cutoff:3.500A) removed outlier: 6.217A pdb=" N LEU C 238 " --> pdb=" O LEU C 272 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'C' and resid 292 through 297 Processing sheet with id=AA4, first strand: chain 'B' and resid 163 through 166 Processing sheet with id=AA5, first strand: chain 'B' and resid 224 through 228 removed outlier: 6.353A pdb=" N LEU B 234 " --> pdb=" O LYS B 268 " (cutoff:3.500A) removed outlier: 7.427A pdb=" N ASN B 270 " --> pdb=" O LEU B 234 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N VAL B 236 " --> pdb=" O ASN B 270 " (cutoff:3.500A) removed outlier: 7.265A pdb=" N LEU B 272 " --> pdb=" O VAL B 236 " (cutoff:3.500A) removed outlier: 6.245A pdb=" N LEU B 238 " --> pdb=" O LEU B 272 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 292 through 297 Processing sheet with id=AA7, first strand: chain 'B' and resid 348 through 351 removed outlier: 4.497A pdb=" N GLU 8 74 " --> pdb=" O PHE B 366 " (cutoff:3.500A) removed outlier: 7.344A pdb=" N GLY 8 73 " --> pdb=" O GLN 8 41 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N GLN 8 41 " --> pdb=" O GLY 8 73 " (cutoff:3.500A) removed outlier: 7.281A pdb=" N PHE 8 75 " --> pdb=" O VAL 8 39 " (cutoff:3.500A) removed outlier: 5.374A pdb=" N VAL 8 39 " --> pdb=" O PHE 8 75 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N GLU 7 74 " --> pdb=" O PHE A 366 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ILE 7 71 " --> pdb=" O SER 7 42 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N SER 7 42 " --> pdb=" O ILE 7 71 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N GLU 6 74 " --> pdb=" O PHE V 366 " (cutoff:3.500A) removed outlier: 7.344A pdb=" N GLY 6 73 " --> pdb=" O GLN 6 41 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N GLN 6 41 " --> pdb=" O GLY 6 73 " (cutoff:3.500A) removed outlier: 7.281A pdb=" N PHE 6 75 " --> pdb=" O VAL 6 39 " (cutoff:3.500A) removed outlier: 5.374A pdb=" N VAL 6 39 " --> pdb=" O PHE 6 75 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N GLU 5 74 " --> pdb=" O PHE U 366 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ILE 5 71 " --> pdb=" O SER 5 42 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N SER 5 42 " --> pdb=" O ILE 5 71 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N GLU 4 74 " --> pdb=" O PHE T 366 " (cutoff:3.500A) removed outlier: 7.343A pdb=" N GLY 4 73 " --> pdb=" O GLN 4 41 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N GLN 4 41 " --> pdb=" O GLY 4 73 " (cutoff:3.500A) removed outlier: 7.280A pdb=" N PHE 4 75 " --> pdb=" O VAL 4 39 " (cutoff:3.500A) removed outlier: 5.374A pdb=" N VAL 4 39 " --> pdb=" O PHE 4 75 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N GLU 3 74 " --> pdb=" O PHE S 366 " (cutoff:3.500A) removed outlier: 5.541A pdb=" N ILE 3 71 " --> pdb=" O SER 3 42 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N SER 3 42 " --> pdb=" O ILE 3 71 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N GLU 2 74 " --> pdb=" O PHE Q 366 " (cutoff:3.500A) removed outlier: 7.343A pdb=" N GLY 2 73 " --> pdb=" O GLN 2 41 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N GLN 2 41 " --> pdb=" O GLY 2 73 " (cutoff:3.500A) removed outlier: 7.281A pdb=" N PHE 2 75 " --> pdb=" O VAL 2 39 " (cutoff:3.500A) removed outlier: 5.372A pdb=" N VAL 2 39 " --> pdb=" O PHE 2 75 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N ARG 1 70 " --> pdb=" O TRP P 364 " (cutoff:3.500A) removed outlier: 8.165A pdb=" N PHE P 366 " --> pdb=" O ARG 1 70 " (cutoff:3.500A) removed outlier: 6.932A pdb=" N SER 1 72 " --> pdb=" O PHE P 366 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ILE 1 71 " --> pdb=" O SER 1 42 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N SER 1 42 " --> pdb=" O ILE 1 71 " (cutoff:3.500A) removed outlier: 6.744A pdb=" N ARG 0 70 " --> pdb=" O TRP N 364 " (cutoff:3.500A) removed outlier: 8.084A pdb=" N PHE N 366 " --> pdb=" O ARG 0 70 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N SER 0 72 " --> pdb=" O PHE N 366 " (cutoff:3.500A) removed outlier: 7.343A pdb=" N GLY 0 73 " --> pdb=" O GLN 0 41 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N GLN 0 41 " --> pdb=" O GLY 0 73 " (cutoff:3.500A) removed outlier: 7.281A pdb=" N PHE 0 75 " --> pdb=" O VAL 0 39 " (cutoff:3.500A) removed outlier: 5.374A pdb=" N VAL 0 39 " --> pdb=" O PHE 0 75 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N GLU z 74 " --> pdb=" O PHE M 366 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ILE z 71 " --> pdb=" O SER z 42 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N SER z 42 " --> pdb=" O ILE z 71 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N GLU Z 74 " --> pdb=" O PHE K 366 " (cutoff:3.500A) removed outlier: 7.344A pdb=" N GLY Z 73 " --> pdb=" O GLN Z 41 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N GLN Z 41 " --> pdb=" O GLY Z 73 " (cutoff:3.500A) removed outlier: 7.281A pdb=" N PHE Z 75 " --> pdb=" O VAL Z 39 " (cutoff:3.500A) removed outlier: 5.374A pdb=" N VAL Z 39 " --> pdb=" O PHE Z 75 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N GLU y 74 " --> pdb=" O PHE J 366 " (cutoff:3.500A) removed outlier: 5.541A pdb=" N ILE y 71 " --> pdb=" O SER y 42 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N SER y 42 " --> pdb=" O ILE y 71 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N GLU Y 74 " --> pdb=" O PHE H 366 " (cutoff:3.500A) removed outlier: 7.344A pdb=" N GLY Y 73 " --> pdb=" O GLN Y 41 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N GLN Y 41 " --> pdb=" O GLY Y 73 " (cutoff:3.500A) removed outlier: 7.281A pdb=" N PHE Y 75 " --> pdb=" O VAL Y 39 " (cutoff:3.500A) removed outlier: 5.374A pdb=" N VAL Y 39 " --> pdb=" O PHE Y 75 " (cutoff:3.500A) removed outlier: 4.842A pdb=" N GLUb0 74 " --> pdb=" O PHE G 366 " (cutoff:3.500A) removed outlier: 5.541A pdb=" N ILEb0 71 " --> pdb=" O SERb0 42 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N SERb0 42 " --> pdb=" O ILEb0 71 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N GLUa0 74 " --> pdb=" O PHE E 366 " (cutoff:3.500A) removed outlier: 7.343A pdb=" N GLYa0 73 " --> pdb=" O GLNa0 41 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N GLNa0 41 " --> pdb=" O GLYa0 73 " (cutoff:3.500A) removed outlier: 7.281A pdb=" N PHEa0 75 " --> pdb=" O VALa0 39 " (cutoff:3.500A) removed outlier: 5.374A pdb=" N VALa0 39 " --> pdb=" O PHEa0 75 " (cutoff:3.500A) removed outlier: 4.651A pdb=" N GLU 9 74 " --> pdb=" O PHE D 366 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ILE 9 71 " --> pdb=" O SER 9 42 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N SER 9 42 " --> pdb=" O ILE 9 71 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 163 through 166 removed outlier: 6.372A pdb=" N ASN A 171 " --> pdb=" O TYR A 198 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N LEU A 200 " --> pdb=" O ASN A 171 " (cutoff:3.500A) removed outlier: 6.353A pdb=" N ILE A 173 " --> pdb=" O LEU A 200 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 224 through 228 removed outlier: 6.403A pdb=" N LEU A 234 " --> pdb=" O LYS A 268 " (cutoff:3.500A) removed outlier: 7.442A pdb=" N ASN A 270 " --> pdb=" O LEU A 234 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N VAL A 236 " --> pdb=" O ASN A 270 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N LEU A 272 " --> pdb=" O VAL A 236 " (cutoff:3.500A) removed outlier: 6.233A pdb=" N LEU A 238 " --> pdb=" O LEU A 272 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 292 through 297 Processing sheet with id=AB2, first strand: chain 'a' and resid 22 through 28 removed outlier: 4.367A pdb=" N GLU a 23 " --> pdb=" O VAL a 61 " (cutoff:3.500A) removed outlier: 5.740A pdb=" N VAL a 61 " --> pdb=" O GLU a 23 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N ILE a 57 " --> pdb=" O ASN a 27 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'a' and resid 124 through 131 Processing sheet with id=AB4, first strand: chain '0' and resid 61 through 62 removed outlier: 6.614A pdb=" N VAL 0 61 " --> pdb=" O ILE 0 104 " (cutoff:3.500A) removed outlier: 8.387A pdb=" N ASP 0 106 " --> pdb=" O VAL 0 61 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain '0' and resid 111 through 116 Processing sheet with id=AB6, first strand: chain '1' and resid 61 through 62 removed outlier: 6.647A pdb=" N VAL 1 61 " --> pdb=" O ILE 1 104 " (cutoff:3.500A) removed outlier: 8.426A pdb=" N ASP 1 106 " --> pdb=" O VAL 1 61 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain '1' and resid 111 through 116 Processing sheet with id=AB8, first strand: chain 'd' and resid 22 through 28 removed outlier: 4.437A pdb=" N GLU d 23 " --> pdb=" O VAL d 61 " (cutoff:3.500A) removed outlier: 5.748A pdb=" N VAL d 61 " --> pdb=" O GLU d 23 " (cutoff:3.500A) removed outlier: 5.893A pdb=" N ILE d 57 " --> pdb=" O ASN d 27 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'd' and resid 124 through 131 Processing sheet with id=AC1, first strand: chain 'c' and resid 22 through 28 removed outlier: 4.408A pdb=" N GLU c 23 " --> pdb=" O VAL c 61 " (cutoff:3.500A) removed outlier: 5.729A pdb=" N VAL c 61 " --> pdb=" O GLU c 23 " (cutoff:3.500A) removed outlier: 5.899A pdb=" N ILE c 57 " --> pdb=" O ASN c 27 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'c' and resid 124 through 131 Processing sheet with id=AC3, first strand: chain 'S' and resid 163 through 166 removed outlier: 6.372A pdb=" N ASN S 171 " --> pdb=" O TYR S 198 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N LEU S 200 " --> pdb=" O ASN S 171 " (cutoff:3.500A) removed outlier: 6.353A pdb=" N ILE S 173 " --> pdb=" O LEU S 200 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'S' and resid 224 through 228 removed outlier: 6.402A pdb=" N LEU S 234 " --> pdb=" O LYS S 268 " (cutoff:3.500A) removed outlier: 7.443A pdb=" N ASN S 270 " --> pdb=" O LEU S 234 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N VAL S 236 " --> pdb=" O ASN S 270 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LEU S 272 " --> pdb=" O VAL S 236 " (cutoff:3.500A) removed outlier: 6.233A pdb=" N LEU S 238 " --> pdb=" O LEU S 272 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'S' and resid 292 through 297 Processing sheet with id=AC6, first strand: chain 'P' and resid 163 through 166 removed outlier: 6.372A pdb=" N ASN P 171 " --> pdb=" O TYR P 198 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N LEU P 200 " --> pdb=" O ASN P 171 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ILE