Starting phenix.real_space_refine on Tue Mar 19 17:55:15 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8axn_15702/03_2024/8axn_15702.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8axn_15702/03_2024/8axn_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_15702/03_2024/8axn_15702.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8axn_15702/03_2024/8axn_15702.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8axn_15702/03_2024/8axn_15702.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8axn_15702/03_2024/8axn_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: 0.24s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/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: 36.76, per 1000 atoms: 0.39 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: 28.00 Conformation dependent library (CDL) restraints added in 12.4 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: 7.65 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: 48.01 Time building geometry restraints manager: 30.86 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: 6.420 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.080 Extract box with map and model: 24.080 Check model and map are aligned: 1.030 Set scattering table: 0.640 Process input model: 198.700 Find NCS groups from input model: 5.200 Set up NCS constraints: 1.200 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.580 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 239.950 ------------------------------------------------------------------------------- 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 : 8.204 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 161 ARG cc_start: 0.8219 (ttp-170) cc_final: 0.7987 (ttp-170) REVERT: C 208 ARG cc_start: 0.8004 (mtp180) cc_final: 0.7651 (ttm-80) REVERT: C 215 GLN cc_start: 0.8695 (tt0) cc_final: 0.8434 (tt0) REVERT: C 238 LEU cc_start: 0.8540 (OUTLIER) cc_final: 0.8334 (pp) REVERT: C 260 GLU cc_start: 0.8170 (tp30) cc_final: 0.7952 (mm-30) REVERT: C 274 ASP cc_start: 0.8402 (m-30) cc_final: 0.7572 (m-30) REVERT: C 315 GLU cc_start: 0.7506 (tm-30) cc_final: 0.7198 (tm-30) REVERT: C 322 SER cc_start: 0.9019 (t) cc_final: 0.8387 (m) REVERT: C 343 ASP cc_start: 0.8223 (m-30) cc_final: 0.7974 (m-30) REVERT: B 215 GLN cc_start: 0.9026 (tt0) cc_final: 0.8816 (tt0) REVERT: B 251 ASP cc_start: 0.8223 (t70) cc_final: 0.7833 (t0) REVERT: B 297 GLU cc_start: 0.7863 (mt-10) cc_final: 0.7606 (mt-10) REVERT: B 322 SER cc_start: 0.9145 (t) cc_final: 0.8411 (m) REVERT: B 351 ASN cc_start: 0.8493 (t0) cc_final: 0.8246 (t0) REVERT: B 358 MET cc_start: 0.7543 (tpp) cc_final: 0.6848 (mmm) REVERT: A 280 ASP cc_start: 0.8147 (m-30) cc_final: 0.7811 (m-30) REVERT: A 315 GLU cc_start: 0.7472 (tm-30) cc_final: 0.7250 (tp30) REVERT: A 322 SER cc_start: 0.9228 (t) cc_final: 0.8590 (m) REVERT: A 328 TYR cc_start: 0.8704 (m-80) cc_final: 0.8464 (m-80) REVERT: A 341 ASP cc_start: 0.7261 (OUTLIER) cc_final: 0.6784 (t0) REVERT: A 353 LYS cc_start: 0.8377 (mtpm) cc_final: 0.7989 (mmtm) REVERT: A 354 ASP cc_start: 0.7634 (t0) cc_final: 0.7168 (t0) REVERT: A 360 ASN cc_start: 0.7332 (t0) cc_final: 0.6899 (t0) REVERT: a 23 GLU cc_start: 0.8354 (tt0) cc_final: 0.8057 (tt0) REVERT: a 60 GLN cc_start: 0.8422 (mt0) cc_final: 0.8049 (mt0) REVERT: a 83 ARG cc_start: 0.6693 (OUTLIER) cc_final: 0.5944 (mmt90) REVERT: a 178 LYS cc_start: 0.8658 (mttt) cc_final: 0.8368 (mttp) REVERT: 0 41 GLN cc_start: 0.8738 (mm-40) cc_final: 0.8455 (mm110) REVERT: 0 57 ASN cc_start: 0.8531 (t0) cc_final: 0.8105 (t0) REVERT: 0 64 LYS cc_start: 0.8644 (tppt) cc_final: 0.8402 (mmtm) REVERT: 0 79 ASN cc_start: 0.8137 (p0) cc_final: 0.7736 (p0) REVERT: 0 88 THR cc_start: 0.9334 (m) cc_final: 0.9115 (m) REVERT: 0 113 LYS cc_start: 0.8358 (mttt) cc_final: 0.7993 (mtpt) REVERT: 1 65 GLN cc_start: 0.9150 (tp40) cc_final: 0.8919 (tp40) REVERT: 1 79 ASN cc_start: 0.8063 (p0) cc_final: 0.7749 (p0) REVERT: 1 85 GLU cc_start: 0.7977 (mt-10) cc_final: 0.7680 (mt-10) REVERT: 1 88 THR cc_start: 0.9003 (m) cc_final: 0.8666 (p) REVERT: 1 130 LYS cc_start: 0.9216 (mttt) cc_final: 0.8927 (mtmt) REVERT: 1 131 ASP cc_start: 0.8314 (m-30) cc_final: 0.8069 (m-30) REVERT: 1 135 TYR cc_start: 0.8785 (t80) cc_final: 0.8357 (t80) REVERT: 1 145 ILE cc_start: 0.8965 (pt) cc_final: 0.8377 (mm) REVERT: 1 146 SER cc_start: 0.9171 (p) cc_final: 0.8476 (p) REVERT: d 27 ASN cc_start: 0.8803 (m-40) cc_final: 0.8562 (m-40) REVERT: d 42 ARG cc_start: 0.8371 (ttm170) cc_final: 0.8151 (ttm170) REVERT: d 74 ARG cc_start: 0.8393 (ttp80) cc_final: 0.8169 (ttp80) REVERT: d 115 GLU cc_start: 0.8239 (tt0) cc_final: 0.7984 (tt0) REVERT: d 178 LYS cc_start: 0.8541 (mttt) cc_final: 0.8341 (mttp) REVERT: c 135 LEU cc_start: 0.7095 (OUTLIER) cc_final: 0.6761 (mp) REVERT: c 138 LYS cc_start: 0.8166 (OUTLIER) cc_final: 0.7410 (tptt) REVERT: S 167 THR cc_start: 0.8076 (p) cc_final: 0.7433 (p) REVERT: S 172 TYR cc_start: 0.8641 (m-80) cc_final: 0.8110 (m-80) REVERT: S 215 GLN cc_start: 0.9134 (tt0) cc_final: 0.8923 (tt0) REVERT: S 246 LYS cc_start: 0.8265 (mptt) cc_final: 0.7993 (mmmt) REVERT: S 251 ASP cc_start: 0.8299 (t70) cc_final: 0.8083 (t0) REVERT: S 280 ASP cc_start: 0.8304 (m-30) cc_final: 0.7861 (m-30) REVERT: S 322 SER cc_start: 0.9258 (t) cc_final: 0.8510 (m) REVERT: S 341 ASP cc_start: 0.7312 (OUTLIER) cc_final: 0.6924 (t0) REVERT: S 353 LYS cc_start: 0.8281 (mtpm) cc_final: 0.7932 (mmtm) REVERT: S 354 ASP cc_start: 0.7395 (t0) cc_final: 0.7133 (t0) REVERT: S 360 ASN cc_start: 0.7494 (t0) cc_final: 0.6909 (t0) REVERT: P 312 GLU cc_start: 0.8282 (mp0) cc_final: 0.7812 (mp0) REVERT: P 353 LYS cc_start: 0.8298 (mtpm) cc_final: 0.7977 (mmtm) REVERT: P 359 LEU cc_start: 0.7366 (OUTLIER) cc_final: 0.7019 (pt) REVERT: P 360 ASN cc_start: 0.7818 (t0) cc_final: 0.7173 (t0) REVERT: M 215 GLN cc_start: 0.9244 (tt0) cc_final: 0.9001 (tt0) REVERT: M 280 ASP cc_start: 0.8055 (m-30) cc_final: 0.7805 (m-30) REVERT: M 328 TYR cc_start: 0.8624 (m-80) cc_final: 0.8391 (m-80) REVERT: M 341 ASP cc_start: 0.7154 (OUTLIER) cc_final: 0.6707 (t0) REVERT: M 353 LYS cc_start: 0.8419 (mtpm) cc_final: 0.8131 (mmtm) REVERT: M 354 ASP cc_start: 0.7792 (t0) cc_final: 0.7211 (t0) REVERT: M 360 ASN cc_start: 0.7517 (t0) cc_final: 0.6949 (t0) REVERT: J 210 GLN cc_start: 0.8402 (tt0) cc_final: 0.7715 (tt0) REVERT: J 302 THR cc_start: 0.9233 (t) cc_final: 0.8830 (p) REVERT: J 311 ASP cc_start: 0.8281 (m-30) cc_final: 0.7894 (m-30) REVERT: J 319 ARG cc_start: 0.8105 (ttp80) cc_final: 0.7853 (mtp-110) REVERT: J 341 ASP cc_start: 0.7496 (OUTLIER) cc_final: 0.6841 (t0) REVERT: J 353 LYS cc_start: 0.8173 (mtpm) cc_final: 0.7839 (mmtm) REVERT: J 359 LEU cc_start: 0.7513 (OUTLIER) cc_final: 0.7227 (pt) REVERT: J 360 ASN cc_start: 0.7716 (t0) cc_final: 0.7122 (t0) REVERT: G 210 GLN cc_start: 0.8490 (tt0) cc_final: 0.8123 (tt0) REVERT: G 223 TYR cc_start: 0.9070 (OUTLIER) cc_final: 0.8815 (m-10) REVERT: G 322 SER cc_start: 0.8957 (t) cc_final: 0.8655 (m) REVERT: G 344 PHE cc_start: 0.5880 (m-80) cc_final: 0.5370 (m-10) REVERT: G 360 ASN cc_start: 0.7009 (t0) cc_final: 0.6708 (t0) REVERT: D 164 ILE cc_start: 0.9067 (mt) cc_final: 0.8842 (mt) REVERT: D 210 GLN cc_start: 0.8340 (tt0) cc_final: 0.7860 (tt0) REVERT: D 311 ASP cc_start: 0.8229 (m-30) cc_final: 0.7592 (m-30) REVERT: D 319 ARG cc_start: 0.8217 (ttp80) cc_final: 0.7901 (mtp-110) REVERT: D 344 PHE cc_start: 0.6339 (m-80) cc_final: 0.5726 (m-80) REVERT: D 360 ASN cc_start: 0.7288 (t0) cc_final: 0.6747 (t0) REVERT: U 210 GLN cc_start: 0.8282 (tt0) cc_final: 0.7397 (tt0) REVERT: U 215 GLN cc_start: 0.9141 (tt0) cc_final: 0.8893 (tt0) REVERT: U 251 ASP cc_start: 0.8348 (t70) cc_final: 0.8147 (t0) REVERT: U 302 THR cc_start: 0.9202 (t) cc_final: 0.8841 (p) REVERT: U 310 THR cc_start: 0.9008 (p) cc_final: 0.8728 (p) REVERT: U 315 GLU cc_start: 0.7584 (tm-30) cc_final: 0.7377 (tp30) REVERT: U 360 ASN cc_start: 0.7783 (t0) cc_final: 0.7001 (t0) REVERT: T 251 ASP cc_start: 0.8142 (t70) cc_final: 0.7749 (t0) REVERT: T 318 ASN cc_start: 0.8336 (t0) cc_final: 0.8099 (t0) REVERT: T 322 SER cc_start: 0.8846 (t) cc_final: 0.7986 (m) REVERT: T 358 MET cc_start: 0.7184 (tpp) cc_final: 0.6984 (mmm) REVERT: T 362 LYS cc_start: 0.8405 (mttp) cc_final: 0.7932 (mmtt) REVERT: Q 197 ARG cc_start: 0.8189 (ptt90) cc_final: 0.7981 (ptt-90) REVERT: Q 228 VAL cc_start: 0.8734 (t) cc_final: 0.8509 (t) REVERT: Q 233 GLU cc_start: 0.7356 (tt0) cc_final: 0.7102 (tt0) REVERT: Q 251 ASP cc_start: 0.8161 (t70) cc_final: 0.7768 (t0) REVERT: Q 268 LYS cc_start: 0.8469 (mttt) cc_final: 0.8075 (mmmt) REVERT: Q 297 GLU cc_start: 0.7672 (mt-10) cc_final: 0.7432 (mt-10) REVERT: Q 322 SER cc_start: 0.9295 (t) cc_final: 0.8570 (m) REVERT: Q 334 GLU cc_start: 0.7788 (tp30) cc_final: 0.7480 (tp30) REVERT: Q 351 ASN cc_start: 0.8744 (t0) cc_final: 0.8476 (t0) REVERT: Q 358 MET cc_start: 0.7427 (tpp) cc_final: 0.7030 (mmm) REVERT: N 251 ASP cc_start: 0.8080 (t70) cc_final: 0.7761 (t0) REVERT: N 297 GLU cc_start: 0.7838 (mt-10) cc_final: 0.7607 (mt-10) REVERT: N 322 SER cc_start: 0.9179 (t) cc_final: 0.8410 (m) REVERT: N 358 MET cc_start: 0.7293 (tpp) cc_final: 0.6981 (mmm) REVERT: K 156 ILE cc_start: 0.9301 (tt) cc_final: 0.9091 (tt) REVERT: K 197 ARG cc_start: 0.8256 (ptt90) cc_final: 0.8026 (ptt-90) REVERT: K 251 ASP cc_start: 0.8301 (t70) cc_final: 0.8021 (t0) REVERT: K 278 ARG cc_start: 0.8276 (mtm-85) cc_final: 0.7974 (mtm-85) REVERT: K 307 GLU cc_start: 0.7434 (tt0) cc_final: 0.7212 (tt0) REVERT: K 315 GLU cc_start: 0.6769 (tm-30) cc_final: 0.6428 (tm-30) REVERT: K 322 SER cc_start: 0.9344 (t) cc_final: 0.8774 (m) REVERT: K 344 PHE cc_start: 0.8575 (m-10) cc_final: 0.8303 (m-10) REVERT: K 358 MET cc_start: 0.7860 (tpp) cc_final: 0.7506 (mmm) REVERT: H 297 GLU cc_start: 0.7791 (mt-10) cc_final: 0.7553 (mt-10) REVERT: H 322 SER cc_start: 0.9040 (t) cc_final: 0.8426 (m) REVERT: H 354 ASP cc_start: 0.7608 (m-30) cc_final: 0.7394 (m-30) REVERT: H 358 MET cc_start: 0.7737 (tpp) cc_final: 0.7346 (mmm) REVERT: H 362 LYS cc_start: 0.8158 (mttp) cc_final: 0.7653 (mmtm) REVERT: E 260 GLU cc_start: 0.7839 (tp30) cc_final: 0.7572 (tp30) REVERT: E 311 ASP cc_start: 0.8104 (m-30) cc_final: 0.7694 (m-30) REVERT: E 322 SER cc_start: 0.9175 (t) cc_final: 0.8604 (m) REVERT: V 268 LYS cc_start: 0.8357 (mttt) cc_final: 0.8081 (mmmt) REVERT: V 297 GLU cc_start: 0.7721 (mt-10) cc_final: 0.7448 (mt-10) REVERT: V 322 SER cc_start: 0.9365 (t) cc_final: 0.8719 (m) REVERT: R 180 ASP cc_start: 0.8513 (m-30) cc_final: 0.8135 (m-30) REVERT: R 238 LEU cc_start: 0.8832 (OUTLIER) cc_final: 0.8576 (pp) REVERT: R 246 LYS cc_start: 0.7902 (mptt) cc_final: 0.7460 (mmtm) REVERT: R 307 GLU cc_start: 0.7843 (mt-10) cc_final: 0.7587 (mt-10) REVERT: R 322 SER cc_start: 0.8807 (t) cc_final: 0.8165 (m) REVERT: R 351 ASN cc_start: 0.8235 (m-40) cc_final: 0.7667 (m110) REVERT: O 208 ARG cc_start: 0.8099 (mtp180) cc_final: 0.7700 (ttm-80) REVERT: O 211 GLN cc_start: 0.8411 (tt0) cc_final: 0.8141 (tt0) REVERT: O 215 GLN cc_start: 0.8734 (tt0) cc_final: 0.8445 (tt0) REVERT: O 225 LEU cc_start: 0.9278 (mt) cc_final: 0.9056 (mp) REVERT: O 237 PHE cc_start: 0.9234 (m-80) cc_final: 0.9012 (m-80) REVERT: O 246 LYS cc_start: 0.8091 (mptt) cc_final: 0.7872 (mmtm) REVERT: O 268 LYS cc_start: 0.8775 (mttt) cc_final: 0.8552 (mmmm) REVERT: O 282 LYS cc_start: 0.8902 (mttt) cc_final: 0.8683 (mttp) REVERT: O 322 SER cc_start: 0.9080 (t) cc_final: 0.8456 (m) REVERT: O 343 ASP cc_start: 0.8400 (m-30) cc_final: 0.8036 (m-30) REVERT: L 215 GLN cc_start: 0.8828 (tt0) cc_final: 0.8488 (tt0) REVERT: L 238 LEU cc_start: 0.8575 (OUTLIER) cc_final: 0.8287 (pp) REVERT: L 307 GLU cc_start: 0.7779 (mt-10) cc_final: 0.7437 (mt-10) REVERT: L 311 ASP cc_start: 0.8105 (m-30) cc_final: 0.7789 (m-30) REVERT: L 322 SER cc_start: 0.8934 (t) cc_final: 0.8396 (m) REVERT: I 208 ARG cc_start: 0.8086 (mtp180) cc_final: 0.7839 (ttm170) REVERT: I 211 GLN cc_start: 0.8311 (tt0) cc_final: 0.8090 (tt0) REVERT: I 228 VAL cc_start: 0.9084 (t) cc_final: 0.8850 (m) REVERT: I 233 GLU cc_start: 0.7866 (tt0) cc_final: 0.7501 (tt0) REVERT: I 238 LEU cc_start: 0.7702 (OUTLIER) cc_final: 0.7195 (pp) REVERT: I 268 LYS cc_start: 0.8914 (mttt) cc_final: 0.8523 (mmmm) REVERT: I 282 LYS cc_start: 0.8647 (mttt) cc_final: 0.8443 (mttp) REVERT: I 315 GLU cc_start: 0.7680 (tm-30) cc_final: 0.7295 (tm-30) REVERT: I 322 SER cc_start: 0.8809 (t) cc_final: 0.8393 (m) REVERT: F 238 LEU cc_start: 0.8965 (OUTLIER) cc_final: 0.8742 (pp) REVERT: F 315 GLU cc_start: 0.7169 (tm-30) cc_final: 0.6682 (tm-30) REVERT: F 322 SER cc_start: 0.8902 (t) cc_final: 0.8082 (m) REVERT: W 155 GLU cc_start: 0.7997 (pm20) cc_final: 0.7719 (pm20) REVERT: W 215 GLN cc_start: 0.8830 (tt0) cc_final: 0.8597 (tt0) REVERT: W 238 LEU cc_start: 0.8739 (OUTLIER) cc_final: 0.8472 (pp) REVERT: W 311 ASP cc_start: 0.8073 (m-30) cc_final: 0.7802 (m-30) REVERT: W 315 GLU cc_start: 0.7433 (tm-30) cc_final: 0.7175 (tm-30) REVERT: W 322 SER cc_start: 0.8923 (t) cc_final: 0.8168 (m) REVERT: W 351 ASN cc_start: 0.8298 (m-40) cc_final: 0.7940 (m110) REVERT: X 161 ARG cc_start: 0.8126 (ttp-170) cc_final: 0.7914 (ttp-170) REVERT: X 180 ASP cc_start: 0.8437 (m-30) cc_final: 0.8018 (m-30) REVERT: X 208 ARG cc_start: 0.7923 (mtp180) cc_final: 0.7529 (ttm-80) REVERT: X 238 LEU cc_start: 0.8506 (OUTLIER) cc_final: 0.8233 (pp) REVERT: X 268 LYS cc_start: 0.8573 (mttt) cc_final: 0.8192 (mtpp) REVERT: X 307 GLU cc_start: 0.7761 (mt-10) cc_final: 0.7519 (mt-10) REVERT: X 315 GLU cc_start: 0.7284 (tm-30) cc_final: 0.6989 (tm-30) REVERT: X 322 SER cc_start: 0.8990 (t) cc_final: 0.8463 (m) REVERT: X 345 LYS cc_start: 0.8210 (mmtp) cc_final: 0.7988 (mmtm) REVERT: b 23 GLU cc_start: 0.8477 (tt0) cc_final: 0.8183 (tt0) REVERT: b 189 LYS cc_start: 0.8377 (ttpt) cc_final: 0.8102 (ttpt) REVERT: e 23 GLU cc_start: 0.8333 (tt0) cc_final: 0.7765 (tt0) REVERT: e 60 GLN cc_start: 0.8414 (mt0) cc_final: 0.8120 (mt0) REVERT: e 83 ARG cc_start: 0.7117 (OUTLIER) cc_final: 0.6269 (mmt90) REVERT: e 88 GLN cc_start: 0.8377 (mt0) cc_final: 0.8112 (mt0) REVERT: e 95 LEU cc_start: 0.7614 (OUTLIER) cc_final: 0.7403 (mt) REVERT: e 178 LYS cc_start: 0.8810 (mttt) cc_final: 0.8471 (mttp) REVERT: h 30 GLN cc_start: 0.8691 (mm-40) cc_final: 0.8365 (mm-40) REVERT: h 60 GLN cc_start: 0.8391 (mt0) cc_final: 0.8162 (mt0) REVERT: h 83 ARG cc_start: 0.6873 (OUTLIER) cc_final: 0.6393 (mmt90) REVERT: h 178 LYS cc_start: 0.8451 (mttt) cc_final: 0.8245 (mttm) REVERT: h 189 LYS cc_start: 0.8782 (ttpt) cc_final: 0.8450 (ttpp) REVERT: k 23 GLU cc_start: 0.8271 (tt0) cc_final: 0.8066 (tt0) REVERT: k 60 GLN cc_start: 0.8667 (mt0) cc_final: 0.8408 (mt0) REVERT: k 178 LYS cc_start: 0.8814 (mttt) cc_final: 0.8471 (mttp) REVERT: n 23 GLU cc_start: 0.8470 (tt0) cc_final: 0.8207 (tt0) REVERT: n 30 GLN cc_start: 0.8699 (mm-40) cc_final: 0.8200 (mm-40) REVERT: n 60 GLN cc_start: 0.8189 (mt0) cc_final: 0.7907 (mt0) REVERT: n 83 ARG cc_start: 0.7105 (OUTLIER) cc_final: 0.6451 (mmt90) REVERT: n 156 PRO cc_start: 0.7507 (Cg_exo) cc_final: 0.7286 (Cg_endo) REVERT: n 178 LYS cc_start: 0.8592 (mttt) cc_final: 0.8374 (mttm) REVERT: q 23 GLU cc_start: 0.8307 (tt0) cc_final: 0.8102 (tt0) REVERT: q 26 SER cc_start: 0.9170 (p) cc_final: 0.8950 (m) REVERT: q 60 GLN cc_start: 0.8560 (mt0) cc_final: 0.8250 (mt0) REVERT: q 178 LYS cc_start: 0.8793 (mttt) cc_final: 0.8542 (mttp) REVERT: t 30 GLN cc_start: 0.8749 (mm-40) cc_final: 0.8512 (mm-40) REVERT: t 83 ARG cc_start: 0.6863 (OUTLIER) cc_final: 0.6177 (mmt90) REVERT: t 178 LYS cc_start: 0.8570 (mttt) cc_final: 0.8297 (mttm) REVERT: x 27 ASN cc_start: 0.8722 (m-40) cc_final: 0.8521 (m-40) REVERT: x 108 SER cc_start: 0.9023 (t) cc_final: 0.8311 (p) REVERT: x 115 GLU cc_start: 0.8302 (tt0) cc_final: 0.7849 (tt0) REVERT: x 135 LEU cc_start: 0.7265 (OUTLIER) cc_final: 0.6987 (mt) REVERT: g 25 ILE cc_start: 0.8772 (tt) cc_final: 0.8362 (tt) REVERT: g 115 GLU cc_start: 0.8372 (tt0) cc_final: 0.8166 (tt0) REVERT: g 135 LEU cc_start: 0.6589 (OUTLIER) cc_final: 0.6185 (mt) REVERT: g 178 LYS cc_start: 0.8450 (mttt) cc_final: 0.8213 (mtmm) REVERT: j 108 SER cc_start: 0.9180 (t) cc_final: 0.8794 (p) REVERT: j 115 GLU cc_start: 0.8121 (tt0) cc_final: 0.7898 (tt0) REVERT: m 115 GLU cc_start: 0.8235 (tt0) cc_final: 0.8006 (tt0) REVERT: m 135 LEU cc_start: 0.7134 (OUTLIER) cc_final: 0.6594 (mt) REVERT: m 178 LYS cc_start: 0.8678 (mttt) cc_final: 0.8378 (mtmm) REVERT: p 95 LEU cc_start: 0.8823 (OUTLIER) cc_final: 0.8070 (pt) REVERT: p 115 GLU cc_start: 0.8090 (tt0) cc_final: 0.7855 (tt0) REVERT: s 46 THR cc_start: 0.8741 (p) cc_final: 0.7782 (p) REVERT: s 107 TYR cc_start: 0.8820 (m-80) cc_final: 0.8579 (m-80) REVERT: s 115 GLU cc_start: 0.8012 (tt0) cc_final: 0.7559 (tt0) REVERT: s 135 LEU cc_start: 0.7278 (OUTLIER) cc_final: 0.6860 (mp) REVERT: s 178 LYS cc_start: 0.8427 (mttt) cc_final: 0.8116 (mtmm) REVERT: w 107 TYR cc_start: 0.8781 (m-80) cc_final: 0.8571 (m-80) REVERT: w 111 GLU cc_start: 0.7679 (tt0) cc_final: 0.7466 (tt0) REVERT: w 115 GLU cc_start: 0.8211 (tt0) cc_final: 0.8006 (tt0) REVERT: w 135 LEU cc_start: 0.6918 (OUTLIER) cc_final: 0.6317 (mt) REVERT: w 143 LYS cc_start: 0.8189 (mtmm) cc_final: 0.7983 (ptpt) REVERT: w 176 ASP cc_start: 0.8192 (p0) cc_final: 0.7880 (p0) REVERT: w 178 LYS cc_start: 0.8506 (mttt) cc_final: 0.8297 (mtmm) REVERT: v 108 SER cc_start: 0.8594 (t) cc_final: 0.8195 (p) REVERT: v 113 ARG cc_start: 0.8457 (ttt180) cc_final: 0.8215 (ttt180) REVERT: v 135 LEU cc_start: 0.7061 (OUTLIER) cc_final: 0.6661 (mp) REVERT: v 138 LYS cc_start: 0.8501 (OUTLIER) cc_final: 0.7794 (tptt) REVERT: u 107 TYR cc_start: 0.9015 (m-80) cc_final: 0.8679 (m-80) REVERT: u 135 LEU cc_start: 0.6893 (OUTLIER) cc_final: 0.6490 (mp) REVERT: u 138 LYS cc_start: 0.8297 (OUTLIER) cc_final: 0.7574 (tptt) REVERT: f 138 LYS cc_start: 0.8058 (OUTLIER) cc_final: 0.7595 (tptt) REVERT: i 26 SER cc_start: 0.9330 (p) cc_final: 0.8967 (m) REVERT: i 107 TYR cc_start: 0.9012 (m-80) cc_final: 0.8639 (m-80) REVERT: i 135 LEU cc_start: 0.6828 (OUTLIER) cc_final: 0.6479 (mp) REVERT: i 138 LYS cc_start: 0.8193 (OUTLIER) cc_final: 0.7526 (tptt) REVERT: l 107 TYR cc_start: 0.8898 (m-80) cc_final: 0.8646 (m-80) REVERT: l 138 LYS cc_start: 0.7852 (OUTLIER) cc_final: 0.7596 (tptt) REVERT: o 71 ASP cc_start: 0.8488 (t70) cc_final: 0.7815 (t0) REVERT: o 103 LYS cc_start: 0.8830 (tttt) cc_final: 0.8301 (mtpp) REVERT: o 107 TYR cc_start: 0.8967 (m-80) cc_final: 0.8587 (m-80) REVERT: o 138 LYS cc_start: 0.8430 (OUTLIER) cc_final: 0.7481 (tptt) REVERT: r 71 ASP cc_start: 0.8382 (t70) cc_final: 0.7964 (t0) REVERT: r 135 LEU cc_start: 0.7162 (OUTLIER) cc_final: 0.6899 (mp) REVERT: r 138 LYS cc_start: 0.8125 (OUTLIER) cc_final: 0.7529 (tptt) REVERT: a0 57 ASN cc_start: 0.8382 (t0) cc_final: 0.7979 (t0) REVERT: a0 82 GLU cc_start: 0.8276 (tp30) cc_final: 0.8009 (tp30) REVERT: a0 127 GLN cc_start: 0.7748 (tp40) cc_final: 0.7359 (tp-100) REVERT: a0 131 ASP cc_start: 0.7708 (m-30) cc_final: 0.7360 (m-30) REVERT: a0 135 TYR cc_start: 0.8538 (t80) cc_final: 0.7762 (t80) REVERT: Y 41 GLN cc_start: 0.8725 (mm-40) cc_final: 0.8234 (mm-40) REVERT: Y 57 ASN cc_start: 0.8460 (t0) cc_final: 0.8030 (t0) REVERT: Y 64 LYS cc_start: 0.8664 (tppt) cc_final: 0.8286 (mmtm) REVERT: Y 79 ASN cc_start: 0.8127 (p0) cc_final: 0.7734 (p0) REVERT: Y 86 LYS cc_start: 0.8537 (pttp) cc_final: 0.8253 (pttp) REVERT: Y 88 THR cc_start: 0.9317 (m) cc_final: 0.9082 (m) REVERT: Y 144 ASN cc_start: 0.7363 (p0) cc_final: 0.6915 (p0) REVERT: Z 57 ASN cc_start: 0.8429 (t0) cc_final: 0.7833 (t0) REVERT: Z 64 LYS cc_start: 0.8698 (tppt) cc_final: 0.8466 (mmtm) REVERT: Z 82 GLU cc_start: 0.8328 (tp30) cc_final: 0.8125 (tp30) REVERT: Z 88 THR cc_start: 0.9177 (m) cc_final: 0.8965 (m) REVERT: Z 115 ILE cc_start: 0.8695 (mt) cc_final: 0.8314 (mm) REVERT: Z 135 TYR cc_start: 0.8570 (t80) cc_final: 0.8160 (t80) REVERT: 2 57 ASN cc_start: 0.8561 (t0) cc_final: 0.8112 (t0) REVERT: 2 64 LYS cc_start: 0.8638 (tppt) cc_final: 0.8373 (mmtm) REVERT: 2 79 ASN cc_start: 0.8256 (p0) cc_final: 0.8042 (p0) REVERT: 2 82 GLU cc_start: 0.8235 (tp30) cc_final: 0.7966 (tp30) REVERT: 2 124 TYR cc_start: 0.8654 (t80) cc_final: 0.8432 (t80) REVERT: 2 127 GLN cc_start: 0.7874 (tp40) cc_final: 0.7543 (tp-100) REVERT: 2 131 ASP cc_start: 0.7638 (m-30) cc_final: 0.7299 (m-30) REVERT: 2 135 TYR cc_start: 0.8504 (t80) cc_final: 0.7786 (t80) REVERT: 4 41 GLN cc_start: 0.8728 (mm-40) cc_final: 0.8466 (mm110) REVERT: 4 57 ASN cc_start: 0.8553 (t0) cc_final: 0.8226 (t0) REVERT: 4 64 LYS cc_start: 0.8706 (tppt) cc_final: 0.8453 (mmtm) REVERT: 4 79 ASN cc_start: 0.8204 (p0) cc_final: 0.7832 (p0) REVERT: 4 113 LYS cc_start: 0.8396 (mttt) cc_final: 0.8027 (mtpt) REVERT: 6 57 ASN cc_start: 0.8589 (t0) cc_final: 0.8176 (t0) REVERT: 6 64 LYS cc_start: 0.8736 (tppt) cc_final: 0.8421 (mmtp) REVERT: 6 82 GLU cc_start: 0.8207 (tp30) cc_final: 0.7913 (tp30) REVERT: 6 127 GLN cc_start: 0.7783 (tp40) cc_final: 0.7413 (tp-100) REVERT: 6 131 ASP cc_start: 0.7735 (m-30) cc_final: 0.7387 (m-30) REVERT: 6 135 TYR cc_start: 0.8500 (t80) cc_final: 0.7767 (t80) REVERT: 8 41 GLN cc_start: 0.8681 (mm-40) cc_final: 0.8437 (mm110) REVERT: 8 57 ASN cc_start: 0.8425 (t0) cc_final: 0.8000 (t0) REVERT: 8 64 LYS cc_start: 0.8674 (tppt) cc_final: 0.8348 (mmtm) REVERT: 8 79 ASN cc_start: 0.8164 (p0) cc_final: 0.7630 (p0) REVERT: 8 88 THR cc_start: 0.9276 (m) cc_final: 0.9040 (m) REVERT: 8 135 TYR cc_start: 0.8665 (t80) cc_final: 0.8294 (t80) REVERT: 8 137 HIS cc_start: 0.8364 (m90) cc_final: 0.8008 (m90) REVERT: b0 57 ASN cc_start: 0.7827 (t0) cc_final: 0.7361 (t0) REVERT: b0 63 SER cc_start: 0.9349 (p) cc_final: 0.9100 (p) REVERT: b0 79 ASN cc_start: 0.8112 (p0) cc_final: 0.7797 (p0) REVERT: b0 83 MET cc_start: 0.7986 (tpp) cc_final: 0.7432 (tpp) REVERT: b0 86 LYS cc_start: 0.8812 (ttpt) cc_final: 0.8532 (ttpt) REVERT: b0 88 THR cc_start: 0.8863 (m) cc_final: 0.8630 (m) REVERT: b0 107 SER cc_start: 0.8933 (t) cc_final: 0.8630 (t) REVERT: b0 130 LYS cc_start: 0.9167 (mttt) cc_final: 0.8937 (mtpt) REVERT: b0 145 ILE cc_start: 0.8715 (pt) cc_final: 0.8430 (pt) REVERT: y 35 ILE cc_start: 0.8337 (OUTLIER) cc_final: 0.7749 (tt) REVERT: y 57 ASN cc_start: 0.7837 (t0) cc_final: 0.7635 (t0) REVERT: y 79 ASN cc_start: 0.8297 (p0) cc_final: 0.7877 (p0) REVERT: y 86 LYS cc_start: 0.8836 (ttpt) cc_final: 0.8504 (ttpp) REVERT: y 131 ASP cc_start: 0.8274 (m-30) cc_final: 0.8043 (m-30) REVERT: y 145 ILE cc_start: 0.8920 (pt) cc_final: 0.8222 (mm) REVERT: y 146 SER cc_start: 0.9173 (p) cc_final: 0.8455 (p) REVERT: z 35 ILE cc_start: 0.8335 (OUTLIER) cc_final: 0.7725 (tt) REVERT: z 57 ASN cc_start: 0.8196 (t0) cc_final: 0.7758 (t0) REVERT: z 79 ASN cc_start: 0.8139 (p0) cc_final: 0.7861 (p0) REVERT: z 83 MET cc_start: 0.7945 (tpp) cc_final: 0.7445 (tpp) REVERT: z 86 LYS cc_start: 0.8620 (ttpt) cc_final: 0.8304 (ttpt) REVERT: z 107 SER cc_start: 0.9011 (t) cc_final: 0.8688 (t) REVERT: z 146 SER cc_start: 0.9181 (p) cc_final: 0.8770 (p) REVERT: 3 35 ILE cc_start: 0.8405 (OUTLIER) cc_final: 0.7663 (tt) REVERT: 3 41 GLN cc_start: 0.8672 (mm-40) cc_final: 0.8440 (mm-40) REVERT: 3 52 PHE cc_start: 0.8238 (OUTLIER) cc_final: 0.7959 (t80) REVERT: 3 57 ASN cc_start: 0.8178 (t0) cc_final: 0.7786 (t0) REVERT: 3 63 SER cc_start: 0.9240 (p) cc_final: 0.9004 (p) REVERT: 3 79 ASN cc_start: 0.8086 (p0) cc_final: 0.7617 (p0) REVERT: 3 86 LYS cc_start: 0.8589 (ttpt) cc_final: 0.8263 (ttpt) REVERT: 3 88 THR cc_start: 0.9071 (m) cc_final: 0.8871 (m) REVERT: 3 107 SER cc_start: 0.9069 (t) cc_final: 0.8843 (t) REVERT: 3 145 ILE cc_start: 0.8679 (pt) cc_final: 0.8098 (mm) REVERT: 3 146 SER cc_start: 0.9242 (p) cc_final: 0.8731 (p) REVERT: 5 65 GLN cc_start: 0.9152 (tp40) cc_final: 0.8895 (tp40) REVERT: 5 79 ASN cc_start: 0.8262 (p0) cc_final: 0.7973 (p0) REVERT: 5 85 GLU cc_start: 0.7969 (mt-10) cc_final: 0.7664 (mt-10) REVERT: 5 88 THR cc_start: 0.8995 (m) cc_final: 