Starting phenix.real_space_refine on Mon Mar 11 00:09:23 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8eqn_28540/03_2024/8eqn_28540.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8eqn_28540/03_2024/8eqn_28540.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8eqn_28540/03_2024/8eqn_28540.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8eqn_28540/03_2024/8eqn_28540.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8eqn_28540/03_2024/8eqn_28540.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8eqn_28540/03_2024/8eqn_28540.pdb" } resolution = 3.7 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= 0.002 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 480 5.16 5 C 68580 2.51 5 N 19020 2.21 5 O 19620 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 8": "OE1" <-> "OE2" Residue "A PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 8": "OE1" <-> "OE2" Residue "B PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 8": "OE1" <-> "OE2" Residue "C PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 8": "OE1" <-> "OE2" Residue "D PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 8": "OE1" <-> "OE2" Residue "E PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 8": "OE1" <-> "OE2" Residue "F PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 8": "OE1" <-> "OE2" Residue "G PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 8": "OE1" <-> "OE2" Residue "H PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 8": "OE1" <-> "OE2" Residue "I PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 8": "OE1" <-> "OE2" Residue "J PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 8": "OE1" <-> "OE2" Residue "K PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 8": "OE1" <-> "OE2" Residue "L PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 8": "OE1" <-> "OE2" Residue "M PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 8": "OE1" <-> "OE2" Residue "N PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 8": "OE1" <-> "OE2" Residue "O PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 8": "OE1" <-> "OE2" Residue "P PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 8": "OE1" <-> "OE2" Residue "Q PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 8": "OE1" <-> "OE2" Residue "R PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 8": "OE1" <-> "OE2" Residue "S PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 8": "OE1" <-> "OE2" Residue "T PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 8": "OE1" <-> "OE2" Residue "U PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 8": "OE1" <-> "OE2" Residue "V PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 8": "OE1" <-> "OE2" Residue "W PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 8": "OE1" <-> "OE2" Residue "X PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 8": "OE1" <-> "OE2" Residue "Y PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 8": "OE1" <-> "OE2" Residue "Z PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 8": "OE1" <-> "OE2" Residue "0 PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 8": "OE1" <-> "OE2" Residue "1 PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 8": "OE1" <-> "OE2" Residue "2 PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 8": "OE1" <-> "OE2" Residue "3 PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 8": "OE1" <-> "OE2" Residue "4 PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 8": "OE1" <-> "OE2" Residue "5 PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 8": "OE1" <-> "OE2" Residue "6 PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 8": "OE1" <-> "OE2" Residue "7 PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 8": "OE1" <-> "OE2" Residue "8 PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 8": "OE1" <-> "OE2" Residue "9 PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 8": "OE1" <-> "OE2" Residue "a PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 8": "OE1" <-> "OE2" Residue "b PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 8": "OE1" <-> "OE2" Residue "c PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 8": "OE1" <-> "OE2" Residue "d PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 8": "OE1" <-> "OE2" Residue "e PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 8": "OE1" <-> "OE2" Residue "f PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 8": "OE1" <-> "OE2" Residue "g PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 8": "OE1" <-> "OE2" Residue "h PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 8": "OE1" <-> "OE2" Residue "i PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 8": "OE1" <-> "OE2" Residue "j PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 8": "OE1" <-> "OE2" Residue "k PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 8": "OE1" <-> "OE2" Residue "l PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 8": "OE1" <-> "OE2" Residue "m PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 8": "OE1" <-> "OE2" Residue "n PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 8": "OE1" <-> "OE2" Residue "o PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 8": "OE1" <-> "OE2" Residue "p PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 8": "OE1" <-> "OE2" Residue "q PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 8": "OE1" <-> "OE2" Residue "r PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 8": "OE1" <-> "OE2" Residue "s PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 8": "OE1" <-> "OE2" Residue "t PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 8": "OE1" <-> "OE2" Residue "u PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 8": "OE1" <-> "OE2" Residue "v PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 8": "OE1" <-> "OE2" Residue "w PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 8": "OE1" <-> "OE2" Residue "x PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.26s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 107700 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "B" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "C" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "D" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "E" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "F" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "G" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "H" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "I" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "J" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "K" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "L" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "M" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "N" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "O" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "P" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "Q" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "R" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "S" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "T" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "U" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "V" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "W" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "X" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "Y" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "Z" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "0" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "1" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "2" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "3" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "4" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "5" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "6" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "7" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "8" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "9" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "a" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "b" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "c" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "d" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "e" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "f" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "g" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "h" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "i" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "j" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "k" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "l" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "m" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "n" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "o" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "p" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "q" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "r" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "s" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "t" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "u" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "v" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "w" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain: "x" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Time building chain proxies: 41.00, per 1000 atoms: 0.38 Number of scatterers: 107700 At special positions: 0 Unit cell: (258.53, 258.53, 258.53, 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 480 16.00 O 19620 8.00 N 19020 7.00 C 68580 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 29.18 Conformation dependent library (CDL) restraints added in 14.6 seconds 27720 Ramachandran restraints generated. 13860 Oldfield, 0 Emsley, 13860 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 26160 Finding SS restraints... Secondary structure from input PDB file: 660 helices and 180 sheets defined 46.8% alpha, 42.