P 173 " --> pdb=" O LEU P 200 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'P' and resid 224 through 228 removed outlier: 6.402A pdb=" N LEU P 234 " --> pdb=" O LYS P 268 " (cutoff:3.500A) removed outlier: 7.442A pdb=" N ASN P 270 " --> pdb=" O LEU P 234 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N VAL P 236 " --> pdb=" O ASN P 270 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LEU P 272 " --> pdb=" O VAL P 236 " (cutoff:3.500A) removed outlier: 6.234A pdb=" N LEU P 238 " --> pdb=" O LEU P 272 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'P' and resid 292 through 297 Processing sheet with id=AC9, first strand: chain 'M' and resid 163 through 166 removed outlier: 6.372A pdb=" N ASN M 171 " --> pdb=" O TYR M 198 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N LEU M 200 " --> pdb=" O ASN M 171 " (cutoff:3.500A) removed outlier: 6.352A pdb=" N ILE M 173 " --> pdb=" O LEU M 200 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'M' and resid 224 through 228 removed outlier: 6.403A pdb=" N LEU M 234 " --> pdb=" O LYS M 268 " (cutoff:3.500A) removed outlier: 7.443A pdb=" N ASN M 270 " --> pdb=" O LEU M 234 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N VAL M 236 " --> pdb=" O ASN M 270 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LEU M 272 " --> pdb=" O VAL M 236 " (cutoff:3.500A) removed outlier: 6.233A pdb=" N LEU M 238 " --> pdb=" O LEU M 272 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'M' and resid 292 through 297 Processing sheet with id=AD3, first strand: chain 'J' and resid 163 through 166 removed outlier: 6.371A pdb=" N ASN J 171 " --> pdb=" O TYR J 198 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N LEU J 200 " --> pdb=" O ASN J 171 " (cutoff:3.500A) removed outlier: 6.353A pdb=" N ILE J 173 " --> pdb=" O LEU J 200 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'J' and resid 224 through 228 removed outlier: 6.403A pdb=" N LEU J 234 " --> pdb=" O LYS J 268 " (cutoff:3.500A) removed outlier: 7.442A pdb=" N ASN J 270 " --> pdb=" O LEU J 234 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N VAL J 236 " --> pdb=" O ASN J 270 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N LEU J 272 " --> pdb=" O VAL J 236 " (cutoff:3.500A) removed outlier: 6.233A pdb=" N LEU J 238 " --> pdb=" O LEU J 272 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'J' and resid 292 through 297 Processing sheet with id=AD6, first strand: chain 'G' and resid 163 through 166 removed outlier: 6.372A pdb=" N ASN G 171 " --> pdb=" O TYR G 198 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N LEU G 200 " --> pdb=" O ASN G 171 " (cutoff:3.500A) removed outlier: 6.353A pdb=" N ILE G 173 " --> pdb=" O LEU G 200 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'G' and resid 224 through 228 removed outlier: 6.403A pdb=" N LEU G 234 " --> pdb=" O LYS G 268 " (cutoff:3.500A) removed outlier: 7.442A pdb=" N ASN G 270 " --> pdb=" O LEU G 234 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N VAL G 236 " --> pdb=" O ASN G 270 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N LEU G 272 " --> pdb=" O VAL G 236 " (cutoff:3.500A) removed outlier: 6.232A pdb=" N LEU G 238 " --> pdb=" O LEU G 272 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'G' and resid 292 through 297 Processing sheet with id=AD9, first strand: chain 'D' and resid 163 through 166 removed outlier: 6.372A pdb=" N ASN D 171 " --> pdb=" O TYR D 198 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N LEU D 200 " --> pdb=" O ASN D 171 " (cutoff:3.500A) removed outlier: 6.353A pdb=" N ILE D 173 " --> pdb=" O LEU D 200 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'D' and resid 224 through 228 removed outlier: 6.402A pdb=" N LEU D 234 " --> pdb=" O LYS D 268 " (cutoff:3.500A) removed outlier: 7.443A pdb=" N ASN D 270 " --> pdb=" O LEU D 234 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N VAL D 236 " --> pdb=" O ASN D 270 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LEU D 272 " --> pdb=" O VAL D 236 " (cutoff:3.500A) removed outlier: 6.233A pdb=" N LEU D 238 " --> pdb=" O LEU D 272 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'D' and resid 292 through 297 Processing sheet with id=AE3, first strand: chain 'U' and resid 163 through 166 removed outlier: 6.372A pdb=" N ASN U 171 " --> pdb=" O TYR U 198 " (cutoff:3.500A) removed outlier: 7.366A pdb=" N LEU U 200 " --> pdb=" O ASN U 171 " (cutoff:3.500A) removed outlier: 6.353A pdb=" N ILE U 173 " --> pdb=" O LEU U 200 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'U' and resid 224 through 228 removed outlier: 6.402A pdb=" N LEU U 234 " --> pdb=" O LYS U 268 " (cutoff:3.500A) removed outlier: 7.443A pdb=" N ASN U 270 " --> pdb=" O LEU U 234 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N VAL U 236 " --> pdb=" O ASN U 270 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LEU U 272 " --> pdb=" O VAL U 236 " (cutoff:3.500A) removed outlier: 6.233A pdb=" N LEU U 238 " --> pdb=" O LEU U 272 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'U' and resid 292 through 297 Processing sheet with id=AE6, first strand: chain 'T' and resid 163 through 166 Processing sheet with id=AE7, first strand: chain 'T' and resid 224 through 228 removed outlier: 6.352A pdb=" N LEU T 234 " --> pdb=" O LYS T 268 " (cutoff:3.500A) removed outlier: 7.425A pdb=" N ASN T 270 " --> pdb=" O LEU T 234 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N VAL T 236 " --> pdb=" O ASN T 270 " (cutoff:3.500A) removed outlier: 7.265A pdb=" N LEU T 272 " --> pdb=" O VAL T 236 " (cutoff:3.500A) removed outlier: 6.245A pdb=" N LEU T 238 " --> pdb=" O LEU T 272 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'T' and resid 292 through 297 Processing sheet with id=AE9, first strand: chain 'Q' and resid 163 through 166 Processing sheet with id=AF1, first strand: chain 'Q' and resid 224 through 228 removed outlier: 6.353A pdb=" N LEU Q 234 " --> pdb=" O LYS Q 268 " (cutoff:3.500A) removed outlier: 7.426A pdb=" N ASN Q 270 " --> pdb=" O LEU Q 234 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N VAL Q 236 " --> pdb=" O ASN Q 270 " (cutoff:3.500A) removed outlier: 7.265A pdb=" N LEU Q 272 " --> pdb=" O VAL Q 236 " (cutoff:3.500A) removed outlier: 6.245A pdb=" N LEU Q 238 " --> pdb=" O LEU Q 272 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'Q' and resid 292 through 297 Processing sheet with id=AF3, first strand: chain 'N' and resid 163 through 166 Processing sheet with id=AF4, first strand: chain 'N' and resid 224 through 228 removed outlier: 6.352A pdb=" N LEU N 234 " --> pdb=" O LYS N 268 " (cutoff:3.500A) removed outlier: 7.426A pdb=" N ASN N 270 " --> pdb=" O LEU N 234 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N VAL N 236 " --> pdb=" O ASN N 270 " (cutoff:3.500A) removed outlier: 7.265A pdb=" N LEU N 272 " --> pdb=" O VAL N 236 " (cutoff:3.500A) removed outlier: 6.244A pdb=" N LEU N 238 " --> pdb=" O LEU N 272 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'N' and resid 292 through 297 Processing sheet with id=AF6, first strand: chain 'K' and resid 163 through 166 Processing sheet with id=AF7, first strand: chain 'K' and resid 224 through 228 removed outlier: 6.353A pdb=" N LEU K 234 " --> pdb=" O LYS K 268 " (cutoff:3.500A) removed outlier: 7.426A pdb=" N ASN K 270 " --> pdb=" O LEU K 234 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N VAL K 236 " --> pdb=" O ASN K 270 " (cutoff:3.500A) removed outlier: 7.265A pdb=" N LEU K 272 " --> pdb=" O VAL K 236 " (cutoff:3.500A) removed outlier: 6.244A pdb=" N LEU K 238 " --> pdb=" O LEU K 272 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'K' and resid 292 through 297 Processing sheet with id=AF9, first strand: chain 'H' and resid 163 through 166 Processing sheet with id=AG1, first strand: chain 'H' and resid 224 through 228 removed outlier: 6.352A pdb=" N LEU H 234 " --> pdb=" O LYS H 268 " (cutoff:3.500A) removed outlier: 7.426A pdb=" N ASN H 270 " --> pdb=" O LEU H 234 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N VAL H 236 " --> pdb=" O ASN H 270 " (cutoff:3.500A) removed outlier: 7.265A pdb=" N LEU H 272 " --> pdb=" O VAL H 236 " (cutoff:3.500A) removed outlier: 6.245A pdb=" N LEU H 238 " --> pdb=" O LEU H 272 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'H' and resid 292 through 297 Processing sheet with id=AG3, first strand: chain 'E' and resid 163 through 166 Processing sheet with id=AG4, first strand: chain 'E' and resid 224 through 228 removed outlier: 6.352A pdb=" N LEU E 234 " --> pdb=" O LYS E 268 " (cutoff:3.500A) removed outlier: 7.426A pdb=" N ASN E 270 " --> pdb=" O LEU E 234 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N VAL E 236 " --> pdb=" O ASN E 270 " (cutoff:3.500A) removed outlier: 7.264A pdb=" N LEU E 272 " --> pdb=" O VAL E 236 " (cutoff:3.500A) removed outlier: 6.244A pdb=" N LEU E 238 " --> pdb=" O LEU E 272 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'E' and resid 292 through 297 Processing sheet with id=AG6, first strand: chain 'V' and resid 163 through 166 Processing sheet with id=AG7, first strand: chain 'V' and resid 224 through 228 removed outlier: 6.353A pdb=" N LEU V 234 " --> pdb=" O LYS V 268 " (cutoff:3.500A) removed outlier: 7.426A pdb=" N ASN V 270 " --> pdb=" O LEU V 234 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N VAL V 236 " --> pdb=" O ASN V 270 " (cutoff:3.500A) removed outlier: 7.265A pdb=" N LEU V 272 " --> pdb=" O VAL V 236 " (cutoff:3.500A) removed outlier: 6.245A pdb=" N LEU V 238 " --> pdb=" O LEU V 272 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'V' and resid 292 through 297 Processing sheet with id=AG9, first strand: chain 'R' and resid 163 through 166 removed outlier: 6.443A pdb=" N ASN R 171 " --> pdb=" O TYR R 198 " (cutoff:3.500A) removed outlier: 7.410A pdb=" N LEU R 200 " --> pdb=" O ASN R 171 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N ILE R 173 " --> pdb=" O LEU R 200 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'R' and resid 224 through 228 removed outlier: 6.365A pdb=" N LEU R 234 " --> pdb=" O LYS R 268 " (cutoff:3.500A) removed outlier: 7.430A pdb=" N ASN R 270 " --> pdb=" O LEU R 234 " (cutoff:3.500A) removed outlier: 6.177A pdb=" N VAL R 236 " --> pdb=" O ASN R 270 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N LEU R 272 " --> pdb=" O VAL R 236 " (cutoff:3.500A) removed outlier: 6.218A pdb=" N LEU R 238 " --> pdb=" O LEU R 