0.8681 (p) REVERT: 5 130 LYS cc_start: 0.9216 (mttt) cc_final: 0.8920 (mttt) REVERT: 5 131 ASP cc_start: 0.8305 (m-30) cc_final: 0.8018 (m-30) REVERT: 5 135 TYR cc_start: 0.8769 (t80) cc_final: 0.8336 (t80) REVERT: 5 145 ILE cc_start: 0.8937 (pt) cc_final: 0.8352 (mm) REVERT: 5 146 SER cc_start: 0.9207 (p) cc_final: 0.8537 (p) REVERT: 7 35 ILE cc_start: 0.8395 (OUTLIER) cc_final: 0.7851 (tt) REVERT: 7 57 ASN cc_start: 0.8155 (t0) cc_final: 0.7760 (t0) REVERT: 7 79 ASN cc_start: 0.8170 (p0) cc_final: 0.7791 (p0) REVERT: 7 83 MET cc_start: 0.7908 (tpp) cc_final: 0.7527 (tpp) REVERT: 7 86 LYS cc_start: 0.8763 (ttpt) cc_final: 0.8469 (ttpt) REVERT: 7 88 THR cc_start: 0.8813 (m) cc_final: 0.8587 (m) REVERT: 7 107 SER cc_start: 0.9022 (t) cc_final: 0.8691 (t) REVERT: 7 130 LYS cc_start: 0.8992 (mttt) cc_final: 0.8785 (mtpt) REVERT: 7 146 SER cc_start: 0.9139 (p) cc_final: 0.8552 (p) REVERT: 9 57 ASN cc_start: 0.7879 (t0) cc_final: 0.7676 (t0) REVERT: 9 65 GLN cc_start: 0.9172 (tp40) cc_final: 0.8966 (tp40) REVERT: 9 79 ASN cc_start: 0.8215 (p0) cc_final: 0.7814 (p0) REVERT: 9 131 ASP cc_start: 0.8360 (m-30) cc_final: 0.8088 (m-30) REVERT: 9 145 ILE cc_start: 0.8952 (pt) cc_final: 0.8213 (mm) REVERT: 9 146 SER cc_start: 0.9157 (p) cc_final: 0.8491 (p) outliers start: 376 outliers final: 122 residues processed: 3712 average time/residue: 0.9168 time to fit residues: 5633.9059 Evaluate side-chains 2561 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 166 poor density : 2395 time to evaluate : 8.242 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 223 TYR Chi-restraints excluded: chain C residue 238 LEU Chi-restraints excluded: chain B residue 359 LEU Chi-restraints excluded: chain B residue 367 LEU Chi-restraints excluded: chain A residue 194 THR Chi-restraints excluded: chain A residue 341 ASP Chi-restraints excluded: chain A residue 359 LEU Chi-restraints excluded: chain A residue 367 LEU Chi-restraints excluded: chain a residue 83 ARG Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain 0 residue 52 PHE Chi-restraints excluded: chain 1 residue 35 ILE Chi-restraints excluded: chain 1 residue 52 PHE Chi-restraints excluded: chain d residue 54 LYS Chi-restraints excluded: chain d residue 95 LEU Chi-restraints excluded: chain c residue 54 LYS Chi-restraints excluded: chain c residue 93 ASP Chi-restraints excluded: chain c residue 135 LEU Chi-restraints excluded: chain c residue 138 LYS Chi-restraints excluded: chain S residue 194 THR Chi-restraints excluded: chain S residue 341 ASP Chi-restraints excluded: chain S residue 359 LEU Chi-restraints excluded: chain S residue 367 LEU Chi-restraints excluded: chain P residue 194 THR Chi-restraints excluded: chain P residue 223 TYR Chi-restraints excluded: chain P residue 341 ASP Chi-restraints excluded: chain P residue 359 LEU Chi-restraints excluded: chain P residue 367 LEU Chi-restraints excluded: chain M residue 194 THR Chi-restraints excluded: chain M residue 341 ASP Chi-restraints excluded: chain M residue 359 LEU Chi-restraints excluded: chain M residue 367 LEU Chi-restraints excluded: chain J residue 194 THR Chi-restraints excluded: chain J residue 223 TYR Chi-restraints excluded: chain J residue 341 ASP Chi-restraints excluded: chain J residue 359 LEU Chi-restraints excluded: chain J residue 367 LEU Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 223 TYR Chi-restraints excluded: chain G residue 341 ASP Chi-restraints excluded: chain G residue 359 LEU Chi-restraints excluded: chain G residue 367 LEU Chi-restraints excluded: chain D residue 194 THR Chi-restraints excluded: chain D residue 341 ASP Chi-restraints excluded: chain D residue 359 LEU Chi-restraints excluded: chain D residue 367 LEU Chi-restraints excluded: chain U residue 194 THR Chi-restraints excluded: chain U residue 223 TYR Chi-restraints excluded: chain U residue 359 LEU Chi-restraints excluded: chain U residue 367 LEU Chi-restraints excluded: chain T residue 359 LEU Chi-restraints excluded: chain Q residue 359 LEU Chi-restraints excluded: chain Q residue 367 LEU Chi-restraints excluded: chain N residue 359 LEU Chi-restraints excluded: chain N residue 367 LEU Chi-restraints excluded: chain K residue 359 LEU Chi-restraints excluded: chain K residue 367 LEU Chi-restraints excluded: chain H residue 359 LEU Chi-restraints excluded: chain H residue 367 LEU Chi-restraints excluded: chain E residue 359 LEU Chi-restraints excluded: chain E residue 367 LEU Chi-restraints excluded: chain V residue 359 LEU Chi-restraints excluded: chain V residue 367 LEU Chi-restraints excluded: chain R residue 238 LEU Chi-restraints excluded: chain O residue 223 TYR Chi-restraints excluded: chain L residue 238 LEU Chi-restraints excluded: chain I residue 195 LYS Chi-restraints excluded: chain I residue 223 TYR Chi-restraints excluded: chain I residue 238 LEU Chi-restraints excluded: chain F residue 223 TYR Chi-restraints excluded: chain F residue 238 LEU Chi-restraints excluded: chain W residue 238 LEU Chi-restraints excluded: chain X residue 223 TYR Chi-restraints excluded: chain X residue 238 LEU Chi-restraints excluded: chain b residue 54 LYS Chi-restraints excluded: chain b residue 83 ARG Chi-restraints excluded: chain b residue 163 VAL Chi-restraints excluded: chain b residue 197 VAL Chi-restraints excluded: chain e residue 54 LYS Chi-restraints excluded: chain e residue 83 ARG Chi-restraints excluded: chain e residue 95 LEU Chi-restraints excluded: chain e residue 163 VAL Chi-restraints excluded: chain h residue 83 ARG Chi-restraints excluded: chain h residue 163 VAL Chi-restraints excluded: chain k residue 54 LYS Chi-restraints excluded: chain k residue 163 VAL Chi-restraints excluded: chain n residue 54 LYS Chi-restraints excluded: chain n residue 83 ARG Chi-restraints excluded: chain q residue 83 ARG Chi-restraints excluded: chain q residue 163 VAL Chi-restraints excluded: chain t residue 83 ARG Chi-restraints excluded: chain t residue 138 LYS Chi-restraints excluded: chain t residue 163 VAL Chi-restraints excluded: chain x residue 54 LYS Chi-restraints excluded: chain x residue 95 LEU Chi-restraints excluded: chain x residue 135 LEU Chi-restraints excluded: chain x residue 163 VAL Chi-restraints excluded: chain g residue 24 LEU Chi-restraints excluded: chain g residue 54 LYS Chi-restraints excluded: chain g residue 95 LEU Chi-restraints excluded: chain g residue 135 LEU Chi-restraints excluded: chain g residue 163 VAL Chi-restraints excluded: chain j residue 54 LYS Chi-restraints excluded: chain j residue 95 LEU Chi-restraints excluded: chain j residue 135 LEU Chi-restraints excluded: chain j residue 163 VAL Chi-restraints excluded: chain m residue 54 LYS Chi-restraints excluded: chain m residue 95 LEU Chi-restraints excluded: chain m residue 135 LEU Chi-restraints excluded: chain p residue 54 LYS Chi-restraints excluded: chain p residue 95 LEU Chi-restraints excluded: chain s residue 54 LYS Chi-restraints excluded: chain s residue 135 LEU Chi-restraints excluded: chain w residue 54 LYS Chi-restraints excluded: chain w residue 95 LEU Chi-restraints excluded: chain w residue 135 LEU Chi-restraints excluded: chain v residue 24 LEU Chi-restraints excluded: chain v residue 54 LYS Chi-restraints excluded: chain v residue 93 ASP Chi-restraints excluded: chain v residue 135 LEU Chi-restraints excluded: chain v residue 138 LYS Chi-restraints excluded: chain u residue 54 LYS Chi-restraints excluded: chain u residue 93 ASP Chi-restraints excluded: chain u residue 135 LEU Chi-restraints excluded: chain u residue 138 LYS Chi-restraints excluded: chain f residue 24 LEU Chi-restraints excluded: chain f residue 54 LYS Chi-restraints excluded: chain f residue 93 ASP Chi-restraints excluded: chain f residue 138 LYS Chi-restraints excluded: chain f residue 163 VAL Chi-restraints excluded: chain i residue 54 LYS Chi-restraints excluded: chain i residue 93 ASP Chi-restraints excluded: chain i residue 135 LEU Chi-restraints excluded: chain i residue 138 LYS Chi-restraints excluded: chain l residue 24 LEU Chi-restraints excluded: chain l residue 54 LYS Chi-restraints excluded: chain l residue 137 GLU Chi-restraints excluded: chain l residue 138 LYS Chi-restraints excluded: chain l residue 163 VAL Chi-restraints excluded: chain o residue 54 LYS Chi-restraints excluded: chain o residue 93 ASP Chi-restraints excluded: chain o residue 138 LYS Chi-restraints excluded: chain r residue 24 LEU Chi-restraints excluded: chain r residue 54 LYS Chi-restraints excluded: chain r residue 93 ASP Chi-restraints excluded: chain r residue 135 LEU Chi-restraints excluded: chain r residue 138 LYS Chi-restraints excluded: chain a0 residue 52 PHE Chi-restraints excluded: chain Y residue 52 PHE Chi-restraints excluded: chain Z residue 52 PHE Chi-restraints excluded: chain 2 residue 52 PHE Chi-restraints excluded: chain 4 residue 52 PHE Chi-restraints excluded: chain 6 residue 35 ILE Chi-restraints excluded: chain 6 residue 52 PHE Chi-restraints excluded: chain 8 residue 52 PHE Chi-restraints excluded: chain b0 residue 52 PHE Chi-restraints excluded: chain y residue 35 ILE Chi-restraints excluded: chain y residue 52 PHE Chi-restraints excluded: chain z residue 35 ILE Chi-restraints excluded: chain 3 residue 35 ILE Chi-restraints excluded: chain 3 residue 52 PHE Chi-restraints excluded: chain 5 residue 35 ILE Chi-restraints excluded: chain 5 residue 52 PHE Chi-restraints excluded: chain 7 residue 35 ILE Chi-restraints excluded: chain 9 residue 35 ILE Chi-restraints excluded: chain 9 residue 52 PHE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1144 random chunks: chunk 966 optimal weight: 0.6980 chunk 867 optimal weight: 0.9990 chunk 481 optimal weight: 2.9990 chunk 296 optimal weight: 0.9980 chunk 584 optimal weight: 1.9990 chunk 463 optimal weight: 1.9990 chunk 896 optimal weight: 1.9990 chunk 346 optimal weight: 2.9990 chunk 545 optimal weight: 2.9990 chunk 667 optimal weight: 0.3980 chunk 1038 optimal weight: 4.9990 overall best weight: 1.0184 ------------------------------------------------------------------------------- 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** B 275 HIS A 171 ASN a 112 GLN d 60 GLN c 43 HIS c 88 GLN c 112 GLN ** c 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 171 ASN S 210 GLN P 171 ASN ** P 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 171 ASN ** J 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 171 ASN ** D 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 171 ASN ** N 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 291 GLN H 275 HIS E 210 GLN E 270 ASN R 275 HIS ** L 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 215 GLN ** I 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 275 HIS F 331 GLN F 351 ASN ** W 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 88 GLN b 112 GLN e 116 GLN h 88 GLN h 112 GLN k 88 GLN k 112 GLN k 116 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 ** s 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 43 HIS ** 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 43 HIS 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 43 HIS r 88 GLN r 112 GLN r 116 GLN 8 127 GLN Total number of N/Q/H flips: 59 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8330 moved from start: 0.2381 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 96240 Z= 0.281 Angle : 0.569 10.034 129992 Z= 0.303 Chirality : 0.045 0.188 14800 Planarity : 0.003 0.035 16616 Dihedral : 6.408 59.709 13162 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 8.58 Ramachandran Plot: Outliers : 0.01 % Allowed : 6.73 % Favored : 93.26 % Rotamer: Outliers : 4.49 % Allowed : 12.62 % Favored : 82.89 % 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: -0.23 (0.08), residues: 11576 helix: 1.46 (0.08), residues: 4608 sheet: 0.34 (0.10), residues: 2848 loop : -2.49 (0.09), residues: 4120 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP E 364 HIS 0.005 0.001 HIS v 43 PHE 0.019 0.001 PHE H 285 TYR 0.020 0.002 TYR 7 128 ARG 0.006 0.001 ARG 9 142 *********************** 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 2929 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 480 poor density : 2449 time to evaluate : 8.286 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: C 208 ARG cc_start: 0.8100 (mtp180) cc_final: 0.7689 (ttm-80) REVERT: C 215 GLN cc_start: 0.8821 (tt0) cc_final: 0.8537 (tt0) REVERT: C 238 LEU cc_start: 0.8944 (OUTLIER) cc_final: 0.8684 (pp) REVERT: C 252 LYS cc_start: 0.8732 (ttpm) cc_final: 0.8530 (ptmm) REVERT: C 322 SER cc_start: 0.9125 (t) cc_final: 0.8398 (m) REVERT: C 343 ASP cc_start: 0.8401 (m-30) cc_final: 0.8038 (m-30) REVERT: C 345 LYS cc_start: 0.8331 (mmtp) cc_final: 0.8000 (mmtm) REVERT: B 233 GLU cc_start: 0.7981 (tt0) cc_final: 0.7764 (tt0) REVERT: B 238 LEU cc_start: 0.8870 (OUTLIER) cc_final: 0.8493 (pp) REVERT: B 297 GLU cc_start: 0.7874 (mt-10) cc_final: 0.7545 (mt-10) REVERT: B 322 SER cc_start: 0.9118 (t) cc_final: 0.8468 (m) REVERT: B 351 ASN cc_start: 0.8704 (t0) cc_final: 0.8390 (t0) REVERT: B 358 MET cc_start: 0.7741 (tpp) cc_final: 0.7097 (mmm) REVERT: A 238 LEU cc_start: 0.8892 (OUTLIER) cc_final: 0.8629 (pp) REVERT: A 353 LYS cc_start: 0.8452 (mtpm) cc_final: 0.8030 (mmtm) REVERT: A 354 ASP cc_start: 0.7661 (t0) cc_final: 0.7228 (t0) REVERT: a 83 ARG cc_start: 0.6876 (OUTLIER) cc_final: 0.6189 (mmt90) REVERT: a 178 LYS cc_start: 0.8791 (mttt) cc_final: 0.8431 (mttp) REVERT: 0 41 GLN cc_start: 0.8636 (mm-40) cc_final: 0.8166 (mm-40) REVERT: 0 55 LEU cc_start: 0.7121 (OUTLIER) cc_final: 0.6697 (mt) REVERT: 0 57 ASN cc_start: 0.8463 (t0) cc_final: 0.8058 (t0) REVERT: 0 64 LYS cc_start: 0.8656 (tppt) cc_final: 0.8439 (mmtm) REVERT: 0 79 ASN cc_start: 0.8119 (p0) cc_final: 0.7770 (p0) REVERT: 0 88 THR cc_start: 0.9324 (m) cc_final: 0.9118 (m) REVERT: 0 144 ASN cc_start: 0.7441 (p0) cc_final: 0.7173 (p0) REVERT: 1 79 ASN cc_start: 0.8008 (p0) cc_final: 0.7525 (p0) REVERT: 1 85 GLU cc_start: 0.8028 (mt-10) cc_final: 0.7802 (mt-10) REVERT: 1 88 THR cc_start: 0.9051 (m) cc_final: 0.8675 (p) REVERT: 1 131 ASP cc_start: 0.8358 (m-30) cc_final: 0.8135 (m-30) REVERT: 1 144 ASN cc_start: 0.8306 (m-40) cc_final: 0.7841 (m-40) REVERT: d 116 GLN cc_start: 0.8300 (pt0) cc_final: 0.7655 (pt0) REVERT: c 75 MET cc_start: 0.8260 (ttm) cc_final: 0.7944 (ttm) REVERT: c 135 LEU cc_start: 0.6878 (OUTLIER) cc_final: 0.6562 (mp) REVERT: c 138 LYS cc_start: 0.8395 (OUTLIER) cc_final: 0.7583 (tptt) REVERT: S 238 LEU cc_start: 0.8948 (OUTLIER) cc_final: 0.8660 (pp) REVERT: S 315 GLU cc_start: 0.7703 (tm-30) cc_final: 0.7387 (tp30) REVERT: S 322 SER cc_start: 0.9356 (t) cc_final: 0.8554 (m) REVERT: S 353 LYS cc_start: 0.8513 (mtpm) cc_final: 0.8137 (mmtm) REVERT: S 354 ASP cc_start: 0.7727 (t0) cc_final: 0.7206 (t0) REVERT: P 210 GLN cc_start: 0.8400 (tt0) cc_final: 0.7873 (tt0) REVERT: P 238 LEU cc_start: 0.8819 (OUTLIER) cc_final: 0.8603 (pp) REVERT: P 353 LYS cc_start: 0.8340 (mtpm) cc_final: 0.7950 (mmtm) REVERT: M 210 GLN cc_start: 0.8472 (tt0) cc_final: 0.8077 (tt0) REVERT: M 238 LEU cc_start: 0.8809 (OUTLIER) cc_final: 0.8489 (pp) REVERT: M 353 LYS cc_start: 0.8641 (mtpm) cc_final: 0.8226 (mmtm) REVERT: M 354 ASP cc_start: 0.7759 (t0) cc_final: 0.7241 (t0) REVERT: J 176 GLU cc_start: 0.8279 (OUTLIER) cc_final: 0.8060 (mt-10) REVERT: J 210 GLN cc_start: 0.8333 (tt0) cc_final: 0.8031 (tt0) REVERT: J 238 LEU cc_start: 0.8941 (OUTLIER) cc_final: 0.8704 (pp) REVERT: J 353 LYS cc_start: 0.8195 (mtpm) cc_final: 0.7841 (mmtm) REVERT: G 208 ARG cc_start: 0.8026 (mtp85) cc_final: 0.7799 (mtp85) REVERT: G 210 GLN cc_start: 0.8476 (tt0) cc_final: 0.8099 (tt0) REVERT: G 238 LEU cc_start: 0.8757 (OUTLIER) cc_final: 0.8482 (pp) REVERT: G 344 PHE cc_start: 0.5826 (m-80) cc_final: 0.5316 (m-10) REVERT: G 345 LYS cc_start: 0.7935 (mmmt) cc_final: 0.7678 (mmmt) REVERT: G 360 ASN cc_start: 0.7626 (t0) cc_final: 0.7173 (t0) REVERT: D 210 GLN cc_start: 0.8217 (tt0) cc_final: 0.7761 (tt0) REVERT: D 344 PHE cc_start: 0.6309 (m-80) cc_final: 0.5852 (m-80) REVERT: D 360 ASN cc_start: 0.7905 (t0) cc_final: 0.7585 (t0) REVERT: U 238 LEU cc_start: 0.8890 (OUTLIER) cc_final: 0.8674 (pp) REVERT: U 278 ARG cc_start: 0.8658 (mtm-85) cc_final: 0.8365 (mtt90) REVERT: U 302 THR cc_start: 0.9196 (t) cc_final: 0.8858 (p) REVERT: U 315 GLU cc_start: 0.7671 (tm-30) cc_final: 0.7448 (tp30) REVERT: U 360 ASN cc_start: 0.8005 (t0) cc_final: 0.7800 (t0) REVERT: T 210 GLN cc_start: 0.8555 (OUTLIER) cc_final: 0.8308 (tt0) REVERT: T 223 TYR cc_start: 0.9117 (OUTLIER) cc_final: 0.8887 (m-80) REVERT: T 251 ASP cc_start: 0.8294 (t70) cc_final: 0.8001 (t0) REVERT: T 322 SER cc_start: 0.9175 (t) cc_final: 0.8358 (m) REVERT: T 358 MET cc_start: 0.7679 (tpp) cc_final: 0.7103 (mmm) REVERT: T 362 LYS cc_start: 0.8574 (mttp) cc_final: 0.8103 (mmtt) REVERT: Q 197 ARG cc_start: 0.8211 (ptt90) cc_final: 0.7748 (ptt-90) REVERT: Q 251 ASP cc_start: 0.8290 (t70) cc_final: 0.7991 (t0) REVERT: Q 268 LYS cc_start: 0.8461 (mttt) cc_final: 0.8201 (mmmt) REVERT: Q 297 GLU cc_start: 0.7789 (mt-10) cc_final: 0.7585 (mt-10) REVERT: Q 322 SER cc_start: 0.9324 (t) cc_final: 0.8629 (m) REVERT: Q 334 GLU cc_start: 0.7824 (tp30) cc_final: 0.7547 (tp30) REVERT: Q 358 MET cc_start: 0.7760 (tpp) cc_final: 0.7114 (mmm) REVERT: N 297 GLU cc_start: 0.7863 (mt-10) cc_final: 0.7618 (mt-10) REVERT: N 322 SER cc_start: 0.9184 (t) cc_final: 0.8458 (m) REVERT: N 358 MET cc_start: 0.7710 (tpp) cc_final: 0.7262 (mmm) REVERT: K 156 ILE cc_start: 0.9326 (tt) cc_final: 0.9103 (tt) REVERT: K 197 ARG cc_start: 0.8268 (ptt90) cc_final: 0.7773 (ptt-90) REVERT: K 251 ASP cc_start: 0.8511 (t70) cc_final: 0.8192 (t0) REVERT: K 278 ARG cc_start: 0.8478 (mtm-85) cc_final: 0.8192 (mtm-85) REVERT: K 297 GLU cc_start: 0.7626 (mt-10) cc_final: 0.7398 (mt-10) REVERT: K 322 SER cc_start: 0.9428 (t) cc_final: 0.8831 (m) REVERT: K 334 GLU cc_start: 0.7929 (tp30) cc_final: 0.7721 (tp30) REVERT: K 340 ILE cc_start: 0.9013 (mt) cc_final: 0.8781 (pt) REVERT: K 358 MET cc_start: 0.8075 (tpp) cc_final: 0.7527 (mmm) REVERT: H 228 VAL cc_start: 0.8652 (t) cc_final: 0.8437 (m) REVERT: H 297 GLU cc_start: 0.7848 (mt-10) cc_final: 0.7618 (mt-10) REVERT: H 322 SER cc_start: 0.9022 (t) cc_final: 0.8520 (m) REVERT: H 358 MET cc_start: 0.7742 (tpp) cc_final: 0.7177 (mmm) REVERT: E 242 ARG cc_start: 0.9099 (ptt90) cc_final: 0.8746 (ptt90) REVERT: E 260 GLU cc_start: 0.7879 (tp30) cc_final: 0.7542 (tp30) REVERT: E 268 LYS cc_start: 0.8748 (mttt) cc_final: 0.8374 (mmmt) REVERT: E 297 GLU cc_start: 0.7518 (mt-10) cc_final: 0.7264 (mt-10) REVERT: E 322 SER cc_start: 0.9417 (t) cc_final: 0.8795 (m) REVERT: E 334 GLU cc_start: 0.7901 (tp30) cc_final: 0.7691 (tp30) REVERT: E 340 ILE cc_start: 0.8933 (mt) cc_final: 0.8721 (pt) REVERT: V 228 VAL cc_start: 0.8808 (t) cc_final: 0.8588 (m) REVERT: V 268 LYS cc_start: 0.8656 (mttt) cc_final: 0.8330 (mmmt) REVERT: V 297 GLU cc_start: 0.7798 (mt-10) cc_final: 0.7448 (mt-10) REVERT: V 322 SER cc_start: 0.9471 (t) cc_final: 0.8823 (m) REVERT: V 334 GLU cc_start: 0.7892 (tp30) cc_final: 0.7673 (tp30) REVERT: R 208 ARG cc_start: 0.8033 (mtp180) cc_final: 0.7818 (mtp-110) REVERT: R 238 LEU cc_start: 0.9051 (OUTLIER) cc_final: 0.8781 (pp) REVERT: R 247 ASP cc_start: 0.8298 (m-30) cc_final: 0.7962 (m-30) REVERT: R 251 ASP cc_start: 0.8386 (m-30) cc_final: 0.8122 (m-30) REVERT: R 322 SER cc_start: 0.8983 (t) cc_final: 0.8226 (m) REVERT: R 331 GLN cc_start: 0.8045 (mt0) cc_final: 0.7641 (mt0) REVERT: R 334 GLU cc_start: 0.7629 (tp30) cc_final: 0.7135 (tp30) REVERT: O 208 ARG cc_start: 0.8146 (mtp180) cc_final: 0.7723 (ttm-80) REVERT: O 215 GLN cc_start: 0.8741 (tt0) cc_final: 0.8493 (tt0) REVERT: O 268 LYS cc_start: 0.8757 (mttt) cc_final: 0.8542 (mmmm) REVERT: O 282 LYS cc_start: 0.9058 (mttt) cc_final: 0.8824 (mtmt) REVERT: O 322 SER cc_start: 0.9148 (t) cc_final: 0.8540 (m) REVERT: O 343 ASP cc_start: 0.8454 (m-30) cc_final: 0.8010 (m-30) REVERT: L 161 ARG cc_start: 0.8300 (ttp-170) cc_final: 0.7915 (ttp-170) REVERT: L 215 GLN cc_start: 0.8840 (tt0) cc_final: 0.8554 (tt0) REVERT: L 238 LEU cc_start: 0.8780 (OUTLIER) cc_final: 0.8489 (pp) REVERT: L 241 GLU cc_start: 0.7774 (mp0) cc_final: 0.7264 (mp0) REVERT: L 322 SER cc_start: 0.9070 (t) cc_final: 0.8380 (m) REVERT: L 345 LYS cc_start: 0.8341 (mmtp) cc_final: 0.8044 (mmtm) REVERT: I 208 ARG cc_start: 0.8179 (mtp180) cc_final: 0.7837 (ttm170) REVERT: I 211 GLN cc_start: 0.8454 (tt0) cc_final: 0.8195 (tt0) REVERT: I 238 LEU cc_start: 0.8733 (OUTLIER) cc_final: 0.8521 (pp) REVERT: I 252 LYS cc_start: 0.8629 (ttpm) cc_final: 0.8375 (ptmm) REVERT: I 282 LYS cc_start: 0.9053 (mttt) cc_final: 0.8821 (mttp) REVERT: I 322 SER cc_start: 0.9040 (t) cc_final: 0.8448 (m) REVERT: F 238 LEU cc_start: 0.9024 (OUTLIER) cc_final: 0.8671 (pp) REVERT: F 241 GLU cc_start: 0.7679 (mp0) cc_final: 0.7383 (mp0) REVERT: F 246 LYS cc_start: 0.7774 (mptt) cc_final: 0.7309 (mmtm) REVERT: F 311 ASP cc_start: 0.8009 (m-30) cc_final: 0.7806 (m-30) REVERT: F 315 GLU cc_start: 0.7549 (tm-30) cc_final: 0.7236 (tm-30) REVERT: F 322 SER cc_start: 0.9011 (t) cc_final: 0.8143 (m) REVERT: W 208 ARG cc_start: 0.8092 (mtp180) cc_final: 0.7874 (mtp-110) REVERT: W 215 GLN cc_start: 0.8891 (tt0) cc_final: 0.8614 (tt0) REVERT: W 238 LEU cc_start: 0.8788 (OUTLIER) cc_final: 0.8488 (pp) REVERT: W 322 SER cc_start: 0.8977 (t) cc_final: 0.8209 (m) REVERT: W 334 GLU cc_start: 0.7643 (tp30) cc_final: 0.7305 (tp30) REVERT: X 161 ARG cc_start: 0.8108 (ttp-170) cc_final: 0.7883 (ttp-170) REVERT: X 208 ARG cc_start: 0.8046 (mtp180) cc_final: 0.7664 (ttm-80) REVERT: X 238 LEU cc_start: 0.8973 (OUTLIER) cc_final: 0.8668 (pp) REVERT: X 268 LYS cc_start: 0.8686 (mttt) cc_final: 0.8415 (mmmm) REVERT: X 307 GLU cc_start: 0.7855 (mt-10) cc_final: 0.7564 (mt-10) REVERT: X 322 SER cc_start: 0.8989 (t) cc_final: 0.8372 (m) REVERT: X 345 LYS cc_start: 0.8451 (mmtp) cc_final: 0.8133 (mmtm) REVERT: b 30 GLN cc_start: 0.8607 (mm-40) cc_final: 0.8060 (mm-40) REVERT: b 73 MET cc_start: 0.8366 (OUTLIER) cc_final: 0.8146 (ttm) REVERT: b 83 ARG cc_start: 0.6720 (OUTLIER) cc_final: 0.5813 (mmt90) REVERT: e 60 GLN cc_start: 0.8560 (mt0) cc_final: 0.8354 (mt0) REVERT: e 103 LYS cc_start: 0.8616 (tttt) cc_final: 0.8411 (mtpp) REVERT: e 117 SER cc_start: 0.9342 (t) cc_final: 0.9075 (m) REVERT: e 178 LYS cc_start: 0.8880 (mttt) cc_final: 0.8475 (mttp) REVERT: h 60 GLN cc_start: 0.8533 (mt0) cc_final: 0.8322 (mt0) REVERT: h 75 MET cc_start: 0.8018 (mtm) cc_final: 0.7767 (mtm) REVERT: h 178 LYS cc_start: 0.8671 (mttt) cc_final: 0.8364 (mttm) REVERT: k 60 GLN cc_start: 0.8627 (mt0) cc_final: 0.8399 (mt0) REVERT: k 105 ARG cc_start: 0.9028 (mtm-85) cc_final: 0.8773 (ttp80) REVERT: k 178 LYS cc_start: 0.8862 (mttt) cc_final: 0.8484 (mttp) REVERT: n 30 GLN cc_start: 0.8708 (mm-40) cc_final: 0.8273 (mm-40) REVERT: n 60 GLN cc_start: 0.8620 (mt0) cc_final: 0.8382 (mt0) REVERT: n 75 MET cc_start: 0.8120 (mtm) cc_final: 0.7898 (mtm) REVERT: n 83 ARG cc_start: 0.6900 (OUTLIER) cc_final: 0.6212 (mmt90) REVERT: n 178 LYS cc_start: 0.8634 (mttt) cc_final: 0.8367 (mttm) REVERT: q 23 GLU cc_start: 0.8415 (tt0) cc_final: 0.8127 (tt0) REVERT: q 60 GLN cc_start: 0.8553 (mt0) cc_final: 0.8265 (mt0) REVERT: q 178 LYS cc_start: 0.8830 (mttt) cc_final: 0.8548 (mttp) REVERT: t 30 GLN cc_start: 0.8709 (mm-40) cc_final: 0.8462 (mm-40) REVERT: t 75 MET cc_start: 0.7990 (mtm) cc_final: 0.7763 (mtm) REVERT: t 178 LYS cc_start: 0.8619 (mttt) cc_final: 0.8356 (mttm) REVERT: g 25 ILE cc_start: 0.8875 (tt) cc_final: 0.8569 (tt) REVERT: g 88 GLN cc_start: 0.8453 (mm-40) cc_final: 0.7956 (mm-40) REVERT: g 105 ARG cc_start: 0.8956 (ttp-170) cc_final: 0.8676 (ttp-170) REVERT: g 114 LEU cc_start: 0.9404 (OUTLIER) cc_final: 0.9179 (mt) REVERT: g 115 GLU cc_start: 0.8202 (tt0) cc_final: 0.7931 (tt0) REVERT: g 135 LEU cc_start: 0.6458 (OUTLIER) cc_final: 