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 9.99 Creating SS restraints... Processing helix chain 'A' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS A 23 " --> pdb=" O LYS A 19 " (cutoff:3.500A) Processing helix chain 'A' and resid 39 through 49 Processing helix chain 'A' and resid 49 through 56 Processing helix chain 'A' and resid 62 through 77 Processing helix chain 'A' and resid 78 through 80 No H-bonds generated for 'chain 'A' and resid 78 through 80' Processing helix chain 'A' and resid 116 through 120 Processing helix chain 'A' and resid 121 through 139 Processing helix chain 'A' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS A 147 " --> pdb=" O GLY A 144 " (cutoff:3.500A) Processing helix chain 'A' and resid 157 through 160 Processing helix chain 'A' and resid 210 through 226 Processing helix chain 'A' and resid 227 through 233 Processing helix chain 'B' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS B 23 " --> pdb=" O LYS B 19 " (cutoff:3.500A) Processing helix chain 'B' and resid 39 through 49 Processing helix chain 'B' and resid 49 through 56 Processing helix chain 'B' and resid 62 through 77 Processing helix chain 'B' and resid 78 through 80 No H-bonds generated for 'chain 'B' and resid 78 through 80' Processing helix chain 'B' and resid 116 through 120 Processing helix chain 'B' and resid 121 through 139 Processing helix chain 'B' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS B 147 " --> pdb=" O GLY B 144 " (cutoff:3.500A) Processing helix chain 'B' and resid 157 through 160 Processing helix chain 'B' and resid 210 through 226 Processing helix chain 'B' and resid 227 through 233 Processing helix chain 'C' and resid 13 through 25 removed outlier: 4.045A pdb=" N HIS C 23 " --> pdb=" O LYS C 19 " (cutoff:3.500A) Processing helix chain 'C' and resid 39 through 49 Processing helix chain 'C' and resid 49 through 56 Processing helix chain 'C' and resid 62 through 77 Processing helix chain 'C' and resid 78 through 80 No H-bonds generated for 'chain 'C' and resid 78 through 80' Processing helix chain 'C' and resid 116 through 120 Processing helix chain 'C' and resid 121 through 139 Processing helix chain 'C' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS C 147 " --> pdb=" O GLY C 144 " (cutoff:3.500A) Processing helix chain 'C' and resid 157 through 160 Processing helix chain 'C' and resid 210 through 226 Processing helix chain 'C' and resid 227 through 233 Processing helix chain 'D' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS D 23 " --> pdb=" O LYS D 19 " (cutoff:3.500A) Processing helix chain 'D' and resid 39 through 49 Processing helix chain 'D' and resid 49 through 56 Processing helix chain 'D' and resid 62 through 77 Processing helix chain 'D' and resid 78 through 80 No H-bonds generated for 'chain 'D' and resid 78 through 80' Processing helix chain 'D' and resid 116 through 120 Processing helix chain 'D' and resid 121 through 139 Processing helix chain 'D' and resid 142 through 147 removed outlier: 3.792A pdb=" N LYS D 147 " --> pdb=" O GLY D 144 " (cutoff:3.500A) Processing helix chain 'D' and resid 157 through 160 Processing helix chain 'D' and resid 210 through 226 Processing helix chain 'D' and resid 227 through 233 Processing helix chain 'E' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS E 23 " --> pdb=" O LYS E 19 " (cutoff:3.500A) Processing helix chain 'E' and resid 39 through 49 Processing helix chain 'E' and resid 49 through 56 Processing helix chain 'E' and resid 62 through 77 Processing helix chain 'E' and resid 78 through 80 No H-bonds generated for 'chain 'E' and resid 78 through 80' Processing helix chain 'E' and resid 116 through 120 Processing helix chain 'E' and resid 121 through 139 Processing helix chain 'E' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS E 147 " --> pdb=" O GLY E 144 " (cutoff:3.500A) Processing helix chain 'E' and resid 157 through 160 Processing helix chain 'E' and resid 210 through 226 Processing helix chain 'E' and resid 227 through 233 Processing helix chain 'F' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS F 23 " --> pdb=" O LYS F 19 " (cutoff:3.500A) Processing helix chain 'F' and resid 39 through 49 Processing helix chain 'F' and resid 49 through 56 Processing helix chain 'F' and resid 62 through 77 Processing helix chain 'F' and resid 78 through 80 No H-bonds generated for 'chain 'F' and resid 78 through 80' Processing helix chain 'F' and resid 116 through 120 Processing helix chain 'F' and resid 121 through 139 Processing helix chain 'F' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS F 147 " --> pdb=" O GLY F 144 " (cutoff:3.500A) Processing helix chain 'F' and resid 157 through 160 Processing helix chain 'F' and resid 210 through 226 Processing helix chain 'F' and resid 227 through 233 Processing helix chain 'G' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS G 23 " --> pdb=" O LYS G 19 " (cutoff:3.500A) Processing helix chain 'G' and resid 39 through 49 Processing helix chain 'G' and resid 49 through 56 Processing helix chain 'G' and resid 62 through 77 Processing helix chain 'G' and resid 78 through 80 No H-bonds generated for 'chain 'G' and resid 78 through 80' Processing helix chain 'G' and resid 116 through 120 Processing helix chain 'G' and resid 121 through 139 Processing helix chain 'G' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS G 147 " --> pdb=" O GLY G 144 " (cutoff:3.500A) Processing helix chain 'G' and resid 157 through 160 Processing helix chain 'G' and resid 210 through 226 Processing helix chain 'G' and resid 227 through 233 Processing helix chain 'H' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS H 23 " --> pdb=" O LYS H 19 " (cutoff:3.500A) Processing helix chain 'H' and resid 39 through 49 Processing helix chain 'H' and resid 49 through 56 Processing