272 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'R' and resid 292 through 297 Processing sheet with id=AH3, first strand: chain 'O' and resid 163 through 166 removed outlier: 6.443A pdb=" N ASN O 171 " --> pdb=" O TYR O 198 " (cutoff:3.500A) removed outlier: 7.411A pdb=" N LEU O 200 " --> pdb=" O ASN O 171 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N ILE O 173 " --> pdb=" O LEU O 200 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'O' and resid 224 through 228 removed outlier: 6.365A pdb=" N LEU O 234 " --> pdb=" O LYS O 268 " (cutoff:3.500A) removed outlier: 7.429A pdb=" N ASN O 270 " --> pdb=" O LEU O 234 " (cutoff:3.500A) removed outlier: 6.176A pdb=" N VAL O 236 " --> pdb=" O ASN O 270 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N LEU O 272 " --> pdb=" O VAL O 236 " (cutoff:3.500A) removed outlier: 6.217A pdb=" N LEU O 238 " --> pdb=" O LEU O 272 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'O' and resid 292 through 297 Processing sheet with id=AH6, first strand: chain 'L' and resid 163 through 166 removed outlier: 6.442A pdb=" N ASN L 171 " --> pdb=" O TYR L 198 " (cutoff:3.500A) removed outlier: 7.411A pdb=" N LEU L 200 " --> pdb=" O ASN L 171 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N ILE L 173 " --> pdb=" O LEU L 200 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'L' and resid 224 through 228 removed outlier: 6.365A pdb=" N LEU L 234 " --> pdb=" O LYS L 268 " (cutoff:3.500A) removed outlier: 7.430A pdb=" N ASN L 270 " --> pdb=" O LEU L 234 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N VAL L 236 " --> pdb=" O ASN L 270 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N LEU L 272 " --> pdb=" O VAL L 236 " (cutoff:3.500A) removed outlier: 6.218A pdb=" N LEU L 238 " --> pdb=" O LEU L 272 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'L' and resid 292 through 297 Processing sheet with id=AH9, first strand: chain 'I' and resid 163 through 166 removed outlier: 6.442A pdb=" N ASN I 171 " --> pdb=" O TYR I 198 " (cutoff:3.500A) removed outlier: 7.410A pdb=" N LEU I 200 " --> pdb=" O ASN I 171 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N ILE I 173 " --> pdb=" O LEU I 200 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'I' and resid 224 through 228 removed outlier: 6.364A pdb=" N LEU I 234 " --> pdb=" O LYS I 268 " (cutoff:3.500A) removed outlier: 7.429A pdb=" N ASN I 270 " --> pdb=" O LEU I 234 " (cutoff:3.500A) removed outlier: 6.176A pdb=" N VAL I 236 " --> pdb=" O ASN I 270 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N LEU I 272 " --> pdb=" O VAL I 236 " (cutoff:3.500A) removed outlier: 6.218A pdb=" N LEU I 238 " --> pdb=" O LEU I 272 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'I' and resid 292 through 297 Processing sheet with id=AI3, first strand: chain 'F' and resid 163 through 166 removed outlier: 6.442A pdb=" N ASN F 171 " --> pdb=" O TYR F 198 " (cutoff:3.500A) removed outlier: 7.410A pdb=" N LEU F 200 " --> pdb=" O ASN F 171 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N ILE F 173 " --> pdb=" O LEU F 200 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'F' and resid 224 through 228 removed outlier: 6.364A pdb=" N LEU F 234 " --> pdb=" O LYS F 268 " (cutoff:3.500A) removed outlier: 7.430A pdb=" N ASN F 270 " --> pdb=" O LEU F 234 " (cutoff:3.500A) removed outlier: 6.176A pdb=" N VAL F 236 " --> pdb=" O ASN F 270 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N LEU F 272 " --> pdb=" O VAL F 236 " (cutoff:3.500A) removed outlier: 6.217A pdb=" N LEU F 238 " --> pdb=" O LEU F 272 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'F' and resid 292 through 297 Processing sheet with id=AI6, first strand: chain 'W' and resid 163 through 166 removed outlier: 6.443A pdb=" N ASN W 171 " --> pdb=" O TYR W 198 " (cutoff:3.500A) removed outlier: 7.410A pdb=" N LEU W 200 " --> pdb=" O ASN W 171 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N ILE W 173 " --> pdb=" O LEU W 200 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'W' and resid 224 through 228 removed outlier: 6.364A pdb=" N LEU W 234 " --> pdb=" O LYS W 268 " (cutoff:3.500A) removed outlier: 7.429A pdb=" N ASN W 270 " --> pdb=" O LEU W 234 " (cutoff:3.500A) removed outlier: 6.176A pdb=" N VAL W 236 " --> pdb=" O ASN W 270 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N LEU W 272 " --> pdb=" O VAL W 236 " (cutoff:3.500A) removed outlier: 6.218A pdb=" N LEU W 238 " --> pdb=" O LEU W 272 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'W' and resid 292 through 297 Processing sheet with id=AI9, first strand: chain 'X' and resid 163 through 166 removed outlier: 6.442A pdb=" N ASN X 171 " --> pdb=" O TYR X 198 " (cutoff:3.500A) removed outlier: 7.411A pdb=" N LEU X 200 " --> pdb=" O ASN X 171 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N ILE X 173 " --> pdb=" O LEU X 200 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'X' and resid 224 through 228 removed outlier: 6.364A pdb=" N LEU X 234 " --> pdb=" O LYS X 268 " (cutoff:3.500A) removed outlier: 7.430A pdb=" N ASN X 270 " --> pdb=" O LEU X 234 " (cutoff:3.500A) removed outlier: 6.177A pdb=" N VAL X 236 " --> pdb=" O ASN X 270 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N LEU X 272 " --> pdb=" O VAL X 236 " (cutoff:3.500A) removed outlier: 6.217A pdb=" N LEU X 238 " --> pdb=" O LEU X 272 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'X' and resid 292 through 297 Processing sheet with id=AJ3, first strand: chain 'b' and resid 22 through 28 removed outlier: 4.367A pdb=" N GLU b 23 " --> pdb=" O VAL b 61 " (cutoff:3.500A) removed outlier: 5.740A pdb=" N VAL b 61 " --> pdb=" O GLU b 23 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N ILE b 57 " --> pdb=" O ASN b 27 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'b' and resid 124 through 131 Processing sheet with id=AJ5, first strand: chain 'e' and resid 22 through 28 removed outlier: 4.367A pdb=" N GLU e 23 " --> pdb=" O VAL e 61 " (cutoff:3.500A) removed outlier: 5.740A pdb=" N VAL e 61 " --> pdb=" O GLU e 23 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N ILE e 57 " --> pdb=" O ASN e 27 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'e' and resid 124 through 131 Processing sheet with id=AJ7, first strand: chain 'h' and resid 22 through 28 removed outlier: 4.368A pdb=" N GLU h 23 " --> pdb=" O VAL h 61 " (cutoff:3.500A) removed outlier: 5.740A pdb=" N VAL h 61 " --> pdb=" O GLU h 23 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N ILE h 57 " --> pdb=" O ASN h 27 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'h' and resid 124 through 131 Processing sheet with id=AJ9, first strand: chain 'k' and resid 22 through 28 removed outlier: 4.367A pdb=" N GLU k 23 " --> pdb=" O VAL k 61 " (cutoff:3.500A) removed outlier: 5.739A pdb=" N VAL k 61 " --> pdb=" O GLU k 23 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N ILE k 57 " --> pdb=" O ASN k 27 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'k' and resid 124 through 131 Processing sheet with id=AK2, first strand: chain 'n' and resid 22 through 28 removed outlier: 4.367A pdb=" N GLU n 23 " --> pdb=" O VAL n 61 " (cutoff:3.500A) removed outlier: 5.740A pdb=" N VAL n 61 " --> pdb=" O GLU n 23 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N ILE n 57 " --> pdb=" O ASN n 27 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'n' and resid 124 through 131 Processing sheet with id=AK4, first strand: chain 'q' and resid 22 through 28 removed outlier: 4.367A pdb=" N GLU q 23 " --> pdb=" O VAL q 61 " (cutoff:3.500A) removed outlier: 5.739A pdb=" N VAL q 61 " --> pdb=" O GLU q 23 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N ILE q 57 " --> pdb=" O ASN q 27 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'q' and resid 124 through 131 Processing sheet with id=AK6, first strand: chain 't' and resid 22 through 28 removed outlier: 4.367A pdb=" N GLU t 23 " --> pdb=" O VAL t 61 " (cutoff:3.500A) removed outlier: 5.740A pdb=" N VAL t 61 " --> pdb=" O GLU t 23 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N ILE t 57 " --> pdb=" O ASN t 27 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 't' and resid 124 through 131 Processing sheet with id=AK8, first strand: chain 'x' and resid 22 through 28 removed outlier: 4.437A pdb=" N GLU x 23 " --> pdb=" O VAL x 61 " (cutoff:3.500A) removed outlier: 5.748A pdb=" N VAL x 61 " --> pdb=" O GLU x 23 " (cutoff:3.500A) removed outlier: 5.894A pdb=" N ILE x 57 " --> pdb=" O ASN x 27 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'x' and resid 124 through 131 Processing sheet with id=AL1, first strand: chain 'g' and resid 22 through 28 removed outlier: 4.436A pdb=" N GLU g 23 " --> pdb=" O VAL g 61 " (cutoff:3.500A) removed outlier: 5.747A pdb=" N VAL g 61 " --> pdb=" O GLU g 23 " (cutoff:3.500A) removed outlier: 5.895A pdb=" N ILE g 57 " --> pdb=" O ASN g 27 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'g' and resid 124 through 131 Processing sheet with id=AL3, first strand: chain 'j' and resid 22 through 28 removed outlier: 4.436A pdb=" N GLU j 23 " --> pdb=" O VAL j 61 " (cutoff:3.500A) removed outlier: 5.748A pdb=" N VAL j 61 " --> pdb=" O GLU j 23 " (cutoff:3.500A) removed outlier: 5.895A pdb=" N ILE j 57 " --> pdb=" O ASN j 27 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'j' and resid 124 through 131 Processing sheet with id=AL5, first strand: chain 'm' and resid 22 through 28 removed outlier: 4.435A pdb=" N GLU m 23 " --> pdb=" O VAL m 61 " (cutoff:3.500A) removed outlier: 5.747A pdb=" N VAL m 61 " --> pdb=" O GLU m 23 " (cutoff:3.500A) removed outlier: 5.894A pdb=" N ILE m 57 " --> pdb=" O ASN m 27 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'm' and resid 124 through 131 Processing sheet with id=AL7, first strand: chain 'p' and resid 22 through 28 removed outlier: 4.435A pdb=" N GLU p 23 " --> pdb=" O VAL p 61 " (cutoff:3.500A) removed outlier: 5.748A pdb=" N VAL p 61 " --> pdb=" O GLU p 23 " (cutoff:3.500A) removed outlier: 5.895A pdb=" N ILE p 57 " --> pdb=" O ASN p 27 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'p' and resid 124 through 131 Processing sheet with id=AL9, first strand: chain 's' and resid 22 through 28 removed outlier: 4.436A pdb=" N GLU s 23 " --> pdb=" O VAL s 61 " (cutoff:3.500A) removed outlier: 5.747A pdb=" N VAL s 61 " --> pdb=" O GLU s 23 " (cutoff:3.500A) removed outlier: 5.894A pdb=" N ILE s 57 " --> pdb=" O ASN