0.6148 (mt) REVERT: g 176 ASP cc_start: 0.8291 (p0) cc_final: 0.7933 (p0) REVERT: g 178 LYS cc_start: 0.8663 (mttt) cc_final: 0.8335 (mtmm) REVERT: j 115 GLU cc_start: 0.8171 (tt0) cc_final: 0.7934 (tt0) REVERT: j 168 ARG cc_start: 0.8388 (ttt90) cc_final: 0.8173 (tpt90) REVERT: m 115 GLU cc_start: 0.8198 (tt0) cc_final: 0.7901 (tt0) REVERT: m 135 LEU cc_start: 0.7084 (OUTLIER) cc_final: 0.6881 (mt) REVERT: m 178 LYS cc_start: 0.8659 (mttt) cc_final: 0.8376 (mtmm) REVERT: p 112 GLN cc_start: 0.8631 (mt0) cc_final: 0.8365 (mt0) REVERT: s 108 SER cc_start: 0.9048 (t) cc_final: 0.8786 (p) REVERT: s 115 GLU cc_start: 0.8169 (tt0) cc_final: 0.7810 (tt0) REVERT: s 178 LYS cc_start: 0.8554 (mttt) cc_final: 0.8235 (mtmm) REVERT: w 115 GLU cc_start: 0.8257 (tt0) cc_final: 0.7986 (tt0) REVERT: w 135 LEU cc_start: 0.6843 (OUTLIER) cc_final: 0.6598 (mp) REVERT: w 178 LYS cc_start: 0.8687 (mttt) cc_final: 0.8389 (mtmm) REVERT: v 135 LEU cc_start: 0.7142 (OUTLIER) cc_final: 0.6783 (mp) REVERT: v 138 LYS cc_start: 0.8620 (OUTLIER) cc_final: 0.7854 (tptt) REVERT: u 135 LEU cc_start: 0.6795 (OUTLIER) cc_final: 0.6466 (mp) REVERT: u 138 LYS cc_start: 0.8423 (OUTLIER) cc_final: 0.7558 (tptt) REVERT: f 75 MET cc_start: 0.7867 (mtm) cc_final: 0.7607 (mtm) REVERT: f 135 LEU cc_start: 0.6947 (OUTLIER) cc_final: 0.6450 (mp) REVERT: f 138 LYS cc_start: 0.8461 (OUTLIER) cc_final: 0.7788 (tptt) REVERT: i 135 LEU cc_start: 0.6844 (OUTLIER) cc_final: 0.6489 (mp) REVERT: i 138 LYS cc_start: 0.8309 (OUTLIER) cc_final: 0.7482 (tptt) REVERT: l 71 ASP cc_start: 0.8447 (t70) cc_final: 0.8243 (t0) REVERT: l 81 PRO cc_start: 0.8799 (Cg_exo) cc_final: 0.8323 (Cg_endo) REVERT: l 135 LEU cc_start: 0.7191 (OUTLIER) cc_final: 0.6806 (mp) REVERT: l 138 LYS cc_start: 0.8049 (OUTLIER) cc_final: 0.7508 (tptt) REVERT: o 103 LYS cc_start: 0.8924 (tttt) cc_final: 0.8308 (mtpp) REVERT: o 135 LEU cc_start: 0.6374 (OUTLIER) cc_final: 0.5983 (mp) REVERT: o 138 LYS cc_start: 0.8084 (OUTLIER) cc_final: 0.7169 (tptt) REVERT: r 71 ASP cc_start: 0.8492 (t70) cc_final: 0.8081 (t0) REVERT: r 138 LYS cc_start: 0.8348 (OUTLIER) cc_final: 0.7740 (tptt) REVERT: a0 37 LYS cc_start: 0.8014 (tttp) cc_final: 0.7726 (ttpt) REVERT: a0 57 ASN cc_start: 0.8451 (t0) cc_final: 0.8070 (t0) REVERT: a0 82 GLU cc_start: 0.8294 (tp30) cc_final: 0.7971 (tp30) REVERT: a0 131 ASP cc_start: 0.7571 (m-30) cc_final: 0.7351 (m-30) REVERT: a0 135 TYR cc_start: 0.8634 (t80) cc_final: 0.8191 (t80) REVERT: Y 55 LEU cc_start: 0.7033 (OUTLIER) cc_final: 0.6724 (mt) REVERT: Y 57 ASN cc_start: 0.8351 (t0) cc_final: 0.7977 (t0) REVERT: Y 64 LYS cc_start: 0.8670 (tppt) cc_final: 0.8452 (mmtm) REVERT: Y 79 ASN cc_start: 0.8168 (p0) cc_final: 0.7652 (p0) REVERT: Y 88 THR cc_start: 0.9315 (m) cc_final: 0.9092 (m) REVERT: Y 148 LYS cc_start: 0.7905 (OUTLIER) cc_final: 0.7470 (mtmp) REVERT: Z 37 LYS cc_start: 0.7986 (tttp) cc_final: 0.7718 (ttpt) REVERT: Z 57 ASN cc_start: 0.8477 (t0) cc_final: 0.8081 (t0) REVERT: Z 70 ARG cc_start: 0.8881 (mtt-85) cc_final: 0.8575 (mtt-85) REVERT: Z 135 TYR cc_start: 0.8609 (t80) cc_final: 0.8141 (t80) REVERT: 2 37 LYS cc_start: 0.8017 (tttp) cc_final: 0.7778 (ttpt) REVERT: 2 57 ASN cc_start: 0.8571 (t0) cc_final: 0.8145 (t0) REVERT: 2 82 GLU cc_start: 0.8227 (tp30) cc_final: 0.8019 (tp30) REVERT: 2 127 GLN cc_start: 0.7942 (tp40) cc_final: 0.7548 (tp-100) REVERT: 2 131 ASP cc_start: 0.7526 (m-30) cc_final: 0.7104 (m-30) REVERT: 2 135 TYR cc_start: 0.8603 (t80) cc_final: 0.7806 (t80) REVERT: 4 57 ASN cc_start: 0.8498 (t0) cc_final: 0.8108 (t0) REVERT: 4 64 LYS cc_start: 0.8667 (tppt) cc_final: 0.8438 (mmtm) REVERT: 6 57 ASN cc_start: 0.8597 (t0) cc_final: 0.8163 (t0) REVERT: 6 82 GLU cc_start: 0.8226 (tp30) cc_final: 0.7989 (tp30) REVERT: 6 131 ASP cc_start: 0.7580 (m-30) cc_final: 0.7358 (m-30) REVERT: 6 135 TYR cc_start: 0.8649 (t80) cc_final: 0.7780 (t80) REVERT: 8 55 LEU cc_start: 0.7068 (OUTLIER) cc_final: 0.6621 (mt) REVERT: 8 57 ASN cc_start: 0.8365 (t0) cc_final: 0.7925 (t0) REVERT: 8 79 ASN cc_start: 0.8144 (p0) cc_final: 0.7705 (p0) REVERT: 8 88 THR cc_start: 0.9321 (m) cc_final: 0.9097 (m) REVERT: 8 118 GLU cc_start: 0.8079 (mt-10) cc_final: 0.7858 (mt-10) REVERT: 8 137 HIS cc_start: 0.8320 (m90) cc_final: 0.8104 (m90) REVERT: b0 57 ASN cc_start: 0.7884 (t0) cc_final: 0.7419 (t0) REVERT: b0 74 GLU cc_start: 0.8018 (tt0) cc_final: 0.7622 (tt0) REVERT: b0 79 ASN cc_start: 0.8328 (p0) cc_final: 0.7913 (p0) REVERT: b0 83 MET cc_start: 0.8142 (tpp) cc_final: 0.7918 (tpp) REVERT: b0 86 LYS cc_start: 0.8822 (ttpt) cc_final: 0.8523 (ttpt) REVERT: b0 88 THR cc_start: 0.9065 (m) cc_final: 0.8821 (m) REVERT: b0 130 LYS cc_start: 0.9163 (mttt) cc_final: 0.8911 (mtpp) REVERT: y 35 ILE cc_start: 0.8371 (OUTLIER) cc_final: 0.7915 (tt) REVERT: y 57 ASN cc_start: 0.7950 (t0) cc_final: 0.7489 (t0) REVERT: y 79 ASN cc_start: 0.8283 (p0) cc_final: 0.7898 (p0) REVERT: y 86 LYS cc_start: 0.8825 (ttpt) cc_final: 0.8581 (ttpp) REVERT: y 88 THR cc_start: 0.9185 (OUTLIER) cc_final: 0.8688 (p) REVERT: y 105 TYR cc_start: 0.8693 (m-80) cc_final: 0.8036 (m-80) REVERT: y 144 ASN cc_start: 0.8314 (m-40) cc_final: 0.7830 (m-40) REVERT: y 145 ILE cc_start: 0.8551 (pt) cc_final: 0.8054 (mm) REVERT: z 35 ILE cc_start: 0.8509 (OUTLIER) cc_final: 0.7989 (tt) REVERT: z 57 ASN cc_start: 0.8271 (t0) cc_final: 0.7832 (t0) REVERT: z 79 ASN cc_start: 0.8301 (p0) cc_final: 0.7982 (p0) REVERT: z 83 MET cc_start: 0.7886 (tpp) cc_final: 0.7312 (tpp) REVERT: z 86 LYS cc_start: 0.8767 (ttpt) cc_final: 0.8437 (ttpt) REVERT: 3 35 ILE cc_start: 0.8485 (OUTLIER) cc_final: 0.7932 (tt) REVERT: 3 57 ASN cc_start: 0.8194 (t0) cc_final: 0.7783 (t0) REVERT: 3 79 ASN cc_start: 0.8167 (p0) cc_final: 0.7681 (p0) REVERT: 3 86 LYS cc_start: 0.8747 (ttpt) cc_final: 0.8481 (ttpt) REVERT: 3 88 THR cc_start: 0.9098 (m) cc_final: 0.8894 (m) REVERT: 5 79 ASN cc_start: 0.8074 (p0) cc_final: 0.7553 (p0) REVERT: 5 85 GLU cc_start: 0.8014 (mt-10) cc_final: 0.7786 (mt-10) REVERT: 5 88 THR cc_start: 0.9005 (m) cc_final: 0.8644 (p) REVERT: 5 144 ASN cc_start: 0.8401 (m-40) cc_final: 0.7967 (m-40) REVERT: 7 35 ILE cc_start: 0.8541 (OUTLIER) cc_final: 0.7994 (tt) REVERT: 7 57 ASN cc_start: 0.8199 (t0) cc_final: 0.7760 (t0) REVERT: 7 79 ASN cc_start: 0.8303 (p0) cc_final: 0.7947 (p0) REVERT: 7 83 MET cc_start: 0.8057 (tpp) cc_final: 0.7752 (tpp) REVERT: 7 86 LYS cc_start: 0.8851 (ttpt) cc_final: 0.8556 (ttpt) REVERT: 7 88 THR cc_start: 0.9064 (m) cc_final: 0.8854 (m) REVERT: 9 79 ASN cc_start: 0.8260 (p0) cc_final: 0.7922 (p0) REVERT: 9 88 THR cc_start: 0.9180 (OUTLIER) cc_final: 0.8716 (p) REVERT: 9 131 ASP cc_start: 0.8357 (m-30) cc_final: 0.8154 (m-30) REVERT: 9 144 ASN cc_start: 0.8378 (m-40) cc_final: 0.7923 (m-40) REVERT: 9 145 ILE cc_start: 0.8546 (pt) cc_final: 0.8066 (mm) outliers start: 480 outliers final: 291 residues processed: 2758 average time/residue: 0.9550 time to fit residues: 4424.7575 Evaluate side-chains 2460 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 342 poor density : 2118 time to evaluate : 8.453 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 223 TYR Chi-restraints excluded: chain C residue 233 GLU Chi-restraints excluded: chain C residue 238 LEU Chi-restraints excluded: chain C residue 341 ASP Chi-restraints excluded: chain C residue 350 LEU Chi-restraints excluded: chain B residue 230 ASP Chi-restraints excluded: chain B residue 238 LEU Chi-restraints excluded: chain B residue 294 GLU Chi-restraints excluded: chain B residue 359 LEU Chi-restraints excluded: chain B residue 367 LEU Chi-restraints excluded: chain A residue 177 THR Chi-restraints excluded: chain A residue 194 THR Chi-restraints excluded: chain A residue 238 LEU Chi-restraints excluded: chain A residue 247 ASP Chi-restraints excluded: chain A residue 302 THR Chi-restraints excluded: chain A residue 304 SER Chi-restraints excluded: chain A residue 359 LEU Chi-restraints excluded: chain A residue 367 LEU Chi-restraints excluded: chain a residue 46 THR Chi-restraints excluded: chain a residue 83 ARG Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain a residue 197 VAL Chi-restraints excluded: chain 0 residue 52 PHE Chi-restraints excluded: chain 0 residue 55 LEU Chi-restraints excluded: chain 0 residue 133 ASN Chi-restraints excluded: chain 1 residue 35 ILE Chi-restraints excluded: chain 1 residue 52 PHE Chi-restraints excluded: chain 1 residue 71 ILE Chi-restraints excluded: chain 1 residue 111 ILE Chi-restraints excluded: chain 1 residue 149 THR Chi-restraints excluded: chain d residue 54 LYS Chi-restraints excluded: chain d residue 95 LEU Chi-restraints excluded: chain d residue 119 VAL Chi-restraints excluded: chain d residue 197 VAL Chi-restraints excluded: chain c residue 26 SER Chi-restraints excluded: chain c residue 46 THR Chi-restraints excluded: chain c residue 54 LYS Chi-restraints excluded: chain c residue 58 SER Chi-restraints excluded: chain c residue 73 MET Chi-restraints excluded: chain c residue 93 ASP Chi-restraints excluded: chain c residue 135 LEU Chi-restraints excluded: chain c residue 138 LYS Chi-restraints excluded: chain c residue 197 VAL Chi-restraints excluded: chain S residue 185 SER Chi-restraints excluded: chain S residue 194 THR Chi-restraints excluded: chain S residue 238 LEU Chi-restraints excluded: chain S residue 294 GLU Chi-restraints excluded: chain S residue 302 THR Chi-restraints excluded: chain S residue 304 SER Chi-restraints excluded: chain S residue 359 LEU Chi-restraints excluded: chain S residue 367 LEU Chi-restraints excluded: chain P residue 177 THR Chi-restraints excluded: chain P residue 194 THR Chi-restraints excluded: chain P residue 223 TYR Chi-restraints excluded: chain P residue 238 LEU Chi-restraints excluded: chain P residue 247 ASP Chi-restraints excluded: chain P residue 317 ILE Chi-restraints excluded: chain P residue 326 ASN Chi-restraints excluded: chain P residue 340 ILE Chi-restraints excluded: chain P residue 367 LEU Chi-restraints excluded: chain P residue 368 ASP Chi-restraints excluded: chain M residue 177 THR Chi-restraints excluded: chain M residue 194 THR Chi-restraints excluded: chain M residue 238 LEU Chi-restraints excluded: chain M residue 247 ASP Chi-restraints excluded: chain M residue 359 LEU Chi-restraints excluded: chain M residue 367 LEU Chi-restraints excluded: chain J residue 152 GLU Chi-restraints excluded: chain J residue 176 GLU Chi-restraints excluded: chain J residue 177 THR Chi-restraints excluded: chain J residue 194 THR Chi-restraints excluded: chain J residue 223 TYR Chi-restraints excluded: chain J residue 238 LEU Chi-restraints excluded: chain J residue 247 ASP Chi-restraints excluded: chain J residue 274 ASP Chi-restraints excluded: chain J residue 304 SER Chi-restraints excluded: chain J residue 326 ASN Chi-restraints excluded: chain J residue 340 ILE Chi-restraints excluded: chain J residue 367 LEU Chi-restraints excluded: chain J residue 368 ASP Chi-restraints excluded: chain G residue 177 THR Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 238 LEU Chi-restraints excluded: chain G residue 247 ASP Chi-restraints excluded: chain G residue 359 LEU Chi-restraints excluded: chain G residue 367 LEU Chi-restraints excluded: chain G residue 368 ASP Chi-restraints excluded: chain D residue 152 GLU Chi-restraints excluded: chain D residue 177 THR Chi-restraints excluded: chain D residue 194 THR Chi-restraints excluded: chain D residue 223 TYR Chi-restraints excluded: chain D residue 304 SER Chi-restraints excluded: chain D residue 310 THR Chi-restraints excluded: chain D residue 340 ILE Chi-restraints excluded: chain D residue 367 LEU Chi-restraints excluded: chain U residue 152 GLU Chi-restraints excluded: chain U residue 177 THR Chi-restraints excluded: chain U residue 194 THR Chi-restraints excluded: chain U residue 223 TYR Chi-restraints excluded: chain U residue 238 LEU Chi-restraints excluded: chain U residue 247 ASP Chi-restraints excluded: chain U residue 304 SER Chi-restraints excluded: chain U residue 331 GLN Chi-restraints excluded: chain U residue 340 ILE Chi-restraints excluded: chain U residue 352 SER Chi-restraints excluded: chain U residue 359 LEU Chi-restraints excluded: chain U residue 367 LEU Chi-restraints excluded: chain U residue 368 ASP Chi-restraints excluded: chain T residue 210 GLN Chi-restraints excluded: chain T residue 223 TYR Chi-restraints excluded: chain T residue 290 VAL Chi-restraints excluded: chain T residue 359 LEU Chi-restraints excluded: chain T residue 367 LEU Chi-restraints excluded: chain Q residue 250 LEU Chi-restraints excluded: chain Q residue 294 GLU Chi-restraints excluded: chain Q residue 359 LEU Chi-restraints excluded: chain Q residue 367 LEU Chi-restraints excluded: chain N residue 177 THR Chi-restraints excluded: chain N residue 294 GLU Chi-restraints excluded: chain N residue 359 LEU Chi-restraints excluded: chain N residue 367 LEU Chi-restraints excluded: chain K residue 230 ASP Chi-restraints excluded: chain K residue 250 LEU Chi-restraints excluded: chain K residue 359 LEU Chi-restraints excluded: chain K residue 367 LEU Chi-restraints excluded: chain H residue 250 LEU Chi-restraints excluded: chain H residue 294 GLU Chi-restraints excluded: chain H residue 340 ILE Chi-restraints excluded: chain H residue 343 ASP Chi-restraints excluded: chain H residue 359 LEU Chi-restraints excluded: chain E residue 230 ASP Chi-restraints excluded: chain E residue 310 THR Chi-restraints excluded: chain E residue 359 LEU Chi-restraints excluded: chain E residue 367 LEU Chi-restraints excluded: chain V residue 230 ASP Chi-restraints excluded: chain V residue 250 LEU Chi-restraints excluded: chain V residue 294 GLU Chi-restraints excluded: chain V residue 359 LEU Chi-restraints excluded: chain V residue 367 LEU Chi-restraints excluded: chain R residue 230 ASP Chi-restraints excluded: chain R residue 238 LEU Chi-restraints excluded: chain R residue 294 GLU Chi-restraints excluded: chain R residue 340 ILE Chi-restraints excluded: chain O residue 223 TYR Chi-restraints excluded: chain O residue 338 LEU Chi-restraints excluded: chain O residue 340 ILE Chi-restraints excluded: chain O residue 341 ASP Chi-restraints excluded: chain L residue 238 LEU Chi-restraints excluded: chain L residue 341 ASP Chi-restraints excluded: chain I residue 195 LYS Chi-restraints excluded: chain I residue 223 TYR Chi-restraints excluded: chain I residue 238 LEU Chi-restraints excluded: chain I residue 340 ILE Chi-restraints excluded: chain I residue 350 LEU Chi-restraints excluded: chain F residue 223 TYR Chi-restraints excluded: chain F residue 238 LEU Chi-restraints excluded: chain F residue 259 VAL Chi-restraints excluded: chain F residue 340 ILE Chi-restraints excluded: chain W residue 238 LEU Chi-restraints excluded: chain W residue 259 VAL Chi-restraints excluded: chain W residue 340 ILE Chi-restraints excluded: chain X residue 223 TYR Chi-restraints excluded: chain X residue 238 LEU Chi-restraints excluded: chain X residue 294 GLU Chi-restraints excluded: chain X residue 302 THR Chi-restraints excluded: chain X residue 340 ILE Chi-restraints excluded: chain X residue 341 ASP Chi-restraints excluded: chain b residue 26 SER Chi-restraints excluded: chain b residue 73 MET Chi-restraints excluded: chain b residue 83 ARG Chi-restraints excluded: chain b residue 84 VAL Chi-restraints excluded: chain b residue 163 VAL Chi-restraints excluded: chain b residue 180 GLU Chi-restraints excluded: chain e residue 46 THR Chi-restraints excluded: chain e residue 54 LYS Chi-restraints excluded: chain e residue 163 VAL Chi-restraints excluded: chain e residue 197 VAL Chi-restraints excluded: chain h residue 26 SER Chi-restraints excluded: chain h residue 135 LEU Chi-restraints excluded: chain h residue 149 VAL Chi-restraints excluded: chain h residue 163 VAL Chi-restraints excluded: chain h residue 197 VAL Chi-restraints excluded: chain k residue 46 THR Chi-restraints excluded: chain k residue 163 VAL Chi-restraints excluded: chain k residue 197 VAL Chi-restraints excluded: chain n residue 54 LYS Chi-restraints excluded: chain n residue 83 ARG Chi-restraints excluded: chain n residue 103 LYS Chi-restraints excluded: chain n residue 135 LEU Chi-restraints excluded: chain n residue 163 VAL Chi-restraints excluded: chain n residue 197 VAL Chi-restraints excluded: chain q residue 46 THR Chi-restraints excluded: chain q residue 163 VAL Chi-restraints excluded: chain q residue 197 VAL Chi-restraints excluded: chain t residue 128 LYS Chi-restraints excluded: chain t residue 135 LEU Chi-restraints excluded: chain t residue 149 VAL Chi-restraints excluded: chain t residue 163 VAL Chi-restraints excluded: chain t residue 197 VAL Chi-restraints excluded: chain x residue 54 LYS Chi-restraints excluded: chain x residue 95 LEU Chi-restraints excluded: chain x residue 148 SER Chi-restraints excluded: chain x residue 163 VAL Chi-restraints excluded: chain x residue 197 VAL Chi-restraints excluded: chain g residue 26 SER Chi-restraints excluded: chain g residue 54 LYS Chi-restraints excluded: chain g residue 82 GLU Chi-restraints excluded: chain g residue 95 LEU Chi-restraints excluded: chain g residue 114 LEU Chi-restraints excluded: chain g residue 135 LEU Chi-restraints excluded: chain g residue 148 SER Chi-restraints excluded: chain g residue 193 VAL Chi-restraints excluded: chain j residue 26 SER Chi-restraints excluded: chain j residue 54 LYS Chi-restraints excluded: chain j residue 84 VAL Chi-restraints excluded: chain j residue 95 LEU Chi-restraints excluded: chain j residue 119 VAL Chi-restraints excluded: chain j residue 120 SER Chi-restraints excluded: chain j residue 135 LEU Chi-restraints excluded: chain j residue 148 SER Chi-restraints excluded: chain j residue 163 VAL Chi-restraints excluded: chain j residue 193 VAL Chi-restraints excluded: chain j residue 197 VAL Chi-restraints excluded: chain m residue 54 LYS Chi-restraints excluded: chain m residue 61 VAL Chi-restraints excluded: chain m residue 135 LEU Chi-restraints excluded: chain m residue 148 SER Chi-restraints excluded: chain m residue 191 GLU Chi-restraints excluded: chain p residue 54 LYS Chi-restraints excluded: chain p residue 148 SER Chi-restraints excluded: chain p residue 197 VAL Chi-restraints excluded: chain s residue 54 LYS Chi-restraints excluded: chain s residue 61 VAL Chi-restraints excluded: chain s residue 135 LEU Chi-restraints excluded: chain s residue 173 THR Chi-restraints excluded: chain w residue 54 LYS Chi-restraints excluded: chain w residue 61 VAL Chi-restraints excluded: chain w residue 95 LEU Chi-restraints excluded: chain w residue 135 LEU Chi-restraints excluded: chain w residue 148 SER Chi-restraints excluded: chain v residue 24 LEU Chi-restraints excluded: chain v residue 26 SER Chi-restraints excluded: chain v residue 54 LYS Chi-restraints excluded: chain v residue 84 VAL Chi-restraints excluded: chain v residue 93 ASP Chi-restraints excluded: chain v residue 135 LEU Chi-restraints excluded: chain v residue 138 LYS Chi-restraints excluded: chain v residue 163 VAL Chi-restraints excluded: chain v residue 197 VAL Chi-restraints excluded: chain u residue 26 SER Chi-restraints excluded: chain u residue 46 THR Chi-restraints excluded: chain u residue 54 LYS Chi-restraints excluded: chain u residue 58 SER Chi-restraints excluded: chain u residue 73 MET Chi-restraints excluded: chain u residue 84 VAL Chi-restraints excluded: chain u residue 93 ASP Chi-restraints excluded: chain u residue 135 LEU Chi-restraints excluded: chain u residue 138 LYS Chi-restraints excluded: chain f residue 24 LEU Chi-restraints excluded: chain f residue 54 LYS Chi-restraints excluded: chain f residue 84 VAL Chi-restraints excluded: chain f residue 93 ASP Chi-restraints excluded: chain f residue 135 LEU Chi-restraints excluded: chain f residue 138 LYS Chi-restraints excluded: chain f residue 163 VAL Chi-restraints excluded: chain f residue 172 ASN Chi-restraints excluded: chain i residue 46 THR Chi-restraints excluded: chain i residue 54 LYS Chi-restraints excluded: chain i residue 58 SER Chi-restraints excluded: chain i residue 84 VAL Chi-restraints excluded: chain i residue 93 ASP Chi-restraints excluded: chain i residue 135 LEU Chi-restraints excluded: chain i residue 138 LYS Chi-restraints excluded: chain i residue 197 VAL Chi-restraints excluded: chain l residue 24 LEU Chi-restraints excluded: chain l residue 54 LYS Chi-restraints excluded: chain l residue 93 ASP Chi-restraints excluded: chain l residue 135 LEU Chi-restraints excluded: chain l residue 138 LYS Chi-restraints excluded: chain l residue 148 SER Chi-restraints excluded: chain l residue 163 VAL Chi-restraints excluded: chain l residue 197 VAL Chi-restraints excluded: chain o residue 26 SER Chi-restraints excluded: chain o residue 46 THR Chi-restraints excluded: chain o residue 54 LYS Chi-restraints excluded: chain o residue 61 VAL Chi-restraints excluded: chain o residue 73 MET Chi-restraints excluded: chain o residue 93 ASP Chi-restraints excluded: chain o residue 135 LEU Chi-restraints excluded: chain o residue 138 LYS Chi-restraints excluded: chain o residue 193 VAL Chi-restraints excluded: chain r residue 24 LEU Chi-restraints excluded: chain r residue 54 LYS Chi-restraints excluded: chain r residue 84 VAL Chi-restraints excluded: chain r residue 93 ASP Chi-restraints excluded: chain r residue 138 LYS Chi-restraints excluded: chain r residue 163 VAL Chi-restraints excluded: chain r residue 197 VAL Chi-restraints excluded: chain a0 residue 52 PHE Chi-restraints excluded: chain a0 residue 88 THR Chi-restraints excluded: chain a0 residue 167 THR Chi-restraints excluded: chain Y residue 39 VAL Chi-restraints excluded: chain Y residue 52 PHE Chi-restraints excluded: chain Y residue 55 LEU Chi-restraints excluded: chain Y residue 133 ASN Chi-restraints excluded: chain Y residue 148 LYS Chi-restraints excluded: chain Z residue 52 PHE Chi-restraints excluded: chain Z residue 167 THR Chi-restraints excluded: chain 2 residue 52 PHE Chi-restraints excluded: chain 2 residue 88 THR Chi-restraints excluded: chain 2 residue 167 THR Chi-restraints excluded: chain 4 residue 52 PHE Chi-restraints excluded: chain 4 residue 88 THR Chi-restraints excluded: chain 4 residue 133 ASN Chi-restraints excluded: chain 4 residue 147 ASP Chi-restraints excluded: chain 6 residue 52 PHE Chi-restraints excluded: chain 6 residue 88 THR Chi-restraints excluded: chain 6 residue 167 THR Chi-restraints excluded: chain 8 residue 52 PHE Chi-restraints excluded: chain 8 residue 55 LEU Chi-restraints excluded: chain 8 residue 133 ASN Chi-restraints excluded: chain b0 residue 52 PHE Chi-restraints excluded: chain b0 residue 149 THR Chi-restraints excluded: chain y residue 35 ILE Chi-restraints excluded: chain y residue 52 PHE Chi-restraints excluded: chain y residue 88 THR Chi-restraints excluded: chain z residue 35 ILE Chi-restraints excluded: chain z residue 52 PHE Chi-restraints excluded: chain z residue 149 THR Chi-restraints excluded: chain 3 residue 35 ILE Chi-restraints excluded: chain 3 residue 52 PHE Chi-restraints excluded: chain 3 residue 149 THR Chi-restraints excluded: chain 5 residue 35 ILE Chi-restraints excluded: chain 5 residue 52 PHE Chi-restraints excluded: chain 5 residue 71 ILE Chi-restraints excluded: chain 7 residue 35 ILE Chi-restraints excluded: chain 7 residue 52 PHE Chi-restraints excluded: chain 7 residue 149 THR Chi-restraints excluded: chain 7 residue 170 ASP Chi-restraints excluded: chain 9 residue 35 ILE Chi-restraints excluded: chain 9 residue 52 PHE Chi-restraints excluded: chain 9 residue 88 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1144 random chunks: chunk 577 optimal weight: 0.9990 chunk 322 optimal weight: 2.9990 chunk 864 optimal weight: 1.9990 chunk 707 optimal weight: 1.9990 chunk 286 optimal weight: 1.9990 chunk 1040 optimal weight: 0.0040 chunk 1124 optimal weight: 0.4980 chunk 926 optimal weight: 0.0870 chunk 1032 optimal weight: 0.8980 chunk 354 optimal weight: 0.6980 chunk 834 optimal weight: 0.7980 overall best weight: 0.4170 ------------------------------------------------------------------------------- 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 a 116 GLN ** d 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 60 GLN c 88 GLN c 116 GLN S 210 GLN M 221 ASN J 171 ASN G 178 GLN ** U 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 351 ASN O 275 HIS L 171 ASN ** L 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 275 HIS ** L 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 243 ASN ** I 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 171 ASN F 210 GLN F 351 ASN W 171 ASN ** W 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 275 HIS ** W 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 210 GLN X 331 GLN 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 k 116 GLN k 165 ASN n 88 GLN ** n 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 j 116 GLN m 196 ASN ** p 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 116 GLN v 88 GLN v 112 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 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 116 GLN r 88 GLN r 112 GLN ** r 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 127 GLN Total number of N/Q/H flips: 51 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8290 moved from start: 0.2646 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 96240 Z= 0.163 Angle : 0.505 9.113 129992 Z= 0.271 Chirality : 0.044 0.189 14800 Planarity : 0.003 0.042 16616 Dihedral : 5.892 59.896 13091 Min Nonbonded Distance : 2.067 Molprobity Statistics. All-atom Clashscore : 8.