helix chain 'H' and resid 62 through 77 Processing helix chain 'H' and resid 78 through 80 No H-bonds generated for 'chain 'H' and resid 78 through 80' Processing helix chain 'H' and resid 116 through 120 Processing helix chain 'H' and resid 121 through 139 Processing helix chain 'H' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS H 147 " --> pdb=" O GLY H 144 " (cutoff:3.500A) Processing helix chain 'H' and resid 157 through 160 Processing helix chain 'H' and resid 210 through 226 Processing helix chain 'H' and resid 227 through 233 Processing helix chain 'I' and resid 13 through 25 removed outlier: 4.045A pdb=" N HIS I 23 " --> pdb=" O LYS I 19 " (cutoff:3.500A) Processing helix chain 'I' and resid 39 through 49 Processing helix chain 'I' and resid 49 through 56 Processing helix chain 'I' and resid 62 through 77 Processing helix chain 'I' and resid 78 through 80 No H-bonds generated for 'chain 'I' and resid 78 through 80' Processing helix chain 'I' and resid 116 through 120 Processing helix chain 'I' and resid 121 through 139 Processing helix chain 'I' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS I 147 " --> pdb=" O GLY I 144 " (cutoff:3.500A) Processing helix chain 'I' and resid 157 through 160 Processing helix chain 'I' and resid 210 through 226 Processing helix chain 'I' and resid 227 through 233 Processing helix chain 'J' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS J 23 " --> pdb=" O LYS J 19 " (cutoff:3.500A) Processing helix chain 'J' and resid 39 through 49 Processing helix chain 'J' and resid 49 through 56 Processing helix chain 'J' and resid 62 through 77 Processing helix chain 'J' and resid 78 through 80 No H-bonds generated for 'chain 'J' and resid 78 through 80' Processing helix chain 'J' and resid 116 through 120 Processing helix chain 'J' and resid 121 through 139 Processing helix chain 'J' and resid 142 through 147 removed outlier: 3.792A pdb=" N LYS J 147 " --> pdb=" O GLY J 144 " (cutoff:3.500A) Processing helix chain 'J' and resid 157 through 160 Processing helix chain 'J' and resid 210 through 226 Processing helix chain 'J' and resid 227 through 233 Processing helix chain 'K' and resid 13 through 25 removed outlier: 4.045A pdb=" N HIS K 23 " --> pdb=" O LYS K 19 " (cutoff:3.500A) Processing helix chain 'K' and resid 39 through 49 Processing helix chain 'K' and resid 49 through 56 Processing helix chain 'K' and resid 62 through 77 Processing helix chain 'K' and resid 78 through 80 No H-bonds generated for 'chain 'K' and resid 78 through 80' Processing helix chain 'K' and resid 116 through 120 Processing helix chain 'K' and resid 121 through 139 Processing helix chain 'K' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS K 147 " --> pdb=" O GLY K 144 " (cutoff:3.500A) Processing helix chain 'K' and resid 157 through 160 Processing helix chain 'K' and resid 210 through 226 Processing helix chain 'K' and resid 227 through 233 Processing helix chain 'L' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS L 23 " --> pdb=" O LYS L 19 " (cutoff:3.500A) Processing helix chain 'L' and resid 39 through 49 Processing helix chain 'L' and resid 49 through 56 Processing helix chain 'L' and resid 62 through 77 Processing helix chain 'L' and resid 78 through 80 No H-bonds generated for 'chain 'L' and resid 78 through 80' Processing helix chain 'L' and resid 116 through 120 Processing helix chain 'L' and resid 121 through 139 Processing helix chain 'L' and resid 142 through 147 removed outlier: 3.792A pdb=" N LYS L 147 " --> pdb=" O GLY L 144 " (cutoff:3.500A) Processing helix chain 'L' and resid 157 through 160 Processing helix chain 'L' and resid 210 through 226 Processing helix chain 'L' and resid 227 through 233 Processing helix chain 'M' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS M 23 " --> pdb=" O LYS M 19 " (cutoff:3.500A) Processing helix chain 'M' and resid 39 through 49 Processing helix chain 'M' and resid 49 through 56 Processing helix chain 'M' and resid 62 through 77 Processing helix chain 'M' and resid 78 through 80 No H-bonds generated for 'chain 'M' and resid 78 through 80' Processing helix chain 'M' and resid 116 through 120 Processing helix chain 'M' and resid 121 through 139 Processing helix chain 'M' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS M 147 " --> pdb=" O GLY M 144 " (cutoff:3.500A) Processing helix chain 'M' and resid 157 through 160 Processing helix chain 'M' and resid 210 through 226 Processing helix chain 'M' and resid 227 through 233 Processing helix chain 'N' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS N 23 " --> pdb=" O LYS N 19 " (cutoff:3.500A) Processing helix chain 'N' and resid 39 through 49 Processing helix chain 'N' and resid 49 through 56 Processing helix chain 'N' and resid 62 through 77 Processing helix chain 'N' and resid 78 through 80 No H-bonds generated for 'chain 'N' and resid 78 through 80' Processing helix chain 'N' and resid 116 through 120 Processing helix chain 'N' and resid 121 through 139 Processing helix chain 'N' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS N 147 " --> pdb=" O GLY N 144 " (cutoff:3.500A) Processing helix chain 'N' and resid 157 through 160 Processing helix chain 'N' and resid 210 through 226 Processing helix chain 'N' and resid 227 through 