s 27 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 's' and resid 124 through 131 Processing sheet with id=AM2, first strand: chain 'w' and resid 22 through 28 removed outlier: 4.435A pdb=" N GLU w 23 " --> pdb=" O VAL w 61 " (cutoff:3.500A) removed outlier: 5.747A pdb=" N VAL w 61 " --> pdb=" O GLU w 23 " (cutoff:3.500A) removed outlier: 5.894A pdb=" N ILE w 57 " --> pdb=" O ASN w 27 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'w' and resid 124 through 131 Processing sheet with id=AM4, first strand: chain 'v' and resid 22 through 28 removed outlier: 4.408A pdb=" N GLU v 23 " --> pdb=" O VAL v 61 " (cutoff:3.500A) removed outlier: 5.728A pdb=" N VAL v 61 " --> pdb=" O GLU v 23 " (cutoff:3.500A) removed outlier: 5.899A pdb=" N ILE v 57 " --> pdb=" O ASN v 27 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'v' and resid 124 through 131 Processing sheet with id=AM6, first strand: chain 'u' and resid 22 through 28 removed outlier: 4.408A pdb=" N GLU u 23 " --> pdb=" O VAL u 61 " (cutoff:3.500A) removed outlier: 5.727A pdb=" N VAL u 61 " --> pdb=" O GLU u 23 " (cutoff:3.500A) removed outlier: 5.899A pdb=" N ILE u 57 " --> pdb=" O ASN u 27 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'u' and resid 124 through 131 Processing sheet with id=AM8, first strand: chain 'f' and resid 22 through 28 removed outlier: 4.407A pdb=" N GLU f 23 " --> pdb=" O VAL f 61 " (cutoff:3.500A) removed outlier: 5.728A pdb=" N VAL f 61 " --> pdb=" O GLU f 23 " (cutoff:3.500A) removed outlier: 5.899A pdb=" N ILE f 57 " --> pdb=" O ASN f 27 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'f' and resid 124 through 131 Processing sheet with id=AN1, first strand: chain 'i' and resid 22 through 28 removed outlier: 4.408A pdb=" N GLU i 23 " --> pdb=" O VAL i 61 " (cutoff:3.500A) removed outlier: 5.727A pdb=" N VAL i 61 " --> pdb=" O GLU i 23 " (cutoff:3.500A) removed outlier: 5.900A pdb=" N ILE i 57 " --> pdb=" O ASN i 27 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'i' and resid 124 through 131 Processing sheet with id=AN3, first strand: chain 'l' and resid 22 through 28 removed outlier: 4.407A pdb=" N GLU l 23 " --> pdb=" O VAL l 61 " (cutoff:3.500A) removed outlier: 5.727A pdb=" N VAL l 61 " --> pdb=" O GLU l 23 " (cutoff:3.500A) removed outlier: 5.899A pdb=" N ILE l 57 " --> pdb=" O ASN l 27 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'l' and resid 124 through 131 Processing sheet with id=AN5, first strand: chain 'o' and resid 22 through 28 removed outlier: 4.408A pdb=" N GLU o 23 " --> pdb=" O VAL o 61 " (cutoff:3.500A) removed outlier: 5.727A pdb=" N VAL o 61 " --> pdb=" O GLU o 23 " (cutoff:3.500A) removed outlier: 5.899A pdb=" N ILE o 57 " --> pdb=" O ASN o 27 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'o' and resid 124 through 131 Processing sheet with id=AN7, first strand: chain 'r' and resid 22 through 28 removed outlier: 4.407A pdb=" N GLU r 23 " --> pdb=" O VAL r 61 " (cutoff:3.500A) removed outlier: 5.727A pdb=" N VAL r 61 " --> pdb=" O GLU r 23 " (cutoff:3.500A) removed outlier: 5.899A pdb=" N ILE r 57 " --> pdb=" O ASN r 27 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'r' and resid 124 through 131 Processing sheet with id=AN9, first strand: chain 'a0' and resid 61 through 62 removed outlier: 6.613A pdb=" N VALa0 61 " --> pdb=" O ILEa0 104 " (cutoff:3.500A) removed outlier: 8.387A pdb=" N ASPa0 106 " --> pdb=" O VALa0 61 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'a0' and resid 111 through 116 Processing sheet with id=AO2, first strand: chain 'Y' and resid 61 through 62 removed outlier: 6.613A pdb=" N VAL Y 61 " --> pdb=" O ILE Y 104 " (cutoff:3.500A) removed outlier: 8.387A pdb=" N ASP Y 106 " --> pdb=" O VAL Y 61 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'Y' and resid 111 through 116 Processing sheet with id=AO4, first strand: chain 'Z' and resid 61 through 62 removed outlier: 6.613A pdb=" N VAL Z 61 " --> pdb=" O ILE Z 104 " (cutoff:3.500A) removed outlier: 8.387A pdb=" N ASP Z 106 " --> pdb=" O VAL Z 61 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'Z' and resid 111 through 116 Processing sheet with id=AO6, first strand: chain '2' and resid 61 through 62 removed outlier: 6.614A pdb=" N VAL 2 61 " --> pdb=" O ILE 2 104 " (cutoff:3.500A) removed outlier: 8.386A pdb=" N ASP 2 106 " --> pdb=" O VAL 2 61 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain '2' and resid 111 through 116 Processing sheet with id=AO8, first strand: chain '4' and resid 61 through 62 removed outlier: 6.613A pdb=" N VAL 4 61 " --> pdb=" O ILE 4 104 " (cutoff:3.500A) removed outlier: 8.386A pdb=" N ASP 4 106 " --> pdb=" O VAL 4 61 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain '4' and resid 111 through 116 Processing sheet with id=AP1, first strand: chain '6' and resid 61 through 62 removed outlier: 6.613A pdb=" N VAL 6 61 " --> pdb=" O ILE 6 104 " (cutoff:3.500A) removed outlier: 8.387A pdb=" N ASP 6 106 " --> pdb=" O VAL 6 61 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain '6' and resid 111 through 116 Processing sheet with id=AP3, first strand: chain '8' and resid 61 through 62 removed outlier: 6.613A pdb=" N VAL 8 61 " --> pdb=" O ILE 8 104 " (cutoff:3.500A) removed outlier: 8.386A pdb=" N ASP 8 106 " --> pdb=" O VAL 8 61 " (cutoff:3.500A) Processing sheet with id=AP4, first strand: chain '8' and resid 111 through 116 Processing sheet with id=AP5, first strand: chain 'b0' and resid 61 through 62 removed outlier: 6.647A pdb=" N VALb0 61 " --> pdb=" O ILEb0 104 " (cutoff:3.500A) removed outlier: 8.427A pdb=" N ASPb0 106 " --> pdb=" O VALb0 61 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'b0' and resid 111 through 116 Processing sheet with id=AP7, first strand: chain 'y' and resid 61 through 62 removed outlier: 6.647A pdb=" N VAL y 61 " --> pdb=" O ILE y 104 " (cutoff:3.500A) removed outlier: 8.426A pdb=" N ASP y 106 " --> pdb=" O VAL y 61 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'y' and resid 111 through 116 Processing sheet with id=AP9, first strand: chain 'z' and resid 61 through 62 removed outlier: 6.647A pdb=" N VAL z 61 " --> pdb=" O ILE z 104 " (cutoff:3.500A) removed outlier: 8.427A pdb=" N ASP z 106 " --> pdb=" O VAL z 61 " (cutoff:3.500A) Processing sheet with id=AQ1, first strand: chain 'z' and resid 111 through 116 Processing sheet with id=AQ2, first strand: chain '3' and resid 61 through 62 removed outlier: 6.647A pdb=" N VAL 3 61 " --> pdb=" O ILE 3 104 " (cutoff:3.500A) removed outlier: 8.427A pdb=" N ASP 3 106 " --> pdb=" O VAL 3 61 " (cutoff:3.500A) Processing sheet with id=AQ3, first strand: chain '3' and resid 111 through 116 Processing sheet with id=AQ4, first strand: chain '5' and resid 61 through 62 removed outlier: 6.647A pdb=" N VAL 5 61 " --> pdb=" O ILE 5 104 " (cutoff:3.500A) removed outlier: 8.426A pdb=" N ASP 5 106 " --> pdb=" O VAL 5 61 " (cutoff:3.500A) Processing sheet with id=AQ5, first strand: chain '5' and resid 111 through 116 Processing sheet with id=AQ6, first strand: chain '7' and resid 61 through 62 removed outlier: 6.647A pdb=" N VAL 7 61 " --> pdb=" O ILE 7 104 " (cutoff:3.500A) removed outlier: 8.427A pdb=" N ASP 7 106 " --> pdb=" O VAL 7 61 " (cutoff:3.500A) Processing sheet with id=AQ7, first strand: chain '7' and resid 111 through 116 Processing sheet with id=AQ8, first strand: chain '9' and resid 61 through 62 removed outlier: 6.646A pdb=" N VAL 9 61 " --> pdb=" O ILE 9 104 " (cutoff:3.500A) removed outlier: 8.426A pdb=" N ASP 9 106 " --> pdb=" O VAL 9 61 " (cutoff:3.500A) Processing sheet with id=AQ9, first strand: chain '9' and resid 111 through 116 4666 hydrogen bonds defined for protein. 13398 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: 42.96 Time building geometry restraints manager: 28.50 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 30848 1.34 - 1.46: 20190 1.46 - 1.58: 44858 1.58 - 1.70: 0 1.70 - 1.81: 344 Bond restraints: 96240 Sorted by residual: bond pdb=" CA ASP A 341 " pdb=" CB ASP A 341 " ideal model delta sigma weight residual 1.532 1.548 -0.015 1.43e-02 4.89e+03 1.12e+00 bond pdb=" CA ASP D 341 " pdb=" CB ASP D 341 " ideal model delta sigma weight residual 1.532 1.548 -0.015 1.43e-02 4.89e+03 1.12e+00 bond pdb=" CA ASP G 341 " pdb=" CB ASP G 341 " ideal model delta sigma weight residual 1.532 1.547 -0.015 1.43e-02 4.89e+03 1.10e+00 bond pdb=" CA ASP S 341 " pdb=" CB ASP S 341 " ideal model delta sigma weight residual 1.532 1.547 -0.015 1.43e-02 4.89e+03 1.07e+00 bond pdb=" CA ASP M 341 " pdb=" CB ASP M 341 " ideal model delta sigma weight residual 1.532 1.547 -0.015 1.43e-02 4.89e+03 1.07e+00 ... (remaining 96235 not shown) Histogram of bond angle deviations from ideal: 99.08 - 106.07: 1371 106.07 - 113.06: 52885 113.06 - 120.04: 32732 120.04 - 127.03: 42410 127.03 - 134.02: 594 Bond angle restraints: 129992 Sorted by residual: angle pdb=" N SER s 141 " pdb=" CA SER s 141 " pdb=" C SER s 141 " ideal model delta sigma weight residual 110.91 115.65 -4.74 1.17e+00 7.31e-01 1.64e+01 angle pdb=" N SER w 141 " pdb=" CA SER w 141 " pdb=" C SER w 141 " ideal model delta sigma weight residual 110.91 115.64 -4.73 1.17e+00 7.31e-01 1.63e+01 angle pdb=" N SER x 141 " pdb=" CA SER x 141 " pdb=" C SER x 141 " ideal model delta sigma weight residual 110.91 115.64 -4.73 1.17e+00 7.31e-01 1.63e+01 angle pdb=" N SER j 141 " pdb=" CA SER j 141 " pdb=" C SER j 141 " ideal model delta sigma weight residual 110.91 115.64 -4.73 1.17e+00 7.31e-01 1.63e+01 angle pdb=" N SER d 141 " pdb=" CA SER d 141 " pdb=" C SER d 141 " ideal model delta sigma weight residual 110.91 115.62 -4.71 1.17e+00 7.31e-01 1.62e+01 ... (remaining 129987 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.17: 55352 15.17 - 30.34: 3064 30.34 - 45.52: 496 45.52 - 60.69: 216 60.69 - 75.86: 16 Dihedral angle restraints: 59144 sinusoidal: 24304 harmonic: 34840 Sorted by residual: dihedral pdb=" CA SER g 141 " pdb=" C SER g 141 " pdb=" N SER g 142 " pdb=" CA SER g 142 " ideal model delta harmonic sigma weight residual 180.00 157.26 22.74 0 5.00e+00 4.00e-02 2.07e+01 dihedral pdb=" CA SER p 141 " pdb=" C SER p 141 " pdb=" N SER p 142 " pdb=" CA SER p 142 " ideal model delta harmonic sigma weight residual 180.00 157.26 22.74 0 5.00e+00 4.00e-02 2.07e+01 dihedral pdb=" CA SER w 141 " pdb=" C SER w 141 " pdb=" N SER w 142 " pdb=" CA SER w 142 " ideal model delta harmonic sigma weight residual 180.00 157.29 22.71 0 5.00e+00 4.00e-02 