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.83 % Favored : 94.17 % Rotamer: Outliers : 4.50 % Allowed : 13.98 % Favored : 81.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.02 (0.08), residues: 11576 helix: 1.65 (0.08), residues: 4608 sheet: 0.52 (0.10), residues: 2736 loop : -2.37 (0.09), residues: 4232 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP G 364 HIS 0.002 0.000 HIS f 43 PHE 0.012 0.001 PHE 9 150 TYR 0.015 0.001 TYR 9 128 ARG 0.008 0.000 ARG L 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 2813 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 481 poor density : 2332 time to evaluate : 8.518 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: C 208 ARG cc_start: 0.8091 (mtp180) cc_final: 0.7725 (ttm-80) REVERT: C 215 GLN cc_start: 0.8736 (tt0) cc_final: 0.8375 (tt0) REVERT: C 238 LEU cc_start: 0.8793 (OUTLIER) cc_final: 0.8546 (pp) REVERT: C 322 SER cc_start: 0.9068 (t) cc_final: 0.8342 (m) REVERT: C 343 ASP cc_start: 0.8296 (OUTLIER) cc_final: 0.7917 (m-30) REVERT: C 345 LYS cc_start: 0.8325 (mmtp) cc_final: 0.7986 (mmtm) REVERT: B 297 GLU cc_start: 0.7788 (mt-10) cc_final: 0.7539 (mt-10) REVERT: B 322 SER cc_start: 0.9035 (t) cc_final: 0.8393 (m) REVERT: B 358 MET cc_start: 0.7618 (tpp) cc_final: 0.7335 (mmm) REVERT: A 238 LEU cc_start: 0.8796 (OUTLIER) cc_final: 0.8526 (pp) REVERT: A 278 ARG cc_start: 0.8682 (mtm-85) cc_final: 0.8361 (mtm-85) REVERT: A 280 ASP cc_start: 0.8227 (m-30) cc_final: 0.8016 (m-30) REVERT: A 322 SER cc_start: 0.9222 (t) cc_final: 0.8533 (m) REVERT: A 353 LYS cc_start: 0.8405 (mtpm) cc_final: 0.8161 (mtmm) REVERT: A 354 ASP cc_start: 0.7517 (t0) cc_final: 0.7170 (t0) REVERT: a 83 ARG cc_start: 0.6605 (OUTLIER) cc_final: 0.6262 (mmt90) REVERT: a 178 LYS cc_start: 0.8770 (mttt) cc_final: 0.8419 (mttp) REVERT: 0 37 LYS cc_start: 0.8549 (tppt) cc_final: 0.8212 (tptt) REVERT: 0 55 LEU cc_start: 0.6991 (OUTLIER) cc_final: 0.6582 (mt) REVERT: 0 57 ASN cc_start: 0.8457 (t0) cc_final: 0.8138 (t0) REVERT: 0 88 THR cc_start: 0.9334 (m) cc_final: 0.9103 (m) REVERT: 0 139 TYR cc_start: 0.8633 (m-80) cc_final: 0.8177 (m-80) REVERT: 0 144 ASN cc_start: 0.7396 (p0) cc_final: 0.7105 (p0) REVERT: 1 41 GLN cc_start: 0.8040 (mm-40) cc_final: 0.7641 (mm-40) REVERT: 1 79 ASN cc_start: 0.8367 (p0) cc_final: 0.7574 (p0) REVERT: 1 85 GLU cc_start: 0.8042 (mt-10) cc_final: 0.7798 (mt-10) REVERT: 1 88 THR cc_start: 0.9030 (m) cc_final: 0.8634 (p) REVERT: 1 144 ASN cc_start: 0.8297 (m-40) cc_final: 0.7807 (m-40) REVERT: d 113 ARG cc_start: 0.9053 (mtp85) cc_final: 0.8235 (ttt90) REVERT: d 160 GLU cc_start: 0.6944 (mm-30) cc_final: 0.6730 (mm-30) REVERT: c 75 MET cc_start: 0.8246 (ttm) cc_final: 0.7989 (ttm) REVERT: c 135 LEU cc_start: 0.7039 (OUTLIER) cc_final: 0.6703 (mp) REVERT: c 138 LYS cc_start: 0.8350 (OUTLIER) cc_final: 0.7572 (tptt) REVERT: S 210 GLN cc_start: 0.8709 (tt0) cc_final: 0.8433 (tt0) REVERT: S 238 LEU cc_start: 0.8884 (OUTLIER) cc_final: 0.8650 (pp) REVERT: S 280 ASP cc_start: 0.8278 (m-30) cc_final: 0.7972 (m-30) REVERT: S 315 GLU cc_start: 0.7538 (tm-30) cc_final: 0.7271 (tp30) REVERT: S 322 SER cc_start: 0.9315 (t) cc_final: 0.8536 (m) REVERT: S 353 LYS cc_start: 0.8376 (mtpm) cc_final: 0.8092 (mmtm) REVERT: S 354 ASP cc_start: 0.7553 (t0) cc_final: 0.7154 (t0) REVERT: P 152 GLU cc_start: 0.7927 (OUTLIER) cc_final: 0.7397 (pm20) REVERT: P 238 LEU cc_start: 0.8661 (OUTLIER) cc_final: 0.8457 (pp) REVERT: P 353 LYS cc_start: 0.8392 (mtpm) cc_final: 0.8048 (mmtm) REVERT: P 354 ASP cc_start: 0.7841 (t0) cc_final: 0.7564 (m-30) REVERT: M 210 GLN cc_start: 0.8343 (tt0) cc_final: 0.7632 (tt0) REVERT: M 238 LEU cc_start: 0.8746 (OUTLIER) cc_final: 0.8462 (pp) REVERT: M 353 LYS cc_start: 0.8517 (mtpm) cc_final: 0.8194 (mmtm) REVERT: M 354 ASP cc_start: 0.7662 (t0) cc_final: 0.7229 (t0) REVERT: J 176 GLU cc_start: 0.8220 (mt-10) cc_final: 0.7965 (mt-10) REVERT: J 238 LEU cc_start: 0.8840 (OUTLIER) cc_final: 0.8622 (pp) REVERT: J 353 LYS cc_start: 0.8127 (mtpm) cc_final: 0.7781 (mmtm) REVERT: G 208 ARG cc_start: 0.8017 (mtp85) cc_final: 0.7780 (mtp85) REVERT: G 210 GLN cc_start: 0.8423 (tt0) cc_final: 0.8029 (tt0) REVERT: G 238 LEU cc_start: 0.8690 (OUTLIER) cc_final: 0.8450 (pp) REVERT: G 322 SER cc_start: 0.9108 (t) cc_final: 0.8467 (m) REVERT: G 353 LYS cc_start: 0.8395 (mtpm) cc_final: 0.8091 (mmtm) REVERT: G 360 ASN cc_start: 0.7533 (t0) cc_final: 0.6984 (t0) REVERT: D 344 PHE cc_start: 0.5883 (m-80) cc_final: 0.5491 (m-80) REVERT: D 354 ASP cc_start: 0.7847 (t0) cc_final: 0.7513 (m-30) REVERT: D 360 ASN cc_start: 0.7846 (t0) cc_final: 0.7561 (t0) REVERT: U 238 LEU cc_start: 0.8736 (OUTLIER) cc_final: 0.8523 (pp) REVERT: U 278 ARG cc_start: 0.8617 (mtm-85) cc_final: 0.8324 (mtt90) REVERT: U 302 THR cc_start: 0.9146 (t) cc_final: 0.8781 (p) REVERT: U 315 GLU cc_start: 0.7590 (tm-30) cc_final: 0.7244 (tp30) REVERT: T 223 TYR cc_start: 0.9060 (OUTLIER) cc_final: 0.8801 (m-80) REVERT: T 238 LEU cc_start: 0.8769 (OUTLIER) cc_final: 0.8426 (pp) REVERT: T 251 ASP cc_start: 0.8177 (t70) cc_final: 0.7862 (t0) REVERT: T 322 SER cc_start: 0.9165 (t) cc_final: 0.8224 (m) REVERT: T 358 MET cc_start: 0.7729 (tpp) cc_final: 0.7286 (tmm) REVERT: T 362 LYS cc_start: 0.8491 (mttp) cc_final: 0.8049 (mmtt) REVERT: Q 197 ARG cc_start: 0.8222 (ptt90) cc_final: 0.7802 (ptt-90) REVERT: Q 251 ASP cc_start: 0.8262 (t70) cc_final: 0.7964 (t0) REVERT: Q 268 LYS cc_start: 0.8496 (mttt) cc_final: 0.8195 (mmmt) REVERT: Q 297 GLU cc_start: 0.7728 (mt-10) cc_final: 0.7520 (mt-10) REVERT: Q 322 SER cc_start: 0.9336 (t) cc_final: 0.8672 (m) REVERT: Q 334 GLU cc_start: 0.7815 (tp30) cc_final: 0.7524 (tp30) REVERT: Q 358 MET cc_start: 0.7583 (tpp) cc_final: 0.7092 (mmm) REVERT: N 238 LEU cc_start: 0.8748 (OUTLIER) cc_final: 0.8415 (pp) REVERT: N 297 GLU cc_start: 0.7787 (mt-10) cc_final: 0.7548 (mt-10) REVERT: N 322 SER cc_start: 0.9196 (t) cc_final: 0.8350 (m) REVERT: N 358 MET cc_start: 0.7585 (tpp) cc_final: 0.7346 (mmm) REVERT: K 156 ILE cc_start: 0.9322 (tt) cc_final: 0.9102 (tt) REVERT: K 197 ARG cc_start: 0.8233 (ptt90) cc_final: 0.7841 (ptt-90) REVERT: K 210 GLN cc_start: 0.8227 (tt0) cc_final: 0.7942 (tt0) REVERT: K 223 TYR cc_start: 0.9066 (OUTLIER) cc_final: 0.7067 (t80) REVERT: K 251 ASP cc_start: 0.8364 (t70) cc_final: 0.8043 (t0) REVERT: K 278 ARG cc_start: 0.8456 (mtm-85) cc_final: 0.8146 (mtm-85) REVERT: K 322 SER cc_start: 0.9382 (t) cc_final: 0.8779 (m) REVERT: K 334 GLU cc_start: 0.7914 (tp30) cc_final: 0.7710 (tp30) REVERT: K 340 ILE cc_start: 0.9024 (mt) cc_final: 0.8765 (pt) REVERT: K 358 MET cc_start: 0.7730 (tpp) cc_final: 0.7344 (mmm) REVERT: K 362 LYS cc_start: 0.8635 (mttp) cc_final: 0.8433 (mmtp) REVERT: H 228 VAL cc_start: 0.8739 (t) cc_final: 0.8518 (m) REVERT: H 238 LEU cc_start: 0.8753 (OUTLIER) cc_final: 0.8371 (pp) REVERT: H 297 GLU cc_start: 0.7806 (mt-10) cc_final: 0.7545 (mt-10) REVERT: H 322 SER cc_start: 0.9010 (t) cc_final: 0.8471 (m) REVERT: H 358 MET cc_start: 0.7483 (tpp) cc_final: 0.7168 (mmm) REVERT: E 233 GLU cc_start: 0.7091 (tt0) cc_final: 0.6863 (tt0) REVERT: E 251 ASP cc_start: 0.8352 (t70) cc_final: 0.7996 (t0) REVERT: E 260 GLU cc_start: 0.7772 (tp30) cc_final: 0.7510 (tp30) REVERT: E 291 GLN cc_start: 0.8190 (tp40) cc_final: 0.7968 (tp40) REVERT: E 297 GLU cc_start: 0.7482 (mt-10) cc_final: 0.7192 (mt-10) REVERT: E 322 SER cc_start: 0.9364 (t) cc_final: 0.8750 (m) REVERT: E 334 GLU cc_start: 0.7855 (tp30) cc_final: 0.7649 (tp30) REVERT: V 223 TYR cc_start: 0.9039 (OUTLIER) cc_final: 0.7153 (t80) REVERT: V 251 ASP cc_start: 0.8390 (t70) cc_final: 0.8134 (t0) REVERT: V 268 LYS cc_start: 0.8660 (mttt) cc_final: 0.8333 (mmmt) REVERT: V 297 GLU cc_start: 0.7707 (mt-10) cc_final: 0.7482 (mt-10) REVERT: V 322 SER cc_start: 0.9354 (t) cc_final: 0.8673 (m) REVERT: V 334 GLU cc_start: 0.7895 (tp30) cc_final: 0.7683 (tp30) REVERT: R 205 GLU cc_start: 0.8301 (mm-30) cc_final: 0.8056 (mm-30) REVERT: R 208 ARG cc_start: 0.8042 (mtp180) cc_final: 0.7806 (mtp-110) REVERT: R 238 LEU cc_start: 0.8717 (OUTLIER) cc_final: 0.8426 (pp) REVERT: R 307 GLU cc_start: 0.7756 (mt-10) cc_final: 0.7489 (mp0) REVERT: R 322 SER cc_start: 0.8895 (t) cc_final: 0.8202 (m) REVERT: O 208 ARG cc_start: 0.8094 (mtp180) cc_final: 0.7657 (ttm-80) REVERT: O 215 GLN cc_start: 0.8747 (tt0) cc_final: 0.8410 (tt0) REVERT: O 268 LYS cc_start: 0.8743 (mttt) cc_final: 0.8540 (mmmm) REVERT: O 282 LYS cc_start: 0.8968 (mttt) cc_final: 0.8764 (mtmt) REVERT: O 306 ARG cc_start: 0.8027 (mmm-85) cc_final: 0.7593 (mmt-90) REVERT: O 322 SER cc_start: 0.9144 (t) cc_final: 0.8549 (m) REVERT: L 161 ARG cc_start: 0.8205 (ttp-170) cc_final: 0.7969 (ttp-170) REVERT: L 215 GLN cc_start: 0.8728 (tt0) cc_final: 0.8428 (tt0) REVERT: L 238 LEU cc_start: 0.8622 (OUTLIER) cc_final: 0.8348 (pp) REVERT: L 322 SER cc_start: 0.8956 (t) cc_final: 0.8358 (m) REVERT: L 334 GLU cc_start: 0.7661 (tp30) cc_final: 0.7324 (tp30) REVERT: L 345 LYS cc_start: 0.8284 (mmtp) cc_final: 0.8048 (mmtm) REVERT: I 208 ARG cc_start: 0.8243 (mtp180) cc_final: 0.7953 (ttm170) REVERT: I 211 GLN cc_start: 0.8379 (tt0) cc_final: 0.8070 (tt0) REVERT: I 233 GLU cc_start: 0.7628 (tt0) cc_final: 0.7404 (tt0) REVERT: I 252 LYS cc_start: 0.8616 (ttpm) cc_final: 0.8335 (ptmm) REVERT: I 282 LYS cc_start: 0.8941 (mttt) cc_final: 0.8704 (mttp) REVERT: I 322 SER cc_start: 0.9034 (t) cc_final: 0.8474 (m) REVERT: F 215 GLN cc_start: 0.8760 (tt0) cc_final: 0.8443 (tt0) REVERT: F 238 LEU cc_start: 0.8809 (OUTLIER) cc_final: 0.8501 (pp) REVERT: F 241 GLU cc_start: 0.7744 (mp0) cc_final: 0.7461 (mp0) REVERT: F 246 LYS cc_start: 0.7670 (mptt) cc_final: 0.6927 (mmtm) REVERT: F 315 GLU cc_start: 0.7445 (tm-30) cc_final: 0.7163 (tm-30) REVERT: F 322 SER cc_start: 0.8914 (t) cc_final: 0.8061 (m) REVERT: F 345 LYS cc_start: 0.8277 (mmtp) cc_final: 0.8040 (mmtm) REVERT: F 358 MET cc_start: 0.8219 (tpt) cc_final: 0.7897 (tpt) REVERT: W 208 ARG cc_start: 0.8081 (mtp180) cc_final: 0.7878 (mtp-110) REVERT: W 215 GLN cc_start: 0.8765 (tt0) cc_final: 0.8435 (tt0) REVERT: W 238 LEU cc_start: 0.8673 (OUTLIER) cc_final: 0.8379 (pp) REVERT: W 322 SER cc_start: 0.8884 (t) cc_final: 0.8195 (m) REVERT: W 334 GLU cc_start: 0.7596 (tp30) cc_final: 0.7260 (tp30) REVERT: W 345 LYS cc_start: 0.8383 (mmtp) cc_final: 0.8100 (mmtm) REVERT: X 208 ARG cc_start: 0.7930 (mtp180) cc_final: 0.7654 (ttm-80) REVERT: X 238 LEU cc_start: 0.8889 (OUTLIER) cc_final: 0.8624 (pp) REVERT: X 268 LYS cc_start: 0.8659 (mttt) cc_final: 0.8417 (mmmm) REVERT: X 307 GLU cc_start: 0.7996 (mt-10) cc_final: 0.7667 (mt-10) REVERT: X 322 SER cc_start: 0.8929 (t) cc_final: 0.8363 (m) REVERT: X 345 LYS cc_start: 0.8423 (mmtp) cc_final: 0.8084 (mmtm) REVERT: b 60 GLN cc_start: 0.8387 (OUTLIER) cc_final: 0.8062 (mt0) REVERT: b 73 MET cc_start: 0.8359 (OUTLIER) cc_final: 0.8098 (ttm) REVERT: b 83 ARG cc_start: 0.6828 (OUTLIER) cc_final: 0.6421 (mmt90) REVERT: e 60 GLN cc_start: 0.8531 (mt0) cc_final: 0.8282 (mt0) REVERT: e 117 SER cc_start: 0.9299 (t) cc_final: 0.9064 (m) REVERT: e 135 LEU cc_start: 0.7408 (OUTLIER) cc_final: 0.7118 (mp) REVERT: e 178 LYS cc_start: 0.8828 (mttt) cc_final: 0.8451 (mttp) REVERT: h 60 GLN cc_start: 0.8482 (mt0) cc_final: 0.8264 (mt0) REVERT: h 178 LYS cc_start: 0.8617 (mttt) cc_final: 0.8324 (mttm) REVERT: k 60 GLN cc_start: 0.8571 (mt0) cc_final: 0.8335 (mt0) REVERT: k 105 ARG cc_start: 0.9044 (mtm-85) cc_final: 0.8841 (ttp80) REVERT: k 117 SER cc_start: 0.9327 (t) cc_final: 0.9037 (m) REVERT: k 178 LYS cc_start: 0.8817 (mttt) cc_final: 0.8456 (mttp) REVERT: k 191 GLU cc_start: 0.7215 (tp30) cc_final: 0.6999 (tp30) REVERT: n 30 GLN cc_start: 0.8695 (mm-40) cc_final: 0.8197 (mm-40) REVERT: n 60 GLN cc_start: 0.8464 (mt0) cc_final: 0.8241 (mt0) REVERT: n 83 ARG cc_start: 0.6647 (OUTLIER) cc_final: 0.5865 (mmt90) REVERT: n 178 LYS cc_start: 0.8614 (mttt) cc_final: 0.8337 (mttm) REVERT: q 60 GLN cc_start: 0.8501 (mt0) cc_final: 0.8160 (mt0) REVERT: q 178 LYS cc_start: 0.8798 (mttt) cc_final: 0.8524 (mttp) REVERT: t 30 GLN cc_start: 0.8666 (mm-40) cc_final: 0.8314 (mm-40) REVERT: t 178 LYS cc_start: 0.8609 (mttt) cc_final: 0.8313 (mttm) REVERT: x 95 LEU cc_start: 0.8765 (OUTLIER) cc_final: 0.8258 (pt) REVERT: g 25 ILE cc_start: 0.8921 (tt) cc_final: 0.8674 (tt) REVERT: g 88 GLN cc_start: 0.8435 (mm-40) cc_final: 0.7975 (mm-40) REVERT: g 105 ARG cc_start: 0.8948 (ttp-170) cc_final: 0.8611 (ttp-170) REVERT: g 115 GLU cc_start: 0.8056 (tt0) cc_final: 0.7771 (tt0) REVERT: g 135 LEU cc_start: 0.6626 (OUTLIER) cc_final: 0.6365 (mt) REVERT: g 176 ASP cc_start: 0.8287 (p0) cc_final: 0.7972 (p0) REVERT: g 178 LYS cc_start: 0.8624 (mttt) cc_final: 0.8360 (mtmm) REVERT: j 108 SER cc_start: 0.9236 (t) cc_final: 0.8921 (p) REVERT: j 113 ARG cc_start: 0.8619 (ttt-90) cc_final: 0.8241 (ttt-90) REVERT: j 115 GLU cc_start: 0.8078 (tt0) cc_final: 0.7866 (tt0) REVERT: m 115 GLU cc_start: 0.8050 (tt0) cc_final: 0.7765 (tt0) REVERT: m 178 LYS cc_start: 0.8648 (mttt) cc_final: 0.8365 (mtmm) REVERT: s 108 SER cc_start: 0.9114 (t) cc_final: 0.8853 (p) REVERT: s 115 GLU cc_start: 0.8104 (tt0) cc_final: 0.7827 (tt0) REVERT: s 178 LYS cc_start: 0.8545 (mttt) cc_final: 0.8274 (mtmm) REVERT: w 115 GLU cc_start: 0.8268 (tt0) cc_final: 0.8035 (tt0) REVERT: w 135 LEU cc_start: 0.6845 (OUTLIER) cc_final: 0.6644 (mp) REVERT: w 143 LYS cc_start: 0.8457 (mtmm) cc_final: 0.8140 (mtpp) REVERT: w 178 LYS cc_start: 0.8660 (mttt) cc_final: 0.8372 (mtmm) REVERT: v 138 LYS cc_start: 0.8537 (OUTLIER) cc_final: 0.7864 (tptt) REVERT: u 75 MET cc_start: 0.7393 (mtp) cc_final: 0.7184 (mtm) REVERT: u 135 LEU cc_start: 0.6690 (OUTLIER) cc_final: 0.6405 (mp) REVERT: u 138 LYS cc_start: 0.8347 (OUTLIER) cc_final: 0.7555 (tptt) REVERT: f 135 LEU cc_start: 0.6710 (OUTLIER) cc_final: 0.6239 (mp) REVERT: f 138 LYS cc_start: 0.8261 (OUTLIER) cc_final: 0.7629 (tptt) REVERT: i 30 GLN cc_start: 0.8530 (mm-40) cc_final: 0.7922 (mm-40) REVERT: i 135 LEU cc_start: 0.6731 (OUTLIER) cc_final: 0.6421 (mp) REVERT: i 138 LYS cc_start: 0.8332 (OUTLIER) cc_final: 0.7569 (tptt) REVERT: i 145 MET cc_start: 0.8620 (tpt) cc_final: 0.8287 (tpt) REVERT: l 135 LEU cc_start: 0.7105 (OUTLIER) cc_final: 0.6795 (mp) REVERT: l 138 LYS cc_start: 0.8047 (OUTLIER) cc_final: 0.7516 (tptt) REVERT: o 103 LYS cc_start: 0.8938 (tttt) cc_final: 0.8456 (mtpp) REVERT: o 135 LEU cc_start: 0.6232 (OUTLIER) cc_final: 0.5983 (mp) REVERT: o 138 LYS cc_start: 0.7960 (OUTLIER) cc_final: 0.7079 (tptt) REVERT: r 71 ASP cc_start: 0.8493 (t70) cc_final: 0.8085 (t0) REVERT: r 138 LYS cc_start: 0.8198 (OUTLIER) cc_final: 0.7589 (tptt) REVERT: a0 57 ASN cc_start: 0.8269 (t0) cc_final: 0.7868 (t0) REVERT: a0 82 GLU cc_start: 0.8288 (tp30) cc_final: 0.8042 (tp30) REVERT: a0 115 ILE cc_start: 0.8836 (mt) cc_final: 0.8577 (mt) REVERT: a0 127 GLN cc_start: 0.7817 (tp40) cc_final: 0.7615 (tp-100) REVERT: a0 135 TYR cc_start: 0.8631 (t80) cc_final: 0.8126 (t80) REVERT: Y 37 LYS cc_start: 0.8465 (tppt) cc_final: 0.8093 (tptt) REVERT: Y 55 LEU cc_start: 0.6893 (OUTLIER) cc_final: 0.6443 (mt) REVERT: Y 57 ASN cc_start: 0.8347 (t0) cc_final: 0.8044 (t0) REVERT: Y 70 ARG cc_start: 0.8719 (mtp85) cc_final: 0.8393 (mtt-85) REVERT: Y 79 ASN cc_start: 0.8056 (p0) cc_final: 0.7717 (p0) REVERT: Y 88 THR cc_start: 0.9315 (m) cc_final: 0.9100 (m) REVERT: Y 139 TYR cc_start: 0.8670 (m-80) cc_final: 0.8188 (m-80) REVERT: Z 37 LYS cc_start: 0.7970 (tttp) cc_final: 0.7707 (ttpt) REVERT: Z 57 ASN cc_start: 0.8237 (t0) cc_final: 0.7862 (t0) REVERT: Z 81 GLU cc_start: 0.8146 (mp0) cc_final: 0.7679 (mp0) REVERT: Z 82 GLU cc_start: 0.8089 (tp30) cc_final: 0.7871 (tp30) REVERT: Z 135 TYR cc_start: 0.8584 (t80) cc_final: 0.8053 (t80) REVERT: 2 37 LYS cc_start: 0.8018 (tttp) cc_final: 0.7783 (ttpt) REVERT: 2 57 ASN cc_start: 0.8406 (t0) cc_final: 0.8011 (t0) REVERT: 2 82 GLU cc_start: 0.8344 (tp30) cc_final: 0.7998 (tp30) REVERT: 2 127 GLN cc_start: 0.7924 (tp40) cc_final: 0.7534 (tp-100) REVERT: 2 131 ASP cc_start: 0.7505 (m-30) cc_final: 0.7070 (m-30) REVERT: 2 135 TYR cc_start: 0.8597 (t80) cc_final: 0.7876 (t80) REVERT: 4 52 PHE cc_start: 0.8517 (OUTLIER) cc_final: 0.8250 (m-80) REVERT: 4 57 ASN cc_start: 0.8550 (t0) cc_final: 0.8211 (t0) REVERT: 4 139 TYR cc_start: 0.8623 (m-80) cc_final: 0.8169 (m-80) REVERT: 6 37 LYS cc_start: 0.8731 (mmtm) cc_final: 0.8122 (tptt) REVERT: 6 57 ASN cc_start: 0.8458 (t0) cc_final: 0.8257 (t0) REVERT: 6 82 GLU cc_start: 0.8325 (tp30) cc_final: 0.7962 (tp30) REVERT: 6 127 GLN cc_start: 0.7818 (tp40) cc_final: 0.7590 (tp-100) REVERT: 6 135 TYR cc_start: 0.8636 (t80) cc_final: 0.8150 (t80) REVERT: 8 52 PHE cc_start: 0.8488 (OUTLIER) cc_final: 0.8178 (m-80) REVERT: 8 55 LEU cc_start: 0.6948 (OUTLIER) cc_final: 0.6495 (mt) REVERT: 8 57 ASN cc_start: 0.8365 (t0) cc_final: 0.8062 (t0) REVERT: 8 79 ASN cc_start: 0.8086 (p0) cc_final: 0.7665 (p0) REVERT: 8 88 THR cc_start: 0.9306 (m) cc_final: 0.9085 (m) REVERT: 8 139 TYR cc_start: 0.8682 (m-80) cc_final: 0.8210 (m-80) REVERT: b0 37 LYS cc_start: 0.8657 (tptt) cc_final: 0.7486 (tptt) REVERT: b0 57 ASN cc_start: 0.7864 (t0) cc_final: 0.7470 (t0) REVERT: b0 74 GLU cc_start: 0.7918 (tt0) cc_final: 0.7514 (tm-30) REVERT: b0 79 ASN cc_start: 0.8291 (p0) cc_final: 0.7863 (p0) REVERT: b0 83 MET cc_start: 0.8011 (tpp) cc_final: 0.7727 (tpp) REVERT: b0 86 LYS cc_start: 0.8706 (ttpt) cc_final: 0.8431 (ttpt) REVERT: b0 88 THR cc_start: 0.9052 (m) cc_final: 0.8848 (m) REVERT: b0 130 LYS cc_start: 0.9132 (mttt) cc_final: 0.8913 (mtpt) REVERT: y 35 ILE cc_start: 0.8331 (OUTLIER) cc_final: 0.7812 (tt) REVERT: y 57 ASN cc_start: 0.7870 (t0) cc_final: 0.7484 (t0) REVERT: y 69 LYS cc_start: 0.8938 (OUTLIER) cc_final: 0.8428 (mttm) REVERT: y 79 ASN cc_start: 0.8242 (p0) cc_final: 0.7855 (p0) REVERT: y 145 ILE cc_start: 0.8541 (pt) cc_final: 0.8018 (mm) REVERT: z 35 ILE cc_start: 0.8498 (OUTLIER) cc_final: 0.7964 (tt) REVERT: z 57 ASN cc_start: 0.8160 (t0) cc_final: 0.7810 (t0) REVERT: z 79 ASN cc_start: 0.8199 (p0) cc_final: 0.7850 (p0) REVERT: z 83 MET cc_start: 0.7894 (tpp) cc_final: 0.7383 (tpp) REVERT: z 85 GLU cc_start: 0.7463 (mt-10) cc_final: 0.7075 (mp0) REVERT: z 86 LYS cc_start: 0.8647 (ttpt) cc_final: 0.8325 (ttpt) REVERT: 3 57 ASN cc_start: 0.8086 (t0) cc_final: 0.7751 (t0) REVERT: 3 79 ASN cc_start: 0.8201 (p0) cc_final: 0.7733 (p0) REVERT: 3 85 GLU cc_start: 0.7639 (mt-10) cc_final: 0.7195 (mp0) REVERT: 3 86 LYS cc_start: 0.8583 (ttpt) cc_final: 0.8343 (ttpt) REVERT: 3 88 THR cc_start: 0.9103 (m) cc_final: 0.8887 (m) REVERT: 5 79 ASN cc_start: 0.8359 (p0) cc_final: 0.7573 (p0) REVERT: 5 85 GLU cc_start: 0.8026 (mt-10) cc_final: 0.7797 (mt-10) REVERT: 5 88 THR cc_start: 0.9030 (m) cc_final: 0.8634 (p) REVERT: 5 144 ASN cc_start: 0.8370 (m-40) cc_final: 0.7892 (m-40) REVERT: 7 35 ILE cc_start: 0.8540 (OUTLIER) cc_final: 0.8009 (tt) REVERT: 7 57 ASN cc_start: 0.8081 (t0) cc_final: 0.7713 (t0) REVERT: 7 79 ASN cc_start: 0.8259 (p0) cc_final: 0.7869 (p0) REVERT: 7 83 MET cc_start: 0.7891 (tpp) cc_final: 0.7285 (tpp) REVERT: 7 85 GLU cc_start: 0.7584 (mt-10) cc_final: 0.7140 (mp0) REVERT: 7 86 LYS cc_start: 0.8696 (ttpt) cc_final: 0.8336 (ttpt) REVERT: 7 88 THR cc_start: 0.9050 (m) cc_final: 0.8831 (m) REVERT: 9 41 GLN cc_start: 0.8167 (mm-40) cc_final: 0.7697 (mm-40) REVERT: 9 57 ASN cc_start: 0.7869 (t0) cc_final: 0.7524 (t0) REVERT: 9 79 ASN cc_start: 0.8218 (p0) cc_final: 0.7665 (p0) REVERT: 9 88 THR cc_start: 0.9177 (m) cc_final: 0.8640 (p) REVERT: 9 123 ASN cc_start: 0.8797 (t0) cc_final: 0.8559 (t0) REVERT: 9 144 ASN cc_start: 0.8326 (m-40) cc_final: 0.7868 (m-40) outliers start: 481 outliers final: 257 residues processed: 2670 average time/residue: 0.8901 time to fit residues: 3966.0422 Evaluate side-chains 2454 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 310 poor density : 2144 time to evaluate : 8.355 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 223 TYR Chi-restraints excluded: chain C residue 238 LEU Chi-restraints excluded: chain C residue 340 ILE Chi-restraints excluded: chain C residue 341 ASP Chi-restraints excluded: chain C residue 343 ASP Chi-restraints excluded: chain C residue 350 LEU Chi-restraints excluded: chain B residue 230 ASP Chi-restraints excluded: chain B residue 250 LEU Chi-restraints excluded: chain B residue 294 GLU Chi-restraints excluded: chain B residue 359 LEU Chi-restraints excluded: chain A residue 194 THR Chi-restraints excluded: chain A residue 238 LEU Chi-restraints excluded: chain A residue 274 ASP Chi-restraints excluded: chain A residue 302 THR Chi-restraints excluded: chain A residue 304 SER Chi-restraints excluded: chain A residue 340 ILE Chi-restraints excluded: chain A residue 367 LEU Chi-restraints excluded: chain a residue 46 THR Chi-restraints excluded: chain a residue 73 MET Chi-restraints excluded: chain a residue 83 ARG Chi-restraints excluded: chain a residue 116 GLN Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain a residue 197 VAL Chi-restraints excluded: chain 0 residue 52 PHE Chi-restraints excluded: chain 0 residue 55 LEU Chi-restraints excluded: chain 0 residue 133 ASN Chi-restraints excluded: chain 1 residue 35 ILE Chi-restraints excluded: chain 1 residue 52 PHE Chi-restraints excluded: chain 1 residue 149 THR Chi-restraints excluded: chain d residue 54 LYS Chi-restraints excluded: chain d residue 95 LEU Chi-restraints excluded: chain d residue 119 VAL Chi-restraints excluded: chain d residue 148 SER Chi-restraints excluded: chain d residue 197 VAL Chi-restraints excluded: chain c residue 23 GLU Chi-restraints excluded: chain c residue 54 LYS Chi-restraints excluded: chain c residue 58 SER Chi-restraints excluded: chain c residue 73 MET Chi-restraints excluded: chain c residue 84 VAL Chi-restraints excluded: chain c residue 93 ASP Chi-restraints excluded: chain c residue 135 LEU Chi-restraints excluded: chain c residue 138 LYS Chi-restraints excluded: chain c residue 167 LYS Chi-restraints excluded: chain c residue 197 VAL Chi-restraints excluded: chain S residue 185 SER Chi-restraints excluded: chain S residue 194 THR Chi-restraints