233 Processing helix chain 'O' and resid 13 through 25 removed outlier: 4.047A pdb=" N HIS O 23 " --> pdb=" O LYS O 19 " (cutoff:3.500A) Processing helix chain 'O' and resid 39 through 49 Processing helix chain 'O' and resid 49 through 56 Processing helix chain 'O' and resid 62 through 77 Processing helix chain 'O' and resid 78 through 80 No H-bonds generated for 'chain 'O' and resid 78 through 80' Processing helix chain 'O' and resid 116 through 120 Processing helix chain 'O' and resid 121 through 139 Processing helix chain 'O' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS O 147 " --> pdb=" O GLY O 144 " (cutoff:3.500A) Processing helix chain 'O' and resid 157 through 160 Processing helix chain 'O' and resid 210 through 226 Processing helix chain 'O' and resid 227 through 233 Processing helix chain 'P' and resid 13 through 25 removed outlier: 4.047A pdb=" N HIS P 23 " --> pdb=" O LYS P 19 " (cutoff:3.500A) Processing helix chain 'P' and resid 39 through 49 Processing helix chain 'P' and resid 49 through 56 Processing helix chain 'P' and resid 62 through 77 Processing helix chain 'P' and resid 78 through 80 No H-bonds generated for 'chain 'P' and resid 78 through 80' Processing helix chain 'P' and resid 116 through 120 Processing helix chain 'P' and resid 121 through 139 Processing helix chain 'P' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS P 147 " --> pdb=" O GLY P 144 " (cutoff:3.500A) Processing helix chain 'P' and resid 157 through 160 Processing helix chain 'P' and resid 210 through 226 Processing helix chain 'P' and resid 227 through 233 Processing helix chain 'Q' and resid 13 through 25 removed outlier: 4.045A pdb=" N HIS Q 23 " --> pdb=" O LYS Q 19 " (cutoff:3.500A) Processing helix chain 'Q' and resid 39 through 49 Processing helix chain 'Q' and resid 49 through 56 Processing helix chain 'Q' and resid 62 through 77 Processing helix chain 'Q' and resid 78 through 80 No H-bonds generated for 'chain 'Q' and resid 78 through 80' Processing helix chain 'Q' and resid 116 through 120 Processing helix chain 'Q' and resid 121 through 139 Processing helix chain 'Q' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS Q 147 " --> pdb=" O GLY Q 144 " (cutoff:3.500A) Processing helix chain 'Q' and resid 157 through 160 Processing helix chain 'Q' and resid 210 through 226 Processing helix chain 'Q' and resid 227 through 233 Processing helix chain 'R' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS R 23 " --> pdb=" O LYS R 19 " (cutoff:3.500A) Processing helix chain 'R' and resid 39 through 49 Processing helix chain 'R' and resid 49 through 56 Processing helix chain 'R' and resid 62 through 77 Processing helix chain 'R' and resid 78 through 80 No H-bonds generated for 'chain 'R' and resid 78 through 80' Processing helix chain 'R' and resid 116 through 120 Processing helix chain 'R' and resid 121 through 139 Processing helix chain 'R' and resid 142 through 147 removed outlier: 3.792A pdb=" N LYS R 147 " --> pdb=" O GLY R 144 " (cutoff:3.500A) Processing helix chain 'R' and resid 157 through 160 Processing helix chain 'R' and resid 210 through 226 Processing helix chain 'R' and resid 227 through 233 Processing helix chain 'S' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS S 23 " --> pdb=" O LYS S 19 " (cutoff:3.500A) Processing helix chain 'S' and resid 39 through 49 Processing helix chain 'S' and resid 49 through 56 Processing helix chain 'S' and resid 62 through 77 Processing helix chain 'S' and resid 78 through 80 No H-bonds generated for 'chain 'S' and resid 78 through 80' Processing helix chain 'S' and resid 116 through 120 Processing helix chain 'S' and resid 121 through 139 Processing helix chain 'S' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS S 147 " --> pdb=" O GLY S 144 " (cutoff:3.500A) Processing helix chain 'S' and resid 157 through 160 Processing helix chain 'S' and resid 210 through 226 Processing helix chain 'S' and resid 227 through 233 Processing helix chain 'T' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS T 23 " --> pdb=" O LYS T 19 " (cutoff:3.500A) Processing helix chain 'T' and resid 39 through 49 Processing helix chain 'T' and resid 49 through 56 Processing helix chain 'T' and resid 62 through 77 Processing helix chain 'T' and resid 78 through 80 No H-bonds generated for 'chain 'T' and resid 78 through 80' Processing helix chain 'T' and resid 116 through 120 Processing helix chain 'T' and resid 121 through 139 Processing helix chain 'T' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS T 147 " --> pdb=" O GLY T 144 " (cutoff:3.500A) Processing helix chain 'T' and resid 157 through 160 Processing helix chain 'T' and resid 210 through 226 Processing helix chain 'T' and resid 227 through 233 Processing helix chain 'U' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS U 23 " --> pdb=" O LYS U 19 " (cutoff:3.500A) Processing helix chain 'U' and resid 39 through 49 Processing helix chain 'U' and resid 49 through 56 Processing helix chain 'U' and resid 62 through 77 Processing helix chain 'U' and resid 78 through 80 No H-bonds generated for 'chain 'U' and resid 78 through 80' Processing helix chain 'U' and resid 116 through 120 Processing helix chain 'U' and resid 121 through 139 Processing helix chain 