2.06e+01 ... (remaining 59141 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.033: 9827 0.033 - 0.067: 3160 0.067 - 0.100: 1088 0.100 - 0.134: 663 0.134 - 0.167: 62 Chirality restraints: 14800 Sorted by residual: chirality pdb=" CA ILEb0 141 " pdb=" N ILEb0 141 " pdb=" C ILEb0 141 " pdb=" CB ILEb0 141 " both_signs ideal model delta sigma weight residual False 2.43 2.60 -0.17 2.00e-01 2.50e+01 6.99e-01 chirality pdb=" CA ILE z 141 " pdb=" N ILE z 141 " pdb=" C ILE z 141 " pdb=" CB ILE z 141 " both_signs ideal model delta sigma weight residual False 2.43 2.60 -0.17 2.00e-01 2.50e+01 6.90e-01 chirality pdb=" CA ILE 1 141 " pdb=" N ILE 1 141 " pdb=" C ILE 1 141 " pdb=" CB ILE 1 141 " both_signs ideal model delta sigma weight residual False 2.43 2.60 -0.17 2.00e-01 2.50e+01 6.88e-01 ... (remaining 14797 not shown) Planarity restraints: 16616 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C TYR 7 139 " -0.032 5.00e-02 4.00e+02 4.82e-02 3.72e+00 pdb=" N PRO 7 140 " 0.083 5.00e-02 4.00e+02 pdb=" CA PRO 7 140 " -0.025 5.00e-02 4.00e+02 pdb=" CD PRO 7 140 " -0.027 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TYR 1 139 " 0.032 5.00e-02 4.00e+02 4.82e-02 3.72e+00 pdb=" N PRO 1 140 " -0.083 5.00e-02 4.00e+02 pdb=" CA PRO 1 140 " 0.025 5.00e-02 4.00e+02 pdb=" CD PRO 1 140 " 0.027 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TYR 9 139 " -0.032 5.00e-02 4.00e+02 4.82e-02 3.72e+00 pdb=" N PRO 9 140 " 0.083 5.00e-02 4.00e+02 pdb=" CA PRO 9 140 " -0.025 5.00e-02 4.00e+02 pdb=" CD PRO 9 140 " -0.027 5.00e-02 4.00e+02 ... (remaining 16613 not shown) Histogram of nonbonded interaction distances: 2.12 - 2.68: 1671 2.68 - 3.23: 89319 3.23 - 3.79: 136847 3.79 - 4.34: 188201 4.34 - 4.90: 322884 Nonbonded interactions: 738922 Sorted by model distance: nonbonded pdb=" NE2 HIS S 363 " pdb=" OG SER 3 72 " model vdw 2.125 2.520 nonbonded pdb=" NH1 ARG k 74 " pdb=" OE1 GLU j 190 " model vdw 2.163 2.520 nonbonded pdb=" O PHE H 344 " pdb=" OG SER I 348 " model vdw 2.199 2.440 nonbonded pdb=" OG SER t 148 " pdb=" O ASN s 172 " model vdw 2.226 2.440 nonbonded pdb=" NH1 ARG n 74 " pdb=" OE1 GLU m 190 " model vdw 2.232 2.520 ... (remaining 738917 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 'Y' selection = chain 'Z' selection = chain 'a0' selection = chain 'b0' selection = chain 'y' selection = chain 'z' } ncs_group { reference = (chain 'A' and resid 151 through 361) selection = (chain 'B' and resid 151 through 361) selection = chain 'C' selection = (chain 'D' and resid 151 through 361) selection = (chain 'E' and resid 151 through 361) selection = chain 'F' selection = (chain 'G' and resid 151 through 361) selection = (chain 'H' and resid 151 through 361) selection = chain 'I' selection = (chain 'J' and resid 151 through 361) selection = (chain 'K' and resid 151 through 361) selection = chain 'L' selection = (chain 'M' and resid 151 through 361) selection = (chain 'N' and resid 151 through 361) selection = chain 'O' selection = (chain 'P' and resid 151 through 361) selection = (chain 'Q' and resid 151 through 361) selection = chain 'R' selection = (chain 'S' and resid 151 through 361) selection = (chain 'T' and resid 151 through 361) selection = (chain 'U' and resid 151 through 361) selection = (chain 'V' and resid 151 through 361) selection = chain 'W' selection = chain 'X' } ncs_group { reference = 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: 6.460 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: 0.060 Extract box with map and model: 23.700 Check model and map are aligned: 1.040 Set scattering table: 0.640 Process input model: 186.950 Find NCS groups from input model: 5.050 Set up NCS constraints: 1.180 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.340 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 227.440 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8187 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 : 0.003 0.022 96240 Z= 0.182 Angle : 0.581 5.536 129992 Z= 0.360 Chirality : 0.043 0.167 14800 Planarity : 0.003 0.048 16616 Dihedral : 9.929 75.862 36512 Min Nonbonded Distance : 2.125 Molprobity Statistics. All-atom Clashscore : 6.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.43 % Favored : 94.57 % Rotamer: Outliers : 3.52 % Allowed : 6.14 % Favored : 90.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.25 (0.08), residues: 11576 helix: 1.77 (0.08), residues: 4392 sheet: -0.02 (0.10), residues: 2792 loop : -2.38 (0.09), residues: 4392 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP S 183 HIS 0.002 0.000 HIS l 43 PHE 0.008 0.001 PHE 8 150 TYR 0.013 0.001 TYR 9 151 ARG 0.003 0.000 ARG R 161 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23152 Ramachandran restraints generated. 11576 Oldfield, 0 Emsley, 11576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23152 Ramachandran restraints generated. 11576 Oldfield, 0 Emsley, 11576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3818 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 376 poor density : 3442 time to evaluate : 8.804 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 376 outliers final: 122 residues processed: 3712 average time/residue: 0.9453 time to fit residues: 5817.2192 Evaluate side-chains 2411 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 122 poor density : 2289 time to evaluate : 8.853 Switching outliers to nearest non-outliers outliers start: 122 outliers final: 0 residues processed: 122 average time/residue: 0.8240 time to fit residues: 188.0100 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1144 random chunks: chunk 966 optimal weight: 2.9990 chunk 867 optimal weight: 0.8980 chunk 481 optimal weight: 0.6980 chunk 296 optimal weight: 1.9990 chunk 584 optimal weight: 0.6980 chunk 463 optimal weight: 1.9990 chunk 896 optimal weight: 0.0670 chunk 346 optimal weight: 0.0270 chunk 545 optimal weight: 1.9990 chunk 667 optimal weight: 0.7980 chunk 1038 optimal weight: 4.9990 overall best weight: 0.4576 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 171 ASN ** C 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 275 HIS A 171 ASN a 112 GLN d 60 GLN ** d 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 88 GLN c 112 GLN ** c 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 171 ASN S 210 GLN P 171 ASN M 171 ASN ** J 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 171 ASN G 210 GLN U 171 ASN U 210 GLN ** N 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 291 GLN H 275 HIS E 210 GLN R 171 ASN R 275 HIS L 171 ASN L 210 GLN L 331 GLN ** I 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 215 GLN ** I 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 171 ASN F 210 GLN F 331 GLN F 351 ASN W 171 ASN W 210 GLN W 331 GLN W 351 ASN X 171 ASN b 88 GLN b 112 GLN e 88 GLN e 116 GLN h 88 GLN h 112 GLN k 88 GLN k 112 GLN n 88 GLN n 112 GLN n 196 ASN q 88 GLN t 60 GLN t 88 GLN x 88 GLN g 30 GLN g 60 GLN j 60 GLN m 112 GLN m 196 ASN p 60 GLN ** p 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 27 ASN u 88 GLN ** u 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 88 GLN ** f 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 27 ASN i 88 GLN ** i 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 88 GLN ** l 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 27 ASN o 88 GLN o 112 GLN ** o 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 88 GLN r 112 GLN r 116 GLN a0 127 GLN Y 57 ASN 2 127 GLN 6 127 GLN 8 57 ASN 8 127 GLN Total number of N/Q/H flips: 72 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8249 moved from start: 0.2199 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 96240 Z= 0.175 Angle : 0.531 9.543 129992 Z= 0.281 Chirality : 0.044 0.181 14800 Planarity : 0.003 0.071 16616 Dihedral : 4.432 26.730 12776 Min Nonbonded Distance : 2.021 Molprobity Statistics. All-atom Clashscore : 8.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.47 % Favored : 93.53 % Rotamer: Outliers : 2.74 % Allowed : 14.19 % Favored : 83.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.17 (0.08), residues: 11576 helix: 1.66 (0.08), residues: 4608 sheet: 0.27 (0.10), residues: 2768 loop : -2.51 (0.09), residues: 4200 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP S 183 HIS 0.003 0.000 HIS v 43 PHE 0.014 0.001 PHE H 219 TYR 0.018 0.001 TYR 7 128 ARG 0.005 0.001 ARG 5 142 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23152 Ramachandran restraints generated. 11576 Oldfield, 0 Emsley, 11576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23152 Ramachandran restraints generated. 11576 Oldfield, 0 Emsley, 11576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2793 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 293 poor density : 2500 time to evaluate : 8.465 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 293 outliers final: 141 residues processed: 2668 average time/residue: 0.9128 time to fit residues: 4095.9359 Evaluate side-chains 2259 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 141 poor density : 2118 time to evaluate : 8.263 Switching outliers to nearest non-outliers outliers start: 141 outliers final: 0 residues processed: 141 average time/residue: 0.7078 time to fit residues: 201.0915 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1144 random chunks: chunk 577 optimal weight: 1.9990 chunk 322 optimal weight: 2.9990 chunk 864 optimal weight: 1.9990 chunk 707 optimal weight: 1.9990 chunk 286 optimal weight: 2.9990 chunk 1040 optimal weight: 1.9990 chunk 1124 optimal weight: 1.9990 chunk 926 optimal weight: 0.0050 chunk 1032 optimal weight: 1.9990 chunk 354 optimal weight: 0.9990 chunk 834 optimal weight: 0.9990 overall best weight: 1.2002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 275 HIS ** C 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 210 GLN ** a 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 60 GLN d 88 GLN ** d 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 43 HIS c 60 GLN c 88 GLN c 112 GLN ** c 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 210 GLN P 299 ASN M 210 GLN M 221 ASN J 171 ASN ** J 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 171 ASN ** D 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 270 ASN R 215 GLN O 275 HIS O 291 GLN ** I 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 351 ASN ** W 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 275 HIS W 351 ASN ** X 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 88 GLN ** b 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 165 ASN e 43 HIS h 30 GLN h 88 GLN h 112 GLN ** h 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 165 ASN h 196 ASN n 88 GLN ** n 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 165 ASN n 196 ASN ** q 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 88 GLN ** t 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 196 ASN x 88 GLN x 116 GLN g 112 GLN m 196 ASN ** p 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 172 ASN ** s 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 196 ASN ** w 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 43 HIS v 88 GLN ** v 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 27 ASN u 43 HIS u 88 GLN ** u 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 88 GLN ** f 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 27 ASN i 88 GLN ** i 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 43 HIS l 88 GLN o 27 ASN o 43 HIS o 88 GLN o 112 GLN o 116 GLN r 43 HIS r 88 GLN r 112 GLN ** r 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 127 GLN 8 127 GLN 3 41 GLN Total number of N/Q/H flips: 61 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8352 moved from start: 0.2962 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.050 96240 Z= 0.327 Angle : 0.588 8.159 129992 Z= 0.314 Chirality : 0.046 0.205 14800 Planarity : 0.004 0.062 16616 Dihedral : 4.651 27.183 12776 Min Nonbonded Distance : 2.015 Molprobity Statistics. All-atom Clashscore : 8.