excluded: chain S residue 238 LEU Chi-restraints excluded: chain S residue 258 ILE Chi-restraints excluded: chain S residue 274 ASP Chi-restraints excluded: chain S residue 294 GLU Chi-restraints excluded: chain S residue 302 THR Chi-restraints excluded: chain S residue 304 SER Chi-restraints excluded: chain S residue 307 GLU Chi-restraints excluded: chain S residue 340 ILE Chi-restraints excluded: chain S residue 367 LEU Chi-restraints excluded: chain P residue 152 GLU Chi-restraints excluded: chain P residue 194 THR Chi-restraints excluded: chain P residue 223 TYR Chi-restraints excluded: chain P residue 238 LEU Chi-restraints excluded: chain P residue 247 ASP Chi-restraints excluded: chain P residue 317 ILE Chi-restraints excluded: chain P residue 340 ILE Chi-restraints excluded: chain P residue 367 LEU Chi-restraints excluded: chain P residue 368 ASP Chi-restraints excluded: chain M residue 194 THR Chi-restraints excluded: chain M residue 238 LEU Chi-restraints excluded: chain M residue 247 ASP Chi-restraints excluded: chain M residue 340 ILE Chi-restraints excluded: chain M residue 367 LEU Chi-restraints excluded: chain J residue 152 GLU Chi-restraints excluded: chain J residue 194 THR Chi-restraints excluded: chain J residue 223 TYR Chi-restraints excluded: chain J residue 238 LEU Chi-restraints excluded: chain J residue 247 ASP Chi-restraints excluded: chain J residue 274 ASP Chi-restraints excluded: chain J residue 304 SER Chi-restraints excluded: chain J residue 326 ASN Chi-restraints excluded: chain J residue 340 ILE Chi-restraints excluded: chain J residue 367 LEU Chi-restraints excluded: chain J residue 368 ASP Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 238 LEU Chi-restraints excluded: chain G residue 247 ASP Chi-restraints excluded: chain G residue 274 ASP Chi-restraints excluded: chain G residue 340 ILE Chi-restraints excluded: chain G residue 359 LEU Chi-restraints excluded: chain G residue 367 LEU Chi-restraints excluded: chain G residue 368 ASP Chi-restraints excluded: chain D residue 152 GLU Chi-restraints excluded: chain D residue 194 THR Chi-restraints excluded: chain D residue 304 SER Chi-restraints excluded: chain D residue 340 ILE Chi-restraints excluded: chain D residue 367 LEU Chi-restraints excluded: chain U residue 194 THR Chi-restraints excluded: chain U residue 223 TYR Chi-restraints excluded: chain U residue 238 LEU Chi-restraints excluded: chain U residue 304 SER Chi-restraints excluded: chain U residue 340 ILE Chi-restraints excluded: chain U residue 367 LEU Chi-restraints excluded: chain U residue 368 ASP Chi-restraints excluded: chain T residue 223 TYR Chi-restraints excluded: chain T residue 238 LEU Chi-restraints excluded: chain T residue 294 GLU Chi-restraints excluded: chain T residue 359 LEU Chi-restraints excluded: chain T residue 367 LEU Chi-restraints excluded: chain Q residue 291 GLN Chi-restraints excluded: chain Q residue 294 GLU Chi-restraints excluded: chain Q residue 359 LEU Chi-restraints excluded: chain Q residue 367 LEU Chi-restraints excluded: chain N residue 176 GLU Chi-restraints excluded: chain N residue 238 LEU Chi-restraints excluded: chain N residue 294 GLU Chi-restraints excluded: chain N residue 359 LEU Chi-restraints excluded: chain K residue 223 TYR Chi-restraints excluded: chain K residue 230 ASP Chi-restraints excluded: chain K residue 350 LEU Chi-restraints excluded: chain K residue 359 LEU Chi-restraints excluded: chain K residue 367 LEU Chi-restraints excluded: chain H residue 230 ASP Chi-restraints excluded: chain H residue 238 LEU Chi-restraints excluded: chain H residue 250 LEU Chi-restraints excluded: chain H residue 294 GLU Chi-restraints excluded: chain H residue 359 LEU Chi-restraints excluded: chain H residue 367 LEU Chi-restraints excluded: chain E residue 206 ILE Chi-restraints excluded: chain E residue 250 LEU Chi-restraints excluded: chain E residue 310 THR Chi-restraints excluded: chain E residue 359 LEU Chi-restraints excluded: chain E residue 367 LEU Chi-restraints excluded: chain V residue 223 TYR Chi-restraints excluded: chain V residue 230 ASP Chi-restraints excluded: chain V residue 359 LEU Chi-restraints excluded: chain V residue 367 LEU Chi-restraints excluded: chain R residue 238 LEU Chi-restraints excluded: chain R residue 294 GLU Chi-restraints excluded: chain R residue 341 ASP Chi-restraints excluded: chain O residue 223 TYR Chi-restraints excluded: chain O residue 233 GLU Chi-restraints excluded: chain O residue 338 LEU Chi-restraints excluded: chain O residue 341 ASP Chi-restraints excluded: chain O residue 350 LEU Chi-restraints excluded: chain L residue 238 LEU Chi-restraints excluded: chain L residue 341 ASP Chi-restraints excluded: chain L residue 350 LEU Chi-restraints excluded: chain I residue 223 TYR Chi-restraints excluded: chain I residue 243 ASN Chi-restraints excluded: chain I residue 350 LEU Chi-restraints excluded: chain F residue 223 TYR Chi-restraints excluded: chain F residue 238 LEU Chi-restraints excluded: chain F residue 258 ILE Chi-restraints excluded: chain F residue 259 VAL Chi-restraints excluded: chain F residue 341 ASP Chi-restraints excluded: chain W residue 238 LEU Chi-restraints excluded: chain W residue 250 LEU Chi-restraints excluded: chain W residue 259 VAL Chi-restraints excluded: chain W residue 341 ASP Chi-restraints excluded: chain W residue 350 LEU Chi-restraints excluded: chain X residue 223 TYR Chi-restraints excluded: chain X residue 238 LEU Chi-restraints excluded: chain X residue 294 GLU Chi-restraints excluded: chain b residue 26 SER Chi-restraints excluded: chain b residue 60 GLN Chi-restraints excluded: chain b residue 73 MET Chi-restraints excluded: chain b residue 83 ARG Chi-restraints excluded: chain b residue 135 LEU Chi-restraints excluded: chain b residue 163 VAL Chi-restraints excluded: chain b residue 180 GLU Chi-restraints excluded: chain b residue 197 VAL Chi-restraints excluded: chain e residue 83 ARG Chi-restraints excluded: chain e residue 135 LEU Chi-restraints excluded: chain e residue 158 GLU Chi-restraints excluded: chain e residue 163 VAL Chi-restraints excluded: chain e residue 197 VAL Chi-restraints excluded: chain h residue 26 SER Chi-restraints excluded: chain h residue 149 VAL Chi-restraints excluded: chain h residue 163 VAL Chi-restraints excluded: chain h residue 193 VAL Chi-restraints excluded: chain h residue 197 VAL Chi-restraints excluded: chain k residue 163 VAL Chi-restraints excluded: chain n residue 83 ARG Chi-restraints excluded: chain n residue 163 VAL Chi-restraints excluded: chain q residue 46 THR Chi-restraints excluded: chain q residue 197 VAL Chi-restraints excluded: chain t residue 26 SER Chi-restraints excluded: chain t residue 149 VAL Chi-restraints excluded: chain t residue 163 VAL Chi-restraints excluded: chain t residue 197 VAL Chi-restraints excluded: chain x residue 54 LYS Chi-restraints excluded: chain x residue 94 SER Chi-restraints excluded: chain x residue 95 LEU Chi-restraints excluded: chain x residue 148 SER Chi-restraints excluded: chain x residue 197 VAL Chi-restraints excluded: chain g residue 26 SER Chi-restraints excluded: chain g residue 54 LYS Chi-restraints excluded: chain g residue 95 LEU Chi-restraints excluded: chain g residue 135 LEU Chi-restraints excluded: chain g residue 148 SER Chi-restraints excluded: chain g residue 190 GLU Chi-restraints excluded: chain j residue 54 LYS Chi-restraints excluded: chain j residue 95 LEU Chi-restraints excluded: chain j residue 119 VAL Chi-restraints excluded: chain j residue 120 SER Chi-restraints excluded: chain j residue 135 LEU Chi-restraints excluded: chain j residue 148 SER Chi-restraints excluded: chain j residue 197 VAL Chi-restraints excluded: chain m residue 54 LYS Chi-restraints excluded: chain m residue 61 VAL Chi-restraints excluded: chain m residue 139 ASN Chi-restraints excluded: chain m residue 148 SER Chi-restraints excluded: chain p residue 54 LYS Chi-restraints excluded: chain p residue 119 VAL Chi-restraints excluded: chain p residue 139 ASN Chi-restraints excluded: chain p residue 148 SER Chi-restraints excluded: chain p residue 193 VAL Chi-restraints excluded: chain p residue 197 VAL Chi-restraints excluded: chain s residue 26 SER Chi-restraints excluded: chain s residue 54 LYS Chi-restraints excluded: chain s residue 135 LEU Chi-restraints excluded: chain s residue 139 ASN Chi-restraints excluded: chain s residue 143 LYS Chi-restraints excluded: chain s residue 148 SER Chi-restraints excluded: chain s residue 173 THR Chi-restraints excluded: chain w residue 54 LYS Chi-restraints excluded: chain w residue 95 LEU Chi-restraints excluded: chain w residue 135 LEU Chi-restraints excluded: chain w residue 148 SER Chi-restraints excluded: chain v residue 26 SER Chi-restraints excluded: chain v residue 54 LYS Chi-restraints excluded: chain v residue 84 VAL Chi-restraints excluded: chain v residue 93 ASP Chi-restraints excluded: chain v residue 135 LEU Chi-restraints excluded: chain v residue 138 LYS Chi-restraints excluded: chain v residue 163 VAL Chi-restraints excluded: chain u residue 26 SER Chi-restraints excluded: chain u residue 54 LYS Chi-restraints excluded: chain u residue 84 VAL Chi-restraints excluded: chain u residue 93 ASP Chi-restraints excluded: chain u residue 135 LEU Chi-restraints excluded: chain u residue 138 LYS Chi-restraints excluded: chain u residue 193 VAL Chi-restraints excluded: chain u residue 197 VAL Chi-restraints excluded: chain f residue 24 LEU Chi-restraints excluded: chain f residue 54 LYS Chi-restraints excluded: chain f residue 84 VAL Chi-restraints excluded: chain f residue 93 ASP Chi-restraints excluded: chain f residue 135 LEU Chi-restraints excluded: chain f residue 138 LYS Chi-restraints excluded: chain f residue 172 ASN Chi-restraints excluded: chain f residue 190 GLU Chi-restraints excluded: chain i residue 26 SER Chi-restraints excluded: chain i residue 54 LYS Chi-restraints excluded: chain i residue 58 SER Chi-restraints excluded: chain i residue 93 ASP Chi-restraints excluded: chain i residue 135 LEU Chi-restraints excluded: chain i residue 138 LYS Chi-restraints excluded: chain i residue 197 VAL Chi-restraints excluded: chain l residue 24 LEU Chi-restraints excluded: chain l residue 54 LYS Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 135 LEU Chi-restraints excluded: chain l residue 138 LYS Chi-restraints excluded: chain l residue 148 SER Chi-restraints excluded: chain l residue 163 VAL Chi-restraints excluded: chain o residue 26 SER Chi-restraints excluded: chain o residue 54 LYS Chi-restraints excluded: chain o residue 93 ASP Chi-restraints excluded: chain o residue 135 LEU Chi-restraints excluded: chain o residue 138 LYS Chi-restraints excluded: chain o residue 197 VAL Chi-restraints excluded: chain r residue 24 LEU Chi-restraints excluded: chain r residue 54 LYS Chi-restraints excluded: chain r residue 84 VAL Chi-restraints excluded: chain r residue 93 ASP Chi-restraints excluded: chain r residue 138 LYS Chi-restraints excluded: chain r residue 163 VAL Chi-restraints excluded: chain r residue 197 VAL Chi-restraints excluded: chain a0 residue 52 PHE Chi-restraints excluded: chain a0 residue 88 THR Chi-restraints excluded: chain Y residue 52 PHE Chi-restraints excluded: chain Y residue 55 LEU Chi-restraints excluded: chain Y residue 133 ASN Chi-restraints excluded: chain Z residue 52 PHE Chi-restraints excluded: chain Z residue 147 ASP Chi-restraints excluded: chain 2 residue 52 PHE Chi-restraints excluded: chain 2 residue 88 THR Chi-restraints excluded: chain 4 residue 52 PHE Chi-restraints excluded: chain 4 residue 88 THR Chi-restraints excluded: chain 4 residue 133 ASN Chi-restraints excluded: chain 4 residue 147 ASP Chi-restraints excluded: chain 6 residue 52 PHE Chi-restraints excluded: chain 6 residue 88 THR Chi-restraints excluded: chain 8 residue 52 PHE Chi-restraints excluded: chain 8 residue 55 LEU Chi-restraints excluded: chain 8 residue 133 ASN Chi-restraints excluded: chain b0 residue 52 PHE Chi-restraints excluded: chain b0 residue 149 THR Chi-restraints excluded: chain y residue 35 ILE Chi-restraints excluded: chain y residue 52 PHE Chi-restraints excluded: chain y residue 69 LYS Chi-restraints excluded: chain z residue 35 ILE Chi-restraints excluded: chain z residue 149 THR Chi-restraints excluded: chain 3 residue 52 PHE Chi-restraints excluded: chain 3 residue 149 THR Chi-restraints excluded: chain 5 residue 35 ILE Chi-restraints excluded: chain 5 residue 52 PHE Chi-restraints excluded: chain 5 residue 71 ILE Chi-restraints excluded: chain 7 residue 35 ILE Chi-restraints excluded: chain 7 residue 149 THR Chi-restraints excluded: chain 9 residue 35 ILE Chi-restraints excluded: chain 9 residue 52 PHE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1144 random chunks: chunk 1028 optimal weight: 2.9990 chunk 782 optimal weight: 2.9990 chunk 540 optimal weight: 6.9990 chunk 115 optimal weight: 1.9990 chunk 496 optimal weight: 0.0470 chunk 698 optimal weight: 0.9990 chunk 1044 optimal weight: 0.0470 chunk 1105 optimal weight: 0.8980 chunk 545 optimal weight: 0.8980 chunk 989 optimal weight: 0.6980 chunk 298 optimal weight: 2.9990 overall best weight: 0.5176 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 275 HIS C 291 GLN ** C 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 171 ASN a 116 GLN a 196 ASN ** d 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 88 GLN c 116 GLN ** S 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 243 ASN ** E 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 351 ASN O 171 ASN ** L 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 171 ASN I 243 ASN F 351 ASN ** W 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 171 ASN X 210 GLN b 88 GLN ** b 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 196 ASN 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 165 ASN t 196 ASN x 88 GLN j 116 GLN m 196 ASN p 116 GLN ** s 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 196 ASN ** 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 116 GLN r 88 GLN r 112 GLN ** r 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 127 GLN Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8296 moved from start: 0.2909 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.074 96240 Z= 0.178 Angle : 0.503 8.863 129992 Z= 0.270 Chirality : 0.044 0.176 14800 Planarity : 0.003 0.047 16616 Dihedral : 5.679 59.979 13055 Min Nonbonded Distance : 2.065 Molprobity Statistics. All-atom Clashscore : 8.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.15 % Favored : 93.85 % Rotamer: Outliers : 4.52 % Allowed : 14.93 % Favored : 80.55 % 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: 0.13 (0.08), residues: 11576 helix: 1.74 (0.08), residues: 4608 sheet: 0.65 (0.10), residues: 2816 loop : -2.34 (0.09), residues: 4152 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 364 HIS 0.002 0.000 HIS f 43 PHE 0.017 0.001 PHE G 344 TYR 0.024 0.001 TYR P 328 ARG 0.006 0.000 ARG B 197 *********************** 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 2772 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 483 poor density : 2289 time to evaluate : 8.550 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: C 208 ARG cc_start: 0.8171 (mtp180) cc_final: 0.7766 (ttm-80) REVERT: C 215 GLN cc_start: 0.8782 (tt0) cc_final: 0.8365 (tt0) REVERT: C 223 TYR cc_start: 0.8768 (OUTLIER) cc_final: 0.7586 (t80) REVERT: C 238 LEU cc_start: 0.8836 (OUTLIER) cc_final: 0.8592 (pp) REVERT: C 322 SER cc_start: 0.9124 (t) cc_final: 0.8466 (m) REVERT: C 343 ASP cc_start: 0.8168 (OUTLIER) cc_final: 0.7774 (m-30) REVERT: C 345 LYS cc_start: 0.8383 (mmtp) cc_final: 0.8018 (mmtm) REVERT: B 238 LEU cc_start: 0.8823 (OUTLIER) cc_final: 0.8475 (pp) REVERT: B 322 SER cc_start: 0.9067 (t) cc_final: 0.8414 (m) REVERT: B 358 MET cc_start: 0.7719 (tpp) cc_final: 0.7424 (mmm) REVERT: A 238 LEU cc_start: 0.8779 (OUTLIER) cc_final: 0.8504 (pp) REVERT: A 278 ARG cc_start: 0.8683 (mtm-85) cc_final: 0.8418 (mtm-85) REVERT: A 280 ASP cc_start: 0.8233 (m-30) cc_final: 0.7992 (m-30) REVERT: A 334 GLU cc_start: 0.7644 (tp30) cc_final: 0.7378 (tp30) REVERT: A 353 LYS cc_start: 0.8385 (mtpm) cc_final: 0.8131 (mtmm) REVERT: A 354 ASP cc_start: 0.7611 (t0) cc_final: 0.7305 (t0) REVERT: a 83 ARG cc_start: 0.6511 (OUTLIER) cc_final: 0.6159 (mmt90) REVERT: a 178 LYS cc_start: 0.8778 (mttt) cc_final: 0.8426 (mttp) REVERT: 0 37 LYS cc_start: 0.8596 (tppt) cc_final: 0.8033 (mmtm) REVERT: 0 52 PHE cc_start: 0.8565 (OUTLIER) cc_final: 0.8272 (m-80) REVERT: 0 55 LEU cc_start: 0.7066 (OUTLIER) cc_final: 0.6651 (mt) REVERT: 0 57 ASN cc_start: 0.8447 (t0) cc_final: 0.8148 (t0) REVERT: 0 88 THR cc_start: 0.9329 (m) cc_final: 0.9102 (m) REVERT: 0 139 TYR cc_start: 0.8741 (m-80) cc_final: 0.8265 (m-80) REVERT: 1 41 GLN cc_start: 0.8094 (mm-40) cc_final: 0.7673 (mm-40) REVERT: 1 79 ASN cc_start: 0.8321 (p0) cc_final: 0.7539 (p0) REVERT: 1 85 GLU cc_start: 0.8041 (mt-10) cc_final: 0.7811 (mt-10) REVERT: 1 88 THR cc_start: 0.9091 (m) cc_final: 0.8606 (p) REVERT: 1 144 ASN cc_start: 0.8317 (m-40) cc_final: 0.7835 (m-40) REVERT: d 113 ARG cc_start: 0.8956 (mtp85) cc_final: 0.8272 (ttt90) REVERT: d 116 GLN cc_start: 0.7905 (pt0) cc_final: 0.7503 (pp30) REVERT: c 75 MET cc_start: 0.8267 (ttm) cc_final: 0.7994 (ttm) REVERT: c 135 LEU cc_start: 0.6935 (OUTLIER) cc_final: 0.6599 (mp) REVERT: c 138 LYS cc_start: 0.8299 (OUTLIER) cc_final: 0.7514 (tptt) REVERT: S 238 LEU cc_start: 0.8870 (OUTLIER) cc_final: 0.8597 (pp) REVERT: S 287 LYS cc_start: 0.9074 (OUTLIER) cc_final: 0.8869 (ttmt) REVERT: S 315 GLU cc_start: 0.7571 (tm-30) cc_final: 0.7332 (tp30) REVERT: S 322 SER cc_start: 0.9317 (t) cc_final: 0.8540 (m) REVERT: S 353 LYS cc_start: 0.8375 (mtpm) cc_final: 0.8112 (mmtm) REVERT: S 354 ASP cc_start: 0.7599 (t0) cc_final: 0.7292 (t0) REVERT: P 210 GLN cc_start: 0.8348 (tt0) cc_final: 0.7794 (tt0) REVERT: P 238 LEU cc_start: 0.8679 (OUTLIER) cc_final: 0.8471 (pp) REVERT: P 353 LYS cc_start: 0.8321 (mtpm) cc_final: 0.7969 (mmtm) REVERT: P 354 ASP cc_start: 0.7793 (t0) cc_final: 0.7549 (m-30) REVERT: M 238 LEU cc_start: 0.8747 (OUTLIER) cc_final: 0.8477 (pp) REVERT: M 353 LYS cc_start: 0.8458 (mtpm) cc_final: 0.8085 (mmtm) REVERT: M 354 ASP cc_start: 0.7652 (t0) cc_final: 0.7288 (t0) REVERT: J 238 LEU cc_start: 0.8830 (OUTLIER) cc_final: 0.8620 (pp) REVERT: J 353 LYS cc_start: 0.8137 (mtpm) cc_final: 0.7762 (mmtm) REVERT: G 208 ARG cc_start: 0.7998 (mtp85) cc_final: 0.7774 (mtp85) REVERT: G 210 GLN cc_start: 0.8485 (tt0) cc_final: 0.8154 (tt0) REVERT: G 238 LEU cc_start: 0.8721 (OUTLIER) cc_final: 0.8462 (pp) REVERT: G 345 LYS cc_start: 0.7813 (mmmt) cc_final: 0.7465 (mptt) REVERT: G 360 ASN cc_start: 0.7499 (t0) cc_final: 0.7077 (t0) REVERT: D 223 TYR cc_start: 0.9022 (OUTLIER) cc_final: 0.6248 (t80) REVERT: D 354 ASP cc_start: 0.7936 (t0) cc_final: 0.7578 (m-30) REVERT: D 360 ASN cc_start: 0.7807 (t0) cc_final: 0.7476 (t0) REVERT: U 152 GLU cc_start: 0.7713 (OUTLIER) cc_final: 0.7147 (pm20) REVERT: U 238 LEU cc_start: 0.8757 (OUTLIER) cc_final: 0.8512 (pp) REVERT: U 278 ARG cc_start: 0.8640 (mtm-85) cc_final: 0.8392 (mtt90) REVERT: U 302 THR cc_start: 0.9107 (t) cc_final: 0.8762 (p) REVERT: U 331 GLN cc_start: 0.8233 (OUTLIER) cc_final: 0.7957 (mp10) REVERT: T 223 TYR cc_start: 0.8950 (OUTLIER) cc_final: 0.8630 (m-80) REVERT: T 238 LEU cc_start: 0.8789 (OUTLIER) cc_final: 0.8442 (pp) REVERT: T 251 ASP cc_start: 0.8167 (t70) cc_final: 0.7859 (t0) REVERT: T 260 GLU cc_start: 0.7733 (tp30) cc_final: 0.7448 (tp30) REVERT: T 322 SER cc_start: 0.9171 (t) cc_final: 0.8215 (m) REVERT: T 358 MET cc_start: 0.7790 (tpp) cc_final: 0.7557 (mmm) REVERT: T 362 LYS cc_start: 0.8556 (mttp) cc_final: 0.8066 (mmtt) REVERT: Q 197 ARG cc_start: 0.8241 (ptt90) cc_final: 0.7788 (ptt-90) REVERT: Q 223 TYR cc_start: 0.9012 (OUTLIER) cc_final: 0.7180 (t80) REVERT: Q 251 ASP cc_start: 0.8204 (t70) cc_final: 0.7915 (t0) REVERT: Q 268 LYS cc_start: 0.8507 (mttt) cc_final: 0.8199 (mmmt) REVERT: Q 322 SER cc_start: 0.9362 (t) cc_final: 0.8737 (m) REVERT: Q 323 GLU cc_start: 0.7354 (mt-10) cc_final: 0.7143 (mt-10) REVERT: Q 334 GLU cc_start: 0.7820 (tp30) cc_final: 0.7540 (tp30) REVERT: Q 358 MET cc_start: 0.7567 (tpp) cc_final: 0.7083 (mmm) REVERT: N 238 LEU cc_start: 0.8736 (OUTLIER) cc_final: 0.8403 (pp) REVERT: N 251 ASP cc_start: 0.8031 (t70) cc_final: 0.7739 (t0) REVERT: N 297 GLU cc_start: 0.7767 (mt-10) cc_final: 0.7528 (mt-10) REVERT: N 322 SER cc_start: 0.9114 (t) cc_final: 0.8404 (m) REVERT: K 197 ARG cc_start: 0.8274 (ptt90) cc_final: 0.7884 (ptt-90) REVERT: K 210 GLN cc_start: 0.8188 (tt0) cc_final: 0.7978 (tt0) REVERT: K 223 TYR cc_start: 0.9064 (OUTLIER) cc_final: 0.7017 (t80) REVERT: K 251 ASP cc_start: 0.8358 (t70) cc_final: 0.8034 (t0) REVERT: K 278 ARG cc_start: 0.8489 (mtm-85) cc_final: 0.8177 (mtm-85) REVERT: K 322 SER cc_start: 0.9398 (t) cc_final: 0.8764 (m) REVERT: K 340 ILE cc_start: 0.9056 (mt) cc_final: 0.8790 (pt) REVERT: K 358 MET cc_start: 0.7724 (tpp) cc_final: 0.7324 (mmm) REVERT: H 238 LEU cc_start: 0.8801 (OUTLIER) cc_final: 0.8416 (pp) REVERT: H 297 GLU cc_start: 0.7795 (mt-10) cc_final: 0.7530 (mt-10) REVERT: H 322 SER cc_start: 0.9009 (t) cc_final: 0.8429 (m) REVERT: H 358 MET cc_start: 0.7500 (tpp) cc_final: 0.7159 (mmm) REVERT: E 220 ILE cc_start: 0.8109 (OUTLIER) cc_final: 0.7854 (pt) REVERT: E 233 GLU cc_start: 0.7180 (tt0) cc_final: 0.6934 (tt0) REVERT: E 251 ASP cc_start: 0.8394 (t70) cc_final: 0.8075 (t0) REVERT: E 260 GLU cc_start: 0.7775 (tp30) cc_final: 0.7513 (tp30) REVERT: E 322 SER cc_start: 0.9360 (t) cc_final: 0.8744 (m) REVERT: E 331 GLN cc_start: 0.7712 (mp10) cc_final: 0.7281 (mp10) REVERT: V 223 TYR cc_start: 0.9020 (OUTLIER) cc_final: 0.7201 (t80) REVERT: V 251 ASP cc_start: 0.8401 (t70) cc_final: 0.8143 (t0) REVERT: V 268 LYS cc_start: 0.8666 (mttt) cc_final: 0.8319 (mmmt) REVERT: V 322 SER cc_start: 0.9401 (t) cc_final: 0.8762 (m) REVERT: R 208 ARG cc_start: 0.8060 (mtp180) cc_final: 0.7840 (mtp-110) REVERT: R 238 LEU cc_start: 0.8673 (OUTLIER) cc_final: 0.8377 (pp) REVERT: R 322 SER cc_start: 0.8932 (t) cc_final: 0.8239 (m) REVERT: O 208 ARG cc_start: 0.8087 (mtp180) cc_final: 0.7657 (ttm-80) REVERT: O 215 GLN cc_start: 0.8821 (tt0) cc_final: 0.8436 (tt0) REVERT: O 268 LYS cc_start: 0.8742 (mttt) cc_final: 0.8534 (mmmm) REVERT: O 282 LYS cc_start: 0.8987 (mttt) cc_final: 0.8771 (mtmt) REVERT: O 306 ARG cc_start: 0.7979 (mmm-85) cc_final: 0.7568 (mmt-90) REVERT: O 322 SER cc_start: 0.9087 (t) cc_final: 0.8498 (m) REVERT: O 343 ASP cc_start: 0.8262 (OUTLIER) cc_final: 0.7856 (m-30) REVERT: O 345 LYS cc_start: 0.8127 (mmtp) cc_final: 0.7855 (mmtm) REVERT: L 161 ARG cc_start: 0.8251 (ttp-170) cc_final: 0.7968 (ttp-170) REVERT: L 215 GLN cc_start: 0.8728 (tt0) cc_final: 0.8431 (tt0) REVERT: L 238 LEU cc_start: 0.8654 (OUTLIER) cc_final: 0.8362 (pp) REVERT: L 322 SER cc_start: 0.8992 (t) cc_final: 0.8352 (m) REVERT: L 334 GLU cc_start: 0.7783 (tp30) cc_final: 0.7432 (tp30) REVERT: L 345 LYS cc_start: 0.8341 (mmtp) cc_final: 0.8092 (mmtm) REVERT: I 208 ARG cc_start: 0.8297 (mtp180) cc_final: 0.7947 (ttm170) REVERT: I 211 GLN cc_start: 0.8418 (tt0) cc_final: 0.8097 (tt0) REVERT: I 233 GLU cc_start: 0.7653 (tt0) cc_final: 0.7418 (tt0) REVERT: I 237 PHE cc_start: 0.9282 (m-80) cc_final: 0.9006 (m-80) REVERT: I 282 LYS cc_start: 0.8951 (mttt) cc_final: 0.8718 (mttp) REVERT: I 322 SER cc_start: 0.9062 (t) cc_final: 0.8472 (m) REVERT: I 345 LYS cc_start: 0.8317 (mmtp) cc_final: 0.7978 (mmtm) REVERT: F 215 GLN cc_start: 0.8806 (tt0) cc_final: 0.8463 (tt0) REVERT: F 238 LEU cc_start: 0.8757 (OUTLIER) cc_final: 0.8472 (pp) REVERT: F 241 GLU cc_start: 0.7905 (mp0) cc_final: 0.7576 (mp0) REVERT: F 307 GLU cc_start: 0.7714 (mt-10) cc_final: 0.7419 (mp0) REVERT: F 315 GLU cc_start: 0.7570 (tm-30) cc_final: 0.7312 (tm-30) REVERT: F 322 SER cc_start: 0.8913 (t) cc_final: 0.8072 (m) REVERT: F 345 LYS cc_start: 0.8325 (mmtp) cc_final: 0.8070 (mmtm) REVERT: F 358 MET cc_start: 0.8287 (tpt) cc_final: 0.8037 (tpp) REVERT: W 208 ARG cc_start: 0.8106 (mtp180) cc_final: 0.7893 (mtp-110) REVERT: W 215 GLN cc_start: 0.8815 (tt0) cc_final: 0.8476 (tt0) REVERT: W 238 LEU cc_start: 0.8611 (OUTLIER) cc_final: 0.8334 (pp) REVERT: W 322 SER cc_start: 0.8908 (t) cc_final: 0.8173 (m) REVERT: W 334 GLU cc_start: 0.7589 (tp30) cc_final: 0.7277 (tp30) REVERT: W 345 LYS cc_start: 0.8436 (mmtp) cc_final: 0.8128 (mmtm) REVERT: X 208 ARG cc_start: 0.7940 (mtp180) cc_final: 0.7656 (ttm-80) REVERT: X 238 LEU cc_start: 0.8877 (OUTLIER) cc_final: 0.8607 (pp) REVERT: X 268 LYS cc_start: 0.8667 (mttt) cc_final: 0.8416 (mmmm) REVERT: X 322 SER cc_start: 0.9045 (t) cc_final: 0.8452 (m) REVERT: X 345 LYS cc_start: 0.8454 (mmtp) cc_final: 0.8105 (mmtm) REVERT: b 30 GLN cc_start: 0.8495 (mm-40) cc_final: 0.7991 (mm-40) REVERT: b 60 GLN cc_start: 0.8415 (OUTLIER) cc_final: 0.8045 (mt0) REVERT: b 73 MET cc_start: 0.8377 (OUTLIER) cc_final: 0.8121 (ttm) REVERT: b 83 ARG cc_start: 0.6921 (OUTLIER) cc_final: 0.6438 (mmt90) REVERT: e 60 GLN cc_start: 0.8544 (mt0) cc_final: 0.8269 (mt0) REVERT: e 117 SER cc_start: 0.9413 (t) cc_final: 0.9148 (m) REVERT: e 178 LYS cc_start: 0.8822 (mttt) cc_final: 0.8442 (mttp) REVERT: h 60 GLN cc_start: 0.8553 (mt0) cc_final: 0.8220 (mt0) REVERT: h 178 LYS cc_start: 0.8612 (mttt) cc_final: 0.8331 (mttm) REVERT: k 60 GLN cc_start: 0.8588 (mt0) cc_final: 0.8347 (mt0) REVERT: k 105 ARG cc_start: 0.9056 (mtm-85) cc_final: 0.8850 (ttp80) REVERT: k 117 SER cc_start: 0.9353 (t) cc_final: 0.9066 (m) REVERT: k 178 LYS cc_start: 0.8807 (mttt) cc_final: 0.8444 (mttp) REVERT: n 30 GLN cc_start: 0.8687 (mm-40) cc_final: 0.8224 (mm-40) REVERT: n 83 ARG cc_start: 0.6855 (OUTLIER) cc_final: 0.6135 (mmt90) REVERT: n 178 LYS cc_start: 0.8615 (mttt) cc_final: 0.8359 (mttm) REVERT: q 60 GLN cc_start: 0.8624 (mt0) cc_final: 0.8319 (mt0) REVERT: q 158 GLU cc_start: 0.7329 (pm20) cc_final: 0.6898 (pm20) REVERT: q 178 LYS cc_start: 0.8783 (mttt) cc_final: 0.8480 (mttp) REVERT: t 30 GLN cc_start: 0.8697 (mm-40) cc_final: 0.8183 (mm-40) REVERT: t 178 LYS cc_start: 0.8605 (mttt) cc_final: 0.8312 (mttm) REVERT: x 95 LEU cc_start: 0.8692 (OUTLIER) cc_final: 0.8154 (pt) REVERT: x 108 SER cc_start: 0.9032 (t) cc_final: 0.8648 (p) REVERT: g 25 ILE cc_start: 0.8961 (tt) cc_final: 0.8706 (tt) REVERT: g 88 GLN cc_start: 0.8450 (mm-40) cc_final: 0.8089 (mm-40) REVERT: g 105 ARG cc_start: 0.8980 (ttp-170) cc_final: 0.8581 (ttp-170) REVERT: g 115 GLU cc_start: 0.8065 (tt0) cc_final: 0.7784 (tt0) REVERT: g 135 LEU cc_start: 0.6893 (OUTLIER) cc_final: 0.6619 (mp) REVERT: g 168 ARG cc_start: 0.8504 (tpt90) cc_final: 0.8276 (mtp85) REVERT: g 176 ASP cc_start: 0.8322 (p0) cc_final: 0.7939 (p0) REVERT: g 178 LYS cc_start: 0.8634 (mttt) cc_final: 0.8367 (mtmm) REVERT: j 95 LEU cc_start: 0.8839 (OUTLIER) cc_final: 0.8377 (pt) REVERT: j 108 SER cc_start: 0.9226 (t) cc_final: 0.8911 (p) REVERT: j 115 GLU cc_start: 0.8079 (tt0) cc_final: 0.7821 (tt0) REVERT: m 115 GLU cc_start: 0.8060 (tt0) cc_final: 0.7768 (tt0) REVERT: m 178 LYS cc_start: 0.8643 (mttt) cc_final: 0.8360 (mtmm) REVERT: p 108 SER cc_start: 0.9144 (t) cc_final: 0.8630 (p) REVERT: s 108 SER cc_start: 0.9092 (t) cc_final: 0.8812 (p) REVERT: s 115 GLU cc_start: 0.8183 (tt0) cc_final: 0.7971 (tt0) REVERT: s 178 LYS cc_start: 0.8627 (mttt) cc_final: 0.8345 (mtmm) REVERT: w 115 GLU cc_start: 0.8241 (tt0) cc_final: 0.7906 (tt0) REVERT: w 135 LEU cc_start: 0.6993 (OUTLIER) cc_final: 0.6789 (mp) REVERT: w 178 LYS cc_start: 0.8657 (mttt) cc_final: 0.8370 (mtmm) REVERT: v 138 LYS cc_start: 0.8522 (OUTLIER) cc_final: 0.7864 (tptt) REVERT: v 145 MET cc_start: 0.8619 (mmm) cc_final: 0.8255 (mmm) REVERT: u 30 GLN cc_start: 0.8529 (mm-40) cc_final: 0.7855 (mm-40) REVERT: u 75 MET cc_start: 0.7341 (mtp) cc_final: 0.7117 (mtm) REVERT: u 135 LEU cc_start: 0.6726 (OUTLIER) cc_final: 0.6394 (mp) REVERT: u 138 LYS cc_start: 0.8229 (OUTLIER) cc_final: 0.7423 (tptt) REVERT: f 135 LEU cc_start: 0.6724 (OUTLIER) cc_final: 0.6384 (mp) REVERT: f 138 LYS cc_start: 0.8243 (OUTLIER) cc_final: 0.7632 (tptt) REVERT: i 30 GLN cc_start: 0.8641 (mm-40) cc_final: 0.7986 (mm-40) REVERT: i 135 LEU cc_start: 0.6733 (OUTLIER) cc_final: 0.6418 (mp) REVERT: i 138 LYS cc_start: 0.8327 (OUTLIER) cc_final: 0.7536 (tptt) REVERT: i 145 MET cc_start: 0.8660 (tpt) cc_final: 0.8281 (tpt) REVERT: l 103 LYS cc_start: 0.8917 (mttm) cc_final: 0.8694 (mtpt) REVERT: l 135 LEU cc_start: 0.6934 (OUTLIER) cc_final: 0.6556 (mp) REVERT: l 138 LYS cc_start: 0.8045 (OUTLIER) cc_final: 0.7541 (tptt) REVERT: o 21 ARG cc_start: 0.6750 (ptm160) cc_final: 0.6193 (mtm180) REVERT: o 103 LYS cc_start: 0.8934 (tttt) cc_final: 0.8321 (mtpp) REVERT: o 135 LEU cc_start: 0.6229 (OUTLIER) cc_final: 0.5966 (mp) REVERT: o 138 LYS cc_start: 0.7951 (OUTLIER) cc_final: 0.7076 (tptt) REVERT: r 71 ASP cc_start: 0.8522 (t70) cc_final: 0.8115 (t0) REVERT: r 138 LYS cc_start: 0.8174 (OUTLIER) cc_final: 0.7664 (tptt) REVERT: r 189 LYS cc_start: 0.8805 (ttpt) cc_final: 0.8589 (ttpp) REVERT: a0 37 LYS cc_start: 0.8436 (mmtm) cc_final: 0.8026 (tptt) REVERT: a0 82 GLU cc_start: 0.8380 (tp30) cc_final: 0.8032 (tp30) REVERT: a0 135 TYR cc_start: 0.8624 (t80) cc_final: 0.8037 (t80) REVERT: Y 55 LEU cc_start: 0.6959 (OUTLIER) cc_final: 0.6540 (mt) REVERT: Y 57 ASN cc_start: 0.8341 (t0) cc_final: 0.8056 (t0) REVERT: Y 88 THR cc_start: 0.9327 (m) cc_final: 0.9081 (m) REVERT: Y 139 TYR cc_start: 0.8753 (m-80) cc_final: 0.8233 (m-80) REVERT: Z 37 LYS cc_start: 0.7812 (tttp) cc_final: 0.7578 (ttpt) REVERT: Z 115 ILE cc_start: 0.8851 (mt) cc_final: 0.8550 (mt) REVERT: Z 135 TYR cc_start: 0.8591 (t80) cc_final: 0.7957 (t80) REVERT: 2 82 GLU cc_start: 0.8369 (tp30) cc_final: 0.8032 (tp30) REVERT: 2 127 GLN cc_start: 0.7921 (tp40) cc_final: 0.7514 (tp-100) REVERT: 2 131 ASP cc_start: 0.7505 (m-30) cc_final: 0.7051 (m-30) REVERT: 2 135 TYR cc_start: 0.8594 (t80) cc_final: 0.7874 (t80) REVERT: 4 52 PHE cc_start: 0.8525 (OUTLIER) cc_final: 0.8307 (m-80) REVERT: 4 57 ASN cc_start: 0.8488 (t0) cc_final: 0.8219 (t0) REVERT: 4 111 ILE cc_start: 0.8692 (mm) cc_final: 0.8416 (tt) REVERT: 4 139 TYR cc_start: 0.8730 (m-80) cc_final: 0.8252 (m-80) REVERT: 6 74 GLU cc_start: 0.7667 (OUTLIER) cc_final: 0.6809 (tm-30) REVERT: 6 82 GLU cc_start: 0.8332 (tp30) cc_final: 0.7969 (tp30) REVERT: 6 135 TYR cc_start: 0.8620 (t80) cc_final: 0.7867 (t80) REVERT: 8 52 PHE cc_start: 0.8518 (OUTLIER) cc_final: 0.8249 (m-80) REVERT: 8 55 LEU cc_start: 0.7006 (OUTLIER) cc_final: 0.6581 (mt) REVERT: 8 57 ASN cc_start: 0.8331 (t0) cc_final: 0.8031 (t0) REVERT: 8 88 THR cc_start: 0.9319 (m) cc_final: 0.9081 (m) REVERT: 8 139 TYR cc_start: 0.8766 (m-80) cc_final: 0.8252 (m-80) REVERT: b0 37 LYS cc_start: 0.8675 (tptt) cc_final: 0.7546 (tptt) REVERT: b0 55 LEU cc_start: 0.7310 (OUTLIER) cc_final: 0.7090 (tp) REVERT: b0 57 ASN cc_start: 0.7933 (t0) cc_final: 0.7489 (t0) REVERT: b0 74 GLU cc_start: 0.7901 (tt0) cc_final: 0.7559 (tm-30) REVERT: b0 79 ASN cc_start: 0.8326 (p0) cc_final: 0.7859 (p0) REVERT: b0 83 MET cc_start: 0.7990 (tpp) cc_final: 0.7729 (tpp) REVERT: b0 85 GLU cc_start: 0.7651 (mt-10) cc_final: 0.7158 (mp0) REVERT: b0 86 LYS cc_start: 0.8697 (ttpt) cc_final: 0.8411 (ttpt) REVERT: b0 88 THR cc_start: 0.9048 (m) cc_final: 0.8827 (m) REVERT: y 57 ASN cc_start: 0.7908 (t0) cc_final: 0.7565 (t0) REVERT: y 69 LYS cc_start: 0.8924 (OUTLIER) cc_final: 0.8355 (mttm) REVERT: y 79 ASN cc_start: 0.8262 (p0) cc_final: 0.7700 (p0) REVERT: z 35 ILE cc_start: 0.8509 (OUTLIER) cc_final: 0.7946 (tt) REVERT: z 37 LYS cc_start: 0.8655 (tppt) cc_final: 0.8261 (tptt) REVERT: z 57 ASN cc_start: 0.8134 (t0) cc_final: 0.7749 (t0) REVERT: z 79 ASN cc_start: 0.8231 (p0) cc_final: 0.7916 (p0) REVERT: z 83 MET cc_start: 0.7893 (tpp) cc_final: 0.7286 (tpp) REVERT: z 85 GLU cc_start: 0.7439 (mt-10) cc_final: 0.7028 (mp0) REVERT: z 86 LYS cc_start: 0.8643 (ttpt) cc_final: 0.8295 (ttpt) REVERT: 3 57 ASN cc_start: 0.8070 (t0) cc_final: 0.7681 (t0) REVERT: 3 79 ASN cc_start: 0.8195 (p0) cc_final: 0.7726 (p0) REVERT: 3 83 MET cc_start: 0.7986 (tpp) cc_final: 0.7733 (tpp) REVERT: 3 85 GLU cc_start: 0.7613 (mt-10) cc_final: 0.7164 (mp0) REVERT: 3 86 LYS cc_start: 0.8599 (ttpt) cc_final: 0.8389 (ttpt) REVERT: 3 88 THR cc_start: 0.9082 (m) cc_final: 0.8852 (m) REVERT: 5 79 ASN cc_start: 0.8369 (p0) cc_final: 0.7603 (p0) REVERT: 5 88 THR cc_start: 0.9085 (m) cc_final: 0.8609 (p) REVERT: 5 144 ASN cc_start: 0.8376 (m-40) cc_final: 0.7885 (m-40) REVERT: 5 146 SER cc_start: 0.9088 (p) cc_final: 0.8829 (p) REVERT: 7 35 ILE cc_start: 0.8537 (OUTLIER) cc_final: 0.7966 (tt) REVERT: 7 37 LYS cc_start: 0.8669 (tppt) cc_final: 0.8353 (tptt) REVERT: 7 57 ASN cc_start: 0.8099 (t0) cc_final: 0.7701 (t0) REVERT: 7 79 ASN cc_start: 0.8261 (p0) cc_final: 0.7921 (p0) REVERT: 7 83 MET cc_start: 0.7893 (tpp) cc_final: 0.7284 (tpp) REVERT: 7 85 GLU cc_start: 0.7527 (mt-10) cc_final: 0.7102 (mp0) REVERT: 7 86 LYS cc_start: 0.8680 (ttpt) cc_final: 0.8333 (ttpt) REVERT: 7 88 THR cc_start: 0.9032 (m) cc_final: 0.8791 (m) REVERT: 9 41 GLN cc_start: 0.8148 (mm-40) cc_final: 0.7707 (mm-40) REVERT: 9 57 ASN cc_start: 0.7850 (t0) cc_final: 0.7513 (t0) REVERT: 9 69 LYS cc_start: 0.8960 (OUTLIER) cc_final: 0.8350 (mttm) REVERT: 9 79 ASN cc_start: 0.8346 (p0) cc_final: 0.7575 (p0) REVERT: 9 130 LYS cc_start: 0.9278 (mttt) cc_final: 0.9071 (mtmt) REVERT: 9 144 ASN cc_start: 0.8335 (m-40) cc_final: 0.7876 (m-40) REVERT: 9 146 SER cc_start: 0.9032 (p) cc_final: 0.8791 (p) outliers start: 483 outliers final: 298 residues processed: 2623 average time/residue: 0.9070 time to fit residues: 3981.0205 Evaluate side-chains 2483 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 362 poor density : 2121 time to evaluate : 8.321 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 170 CYS Chi-restraints excluded: chain C residue 223 TYR Chi-restraints excluded: chain C residue 238 LEU Chi-restraints excluded: chain C residue 340 ILE Chi-restraints excluded: chain C residue 341 ASP Chi-restraints excluded: chain C residue 343 ASP Chi-restraints excluded: chain C residue 350 LEU Chi-restraints excluded: chain B residue 230 ASP Chi-restraints excluded: chain B residue 238 LEU Chi-restraints excluded: chain B residue 250 LEU Chi-restraints excluded: chain B residue 294 GLU Chi-restraints excluded: chain B residue 359 LEU Chi-restraints excluded: chain A residue 194 THR Chi-restraints excluded: chain A residue 238 LEU Chi-restraints excluded: chain A residue 247 ASP Chi-restraints excluded: chain A residue 274 ASP Chi-restraints excluded: chain A residue 302 THR Chi-restraints excluded: chain A residue 304 SER Chi-restraints excluded: chain A residue 340 ILE Chi-restraints excluded: chain A residue 341 ASP Chi-restraints excluded: chain A residue 367 LEU Chi-restraints excluded: chain a residue 46 THR Chi-restraints excluded: chain a residue 83 ARG Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain a residue 197 VAL Chi-restraints excluded: chain 0 residue 35 ILE Chi-restraints excluded: chain 0 residue 52 PHE Chi-restraints excluded: chain 0 residue 55 LEU Chi-restraints excluded: chain 0 residue 133 ASN Chi-restraints excluded: chain 1 residue 35 ILE Chi-restraints excluded: chain 1 residue 52 PHE Chi-restraints excluded: chain 1 residue 71 ILE Chi-restraints excluded: chain 1 residue 149 THR Chi-restraints excluded: chain d residue 54 LYS Chi-restraints excluded: chain d residue 95 LEU Chi-restraints excluded: chain d residue 119 VAL Chi-restraints excluded: chain d residue 139 ASN Chi-restraints excluded: chain d residue 148 SER Chi-restraints excluded: chain d residue 197 VAL Chi-restraints excluded: chain c residue 54 LYS Chi-restraints excluded: chain c residue 73 MET Chi-restraints excluded: chain c residue 84 VAL Chi-restraints excluded: chain c residue 93 ASP Chi-restraints excluded: chain c residue 135 LEU Chi-restraints excluded: chain c residue 138 LYS Chi-restraints excluded: chain c residue 167 LYS Chi-restraints excluded: chain c residue 197 VAL Chi-restraints excluded: chain S residue 167 THR Chi-restraints excluded: chain S residue 177 THR Chi-restraints excluded: chain S residue 185 SER Chi-restraints excluded: chain S residue 194 THR Chi-restraints excluded: chain S residue 238 LEU Chi-restraints excluded: chain S residue 274 ASP Chi-restraints excluded: chain S residue 287 LYS Chi-restraints excluded: chain S residue 294 GLU Chi-restraints excluded: chain S residue 302 THR Chi-restraints excluded: chain S residue 304 SER Chi-restraints excluded: chain S residue 307 GLU Chi-restraints excluded: chain S residue 340 ILE Chi-restraints excluded: chain S residue 341 ASP Chi-restraints excluded: chain S residue 367 LEU Chi-restraints excluded: chain P residue 194 THR Chi-restraints excluded: chain P residue 223 TYR Chi-restraints excluded: chain P residue 238 LEU Chi-restraints excluded: chain P residue 247 ASP Chi-restraints excluded: chain P residue 317 ILE Chi-restraints excluded: chain P residue 340 ILE Chi-restraints excluded: chain P residue 367 LEU Chi-restraints excluded: chain P residue 368 ASP Chi-restraints excluded: chain M residue 194 THR Chi-restraints excluded: chain M residue 238 LEU Chi-restraints excluded: chain M residue 259 VAL Chi-restraints excluded: chain M residue 302 THR Chi-restraints excluded: chain M residue 340 ILE Chi-restraints excluded: chain M residue 341 ASP Chi-restraints excluded: chain M residue 367 LEU Chi-restraints excluded: chain J residue 152 GLU Chi-restraints excluded: chain J residue 194 THR Chi-restraints excluded: chain J residue 223 TYR Chi-restraints excluded: chain J residue 238 LEU Chi-restraints excluded: chain J residue 274 ASP Chi-restraints excluded: chain J residue 304 SER Chi-restraints excluded: chain J residue 317 ILE Chi-restraints excluded: chain J residue 340 ILE Chi-restraints excluded: chain J residue 341 ASP Chi-restraints excluded: chain J residue 367 LEU Chi-restraints excluded: chain J residue 368 ASP Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 238 LEU Chi-restraints excluded: chain G residue 247 ASP Chi-restraints excluded: chain G residue 259 VAL Chi-restraints excluded: chain G residue 340 ILE Chi-restraints excluded: chain G residue 341 ASP Chi-restraints excluded: chain G residue 359 LEU Chi-restraints excluded: chain G residue 367 LEU Chi-restraints excluded: chain G residue 368 ASP Chi-restraints excluded: chain D residue 152 GLU Chi-restraints excluded: chain D residue 194 THR Chi-restraints excluded: chain D residue 223 TYR Chi-restraints excluded: chain D residue 243 ASN Chi-restraints excluded: chain D residue 304 SER Chi-restraints excluded: chain D residue 340 ILE Chi-restraints excluded: chain D residue 341 ASP Chi-restraints excluded: chain D residue 367 LEU Chi-restraints excluded: chain U residue 152 GLU Chi-restraints excluded: chain U residue 194 THR Chi-restraints excluded: chain U residue 223 TYR Chi-restraints excluded: chain U residue 238 LEU Chi-restraints excluded: chain U residue 304 SER Chi-restraints excluded: chain U residue 331 GLN Chi-restraints excluded: chain U residue 340 ILE Chi-restraints excluded: chain U residue 367 LEU Chi-restraints excluded: chain U residue 368 ASP Chi-restraints excluded: chain T residue 223 TYR Chi-restraints excluded: chain T residue 238 LEU Chi-restraints excluded: chain T residue 294 GLU Chi-restraints excluded: chain T residue 309 LEU Chi-restraints excluded: chain T residue 359 LEU Chi-restraints excluded: chain T residue 367 LEU Chi-restraints excluded: chain Q residue 223 TYR Chi-restraints excluded: chain Q residue 228 VAL Chi-restraints excluded: chain Q residue 250 LEU Chi-restraints excluded: chain Q residue 291 GLN Chi-restraints excluded: chain Q residue 294 GLU Chi-restraints excluded: chain Q residue 359 LEU Chi-restraints excluded: chain Q residue 367 LEU Chi-restraints excluded: chain N residue 176 GLU Chi-restraints excluded: chain N residue 238 LEU Chi-restraints excluded: chain N residue 294 GLU Chi-restraints excluded: chain N residue 359 LEU Chi-restraints excluded: chain N residue 367 LEU Chi-restraints excluded: chain K residue 223 TYR Chi-restraints excluded: chain K residue 230 ASP Chi-restraints excluded: chain K residue 350 LEU Chi-restraints excluded: chain K residue 359 LEU Chi-restraints excluded: chain K residue 367 LEU Chi-restraints excluded: chain H residue 230 ASP Chi-restraints excluded: chain H residue 238 LEU Chi-restraints excluded: chain H residue 247 ASP Chi-restraints excluded: chain H residue 294 GLU Chi-restraints excluded: chain H residue 359 LEU Chi-restraints excluded: chain H residue 367 LEU Chi-restraints excluded: chain E residue 206 ILE Chi-restraints excluded: chain E residue 220 ILE Chi-restraints excluded: chain E residue 223 TYR Chi-restraints excluded: chain E residue 230 ASP Chi-restraints excluded: chain E residue 250 LEU Chi-restraints excluded: chain E residue 310 THR Chi-restraints excluded: chain E residue 359 LEU Chi-restraints excluded: chain E residue 367 LEU Chi-restraints excluded: chain V residue 223 TYR Chi-restraints excluded: chain V residue 230 ASP Chi-restraints excluded: chain V residue 291 GLN Chi-restraints excluded: chain V residue 359 LEU Chi-restraints excluded: chain V residue 367 LEU Chi-restraints excluded: chain R residue 238 LEU Chi-restraints excluded: chain R residue 294 GLU Chi-restraints excluded: chain R residue 341 ASP Chi-restraints excluded: chain R residue 350 LEU Chi-restraints excluded: chain O residue 223 TYR Chi-restraints excluded: chain O residue 338 LEU Chi-restraints excluded: chain O residue 341 ASP Chi-restraints excluded: chain O residue 343 ASP Chi-restraints excluded: chain O residue 350 LEU Chi-restraints excluded: chain L residue 238 LEU Chi-restraints excluded: chain L residue 341 ASP Chi-restraints excluded: chain L residue 350 LEU Chi-restraints excluded: chain I residue 223 TYR Chi-restraints excluded: chain I residue 341 ASP Chi-restraints excluded: chain I residue 350 LEU Chi-restraints excluded: chain F residue 223 TYR Chi-restraints excluded: chain F residue 238 LEU Chi-restraints excluded: chain F residue 259 VAL Chi-restraints excluded: chain F residue 341 ASP Chi-restraints excluded: chain F residue 350 LEU Chi-restraints excluded: chain W residue 238 LEU Chi-restraints excluded: chain W residue 259 VAL Chi-restraints excluded: chain W residue 341 ASP Chi-restraints excluded: chain X residue 223 TYR Chi-restraints excluded: chain X residue 238 LEU Chi-restraints excluded: chain X residue 294 GLU Chi-restraints excluded: chain b residue 26 SER Chi-restraints excluded: chain b residue 60 GLN Chi-restraints excluded: chain b residue 73 MET Chi-restraints excluded: chain b residue 75 MET Chi-restraints excluded: chain b residue 83 ARG Chi-restraints excluded: chain b residue 135 LEU Chi-restraints excluded: chain b residue 163 VAL Chi-restraints excluded: chain b residue 180 GLU Chi-restraints excluded: chain b residue 197 VAL Chi-restraints excluded: chain e residue 158 GLU Chi-restraints excluded: chain e residue 163 VAL Chi-restraints excluded: chain e residue 197 VAL Chi-restraints excluded: chain h residue 26 SER Chi-restraints excluded: chain h residue 135 LEU Chi-restraints excluded: chain h residue 138 LYS Chi-restraints excluded: chain h residue 149 VAL Chi-restraints excluded: chain h residue 163 VAL Chi-restraints excluded: chain h residue 193 VAL Chi-restraints excluded: chain h residue 197 VAL Chi-restraints excluded: chain k residue 163 VAL Chi-restraints excluded: chain k residue 197 VAL Chi-restraints excluded: chain n residue 26 SER Chi-restraints excluded: chain n residue 83 ARG Chi-restraints excluded: chain n residue 103 LYS Chi-restraints excluded: chain n residue 135 LEU Chi-restraints excluded: chain n residue 163 VAL Chi-restraints excluded: chain n residue 197 VAL Chi-restraints excluded: chain q residue 46 THR Chi-restraints excluded: chain q residue 163 VAL Chi-restraints excluded: chain q residue 197 VAL Chi-restraints excluded: chain t residue 26 SER Chi-restraints excluded: chain t residue 135 LEU Chi-restraints excluded: chain t residue 149 VAL Chi-restraints excluded: chain t residue 163 VAL Chi-restraints excluded: chain t residue 180 GLU Chi-restraints excluded: chain t residue 197 VAL Chi-restraints excluded: chain x residue 54 LYS Chi-restraints excluded: chain x residue 94 SER Chi-restraints excluded: chain x residue 95 LEU Chi-restraints excluded: chain x residue 119 VAL Chi-restraints excluded: chain x residue 120 SER Chi-restraints excluded: chain x residue 135 LEU Chi-restraints excluded: chain x residue 148 SER Chi-restraints excluded: chain x residue 197 VAL Chi-restraints excluded: chain g residue 26 SER Chi-restraints excluded: chain g residue 54 LYS Chi-restraints excluded: chain g residue 95 LEU Chi-restraints excluded: chain g residue 114 LEU Chi-restraints excluded: chain g residue 119 VAL Chi-restraints excluded: chain g residue 135 LEU Chi-restraints excluded: chain g residue 148 SER Chi-restraints excluded: chain g residue 190 GLU Chi-restraints excluded: chain j residue 26 SER Chi-restraints excluded: chain j residue 54 LYS Chi-restraints excluded: chain j residue 95 LEU Chi-restraints excluded: chain j residue 119 VAL Chi-restraints excluded: chain j residue 120 SER Chi-restraints excluded: chain j residue 135 LEU Chi-restraints excluded: chain j residue 139 ASN Chi-restraints excluded: chain j residue 148 SER Chi-restraints excluded: chain j residue 185 ILE Chi-restraints excluded: chain j residue 197 VAL Chi-restraints excluded: chain m residue 54 LYS Chi-restraints excluded: chain m residue 61 VAL Chi-restraints excluded: chain m residue 119 VAL Chi-restraints excluded: chain m residue 139 ASN Chi-restraints excluded: chain m residue 148 SER Chi-restraints excluded: chain p residue 54 LYS Chi-restraints excluded: chain p residue 119 VAL Chi-restraints excluded: chain p residue 139 ASN Chi-restraints excluded: chain p residue 148 SER Chi-restraints excluded: chain p residue 197 VAL Chi-restraints excluded: chain s residue 26 SER Chi-restraints excluded: chain s residue 54 LYS Chi-restraints excluded: chain s residue 61 VAL Chi-restraints excluded: chain s residue 135 LEU Chi-restraints excluded: chain s residue 139 ASN Chi-restraints excluded: chain s residue 143 LYS Chi-restraints excluded: chain s residue 148 SER Chi-restraints excluded: chain s residue 173 THR Chi-restraints excluded: chain w residue 54 LYS Chi-restraints excluded: chain w residue 95 LEU Chi-restraints excluded: chain w residue 135 LEU Chi-restraints excluded: chain w residue 148 SER Chi-restraints excluded: chain v residue 54 LYS Chi-restraints excluded: chain v residue 84 VAL Chi-restraints excluded: chain v residue 93 ASP Chi-restraints excluded: chain v residue 135 LEU Chi-restraints excluded: chain v residue 138 LYS Chi-restraints excluded: chain v residue 163 VAL Chi-restraints excluded: chain u residue 54 LYS Chi-restraints excluded: chain u residue 58 SER Chi-restraints excluded: chain u residue 84 VAL Chi-restraints excluded: chain u residue 93 ASP Chi-restraints excluded: chain u residue 135 LEU Chi-restraints excluded: chain u residue 138 LYS Chi-restraints excluded: chain u residue 193 VAL Chi-restraints excluded: chain u residue 197 VAL Chi-restraints excluded: chain f residue 54 LYS Chi-restraints excluded: chain f residue 84 VAL Chi-restraints excluded: chain f residue 93 ASP Chi-restraints excluded: chain f residue 135 LEU Chi-restraints excluded: chain f residue 138 LYS Chi-restraints excluded: chain f residue 163 VAL Chi-restraints