'U' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS U 147 " --> pdb=" O GLY U 144 " (cutoff:3.500A) Processing helix chain 'U' and resid 157 through 160 Processing helix chain 'U' and resid 210 through 226 Processing helix chain 'U' and resid 227 through 233 Processing helix chain 'V' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS V 23 " --> pdb=" O LYS V 19 " (cutoff:3.500A) Processing helix chain 'V' and resid 39 through 49 Processing helix chain 'V' and resid 49 through 56 Processing helix chain 'V' and resid 62 through 77 Processing helix chain 'V' and resid 78 through 80 No H-bonds generated for 'chain 'V' and resid 78 through 80' Processing helix chain 'V' and resid 116 through 120 Processing helix chain 'V' and resid 121 through 139 Processing helix chain 'V' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS V 147 " --> pdb=" O GLY V 144 " (cutoff:3.500A) Processing helix chain 'V' and resid 157 through 160 Processing helix chain 'V' and resid 210 through 226 Processing helix chain 'V' and resid 227 through 233 Processing helix chain 'W' and resid 13 through 25 removed outlier: 4.045A pdb=" N HIS W 23 " --> pdb=" O LYS W 19 " (cutoff:3.500A) Processing helix chain 'W' and resid 39 through 49 Processing helix chain 'W' and resid 49 through 56 Processing helix chain 'W' and resid 62 through 77 Processing helix chain 'W' and resid 78 through 80 No H-bonds generated for 'chain 'W' and resid 78 through 80' Processing helix chain 'W' and resid 116 through 120 Processing helix chain 'W' and resid 121 through 139 Processing helix chain 'W' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS W 147 " --> pdb=" O GLY W 144 " (cutoff:3.500A) Processing helix chain 'W' and resid 157 through 160 Processing helix chain 'W' and resid 210 through 226 Processing helix chain 'W' and resid 227 through 233 Processing helix chain 'X' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS X 23 " --> pdb=" O LYS X 19 " (cutoff:3.500A) Processing helix chain 'X' and resid 39 through 49 Processing helix chain 'X' and resid 49 through 56 Processing helix chain 'X' and resid 62 through 77 Processing helix chain 'X' and resid 78 through 80 No H-bonds generated for 'chain 'X' and resid 78 through 80' Processing helix chain 'X' and resid 116 through 120 Processing helix chain 'X' and resid 121 through 139 Processing helix chain 'X' and resid 142 through 147 removed outlier: 3.792A pdb=" N LYS X 147 " --> pdb=" O GLY X 144 " (cutoff:3.500A) Processing helix chain 'X' and resid 157 through 160 Processing helix chain 'X' and resid 210 through 226 Processing helix chain 'X' and resid 227 through 233 Processing helix chain 'Y' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS Y 23 " --> pdb=" O LYS Y 19 " (cutoff:3.500A) Processing helix chain 'Y' and resid 39 through 49 Processing helix chain 'Y' and resid 49 through 56 Processing helix chain 'Y' and resid 62 through 77 Processing helix chain 'Y' and resid 78 through 80 No H-bonds generated for 'chain 'Y' and resid 78 through 80' Processing helix chain 'Y' and resid 116 through 120 Processing helix chain 'Y' and resid 121 through 139 Processing helix chain 'Y' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS Y 147 " --> pdb=" O GLY Y 144 " (cutoff:3.500A) Processing helix chain 'Y' and resid 157 through 160 Processing helix chain 'Y' and resid 210 through 226 Processing helix chain 'Y' and resid 227 through 233 Processing helix chain 'Z' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS Z 23 " --> pdb=" O LYS Z 19 " (cutoff:3.500A) Processing helix chain 'Z' and resid 39 through 49 Processing helix chain 'Z' and resid 49 through 56 Processing helix chain 'Z' and resid 62 through 77 Processing helix chain 'Z' and resid 78 through 80 No H-bonds generated for 'chain 'Z' and resid 78 through 80' Processing helix chain 'Z' and resid 116 through 120 Processing helix chain 'Z' and resid 121 through 139 Processing helix chain 'Z' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS Z 147 " --> pdb=" O GLY Z 144 " (cutoff:3.500A) Processing helix chain 'Z' and resid 157 through 160 Processing helix chain 'Z' and resid 210 through 226 Processing helix chain 'Z' and resid 227 through 233 Processing helix chain '0' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS 0 23 " --> pdb=" O LYS 0 19 " (cutoff:3.500A) Processing helix chain '0' and resid 39 through 49 Processing helix chain '0' and resid 49 through 56 Processing helix chain '0' and resid 62 through 77 Processing helix chain '0' and resid 78 through 80 No H-bonds generated for 'chain '0' and resid 78 through 80' Processing helix chain '0' and resid 116 through 120 Processing helix chain '0' and resid 121 through 139 Processing helix chain '0' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS 0 147 " --> pdb=" O GLY 0 144 " (cutoff:3.500A) Processing helix chain '0' and resid 157 through 160 Processing helix chain '0' and resid 210 through 226 Processing helix chain '0' and resid 227 through 233 Processing helix chain '1' and resid 13 through 25 removed outlier: 4.047A pdb=" N HIS 1 23 " --> pdb=" O LYS 1 19 " (cutoff:3.500A) Processing helix chain '1' and resid 39 through 49 Processing helix chain '1' and resid 49 through 56 Processing helix chain '1' and resid 62 through 77 Processing helix