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.50 % Favored : 93.50 % Rotamer: Outliers : 3.31 % Allowed : 15.05 % Favored : 81.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.17 (0.08), residues: 11576 helix: 1.40 (0.08), residues: 4624 sheet: 0.39 (0.10), residues: 2944 loop : -2.39 (0.09), residues: 4008 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP E 364 HIS 0.004 0.001 HIS l 43 PHE 0.017 0.002 PHE 2 49 TYR 0.022 0.002 TYR Z 58 ARG 0.008 0.001 ARG X 208 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23152 Ramachandran restraints generated. 11576 Oldfield, 0 Emsley, 11576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23152 Ramachandran restraints generated. 11576 Oldfield, 0 Emsley, 11576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2600 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 354 poor density : 2246 time to evaluate : 11.005 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 outliers start: 354 outliers final: 168 residues processed: 2478 average time/residue: 0.9304 time to fit residues: 3854.7162 Evaluate side-chains 2234 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 168 poor density : 2066 time to evaluate : 8.488 Switching outliers to nearest non-outliers outliers start: 168 outliers final: 0 residues processed: 168 average time/residue: 0.7030 time to fit residues: 235.0982 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1144 random chunks: chunk 1028 optimal weight: 0.0040 chunk 782 optimal weight: 0.9980 chunk 540 optimal weight: 5.9990 chunk 115 optimal weight: 0.7980 chunk 496 optimal weight: 1.9990 chunk 698 optimal weight: 2.9990 chunk 1044 optimal weight: 1.9990 chunk 1105 optimal weight: 0.9980 chunk 545 optimal weight: 0.6980 chunk 989 optimal weight: 1.9990 chunk 298 optimal weight: 2.9990 overall best weight: 0.6992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 171 ASN A 210 GLN ** a 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 79 ASN ** d 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 88 GLN ** c 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 210 GLN ** J 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 178 GLN G 210 GLN G 221 ASN N 171 ASN V 210 GLN R 351 ASN O 291 GLN L 331 GLN ** I 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 351 ASN ** W 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 88 GLN ** b 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 196 ASN h 60 GLN h 88 GLN ** h 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 196 ASN k 88 GLN k 165 ASN n 88 GLN ** n 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 196 ASN q 116 GLN t 88 GLN ** t 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 165 ASN t 196 ASN x 88 GLN x 116 GLN g 112 GLN g 116 GLN j 116 GLN p 116 GLN ** p 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 27 ASN u 88 GLN ** u 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 88 GLN ** f 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 27 ASN i 88 GLN ** i 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 88 GLN ** l 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 27 ASN o 88 GLN o 112 GLN o 116 GLN r 88 GLN r 112 GLN ** r 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 127 GLN 3 41 GLN 5 79 ASN 9 79 ASN Total number of N/Q/H flips: 49 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8320 moved from start: 0.3174 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.062 96240 Z= 0.214 Angle : 0.532 8.316 129992 Z= 0.286 Chirality : 0.044 0.185 14800 Planarity : 0.003 0.078 16616 Dihedral : 4.540 30.611 12776 Min Nonbonded Distance : 2.027 Molprobity Statistics. All-atom Clashscore : 8.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.52 % Favored : 93.48 % Rotamer: Outliers : 2.49 % Allowed : 16.63 % Favored : 80.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.04 (0.08), residues: 11576 helix: 1.55 (0.08), residues: 4624 sheet: 0.57 (0.10), residues: 2736 loop : -2.34 (0.09), residues: 4216 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP S 364 HIS 0.003 0.001 HIS f 43 PHE 0.013 0.001 PHE J 285 TYR 0.017 0.001 TYR P 328 ARG 0.008 0.001 ARG W 208 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23152 Ramachandran restraints generated. 11576 Oldfield, 0 Emsley, 11576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23152 Ramachandran restraints generated. 11576 Oldfield, 0 Emsley, 11576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2461 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 266 poor density : 2195 time to evaluate : 8.447 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 outliers start: 266 outliers final: 120 residues processed: 2335 average time/residue: 0.9655 time to fit residues: 3768.6759 Evaluate side-chains 2155 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 2035 time to evaluate : 8.350 Switching outliers to nearest non-outliers outliers start: 120 outliers final: 0 residues processed: 120 average time/residue: 0.7176 time to fit residues: 172.6512 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1144 random chunks: chunk 920 optimal weight: 0.9980 chunk 627 optimal weight: 0.0980 chunk 16 optimal weight: 1.9990 chunk 823 optimal weight: 1.9990 chunk 456 optimal weight: 0.3980 chunk 943 optimal weight: 2.9990 chunk 764 optimal weight: 0.8980 chunk 1 optimal weight: 2.9990 chunk 564 optimal weight: 3.9990 chunk 992 optimal weight: 5.9990 chunk 279 optimal weight: 1.9990 overall best weight: 0.8782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 210 GLN ** a 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 116 GLN c 88 GLN ** c 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 299 ASN M 210 GLN G 210 GLN T 171 ASN T 275 HIS K 210 GLN E 171 ASN V 210 GLN R 351 ASN L 331 GLN ** I 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 351 ASN ** W 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 88 GLN ** b 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 196 ASN h 88 GLN ** h 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 196 ASN n 88 GLN ** n 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 196 ASN t 88 GLN ** t 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 196 ASN x 88 GLN x 116 GLN g 116 GLN j 116 GLN m 116 GLN p 172 ASN w 116 GLN ** v 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 27 ASN ** u 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 88 GLN ** f 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 27 ASN ** i 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 88 GLN ** l 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 27 ASN o 112 GLN o 116 GLN r 88 GLN r 112 GLN ** r 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 100 ASN 8 127 GLN y 57 ASN z 41 GLN 3 41 GLN 9 57 ASN Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8337 moved from start: 0.3370 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 96240 Z= 0.252 Angle : 0.545 8.245 129992 Z= 0.293 Chirality : 0.045 0.181 14800 Planarity : 0.003 0.049 16616 Dihedral : 4.531 25.720 12776 Min Nonbonded Distance : 2.041 Molprobity Statistics. All-atom Clashscore : 8.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.76 % Favored : 93.24 % Rotamer: Outliers : 1.81 % Allowed : 18.03 % Favored : 80.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.01 (0.08), residues: 11576 helix: 1.60 (0.08), residues: 4600 sheet: 0.51 (0.10), residues: 2928 loop : -2.35 (0.09), residues: 4048 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 364 HIS 0.002 0.001 HIS T 363 PHE 0.014 0.001 PHE S 285 TYR 0.018 0.001 TYR W 223 ARG 0.007 0.001 ARG y 51 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23152 Ramachandran restraints generated. 11576 Oldfield, 0 Emsley, 11576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23152 Ramachandran restraints generated. 