excluded: chain f residue 172 ASN Chi-restraints excluded: chain f residue 190 GLU Chi-restraints excluded: chain i residue 26 SER Chi-restraints excluded: chain i residue 54 LYS Chi-restraints excluded: chain i residue 58 SER Chi-restraints excluded: chain i residue 84 VAL Chi-restraints excluded: chain i residue 93 ASP Chi-restraints excluded: chain i residue 135 LEU Chi-restraints excluded: chain i residue 138 LYS Chi-restraints excluded: chain i residue 197 VAL Chi-restraints excluded: chain l residue 54 LYS Chi-restraints excluded: chain l residue 93 ASP Chi-restraints excluded: chain l residue 98 SER Chi-restraints excluded: chain l residue 135 LEU Chi-restraints excluded: chain l residue 138 LYS Chi-restraints excluded: chain l residue 148 SER Chi-restraints excluded: chain l residue 163 VAL Chi-restraints excluded: chain o residue 54 LYS Chi-restraints excluded: chain o residue 93 ASP Chi-restraints excluded: chain o residue 98 SER Chi-restraints excluded: chain o residue 135 LEU Chi-restraints excluded: chain o residue 138 LYS Chi-restraints excluded: chain o residue 197 VAL Chi-restraints excluded: chain r residue 24 LEU Chi-restraints excluded: chain r residue 54 LYS Chi-restraints excluded: chain r residue 84 VAL Chi-restraints excluded: chain r residue 93 ASP Chi-restraints excluded: chain r residue 138 LYS Chi-restraints excluded: chain r residue 163 VAL Chi-restraints excluded: chain r residue 172 ASN Chi-restraints excluded: chain a0 residue 52 PHE Chi-restraints excluded: chain a0 residue 88 THR Chi-restraints excluded: chain a0 residue 147 ASP Chi-restraints excluded: chain Y residue 52 PHE Chi-restraints excluded: chain Y residue 55 LEU Chi-restraints excluded: chain Y residue 133 ASN Chi-restraints excluded: chain Z residue 52 PHE Chi-restraints excluded: chain Z residue 88 THR Chi-restraints excluded: chain Z residue 147 ASP Chi-restraints excluded: chain 2 residue 52 PHE Chi-restraints excluded: chain 2 residue 88 THR Chi-restraints excluded: chain 2 residue 147 ASP Chi-restraints excluded: chain 4 residue 52 PHE Chi-restraints excluded: chain 4 residue 88 THR Chi-restraints excluded: chain 4 residue 133 ASN Chi-restraints excluded: chain 4 residue 147 ASP Chi-restraints excluded: chain 6 residue 52 PHE Chi-restraints excluded: chain 6 residue 74 GLU Chi-restraints excluded: chain 6 residue 88 THR Chi-restraints excluded: chain 6 residue 147 ASP Chi-restraints excluded: chain 8 residue 52 PHE Chi-restraints excluded: chain 8 residue 55 LEU Chi-restraints excluded: chain 8 residue 133 ASN Chi-restraints excluded: chain b0 residue 52 PHE Chi-restraints excluded: chain b0 residue 55 LEU Chi-restraints excluded: chain b0 residue 149 THR Chi-restraints excluded: chain b0 residue 170 ASP Chi-restraints excluded: chain y residue 35 ILE Chi-restraints excluded: chain y residue 52 PHE Chi-restraints excluded: chain y residue 69 LYS Chi-restraints excluded: chain y residue 149 THR Chi-restraints excluded: chain z residue 35 ILE Chi-restraints excluded: chain z residue 52 PHE Chi-restraints excluded: chain z residue 149 THR Chi-restraints excluded: chain 3 residue 52 PHE Chi-restraints excluded: chain 3 residue 149 THR Chi-restraints excluded: chain 5 residue 35 ILE Chi-restraints excluded: chain 5 residue 52 PHE Chi-restraints excluded: chain 5 residue 71 ILE Chi-restraints excluded: chain 5 residue 149 THR Chi-restraints excluded: chain 7 residue 35 ILE Chi-restraints excluded: chain 7 residue 52 PHE Chi-restraints excluded: chain 7 residue 149 THR Chi-restraints excluded: chain 9 residue 35 ILE Chi-restraints excluded: chain 9 residue 52 PHE Chi-restraints excluded: chain 9 residue 69 LYS Chi-restraints excluded: chain 9 residue 149 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1144 random chunks: chunk 920 optimal weight: 0.8980 chunk 627 optimal weight: 6.9990 chunk 16 optimal weight: 1.9990 chunk 823 optimal weight: 1.9990 chunk 456 optimal weight: 1.9990 chunk 943 optimal weight: 1.9990 chunk 764 optimal weight: 0.3980 chunk 1 optimal weight: 0.4980 chunk 564 optimal weight: 2.9990 chunk 992 optimal weight: 3.9990 chunk 279 optimal weight: 0.9990 overall best weight: 0.9584 ------------------------------------------------------------------------------- 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** A 210 GLN a 116 GLN d 116 GLN c 60 GLN c 88 GLN ** c 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 210 GLN ** P 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 210 GLN ** U 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 171 ASN N 171 ASN E 171 ASN E 210 GLN R 351 ASN ** L 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 351 ASN ** W 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 88 GLN ** b 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 165 ASN b 196 ASN e 165 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 ** both conformations clash, **PLEASE CHECK MANUALLY** q 165 ASN t 88 GLN ** t 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 196 ASN x 88 GLN j 116 GLN m 196 ASN p 88 GLN p 116 GLN ** s 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 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 8 100 ASN 8 127 GLN Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8343 moved from start: 0.3197 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= 0.266 Angle : 0.540 7.594 129992 Z= 0.290 Chirality : 0.045 0.182 14800 Planarity : 0.003 0.048 16616 Dihedral : 5.724 59.940 13051 Min Nonbonded Distance : 2.063 Molprobity Statistics. All-atom Clashscore : 8.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.66 % Favored : 93.34 % Rotamer: Outliers : 4.95 % Allowed : 15.56 % Favored : 79.49 % 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: 0.10 (0.08), residues: 11576 helix: 1.63 (0.08), residues: 4624 sheet: 0.64 (0.10), residues: 2832 loop : -2.28 (0.09), residues: 4120 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP N 364 HIS 0.003 0.001 HIS r 43 PHE 0.013 0.001 PHE J 285 TYR 0.020 0.001 TYR P 328 ARG 0.010 0.001 ARG e 83 *********************** 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 2706 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 529 poor density : 2177 time to evaluate : 8.541 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: C 208 ARG cc_start: 0.8166 (mtp180) cc_final: 0.7737 (ttm-80) REVERT: C 215 GLN cc_start: 0.8787 (tt0) cc_final: 0.8398 (tt0) REVERT: C 238 LEU cc_start: 0.8958 (OUTLIER) cc_final: 0.8711 (pp) REVERT: C 322 SER cc_start: 0.9189 (t) cc_final: 0.8525 (m) REVERT: C 345 LYS cc_start: 0.8529 (mmtp) cc_final: 0.8153 (mmtm) REVERT: B 223 TYR cc_start: 0.9036 (OUTLIER) cc_final: 0.8758 (m-80) REVERT: B 238 LEU cc_start: 0.8821 (OUTLIER) cc_final: 0.8417 (pp) REVERT: B 322 SER cc_start: 0.9079 (t) cc_final: 0.8441 (m) REVERT: B 358 MET cc_start: 0.7859 (tpp) cc_final: 0.7251 (mmm) REVERT: A 238 LEU cc_start: 0.8859 (OUTLIER) cc_final: 0.8547 (pp) REVERT: A 278 ARG cc_start: 0.8728 (mtm-85) cc_final: 0.8377 (mtm-85) REVERT: A 280 ASP cc_start: 0.8237 (m-30) cc_final: 0.7927 (m-30) REVERT: A 287 LYS cc_start: 0.9118 (OUTLIER) cc_final: 0.8896 (ttmt) REVERT: A 354 ASP cc_start: 0.7703 (t0) cc_final: 0.7354 (t0) REVERT: a 83 ARG cc_start: 0.6703 (OUTLIER) cc_final: 0.6358 (mmt90) REVERT: a 178 LYS cc_start: 0.8802 (mttt) cc_final: 0.8473 (mttp) REVERT: 0 52 PHE cc_start: 0.8601 (OUTLIER) cc_final: 0.8374 (m-80) REVERT: 0 55 LEU cc_start: 0.7242 (OUTLIER) cc_final: 0.6834 (mt) REVERT: 0 57 ASN cc_start: 0.8437 (t0) cc_final: 0.8121 (t0) REVERT: 0 88 THR cc_start: 0.9414 (m) cc_final: 0.9192 (m) REVERT: 0 139 TYR cc_start: 0.8878 (m-80) cc_final: 0.8261 (m-10) REVERT: 1 57 ASN cc_start: 0.8021 (t0) cc_final: 0.7602 (t0) REVERT: 1 79 ASN cc_start: 0.8333 (p0) cc_final: 0.7789 (p0) REVERT: 1 144 ASN cc_start: 0.8384 (m-40) cc_final: 0.7919 (m-40) REVERT: c 135 LEU cc_start: 0.6764 (OUTLIER) cc_final: 0.6428 (mp) REVERT: c 138 LYS cc_start: 0.8433 (OUTLIER) cc_final: 0.7644 (tptt) REVERT: S 238 LEU cc_start: 0.8917 (OUTLIER) cc_final: 0.8650 (pp) REVERT: S 354 ASP cc_start: 0.7667 (t0) cc_final: 0.7312 (t0) REVERT: P 238 LEU cc_start: 0.8907 (OUTLIER) cc_final: 0.8671 (pp) REVERT: P 302 THR cc_start: 0.9224 (OUTLIER) cc_final: 0.8839 (p) REVERT: P 353 LYS cc_start: 0.8290 (mtpm) cc_final: 0.7878 (mmtm) REVERT: M 238 LEU cc_start: 0.8838 (OUTLIER) cc_final: 0.8515 (pp) REVERT: M 353 LYS cc_start: 0.8506 (mtpm) cc_final: 0.8142 (mmtm) REVERT: M 354 ASP cc_start: 0.7737 (t0) cc_final: 0.7350 (t0) REVERT: J 238 LEU cc_start: 0.8967 (OUTLIER) cc_final: 0.8734 (pp) REVERT: J 302 THR cc_start: 0.9117 (OUTLIER) cc_final: 0.8803 (p) REVERT: G 208 ARG cc_start: 0.8059 (mtp85) cc_final: 0.7815 (mtp85) REVERT: G 238 LEU cc_start: 0.8841 (OUTLIER) cc_final: 0.8543 (pp) REVERT: G 345 LYS cc_start: 0.8002 (mmmt) cc_final: 0.7797 (mmmt) REVERT: D 242 ARG cc_start: 0.8871 (ptt90) cc_final: 0.8532 (ptt-90) REVERT: D 360 ASN cc_start: 0.7937 (t0) cc_final: 0.7380 (t0) REVERT: U 238 LEU cc_start: 0.8903 (OUTLIER) cc_final: 0.8666 (pp) REVERT: U 278 ARG cc_start: 0.8690 (mtm-85) cc_final: 0.8424 (mtt90) REVERT: U 331 GLN cc_start: 0.8200 (mm-40) cc_final: 0.7952 (mp10) REVERT: U 334 GLU cc_start: 0.7533 (tp30) cc_final: 0.7311 (tm-30) REVERT: T 210 GLN cc_start: 0.8548 (OUTLIER) cc_final: 0.8278 (tt0) REVERT: T 223 TYR cc_start: 0.8943 (OUTLIER) cc_final: 0.8583 (m-80) REVERT: T 238 LEU cc_start: 0.8881 (OUTLIER) cc_final: 0.8510 (pp) REVERT: T 358 MET cc_start: 0.7844 (tpp) cc_final: 0.7581 (mmm) REVERT: T 362 LYS cc_start: 0.8624 (mttp) cc_final: 0.8014 (mmtt) REVERT: Q 174 LEU cc_start: 0.8910 (OUTLIER) cc_final: 0.8506 (tt) REVERT: Q 197 ARG cc_start: 0.8237 (ptt90) cc_final: 0.7803 (ptt90) REVERT: Q 223 TYR cc_start: 0.9008 (OUTLIER) cc_final: 0.7187 (t80) REVERT: Q 268 LYS cc_start: 0.8756 (mttt) cc_final: 0.8389 (mmmt) REVERT: Q 278 ARG cc_start: 0.8522 (mtm-85) cc_final: 0.8230 (mtm-85) REVERT: Q 322 SER cc_start: 0.9384 (t) cc_final: 0.8728 (m) REVERT: Q 334 GLU cc_start: 0.7823 (tp30) cc_final: 0.7535 (tp30) REVERT: Q 358 MET cc_start: 0.7767 (tpp) cc_final: 0.7277 (mmm) REVERT: N 220 ILE cc_start: 0.8638 (OUTLIER) cc_final: 0.8324 (pt) REVERT: N 238 LEU cc_start: 0.8841 (OUTLIER) cc_final: 0.8463 (pp) REVERT: N 251 ASP cc_start: 0.8067 (t70) cc_final: 0.7721 (t0) REVERT: N 362 LYS cc_start: 0.8662 (mttp) cc_final: 0.7986 (mmtt) REVERT: K 197 ARG cc_start: 0.8290 (ptt90) cc_final: 0.7872 (ptt90) REVERT: K 223 TYR cc_start: 0.9098 (OUTLIER) cc_final: 0.7040 (t80) REVERT: K 251 ASP cc_start: 0.8441 (t70) cc_final: 0.8127 (t0) REVERT: K 278 ARG cc_start: 0.8529 (mtm-85) cc_final: 0.8225 (mtm-85) REVERT: K 322 SER cc_start: 0.9438 (t) cc_final: 0.8759 (m) REVERT: K 340 ILE cc_start: 0.9117 (mt) cc_final: 0.8835 (pt) REVERT: K 358 MET cc_start: 0.7834 (tpp) cc_final: 0.7321 (mmm) REVERT: H 223 TYR cc_start: 0.9101 (OUTLIER) cc_final: 0.8871 (m-80) REVERT: H 238 LEU cc_start: 0.8801 (OUTLIER) cc_final: 0.8410 (pp) REVERT: H 297 GLU cc_start: 0.7797 (mt-10) cc_final: 0.7557 (mt-10) REVERT: H 322 SER cc_start: 0.9083 (t) cc_final: 0.8442 (m) REVERT: H 358 MET cc_start: 0.7670 (tpp) cc_final: 0.7071 (mmm) REVERT: E 233 GLU cc_start: 0.7032 (tt0) cc_final: 0.6785 (tt0) REVERT: E 251 ASP cc_start: 0.8414 (t70) cc_final: 0.8075 (t0) REVERT: E 260 GLU cc_start: 0.7815 (tp30) cc_final: 0.7578 (tp30) REVERT: E 322 SER cc_start: 0.9423 (t) cc_final: 0.8761 (m) REVERT: V 174 LEU cc_start: 0.8907 (OUTLIER) cc_final: 0.8515 (tt) REVERT: V 223 TYR cc_start: 0.9032 (OUTLIER) cc_final: 0.7179 (t80) REVERT: V 251 ASP cc_start: 0.8411 (t70) cc_final: 0.8161 (t0) REVERT: V 268 LYS cc_start: 0.8790 (mttt) cc_final: 0.8386 (mmmt) REVERT: V 322 SER cc_start: 0.9433 (t) cc_final: 0.8755 (m) REVERT: R 208 ARG cc_start: 0.8105 (mtp180) cc_final: 0.7876 (mtp-110) REVERT: R 238 LEU cc_start: 0.8772 (OUTLIER) cc_final: 0.8442 (pp) REVERT: R 322 SER cc_start: 0.9028 (t) cc_final: 0.8306 (m) REVERT: R 334 GLU cc_start: 0.7577 (tp30) cc_final: 0.7184 (tp30) REVERT: R 345 LYS cc_start: 0.8352 (mmtp) cc_final: 0.8079 (mmtm) REVERT: O 208 ARG cc_start: 0.8057 (mtp180) cc_final: 0.7609 (ttm-80) REVERT: O 215 GLN cc_start: 0.8840 (tt0) cc_final: 0.8457 (tt0) REVERT: O 268 LYS cc_start: 0.8784 (mttt) cc_final: 0.8576 (mmmm) REVERT: O 322 SER cc_start: 0.9147 (t) cc_final: 0.8536 (m) REVERT: O 343 ASP cc_start: 0.8044 (OUTLIER) cc_final: 0.7673 (m-30) REVERT: O 345 LYS cc_start: 0.8328 (mmtp) cc_final: 0.8021 (mmtm) REVERT: L 161 ARG cc_start: 0.8230 (ttp-170) cc_final: 0.7840 (ttp-170) REVERT: L 191 THR cc_start: 0.8907 (t) cc_final: 0.8694 (p) REVERT: L 215 GLN cc_start: 0.8755 (tt0) cc_final: 0.8469 (tt0) REVERT: L 238 LEU cc_start: 0.8768 (OUTLIER) cc_final: 0.8453 (pp) REVERT: L 322 SER cc_start: 0.9045 (t) cc_final: 0.8392 (m) REVERT: L 334 GLU cc_start: 0.7667 (tp30) cc_final: 0.7303 (tp30) REVERT: L 345 LYS cc_start: 0.8422 (mmtp) cc_final: 0.8153 (mmtm) REVERT: I 208 ARG cc_start: 0.8170 (mtp180) cc_final: 0.7926 (ttm170) REVERT: I 211 GLN cc_start: 0.8498 (tt0) cc_final: 0.8155 (tt0) REVERT: I 282 LYS cc_start: 0.9067 (mttt) cc_final: 0.8808 (mtmt) REVERT: I 322 SER cc_start: 0.9056 (t) cc_final: 0.8467 (m) REVERT: I 345 LYS cc_start: 0.8528 (mmtp) cc_final: 0.8171 (mmtm) REVERT: F 208 ARG cc_start: 0.8085 (mtp180) cc_final: 0.7863 (mtp-110) REVERT: F 215 GLN cc_start: 0.8810 (tt0) cc_final: 0.8467 (tt0) REVERT: F 238 LEU cc_start: 0.8843 (OUTLIER) cc_final: 0.8492 (pp) REVERT: F 241 GLU cc_start: 0.7971 (mp0) cc_final: 0.7585 (mp0) REVERT: F 307 GLU cc_start: 0.7788 (mt-10) cc_final: 0.7528 (mp0) REVERT: F 322 SER cc_start: 0.8987 (t) cc_final: 0.8133 (m) REVERT: F 345 LYS cc_start: 0.8430 (mmtp) cc_final: 0.8132 (mmtm) REVERT: F 358 MET cc_start: 0.8302 (tpt) cc_final: 0.8034 (tpp) REVERT: W 208 ARG cc_start: 0.8111 (mtp180) cc_final: 0.7893 (mtp-110) REVERT: W 215 GLN cc_start: 0.8818 (tt0) cc_final: 0.8458 (tt0) REVERT: W 238 LEU cc_start: 0.8759 (OUTLIER) cc_final: 0.8420 (pp) REVERT: W 322 SER cc_start: 0.9023 (t) cc_final: 0.8332 (m) REVERT: W 334 GLU cc_start: 0.7638 (tp30) cc_final: 0.7282 (tp30) REVERT: W 345 LYS cc_start: 0.8512 (mmtp) cc_final: 0.8285 (mmtm) REVERT: X 205 GLU cc_start: 0.8589 (mm-30) cc_final: 0.8170 (mm-30) REVERT: X 208 ARG cc_start: 0.8017 (mtp180) cc_final: 0.7697 (ttm-80) REVERT: X 238 LEU cc_start: 0.8933 (OUTLIER) cc_final: 0.8666 (pp) REVERT: X 322 SER cc_start: 0.9101 (t) cc_final: 0.8443 (m) REVERT: X 345 LYS cc_start: 0.8588 (mmtp) cc_final: 0.8152 (mmtm) REVERT: b 30 GLN cc_start: 0.8572 (mm-40) cc_final: 0.8076 (mm-40) REVERT: b 60 GLN cc_start: 0.8563 (OUTLIER) cc_final: 0.8246 (mt0) REVERT: b 83 ARG cc_start: 0.6910 (OUTLIER) cc_final: 0.6517 (mmt90) REVERT: b 178 LYS cc_start: 0.8680 (mttp) cc_final: 0.8372 (mttm) REVERT: e 60 GLN cc_start: 0.8636 (mt0) cc_final: 0.8269 (mt0) REVERT: e 117 SER cc_start: 0.9382 (t) cc_final: 0.9181 (m) REVERT: e 178 LYS cc_start: 0.8812 (mttt) cc_final: 0.8453 (mttp) REVERT: h 60 GLN cc_start: 0.8607 (mt0) cc_final: 0.8345 (mt0) REVERT: h 178 LYS cc_start: 0.8656 (mttt) cc_final: 0.8373 (mttm) REVERT: k 60 GLN cc_start: 0.8601 (mt0) cc_final: 0.8241 (mt0) REVERT: k 105 ARG cc_start: 0.9062 (mtm-85) cc_final: 0.8841 (ttp80) REVERT: k 117 SER cc_start: 0.9408 (t) cc_final: 0.9118 (m) REVERT: k 178 LYS cc_start: 0.8813 (mttt) cc_final: 0.8440 (mttp) REVERT: n 30 GLN cc_start: 0.8595 (mm-40) cc_final: 0.8180 (mm-40) REVERT: n 83 ARG cc_start: 0.7198 (OUTLIER) cc_final: 0.6245 (mmt90) REVERT: n 178 LYS cc_start: 0.8629 (mttt) cc_final: 0.8366 (mttm) REVERT: q 60 GLN cc_start: 0.8557 (mt0) cc_final: 0.8200 (mt0) REVERT: q 178 LYS cc_start: 0.8798 (mttt) cc_final: 0.8487 (mttp) REVERT: t 30 GLN cc_start: 0.8758 (mm-40) cc_final: 0.8203 (mm-40) REVERT: t 178 LYS cc_start: 0.8642 (mttt) cc_final: 0.8360 (mttm) REVERT: x 95 LEU cc_start: 0.8729 (OUTLIER) cc_final: 0.8217 (pt) REVERT: g 25 ILE cc_start: 0.8790 (tt) cc_final: 0.8550 (tt) REVERT: g 88 GLN cc_start: 0.8653 (mm-40) cc_final: 0.8326 (mm-40) REVERT: g 105 ARG cc_start: 0.9002 (ttp-170) cc_final: 0.8572 (ttp-170) REVERT: g 115 GLU cc_start: 0.8126 (tt0) cc_final: 0.7855 (tt0) REVERT: g 135 LEU cc_start: 0.6775 (OUTLIER) cc_final: 0.6497 (mp) REVERT: g 176 ASP cc_start: 0.8360 (p0) cc_final: 0.7993 (p0) REVERT: g 178 LYS cc_start: 0.8646 (mttt) cc_final: 0.8345 (mtmm) REVERT: j 95 LEU cc_start: 0.8857 (OUTLIER) cc_final: 0.8410 (pt) REVERT: j 115 GLU cc_start: 0.8050 (tt0) cc_final: 0.7783 (tt0) REVERT: m 115 GLU cc_start: 0.8056 (tt0) cc_final: 0.7673 (tt0) REVERT: m 178 LYS cc_start: 0.8667 (mttt) cc_final: 0.8374 (mtmm) REVERT: p 103 LYS cc_start: 0.8592 (mttm) cc_final: 0.8327 (mttt) REVERT: s 108 SER cc_start: 0.9079 (t) cc_final: 0.8768 (p) REVERT: s 178 LYS cc_start: 0.8643 (mttt) cc_final: 0.8355 (mtmm) REVERT: w 95 LEU cc_start: 0.8772 (OUTLIER) cc_final: 0.8342 (pt) REVERT: w 115 GLU cc_start: 0.8151 (tt0) cc_final: 0.7863 (tt0) REVERT: w 135 LEU cc_start: 0.6910 (OUTLIER) cc_final: 0.6557 (mp) REVERT: w 178 LYS cc_start: 0.8692 (mttt) cc_final: 0.8385 (mtmm) REVERT: v 138 LYS cc_start: 0.8578 (OUTLIER) cc_final: 0.7897 (tptt) REVERT: u 30 GLN cc_start: 0.8671 (mm-40) cc_final: 0.7899 (mm-40) REVERT: u 135 LEU cc_start: 0.6821 (OUTLIER) cc_final: 0.6478 (mp) REVERT: u 138 LYS cc_start: 0.8414 (OUTLIER) cc_final: 0.7578 (tptt) REVERT: f 135 LEU cc_start: 0.6851 (OUTLIER) cc_final: 0.6505 (mp) REVERT: f 138 LYS cc_start: 0.8249 (OUTLIER) cc_final: 0.7626 (tptt) REVERT: i 135 LEU cc_start: 0.6846 (OUTLIER) cc_final: 0.6493 (mp) REVERT: i 138 LYS cc_start: 0.8441 (OUTLIER) cc_final: 0.7645 (tptt) REVERT: i 145 MET cc_start: 0.8727 (tpt) cc_final: 0.8376 (tpt) REVERT: l 103 LYS cc_start: 0.8967 (mttm) cc_final: 0.8745 (mtpt) REVERT: l 135 LEU cc_start: 0.7108 (OUTLIER) cc_final: 0.6760 (mp) REVERT: l 138 LYS cc_start: 0.8107 (OUTLIER) cc_final: 0.7556 (tptt) REVERT: o 103 LYS cc_start: 0.9007 (tttt) cc_final: 0.8420 (mtpp) REVERT: o 135 LEU cc_start: 0.6373 (OUTLIER) cc_final: 0.5998 (mp) REVERT: o 138 LYS cc_start: 0.8111 (OUTLIER) cc_final: 0.7211 (tptt) REVERT: r 71 ASP cc_start: 0.8540 (t70) cc_final: 0.8143 (t0) REVERT: r 107 TYR cc_start: 0.8909 (m-80) cc_final: 0.8686 (m-80) REVERT: r 138 LYS cc_start: 0.8290 (OUTLIER) cc_final: 0.7733 (tptt) REVERT: a0 37 LYS cc_start: 0.8555 (mmtm) cc_final: 0.7891 (mmtt) REVERT: a0 82 GLU cc_start: 0.8389 (tp30) cc_final: 0.8027 (tp30) REVERT: a0 135 TYR cc_start: 0.8638 (t80) cc_final: 0.8010 (t80) REVERT: Y 52 PHE cc_start: 0.8596 (OUTLIER) cc_final: 0.8364 (m-80) REVERT: Y 55 LEU cc_start: 0.7209 (OUTLIER) cc_final: 0.6776 (mt) REVERT: Y 57 ASN cc_start: 0.8348 (t0) cc_final: 0.8062 (t0) REVERT: Y 88 THR cc_start: 0.9423 (m) cc_final: 0.9197 (m) REVERT: Y 100 ASN cc_start: 0.8655 (OUTLIER) cc_final: 0.8289 (p0) REVERT: Y 139 TYR cc_start: 0.8869 (m-80) cc_final: 0.8227 (m-10) REVERT: Z 37 LYS cc_start: 0.7912 (tttp) cc_final: 0.7704 (ttpt) REVERT: Z 43 ASP cc_start: 0.8464 (OUTLIER) cc_final: 0.8065 (m-30) REVERT: Z 135 TYR cc_start: 0.8645 (t80) cc_final: 0.8033 (t80) REVERT: 2 43 ASP cc_start: 0.8501 (OUTLIER) cc_final: 0.8104 (m-30) REVERT: 2 82 GLU cc_start: 0.8384 (tp30) cc_final: 0.8014 (tp30) REVERT: 2 131 ASP cc_start: 0.7621 (m-30) cc_final: 0.7382 (m-30) REVERT: 2 135 TYR cc_start: 0.8633 (t80) cc_final: 0.7881 (t80) REVERT: 4 57 ASN cc_start: 0.8569 (t0) cc_final: 0.8096 (t0) REVERT: 4 139 TYR cc_start: 0.8856 (m-80) cc_final: 0.8344 (m-80) REVERT: 4 144 ASN cc_start: 0.7382 (p0) cc_final: 0.7167 (p0) REVERT: 6 74 GLU cc_start: 0.7764 (OUTLIER) cc_final: 0.6957 (tm-30) REVERT: 6 82 GLU cc_start: 0.8376 (tp30) cc_final: 0.8013 (tp30) REVERT: 6 135 TYR cc_start: 0.8644 (t80) cc_final: 0.7863 (t80) REVERT: 8 55 LEU cc_start: 0.7236 (OUTLIER) cc_final: 0.6811 (mt) REVERT: 8 57 ASN cc_start: 0.8364 (t0) cc_final: 0.8064 (t0) REVERT: 8 88 THR cc_start: 0.9433 (m) cc_final: 0.9207 (m) REVERT: 8 100 ASN cc_start: 0.8654 (OUTLIER) cc_final: 0.8302 (p0) REVERT: 8 118 GLU cc_start: 0.7949 (mt-10) cc_final: 0.7697 (mt-10) REVERT: 8 139 TYR cc_start: 0.8878 (m-80) cc_final: 0.8241 (m-10) REVERT: b0 37 LYS cc_start: 0.8664 (tptt) cc_final: 0.7552 (tptt) REVERT: b0 57 ASN cc_start: 0.8167 (t0) cc_final: 0.7624 (t0) REVERT: b0 74 GLU cc_start: 0.7956 (tt0) cc_final: 0.7625 (tm-30) REVERT: b0 79 ASN cc_start: 0.8316 (p0) cc_final: 0.7863 (p0) REVERT: b0 83 MET cc_start: 0.7986 (tpp) cc_final: 0.7719 (tpp) REVERT: b0 86 LYS cc_start: 0.8707 (ttpt) cc_final: 0.8210 (ttpt) REVERT: b0 88 THR cc_start: 0.9038 (m) cc_final: 0.8785 (m) REVERT: y 57 ASN cc_start: 0.7957 (t0) cc_final: 0.7608 (t0) REVERT: y 69 LYS cc_start: 0.8913 (OUTLIER) cc_final: 0.8394 (mttm) REVERT: y 79 ASN cc_start: 0.8298 (p0) cc_final: 0.7287 (p0) REVERT: y 105 TYR cc_start: 0.8685 (m-80) cc_final: 0.8030 (m-80) REVERT: z 37 LYS cc_start: 0.8552 (tppt) cc_final: 0.8228 (tptt) REVERT: z 57 ASN cc_start: 0.8250 (t0) cc_final: 0.7820 (t0) REVERT: z 79 ASN cc_start: 0.8237 (p0) cc_final: 0.7901 (p0) REVERT: z 83 MET cc_start: 0.7898 (tpp) cc_final: 0.7570 (tpp) REVERT: z 85 GLU cc_start: 0.7584 (mt-10) cc_final: 0.7133 (mp0) REVERT: z 86 LYS cc_start: 0.8723 (ttpt) cc_final: 0.8409 (ttpt) REVERT: 3 37 LYS cc_start: 0.8721 (tptt) cc_final: 0.7785 (tptt) REVERT: 3 57 ASN cc_start: 0.8212 (t0) cc_final: 0.7748 (t0) REVERT: 3 79 ASN cc_start: 0.8213 (p0) cc_final: 0.7723 (p0) REVERT: 3 83 MET cc_start: 0.8027 (tpp) cc_final: 0.7800 (tpp) REVERT: 3 85 GLU cc_start: 0.7596 (mt-10) cc_final: 0.7130 (mp0) REVERT: 3 86 LYS cc_start: 0.8677 (ttpt) cc_final: 0.8361 (ttpt) REVERT: 3 88 THR cc_start: 0.9061 (m) cc_final: 0.8832 (m) REVERT: 5 57 ASN cc_start: 0.7858 (t0) cc_final: 0.7587 (t0) REVERT: 5 79 ASN cc_start: 0.8328 (p0) cc_final: 0.7785 (p0) REVERT: 5 144 ASN cc_start: 0.8459 (m-40) cc_final: 0.7995 (m-40) REVERT: 7 37 LYS cc_start: 0.8652 (tppt) cc_final: 0.8371 (tptt) REVERT: 7 57 ASN cc_start: 0.8255 (t0) cc_final: 0.7772 (t0) REVERT: 7 79 ASN cc_start: 0.8238 (p0) cc_final: 0.7909 (p0) REVERT: 7 83 MET cc_start: 0.7897 (tpp) cc_final: 0.7577 (tpp) REVERT: 7 85 GLU cc_start: 0.7665 (mt-10) cc_final: 0.7201 (mp0) REVERT: 7 86 LYS cc_start: 0.8753 (ttpt) cc_final: 0.8449 (ttpt) REVERT: 7 88 THR cc_start: 0.9041 (m) cc_final: 0.8789 (m) REVERT: 9 57 ASN cc_start: 0.7856 (t0) cc_final: 0.7543 (t0) REVERT: 9 79 ASN cc_start: 0.8310 (p0) cc_final: 0.7749 (p0) REVERT: 9 130 LYS cc_start: 0.9252 (mttt) cc_final: 0.9031 (mttt) REVERT: 9 144 ASN cc_start: 0.8431 (m-40) cc_final: 0.8012 (m-40) outliers start: 529 outliers final: 362 residues processed: 2537 average time/residue: 0.9002 time to fit residues: 3810.0173 Evaluate side-chains 2531 residues out of total 10688 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 427 poor density : 2104 time to evaluate : 8.382 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 170 CYS Chi-restraints excluded: chain C residue 223 TYR Chi-restraints excluded: chain C residue 238 LEU Chi-restraints excluded: chain C residue 340 ILE Chi-restraints excluded: chain C residue 341 ASP Chi-restraints excluded: chain C residue 350 LEU Chi-restraints excluded: chain B residue 223 TYR Chi-restraints excluded: chain B residue 230 ASP Chi-restraints excluded: chain B residue 238 LEU Chi-restraints excluded: chain B residue 294 GLU Chi-restraints excluded: chain B residue 340 ILE Chi-restraints excluded: chain B residue 359 LEU Chi-restraints excluded: chain A residue 177 THR Chi-restraints excluded: chain A residue 194 THR Chi-restraints excluded: chain A residue 238 LEU Chi-restraints excluded: chain A residue 247 ASP Chi-restraints excluded: chain A residue 274 ASP Chi-restraints excluded: chain A residue 287 LYS Chi-restraints excluded: chain A residue 302 THR Chi-restraints excluded: chain A residue 304 SER Chi-restraints excluded: chain A residue 341 ASP Chi-restraints excluded: chain A residue 367 LEU Chi-restraints excluded: chain a residue 46 THR Chi-restraints excluded: chain a residue 83 ARG Chi-restraints excluded: chain a residue 116 GLN Chi-restraints excluded: chain a residue 120 SER Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain a residue 197 VAL Chi-restraints excluded: chain 0 residue 52 PHE Chi-restraints excluded: chain 0 residue 55 LEU Chi-restraints excluded: chain 0 residue 133 ASN Chi-restraints excluded: chain 1 residue 35 ILE Chi-restraints excluded: chain 1 residue 52 PHE Chi-restraints excluded: chain 1 residue 71 ILE Chi-restraints excluded: chain 1 residue 149 THR Chi-restraints excluded: chain d residue 54 LYS Chi-restraints excluded: chain d residue 95 LEU Chi-restraints excluded: chain d residue 119 VAL Chi-restraints excluded: chain d residue 120 SER Chi-restraints excluded: chain d residue 139 ASN Chi-restraints excluded: chain d residue 148 SER Chi-restraints excluded: chain d residue 197 VAL Chi-restraints excluded: chain c residue 46 THR Chi-restraints excluded: chain c residue 54 LYS Chi-restraints excluded: chain c residue 58 SER Chi-restraints excluded: chain c residue 73 MET Chi-restraints excluded: chain c residue 84 VAL Chi-restraints excluded: chain c residue 93 ASP Chi-restraints excluded: chain c residue 135 LEU Chi-restraints excluded: chain c residue 138 LYS Chi-restraints excluded: chain c residue 173 THR Chi-restraints excluded: chain c residue 193 VAL Chi-restraints excluded: chain c residue 197 VAL Chi-restraints excluded: chain S residue 177 THR Chi-restraints excluded: chain S residue 185 SER Chi-restraints excluded: chain S residue 194 THR Chi-restraints excluded: chain S residue 238 LEU Chi-restraints excluded: chain S residue 274 ASP Chi-restraints excluded: chain S residue 294 GLU Chi-restraints excluded: chain S residue 302 THR Chi-restraints excluded: chain S residue 304 SER Chi-restraints excluded: chain S residue 307 GLU Chi-restraints excluded: chain S residue 341 ASP Chi-restraints excluded: chain S residue 359 LEU Chi-restraints excluded: chain S residue 367 LEU Chi-restraints excluded: chain P residue 152 GLU Chi-restraints excluded: chain P residue 177 THR Chi-restraints excluded: chain P residue 194 THR Chi-restraints excluded: chain P residue 223 TYR Chi-restraints excluded: chain P residue 238 LEU Chi-restraints excluded: chain P residue 302 THR Chi-restraints excluded: chain P residue 317 ILE Chi-restraints excluded: chain P residue 340 ILE Chi-restraints excluded: chain P residue 367 LEU Chi-restraints excluded: chain P residue 368 ASP Chi-restraints excluded: chain M residue 177 THR Chi-restraints excluded: chain M residue 194 THR Chi-restraints excluded: chain M residue 238 LEU Chi-restraints excluded: chain M residue 247 ASP Chi-restraints excluded: chain M residue 259 VAL Chi-restraints excluded: chain M residue 302 THR Chi-restraints excluded: chain M residue 359 LEU Chi-restraints excluded: chain M residue 367 LEU Chi-restraints excluded: chain J residue 152 GLU Chi-restraints excluded: chain J residue 177 THR Chi-restraints excluded: chain J residue 194 THR Chi-restraints excluded: chain J residue 223 TYR Chi-restraints excluded: chain J residue 238 LEU Chi-restraints excluded: chain J residue 274 ASP Chi-restraints excluded: chain J residue 302 THR Chi-restraints excluded: chain J residue 304 SER Chi-restraints excluded: chain J residue 317 ILE Chi-restraints excluded: chain J residue 340 ILE Chi-restraints excluded: chain J residue 341 ASP Chi-restraints excluded: chain J residue 367 LEU Chi-restraints excluded: chain J residue 368 ASP Chi-restraints excluded: chain G residue 170 CYS Chi-restraints excluded: chain G residue 177 THR Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 238 LEU Chi-restraints excluded: chain G residue 259 VAL Chi-restraints excluded: chain G residue 274 ASP Chi-restraints excluded: chain G residue 302 THR Chi-restraints excluded: chain G residue 340 ILE Chi-restraints excluded: chain G residue 341 ASP Chi-restraints excluded: chain G residue 357 VAL Chi-restraints excluded: chain G residue 359 LEU Chi-restraints excluded: chain G residue 367 LEU Chi-restraints excluded: chain G residue 368 ASP Chi-restraints excluded: chain D residue 152 GLU Chi-restraints excluded: chain D residue 177 THR Chi-restraints excluded: chain D residue 194 THR Chi-restraints excluded: chain D residue 230 ASP Chi-restraints excluded: chain D residue 247 ASP Chi-restraints excluded: chain D residue 304 SER Chi-restraints excluded: chain D residue 310 THR Chi-restraints excluded: chain D residue 315 GLU Chi-restraints excluded: chain D residue 340 ILE Chi-restraints excluded: chain D residue 341 ASP Chi-restraints excluded: chain D residue 359 LEU Chi-restraints excluded: chain D residue 367 LEU Chi-restraints excluded: chain D residue 368 ASP Chi-restraints excluded: chain U residue 177 THR Chi-restraints excluded: chain U residue 194 THR Chi-restraints excluded: chain U residue 223 TYR Chi-restraints excluded: chain U residue 238 LEU Chi-restraints excluded: chain U residue 304 SER Chi-restraints excluded: chain U residue 340 ILE Chi-restraints excluded: chain U residue 367 LEU Chi-restraints excluded: chain U residue 368 ASP Chi-restraints excluded: chain T residue 177 THR Chi-restraints excluded: chain T residue 200 LEU Chi-restraints excluded: chain T residue 210 GLN Chi-restraints excluded: chain T residue 223 TYR Chi-restraints excluded: chain T residue 238 LEU Chi-restraints excluded: chain T residue 290 VAL Chi-restraints excluded: chain T residue 294 GLU Chi-restraints excluded: chain T residue 309 LEU Chi-restraints excluded: chain T residue 359 LEU Chi-restraints excluded: chain T residue 367 LEU Chi-restraints excluded: chain Q residue 174 LEU Chi-restraints excluded: chain Q residue 223 TYR Chi-restraints excluded: chain Q residue 228 VAL Chi-restraints excluded: chain Q residue 250 LEU Chi-restraints excluded: chain Q residue 294 GLU Chi-restraints excluded: chain Q residue 359 LEU Chi-restraints excluded: chain N residue 176 GLU Chi-restraints excluded: chain N residue 220 ILE Chi-restraints excluded: chain N residue 238 LEU Chi-restraints excluded: chain N residue 294 GLU Chi-restraints excluded: chain N residue 359 LEU Chi-restraints excluded: chain N residue 367 LEU Chi-restraints excluded: chain K residue 174 LEU Chi-restraints excluded: chain K residue 223 TYR Chi-restraints excluded: chain K residue 230 ASP Chi-restraints excluded: chain K residue 350 LEU Chi-restraints excluded: chain K residue 359 LEU Chi-restraints excluded: chain H residue 206 ILE Chi-restraints excluded: chain H residue 223 TYR Chi-restraints excluded: chain H residue 230 ASP Chi-restraints excluded: chain H residue 238 LEU Chi-restraints excluded: chain H residue 247 ASP Chi-restraints excluded: chain H residue 250 LEU Chi-restraints excluded: chain H residue 294 GLU Chi-restraints excluded: chain H residue 359 LEU Chi-restraints excluded: chain E residue 230 ASP Chi-restraints excluded: chain E residue 250 LEU Chi-restraints excluded: chain E residue 310 THR Chi-restraints excluded: chain E residue 359 LEU Chi-restraints excluded: chain V residue 174 LEU Chi-restraints excluded: chain V residue 223 TYR Chi-restraints excluded: chain V residue 230 ASP Chi-restraints excluded: chain V residue 250 LEU Chi-restraints excluded: chain V residue 359 LEU Chi-restraints excluded: chain R residue 238 LEU Chi-restraints excluded: chain R residue 294 GLU Chi-restraints excluded: chain R residue 340 ILE Chi-restraints excluded: chain R residue 341 ASP Chi-restraints excluded: chain R residue 350 LEU Chi-restraints excluded: chain O residue 161 ARG Chi-restraints excluded: chain O residue 223 TYR Chi-restraints excluded: chain O residue 338 LEU Chi-restraints excluded: chain O residue 341 ASP Chi-restraints excluded: chain O residue 343 ASP Chi-restraints excluded: chain O residue 350 LEU Chi-restraints excluded: chain L residue 230 ASP Chi-restraints excluded: chain L residue 238 LEU Chi-restraints excluded: chain L residue 341 ASP Chi-restraints excluded: chain L residue 350 LEU Chi-restraints excluded: chain I residue 177 THR Chi-restraints excluded: chain I residue 223 TYR Chi-restraints excluded: chain I residue 350 LEU Chi-restraints excluded: chain F residue 161 ARG Chi-restraints excluded: chain F residue 220 ILE Chi-restraints excluded: chain F residue 223 TYR Chi-restraints excluded: chain F residue 238 LEU Chi-restraints excluded: chain F residue 258 ILE Chi-restraints excluded: chain F residue 259 VAL Chi-restraints excluded: chain F residue 341 ASP Chi-restraints excluded: chain F residue 350 LEU Chi-restraints excluded: chain W residue 220 ILE Chi-restraints excluded: chain W residue 238 LEU Chi-restraints excluded: chain W residue 259 VAL Chi-restraints excluded: chain W residue 341 ASP Chi-restraints excluded: chain W residue 350 LEU Chi-restraints excluded: chain X residue 223 TYR Chi-restraints excluded: chain X residue 238 LEU Chi-restraints excluded: chain X residue 294 GLU Chi-restraints excluded: chain X residue 341 ASP Chi-restraints excluded: chain X residue 350 LEU Chi-restraints excluded: chain b residue 26 SER Chi-restraints excluded: chain b residue 60 GLN Chi-restraints excluded: chain b residue 73 MET Chi-restraints excluded: chain b residue 75 MET Chi-restraints excluded: chain b residue 83 ARG Chi-restraints excluded: chain b residue 84 VAL Chi-restraints excluded: chain b residue 135 LEU Chi-restraints excluded: chain b residue 163 VAL Chi-restraints excluded: chain b residue 197 VAL Chi-restraints excluded: chain e residue 158 GLU Chi-restraints excluded: chain e residue 163 VAL Chi-restraints excluded: chain e residue 197 VAL Chi-restraints excluded: chain h residue 26 SER Chi-restraints excluded: chain h residue 103 LYS Chi-restraints excluded: chain h residue 135 LEU Chi-restraints excluded: chain h residue 149 VAL Chi-restraints excluded: chain h residue 163 VAL Chi-restraints excluded: chain h residue 193 VAL Chi-restraints excluded: chain h residue 197 VAL Chi-restraints excluded: chain k residue 84 VAL Chi-restraints excluded: chain k residue 158 GLU Chi-restraints excluded: chain k residue 163 VAL Chi-restraints excluded: chain k residue 173 THR Chi-restraints excluded: chain k residue 197 VAL Chi-restraints excluded: chain n residue 26 SER Chi-restraints excluded: chain n residue 83 ARG Chi-restraints excluded: chain n residue 103 LYS Chi-restraints excluded: chain n residue 120 SER Chi-restraints excluded: chain n residue 135 LEU Chi-restraints excluded: chain n residue 163 VAL Chi-restraints excluded: chain n residue 193 VAL Chi-restraints excluded: chain n residue 197 VAL Chi-restraints excluded: chain q residue 46 THR Chi-restraints excluded: chain q residue 163 VAL Chi-restraints excluded: chain q residue 197 VAL Chi-restraints excluded: chain t residue 26 SER Chi-restraints excluded: chain t residue 103 LYS Chi-restraints excluded: chain t residue 120 SER Chi-restraints excluded: chain t residue 135 LEU Chi-restraints excluded: chain t residue 149 VAL Chi-restraints excluded: chain t residue 163 VAL Chi-restraints excluded: chain t residue 180 GLU Chi-restraints excluded: chain t residue 197 VAL Chi-restraints excluded: chain x residue 54 LYS Chi-restraints excluded: chain x residue 94 SER Chi-restraints excluded: chain x residue 95 LEU Chi-restraints excluded: chain x residue 119 VAL Chi-restraints excluded: chain x residue 120 SER Chi-restraints excluded: chain x residue 135 LEU Chi-restraints excluded: chain x residue 148 SER Chi-restraints excluded: chain x residue 163 VAL Chi-restraints excluded: chain x residue 197 VAL Chi-restraints excluded: chain g residue 26 SER Chi-restraints excluded: chain g residue 54 LYS Chi-restraints excluded: chain g residue 95 LEU Chi-restraints excluded: chain g residue 119 VAL Chi-restraints excluded: chain g residue 135 LEU Chi-restraints excluded: chain g residue 148 SER Chi-restraints excluded: chain g residue 190 GLU Chi-restraints excluded: chain j residue 26 SER Chi-restraints excluded: chain j residue 54 LYS Chi-restraints excluded: chain j residue 95 LEU Chi-restraints excluded: chain j residue 98 SER Chi-restraints excluded: chain j residue 120 SER Chi-restraints excluded: chain j residue 135 LEU Chi-restraints excluded: chain j residue 139 ASN Chi-restraints excluded: chain j residue 148 SER Chi-restraints excluded: chain j residue 185 ILE Chi-restraints excluded: chain j residue 197 VAL Chi-restraints excluded: chain m residue 54 LYS Chi-restraints excluded: chain m residue 61 VAL Chi-restraints excluded: chain m residue 119 VAL Chi-restraints excluded: chain m residue 139 ASN Chi-restraints excluded: chain m residue 148 SER Chi-restraints excluded: chain p residue 54 LYS Chi-restraints excluded: chain p residue 119 VAL Chi-restraints excluded: chain p residue 120 SER Chi-restraints excluded: chain p residue 139 ASN Chi-restraints excluded: chain p residue 148 SER Chi-restraints excluded: chain p residue 197 VAL Chi-restraints excluded: chain s residue 26 SER Chi-restraints excluded: chain s residue 54 LYS Chi-restraints excluded: chain s residue 61 VAL Chi-restraints excluded: chain s residue 135 LEU Chi-restraints excluded: chain s residue 139 ASN Chi-restraints excluded: chain s residue 143 LYS Chi-restraints excluded: chain s residue 148 SER Chi-restraints excluded: chain s residue 173 THR Chi-restraints excluded: chain w residue 54 LYS Chi-restraints excluded: chain w residue 95 LEU Chi-restraints excluded: chain w residue 135 LEU Chi-restraints excluded: chain w residue 148 SER Chi-restraints excluded: chain v residue 26 SER Chi-restraints excluded: chain v residue 54 LYS Chi-restraints excluded: chain v residue 84 VAL Chi-restraints excluded: chain v residue 93 ASP Chi-restraints excluded: chain v residue 125 ILE Chi-restraints excluded: chain v residue 135 LEU Chi-restraints excluded: chain v residue 138 LYS Chi-restraints excluded: chain v residue 163 VAL Chi-restraints excluded: chain v residue 193 VAL Chi-restraints excluded: chain v residue 197 VAL Chi-restraints excluded: chain u residue 26 SER Chi-restraints excluded: chain u residue 46 THR Chi-restraints excluded: chain u residue 54 LYS Chi-restraints excluded: chain u residue 58 SER Chi-restraints excluded: chain u residue 73 MET Chi-restraints excluded: chain u residue 84 VAL Chi-restraints excluded: chain u residue 93 ASP Chi-restraints excluded: chain u residue 135 LEU Chi-restraints excluded: chain u residue 138 LYS Chi-restraints excluded: chain u residue 173 THR Chi-restraints excluded: chain u residue 193 VAL Chi-restraints excluded: chain u residue 197 VAL Chi-restraints excluded: chain f residue 54 LYS Chi-restraints excluded: chain f residue 73 MET Chi-restraints excluded: chain f residue 84 VAL Chi-restraints excluded: chain f residue 93 ASP Chi-restraints excluded: chain f residue 125 ILE Chi-restraints excluded: chain f residue 135 LEU Chi-restraints excluded: chain f residue 138 LYS Chi-restraints excluded: chain f residue 163 VAL Chi-restraints excluded: chain f residue 172 ASN Chi-restraints excluded: chain f residue 190 GLU Chi-restraints excluded: chain f residue 197 VAL Chi-restraints excluded: chain i residue 26 SER Chi-restraints excluded: chain i residue 54 LYS Chi-restraints excluded: chain i residue 58 SER Chi-restraints excluded: chain i residue 93 ASP Chi-restraints excluded: chain i residue 135 LEU Chi-restraints excluded: chain i residue 138 LYS Chi-restraints excluded: chain i residue 173 THR Chi-restraints excluded: chain i residue 193 VAL Chi-restraints excluded: chain i residue 197 VAL Chi-restraints excluded: chain l residue 26 SER Chi-restraints excluded: chain l residue 54 LYS Chi-restraints excluded: chain l residue 93 ASP Chi-restraints excluded: chain l residue 98 SER Chi-restraints excluded: chain l residue 135 LEU Chi-restraints excluded: chain l residue 138 LYS Chi-restraints excluded: chain l residue 148 SER Chi-restraints excluded: chain l residue 163 VAL Chi-restraints excluded: chain o residue 54 LYS Chi-restraints excluded: chain o residue 73 MET Chi-restraints excluded: chain o residue 93 ASP Chi-restraints excluded: chain o residue 98 SER Chi-restraints excluded: chain o residue 135 LEU Chi-restraints excluded: chain o residue 138 LYS Chi-restraints excluded: chain o residue 173 THR Chi-restraints excluded: chain o residue 197 VAL Chi-restraints excluded: chain r residue 26 SER Chi-restraints excluded: chain r residue 54 LYS Chi-restraints excluded: chain r residue 73 MET Chi-restraints excluded: chain r residue 84 VAL Chi-restraints excluded: chain r residue 93 ASP Chi-restraints excluded: chain r residue 138 LYS Chi-restraints excluded: chain r residue 163 VAL Chi-restraints excluded: chain r residue 172 ASN Chi-restraints excluded: chain r residue 197 VAL Chi-restraints excluded: chain a0 residue 52 PHE Chi-restraints excluded: chain a0 residue 88 THR Chi-restraints excluded: chain a0 residue 147 ASP Chi-restraints excluded: chain a0 residue 167 THR Chi-restraints excluded: chain Y residue 52 PHE Chi-restraints excluded: chain Y residue 55 LEU Chi-restraints excluded: chain Y residue 100 ASN Chi-restraints excluded: chain Y residue 133 ASN Chi-restraints excluded: chain Z residue 43 ASP Chi-restraints excluded: chain Z residue 52 PHE Chi-restraints excluded: chain Z residue 88 THR Chi-restraints excluded: chain Z residue 147 ASP Chi-restraints excluded: chain Z residue 167 THR Chi-restraints excluded: chain 2 residue 43 ASP Chi-restraints excluded: chain 2 residue 52 PHE Chi-restraints excluded: chain 2 residue 88 THR Chi-restraints excluded: chain 2 residue 147 ASP Chi-restraints excluded: chain 4 residue 88 THR Chi-restraints excluded: chain 4 residue 133 ASN Chi-restraints excluded: chain 6 residue 52 PHE Chi-restraints excluded: chain 6 residue 74 GLU Chi-restraints excluded: chain 6 residue 88 THR Chi-restraints excluded: chain 6 residue 147 ASP Chi-restraints excluded: chain 8 residue 55 LEU Chi-restraints excluded: chain 8 residue 100 ASN Chi-restraints excluded: chain 8 residue 133 ASN Chi-restraints excluded: chain b0 residue 52 PHE Chi-restraints excluded: chain b0 residue 149 THR Chi-restraints excluded: chain b0 residue 170 ASP Chi-restraints excluded: chain y residue 35 ILE Chi-restraints excluded: chain y residue 52 PHE Chi-restraints excluded: chain y residue 69 LYS Chi-restraints excluded: chain y residue 88 THR Chi-restraints excluded: chain y residue 149 THR Chi-restraints excluded: chain y residue 170 ASP Chi-restraints excluded: chain z residue 35 ILE Chi-restraints excluded: chain z residue 52 PHE Chi-restraints excluded: chain z residue 149 THR Chi-restraints excluded: chain z residue 170 ASP Chi-restraints excluded: chain 3 residue 52 PHE Chi-restraints excluded: chain 3 residue 149 THR Chi-restraints excluded: chain 3 residue 170 ASP Chi-restraints excluded: chain 5 residue 35 ILE Chi-restraints excluded: chain 5 residue 52 PHE Chi-restraints excluded: chain 5 residue 71 ILE Chi-restraints excluded: chain 5 residue 112 SER Chi-restraints excluded: chain 5 residue 149 THR Chi-restraints excluded: chain 7 residue 35 ILE Chi-restraints excluded: chain 7 residue 52 PHE Chi-restraints excluded: chain 7 residue 111 ILE Chi-restraints excluded: chain 7 residue 147 ASP Chi-restraints excluded: chain 7 residue 149 THR Chi-restraints excluded: chain 7 residue 170 ASP Chi-restraints excluded: chain 9 residue 35 ILE Chi-restraints excluded: chain 9 residue 52 PHE Chi-restraints excluded: chain 9 residue 88 THR Chi-restraints excluded: chain 9 residue 112 SER Chi-restraints excluded: chain 9 residue 149 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Traceback (most recent call last): File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/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-dev-5265/modules/cctbx_project/iotbx/cli_parser.py", line 944, in run_program task.run() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/programs/real_space_refine.py", line 189, in run log = self.logger) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/rsr/wrappers.py", line 58, in __init__ log = log) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 306, in __init__ self.caller(self.refine_xyz) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 321, in caller func() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 700, in refine_xyz self.minimization_no_ncs() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 764, in minimization_no_ncs log = self.log) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/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-dev-5265/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-dev-5265/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-dev-5265/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 235, in __init__ weight = weight) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/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-dev-5265/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-dev-5265/modules/cctbx_project/scitbx/lbfgs/__init__.py", line 278, in run line_search) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/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-dev-5265/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-dev-5265/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-dev-5265/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-dev-5265/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: 63.3134 > 50: distance: 86 - 183: 29.849 distance: 96 - 186: 35.907 distance: 99 - 203: 19.943 distance: 112 - 206: 30.687 distance: 144 - 146: 14.682 distance: 146 - 147: 14.846 distance: 147 - 148: 33.954 distance: 147 - 150: 28.340 distance: 148 - 149: 39.785 distance: 148 - 154: 27.335 distance: 150 - 151: 20.624 distance: 151 - 152: 3.472 distance: 151 - 153: 37.927 distance: 154 - 155: 27.125 distance: 155 - 156: 32.048 distance: 155 - 158: 45.292 distance: 156 - 157: 28.510 distance: 156 - 163: 42.644 distance: 158 - 159: 18.456 distance: 159 - 160: 13.017 distance: 160 - 161: 31.358 distance: 160 - 162: 27.724 distance: 163 - 164: 18.023 distance: 164 - 165: 21.270 distance: 164 - 167: 13.432 distance: 165 - 166: 29.960 distance: 165 - 175: 9.294 distance: 167 - 168: 12.938 distance: 168 - 169: 12.913 distance: 168 - 170: 39.997 distance: 169 - 171: 6.433 distance: 170 - 172: 12.163 distance: 171 - 173: 51.204 distance: 175 - 176: 44.666 distance: 176 - 177: 24.455 distance: 176 - 179: 23.895 distance: 177 - 178: 23.210 distance: 177 - 183: 10.232 distance: 179 - 180: 25.914 distance: 179 - 181: 15.617 distance: 180 - 182: 8.279 distance: 183 - 184: 24.977 distance: 184 - 185: 51.180 distance: 184 - 187: 32.864 distance: 185 - 186: 8.948 distance: 185 - 192: 5.312 distance: 187 - 188: 9.839 distance: 188 - 189: 8.669 distance: 189 - 190: 13.946 distance: 189 - 191: 29.429 distance: 192 - 193: 35.539 distance: 193 - 194: 45.087 distance: 193 - 196: 40.023 distance: 194 - 195: 33.127 distance: 194 - 203: 34.962 distance: 196 - 197: 14.703 distance: 197 - 198: 38.247 distance: 197 - 199: 10.461 distance: 198 - 200: 24.325 distance: 199 - 201: 25.611 distance: 200 - 202: 55.952 distance: 201 - 202: 34.476 distance: 203 - 204: 29.035 distance: 204 - 205: 10.688 distance: 204 - 207: 35.079 distance: 205 - 206: 30.145 distance: 205 - 209: 23.178 distance: 207 - 208: 26.750 distance: 209 - 210: 18.579 distance: 210 - 211: 32.827 distance: 210 - 213: 39.624 distance: 211 - 212: 18.205 distance: 211 - 216: 28.715 distance: 213 - 214: 48.109 distance: 213 - 215: 25.634 distance: 216 - 217: 30.034 distance: 217 - 218: 29.578 distance: 217 - 220: 10.119 distance: 218 - 219: 14.004 distance: 221 - 223: 38.703 distance: 225 - 226: 14.664 distance: 226 - 227: 23.832 distance: 226 - 232: 28.312 distance: 228 - 229: 39.186