chain '1' and resid 78 through 80 No H-bonds generated for 'chain '1' and resid 78 through 80' Processing helix chain '1' and resid 116 through 120 Processing helix chain '1' and resid 121 through 139 Processing helix chain '1' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS 1 147 " --> pdb=" O GLY 1 144 " (cutoff:3.500A) Processing helix chain '1' and resid 157 through 160 Processing helix chain '1' and resid 210 through 226 Processing helix chain '1' and resid 227 through 233 Processing helix chain '2' and resid 13 through 25 removed outlier: 4.045A pdb=" N HIS 2 23 " --> pdb=" O LYS 2 19 " (cutoff:3.500A) Processing helix chain '2' and resid 39 through 49 Processing helix chain '2' and resid 49 through 56 Processing helix chain '2' and resid 62 through 77 Processing helix chain '2' and resid 78 through 80 No H-bonds generated for 'chain '2' and resid 78 through 80' Processing helix chain '2' and resid 116 through 120 Processing helix chain '2' and resid 121 through 139 Processing helix chain '2' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS 2 147 " --> pdb=" O GLY 2 144 " (cutoff:3.500A) Processing helix chain '2' and resid 157 through 160 Processing helix chain '2' and resid 210 through 226 Processing helix chain '2' and resid 227 through 233 Processing helix chain '3' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS 3 23 " --> pdb=" O LYS 3 19 " (cutoff:3.500A) Processing helix chain '3' and resid 39 through 49 Processing helix chain '3' and resid 49 through 56 Processing helix chain '3' and resid 62 through 77 Processing helix chain '3' and resid 78 through 80 No H-bonds generated for 'chain '3' and resid 78 through 80' Processing helix chain '3' and resid 116 through 120 Processing helix chain '3' and resid 121 through 139 Processing helix chain '3' and resid 142 through 147 removed outlier: 3.792A pdb=" N LYS 3 147 " --> pdb=" O GLY 3 144 " (cutoff:3.500A) Processing helix chain '3' and resid 157 through 160 Processing helix chain '3' and resid 210 through 226 Processing helix chain '3' and resid 227 through 233 Processing helix chain '4' and resid 13 through 25 removed outlier: 4.045A pdb=" N HIS 4 23 " --> pdb=" O LYS 4 19 " (cutoff:3.500A) Processing helix chain '4' and resid 39 through 49 Processing helix chain '4' and resid 49 through 56 Processing helix chain '4' and resid 62 through 77 Processing helix chain '4' and resid 78 through 80 No H-bonds generated for 'chain '4' and resid 78 through 80' Processing helix chain '4' and resid 116 through 120 Processing helix chain '4' and resid 121 through 139 Processing helix chain '4' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS 4 147 " --> pdb=" O GLY 4 144 " (cutoff:3.500A) Processing helix chain '4' and resid 157 through 160 Processing helix chain '4' and resid 210 through 226 Processing helix chain '4' and resid 227 through 233 Processing helix chain '5' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS 5 23 " --> pdb=" O LYS 5 19 " (cutoff:3.500A) Processing helix chain '5' and resid 39 through 49 Processing helix chain '5' and resid 49 through 56 Processing helix chain '5' and resid 62 through 77 Processing helix chain '5' and resid 78 through 80 No H-bonds generated for 'chain '5' and resid 78 through 80' Processing helix chain '5' and resid 116 through 120 Processing helix chain '5' and resid 121 through 139 Processing helix chain '5' and resid 142 through 147 removed outlier: 3.792A pdb=" N LYS 5 147 " --> pdb=" O GLY 5 144 " (cutoff:3.500A) Processing helix chain '5' and resid 157 through 160 Processing helix chain '5' and resid 210 through 226 Processing helix chain '5' and resid 227 through 233 Processing helix chain '6' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS 6 23 " --> pdb=" O LYS 6 19 " (cutoff:3.500A) Processing helix chain '6' and resid 39 through 49 Processing helix chain '6' and resid 49 through 56 Processing helix chain '6' and resid 62 through 77 Processing helix chain '6' and resid 78 through 80 No H-bonds generated for 'chain '6' and resid 78 through 80' Processing helix chain '6' and resid 116 through 120 Processing helix chain '6' and resid 121 through 139 Processing helix chain '6' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS 6 147 " --> pdb=" O GLY 6 144 " (cutoff:3.500A) Processing helix chain '6' and resid 157 through 160 Processing helix chain '6' and resid 210 through 226 Processing helix chain '6' and resid 227 through 233 Processing helix chain '7' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS 7 23 " --> pdb=" O LYS 7 19 " (cutoff:3.500A) Processing helix chain '7' and resid 39 through 49 Processing helix chain '7' and resid 49 through 56 Processing helix chain '7' and resid 62 through 77 Processing helix chain '7' and resid 78 through 80 No H-bonds generated for 'chain '7' and resid 78 through 80' Processing helix chain '7' and resid 116 through 120 Processing helix chain '7' and resid 121 through 139 Processing helix chain '7' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS 7 147 " --> pdb=" O GLY 7 144 " (cutoff:3.500A) Processing helix chain '7' and resid 157 through 160 Processing helix chain '7' and resid 210 through 226 Processing helix chain '7' and resid 227 through 233 Processing helix chain '8' and resid 13 through 25 