11576 Oldfield, 0 Emsley, 11576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2292 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 193 poor density : 2099 time to evaluate : 8.817 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 outliers start: 193 outliers final: 85 residues processed: 2202 average time/residue: 0.9376 time to fit residues: 3429.5616 Evaluate side-chains 2097 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 85 poor density : 2012 time to evaluate : 8.354 Switching outliers to nearest non-outliers outliers start: 85 outliers final: 0 residues processed: 85 average time/residue: 0.6981 time to fit residues: 122.7998 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1144 random chunks: chunk 372 optimal weight: 0.9990 chunk 995 optimal weight: 0.9990 chunk 218 optimal weight: 3.9990 chunk 649 optimal weight: 0.5980 chunk 272 optimal weight: 1.9990 chunk 1106 optimal weight: 1.9990 chunk 918 optimal weight: 0.8980 chunk 512 optimal weight: 2.9990 chunk 92 optimal weight: 0.7980 chunk 366 optimal weight: 1.9990 chunk 581 optimal weight: 1.9990 overall best weight: 0.8584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 210 GLN ** a 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 100 ASN d 116 GLN ** d 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 171 ASN H 171 ASN V 210 GLN R 210 GLN R 351 ASN F 210 GLN F 214 ASN ** W 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 88 GLN ** b 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 196 ASN e 165 ASN h 88 GLN ** h 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 196 ASN k 88 GLN n 88 GLN ** n 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 196 ASN q 116 GLN t 88 GLN ** t 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 196 ASN x 88 GLN x 116 GLN g 116 GLN j 116 GLN ** m 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 27 ASN ** u 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 88 GLN ** f 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 27 ASN ** i 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 88 GLN ** l 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 27 ASN o 112 GLN o 116 GLN r 88 GLN ** r 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 100 ASN 8 100 ASN 8 127 GLN y 119 ASN z 79 ASN Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8336 moved from start: 0.3529 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 96240 Z= 0.248 Angle : 0.546 8.671 129992 Z= 0.294 Chirality : 0.045 0.179 14800 Planarity : 0.003 0.049 16616 Dihedral : 4.545 30.836 12776 Min Nonbonded Distance : 2.041 Molprobity Statistics. All-atom Clashscore : 8.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.00 % Favored : 93.00 % Rotamer: Outliers : 1.66 % Allowed : 18.95 % Favored : 79.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % 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: 0.07 (0.08), residues: 11576 helix: 1.60 (0.08), residues: 4624 sheet: 0.52 (0.09), residues: 3008 loop : -2.31 (0.09), residues: 3944 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP 7 95 HIS 0.002 0.001 HIS T 363 PHE 0.014 0.001 PHE M 285 TYR 0.017 0.001 TYR o 107 ARG 0.007 0.001 ARG R 197 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23152 Ramachandran restraints generated. 11576 Oldfield, 0 Emsley, 11576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23152 Ramachandran restraints generated. 11576 Oldfield, 0 Emsley, 11576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2257 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 177 poor density : 2080 time to evaluate : 8.672 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 outliers start: 177 outliers final: 87 residues processed: 2164 average time/residue: 0.9741 time to fit residues: 3503.2851 Evaluate side-chains 2123 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 87 poor density : 2036 time to evaluate : 8.420 Switching outliers to nearest non-outliers outliers start: 87 outliers final: 0 residues processed: 87 average time/residue: 0.7135 time to fit residues: 129.4813 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1144 random chunks: chunk 1067 optimal weight: 0.9980 chunk 124 optimal weight: 0.6980 chunk 630 optimal weight: 0.8980 chunk 808 optimal weight: 0.9980 chunk 626 optimal weight: 0.5980 chunk 931 optimal weight: 0.6980 chunk 618 optimal weight: 1.9990 chunk 1102 optimal weight: 2.9990 chunk 690 optimal weight: 0.6980 chunk 672 optimal weight: 0.3980 chunk 509 optimal weight: 3.9990 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 100 ASN 0 137 HIS d 116 GLN ** d 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 171 ASN V 210 GLN R 351 ASN L 210 GLN L 214 ASN ** I 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 243 ASN ** I 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 88 GLN b 116 GLN b 196 ASN h 88 GLN ** h 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 196 ASN k 88 GLN n 88 GLN ** n 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 196 ASN t 88 GLN t 116 GLN t 196 ASN x 88 GLN x 116 GLN g 116 GLN g 196 ASN j 116 GLN ** m 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 27 ASN ** u 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 88 GLN ** f 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 27 ASN ** i 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 88 GLN ** l 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 27 ASN o 112 GLN o 116 GLN r 88 GLN ** r 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 100 ASN Y 137 HIS 4 137 HIS 8 100 ASN 8 127 GLN z 41 GLN 3 41 GLN 9 119 ASN Total number of N/Q/H flips: 41 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8315 moved from start: 0.3617 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 96240 Z= 0.204 Angle : 0.533 8.061 129992 Z= 0.288 Chirality : 0.044 0.176 14800 Planarity : 0.003 0.062 16616 Dihedral : 4.480 31.534 12776 Min Nonbonded Distance : 2.048 Molprobity Statistics. All-atom Clashscore : 8.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.78 % Favored : 93.22 % Rotamer: Outliers : 1.22 % Allowed : 19.51 % Favored : 79.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % 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: 0.14 (0.08), residues: 11576 helix: 1.73 (0.08), residues: 4600 sheet: 0.54 (0.10), residues: 3008 loop : -2.33 (0.09), residues: 3968 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP z 95 HIS 0.002 0.000 HIS f 43 PHE 0.017 0.001 PHE C 219 TYR 0.016 0.001 TYR o 107 ARG 0.009 0.001 ARG O 208 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23152 Ramachandran restraints generated. 11576 Oldfield, 0 Emsley, 11576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23152 Ramachandran restraints generated. 11576 Oldfield, 0 Emsley, 11576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2254 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 130 poor density : 2124 time to evaluate : 10.806 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 outliers start: 130 outliers final: 71 residues processed: 2183 average time/residue: 0.9594 time to fit residues: 3480.0312 Evaluate side-chains 2116 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 71 poor density : 2045 time to evaluate : 9.012 Switching outliers to nearest non-outliers outliers start: 71 outliers final: 0 residues processed: 71 average time/residue: 0.7406 time to fit residues: 112.6019 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1144 random chunks: chunk 682 optimal weight: 2.9990 chunk 440 optimal weight: 0.6980 chunk 658 optimal weight: 1.9990 chunk 332 optimal weight: 4.9990 chunk 216 optimal weight: 0.7980 chunk 213 optimal weight: 0.7980 chunk 701 optimal weight: 0.7980 chunk 751 optimal weight: 0.9980 chunk 545 optimal weight: 1.9990 chunk 102 optimal weight: 2.9990 chunk 866 optimal weight: 4.9990 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 100 ASN 0 137 HIS 1 119 ASN d 116 GLN ** d 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 210 GLN ** J 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 360 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 360 ASN ** U 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 210 GLN ** L 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 210 GLN ** W 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 88 GLN b 196 ASN h 88 GLN ** h 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 196 ASN k 60 GLN n 88 GLN ** n 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 196 ASN q 112 GLN q 116 GLN t 88 GLN t 196 ASN x 88 GLN x 116 GLN j 116 GLN ** m 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 88 GLN ** v 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 27 ASN u 88 GLN ** u 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 88 GLN ** f 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 27 ASN ** i 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 27 ASN o 116 GLN o 196 ASN r 88 GLN ** r 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 137 HIS 4 100 ASN 4 137 HIS 8 100 ASN 8 127 GLN y 119 ASN z 41 GLN 9 119 ASN Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8331 moved from start: 0.3719 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 96240 Z= 0.242 Angle : 0.552 7.833 129992 Z= 0.298 Chirality : 0.045 0.187 14800 Planarity : 0.003 0.051 16616 Dihedral : 4.509 26.188 12776 Min Nonbonded Distance : 2.036 Molprobity Statistics. All-atom Clashscore : 9.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.01 % Favored : 92.99 % Rotamer: Outliers : 0.98 % Allowed : 20.28 % Favored : 78.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.12 (0.08), residues: 11576 helix: 1.69 (0.08), residues: 4600 sheet: 0.53 (0.10), residues: 3008 loop : -2.31 (0.09), residues: 3968 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 364 HIS 0.002 0.001 HIS T 363 PHE 0.017 0.001 PHE I 219 TYR 0.026 0.001 TYR P 328 ARG 0.009 0.001 ARG L 197 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23152 Ramachandran restraints generated. 11576 Oldfield, 0 Emsley, 11576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23152 Ramachandran restraints generated. 11576 Oldfield, 0 Emsley, 11576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2196 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 105 poor density : 2091 time to evaluate : 8.552 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 outliers start: 105 outliers final: 59 residues processed: 2140 average time/residue: 0.9672 time to fit residues: 3435.3512 Evaluate side-chains 2086 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 59 poor density : 2027 time to evaluate : 8.418 Switching outliers to nearest non-outliers outliers start: 59 outliers final: 0 residues processed: 59 average time/residue: 0.6947 time to fit residues: 89.5829 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1144 random chunks: chunk 1003 optimal weight: 1.9990 chunk 1056 optimal weight: 2.9990 chunk 963 optimal weight: 0.6980 chunk 1027 optimal weight: 4.9990 chunk 618 optimal weight: 0.3980 chunk 447 optimal weight: 1.9990 chunk 806 optimal weight: 0.1980 chunk 315 optimal weight: 0.8980 chunk 928 optimal weight: 0.5980 chunk 971 optimal weight: 2.9990 chunk 1023 optimal weight: 2.9990 overall best weight: 0.5580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 171 ASN A 210 GLN ** a 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 137 HIS 1 119 ASN ** d 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 171 ASN ** P 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 360 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 171 ASN V 210 GLN O 291 GLN ** O 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 171 ASN ** I 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 214 ASN ** F 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 88 GLN b 116 GLN b 196 ASN h 88 GLN ** h 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 196 ASN ** n 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 196 ASN t 88 GLN t 116 GLN t 196 ASN j 116 GLN ** m 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 116 GLN ** p 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 88 GLN ** v 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 27 ASN ** u 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 88 GLN ** f 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 27 ASN ** i 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 27 ASN ** o 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 60 GLN r 88 GLN ** r 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 137 HIS 4 100 ASN 4 137 HIS 8 127 GLN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8305 moved from start: 0.3784 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 96240 Z= 0.198 Angle : 0.541 8.028 129992 Z= 0.293 Chirality : 0.044 0.180 14800 Planarity : 0.003 0.073 16616 Dihedral : 4.463 28.598 12776 Min Nonbonded Distance : 2.030 Molprobity Statistics. All-atom Clashscore : 9.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.95 % Favored : 93.05 % Rotamer: Outliers : 0.58 % Allowed : 20.71 % Favored : 78.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.19 (0.08), residues: 11576 helix: 1.81 (0.08), residues: 4576 sheet: 0.57 (0.10), residues: 2944 loop : -2.31 (0.09), residues: 4056 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP 3 95 HIS 0.002 0.000 HIS f 43 PHE 0.018 0.001 PHE C 219 TYR 0.022 0.001 TYR U 223 ARG 0.012 0.001 ARG y 51 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23152 Ramachandran restraints generated. 11576 Oldfield, 0 Emsley, 11576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23152 Ramachandran restraints generated. 11576 Oldfield, 0 Emsley, 11576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2179 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 2117 time to evaluate : 8.335 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 62 outliers final: 34 residues processed: 2142 average time/residue: 0.9598 time to fit residues: 3417.1566 Evaluate side-chains 2064 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 2030 time to evaluate : 8.468 Switching outliers to nearest non-outliers outliers start: 34 outliers final: 0 residues processed: 34 average time/residue: 0.7163 time to fit residues: 57.2402 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1144 random chunks: chunk 674 optimal weight: 1.9990 chunk 1086 optimal weight: 1.9990 chunk 663 optimal weight: 0.0870 chunk 515 optimal weight: 2.9990 chunk 755 optimal weight: 1.9990 chunk 1139 optimal weight: 3.9990 chunk 1048 optimal weight: 0.1980 chunk 907 optimal weight: 2.9990 chunk 94 optimal weight: 2.9990 chunk 701 optimal weight: 0.5980 chunk 556 optimal weight: 0.9990 overall best weight: 0.7762 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 116 GLN 0 137 HIS ** d 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 360 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 210 GLN D 331 GLN ** U 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 360 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 214 ASN L 331 GLN ** F 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 351 ASN ** X 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 196 ASN h 88 GLN ** h 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 196 ASN n 88 GLN ** n 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 196 ASN q 116 GLN t 88 GLN t 196 ASN x 88 GLN g 116 GLN m 116 GLN ** p 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 165 ASN ** w 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 88 GLN ** v 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 27 ASN ** u 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 88 GLN ** f 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 27 ASN ** i 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 27 ASN o 116 GLN o 196 ASN ** r 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 137 HIS 4 100 ASN 4 137 HIS 8 127 GLN Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8323 moved from start: 0.3843 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 96240 Z= 0.238 Angle : 0.566 9.556 129992 Z= 0.306 Chirality : 0.045 0.203 14800 Planarity : 0.004 0.106 16616 Dihedral : 4.520 27.403 12776 Min Nonbonded Distance : 2.032 Molprobity Statistics. All-atom Clashscore : 9.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.07 % Favored : 92.93 % Rotamer: Outliers : 0.32 % Allowed : 21.23 % Favored : 78.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.16 (0.08), residues: 11576 helix: 1.75 (0.08), residues: 4576 sheet: 0.53 (0.09), residues: 3008 loop : -2.29 (0.09), residues: 3992 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP R 183 HIS 0.002 0.001 HIS T 363 PHE 0.021 0.001 PHE I 219 TYR 0.022 0.001 TYR U 223 ARG 0.011 0.001 ARG W 208 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23152 Ramachandran restraints generated. 11576 Oldfield, 0 Emsley, 11576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23152 Ramachandran restraints generated. 11576 Oldfield, 0 Emsley, 11576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2084 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 2050 time to evaluate : 8.455 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 outliers start: 34 outliers final: 15 residues processed: 2060 average time/residue: 1.0023 time to fit residues: 3424.3948 Evaluate side-chains 2015 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 2000 time to evaluate : 8.375 Switching outliers to nearest non-outliers outliers start: 15 outliers final: 0 residues processed: 15 average time/residue: 0.7151 time to fit residues: 32.1096 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Traceback (most recent call last): File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/build/../modules/phenix/phenix/command_line/real_space_refine.py", line 8, in run_program(real_space_refine.Program) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/cctbx_project/iotbx/cli_parser.py", line 931, in run_program task.run() File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/phenix/phenix/programs/real_space_refine.py", line 191, in run log = self.logger) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/phenix/phenix/refinement/rsr/wrappers.py", line 58, in __init__ log = log) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 297, in __init__ self.caller(self.refine_xyz) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 312, in caller func() File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 673, in refine_xyz self.minimization_no_ncs() File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 737, in minimization_no_ncs log = self.log) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 51, in __init__ gradients_method = gradients_method) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/cctbx_project/mmtbx/refinement/real_space/weight.py", line 87, in __init__ rms_angles_limit = rms_angles_limit) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 368, in refine rms_angles_limit = rms_angles_limit) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 235, in __init__ weight = weight) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 112, in refine states_collector = self.states_accumulator) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/cctbx_project/cctbx/maptbx/real_space_refinement_simple.py", line 174, in __init__ exception_handling_params=lbfgs_exception_handling_params) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/cctbx_project/scitbx/lbfgs/__init__.py", line 278, in run line_search) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/cctbx_project/scitbx/lbfgs/__init__.py", line 131, in run_c_plus_plus f, g = target_evaluator.compute_functional_and_gradients() File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/cctbx_project/cctbx/maptbx/real_space_refinement_simple.py", line 245, in compute_functional_and_gradients compute_gradients=True) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1479, in energies_sites flags=flags, sites_cart=sites_cart, site_labels=site_labels) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1381, in pair_proxies check_bonded_distance_cutoff(sites_frac=sites_frac) File "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1262, in check_bonded_distance_cutoff raise RuntimeError(msg) RuntimeError: Bond distance > max_reasonable_bond_distance: 52.2936 > 50: distance: 27 - 50: 6.186 distance: 44 - 50: 5.763 distance: 50 - 51: 6.692 distance: 51 - 52: 8.253 distance: 51 - 54: 5.509 distance: 52 - 57: 5.448 distance: 54 - 55: 7.504 distance: 54 - 56: 7.047 distance: 57 - 58: 3.777 distance: 58 - 59: 7.483 distance: 58 - 61: 3.872 distance: 59 - 60: 23.049 distance: 59 - 63: 13.698 distance: 61 - 62: 14.732 distance: 63 - 64: 7.086 distance: 64 - 65: 3.308 distance: 64 - 67: 15.140 distance: 65 - 66: 4.526 distance: 65 - 71: 6.443 distance: 67 - 68: 17.352 distance: 67 - 69: 4.551 distance: 68 - 70: 15.502 distance: 71 - 72: 7.631 distance: 72 - 73: 13.233 distance: 73 - 74: 13.025 distance: 73 - 75: 3.491 distance: 75 - 76: 7.619 distance: 76 - 77: 4.314 distance: 77 - 78: 9.272 distance: 77 - 79: 16.474 distance: 79 - 80: 13.106 distance: 80 - 81: 17.666 distance: 80 - 83: 18.015 distance: 81 - 82: 17.751 distance: 81 - 86: 25.556 distance: 83 - 84: 11.550 distance: 83 - 85: 24.506 distance: 86 - 87: 28.910 distance: 87 - 88: 7.961 distance: 87 - 90: 14.155 distance: 88 - 89: 20.536 distance: 88 - 94: 19.080 distance: 90 - 91: 16.850 distance: 90 - 92: 23.333 distance: 91 - 93: 3.070 distance: 94 - 95: 5.020 distance: 94 - 147: 5.525 distance: 95 - 96: 6.944 distance: 95 - 98: 7.971 distance: 96 - 97: 6.493 distance: 97 - 144: 19.529 distance: 98 - 99: 7.898 distance: 100 - 101: 9.484 distance: 101 - 102: 9.157 distance: 101 - 104: 4.671 distance: 102 - 103: 13.158 distance: 102 - 105: 3.956 distance: 105 - 106: 4.354 distance: 105 - 136: 3.024 distance: 106 - 107: 8.020 distance: 106 - 109: 8.644 distance: 107 - 114: 5.489 distance: 109 - 110: 4.551 distance: 110 - 111: 3.593 distance: 111 - 112: 8.437 distance: 112 - 113: 9.176