removed outlier: 4.047A pdb=" N HIS 8 23 " --> pdb=" O LYS 8 19 " (cutoff:3.500A) Processing helix chain '8' and resid 39 through 49 Processing helix chain '8' and resid 49 through 56 Processing helix chain '8' and resid 62 through 77 Processing helix chain '8' and resid 78 through 80 No H-bonds generated for 'chain '8' and resid 78 through 80' Processing helix chain '8' and resid 116 through 120 Processing helix chain '8' and resid 121 through 139 Processing helix chain '8' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS 8 147 " --> pdb=" O GLY 8 144 " (cutoff:3.500A) Processing helix chain '8' and resid 157 through 160 Processing helix chain '8' and resid 210 through 226 Processing helix chain '8' and resid 227 through 233 Processing helix chain '9' and resid 13 through 25 removed outlier: 4.047A pdb=" N HIS 9 23 " --> pdb=" O LYS 9 19 " (cutoff:3.500A) Processing helix chain '9' and resid 39 through 49 Processing helix chain '9' and resid 49 through 56 Processing helix chain '9' and resid 62 through 77 Processing helix chain '9' and resid 78 through 80 No H-bonds generated for 'chain '9' and resid 78 through 80' Processing helix chain '9' and resid 116 through 120 Processing helix chain '9' and resid 121 through 139 Processing helix chain '9' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS 9 147 " --> pdb=" O GLY 9 144 " (cutoff:3.500A) Processing helix chain '9' and resid 157 through 160 Processing helix chain '9' and resid 210 through 226 Processing helix chain '9' and resid 227 through 233 Processing helix chain 'a' and resid 13 through 25 removed outlier: 4.045A pdb=" N HIS a 23 " --> pdb=" O LYS a 19 " (cutoff:3.500A) Processing helix chain 'a' and resid 39 through 49 Processing helix chain 'a' and resid 49 through 56 Processing helix chain 'a' and resid 62 through 77 Processing helix chain 'a' and resid 78 through 80 No H-bonds generated for 'chain 'a' and resid 78 through 80' Processing helix chain 'a' and resid 116 through 120 Processing helix chain 'a' and resid 121 through 139 Processing helix chain 'a' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS a 147 " --> pdb=" O GLY a 144 " (cutoff:3.500A) Processing helix chain 'a' and resid 157 through 160 Processing helix chain 'a' and resid 210 through 226 Processing helix chain 'a' and resid 227 through 233 Processing helix chain 'b' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS b 23 " --> pdb=" O LYS b 19 " (cutoff:3.500A) Processing helix chain 'b' and resid 39 through 49 Processing helix chain 'b' and resid 49 through 56 Processing helix chain 'b' and resid 62 through 77 Processing helix chain 'b' and resid 78 through 80 No H-bonds generated for 'chain 'b' and resid 78 through 80' Processing helix chain 'b' and resid 116 through 120 Processing helix chain 'b' and resid 121 through 139 Processing helix chain 'b' and resid 142 through 147 removed outlier: 3.792A pdb=" N LYS b 147 " --> pdb=" O GLY b 144 " (cutoff:3.500A) Processing helix chain 'b' and resid 157 through 160 Processing helix chain 'b' and resid 210 through 226 Processing helix chain 'b' and resid 227 through 233 Processing helix chain 'c' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS c 23 " --> pdb=" O LYS c 19 " (cutoff:3.500A) Processing helix chain 'c' and resid 39 through 49 Processing helix chain 'c' and resid 49 through 56 Processing helix chain 'c' and resid 62 through 77 Processing helix chain 'c' and resid 78 through 80 No H-bonds generated for 'chain 'c' and resid 78 through 80' Processing helix chain 'c' and resid 116 through 120 Processing helix chain 'c' and resid 121 through 139 Processing helix chain 'c' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS c 147 " --> pdb=" O GLY c 144 " (cutoff:3.500A) Processing helix chain 'c' and resid 157 through 160 Processing helix chain 'c' and resid 210 through 226 Processing helix chain 'c' and resid 227 through 233 Processing helix chain 'd' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS d 23 " --> pdb=" O LYS d 19 " (cutoff:3.500A) Processing helix chain 'd' and resid 39 through 49 Processing helix chain 'd' and resid 49 through 56 Processing helix chain 'd' and resid 62 through 77 Processing helix chain 'd' and resid 78 through 80 No H-bonds generated for 'chain 'd' and resid 78 through 80' Processing helix chain 'd' and resid 116 through 120 Processing helix chain 'd' and resid 121 through 139 Processing helix chain 'd' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS d 147 " --> pdb=" O GLY d 144 " (cutoff:3.500A) Processing helix chain 'd' and resid 157 through 160 Processing helix chain 'd' and resid 210 through 226 Processing helix chain 'd' and resid 227 through 233 Processing helix chain 'e' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS e 23 " --> pdb=" O LYS e 19 " (cutoff:3.500A) Processing helix chain 'e' and resid 39 through 49 Processing helix chain 'e' and resid 49 through 56 Processing helix chain 'e' and resid 62 through 77 Processing helix chain 'e' and resid 78 through 80 No H-bonds generated for 'chain 'e' and resid 78 through 80' Processing helix chain 'e' and resid 116 through 120 Processing helix chain 'e' and resid 121 through 139 Processing helix chain 'e' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS e 147 " --> pdb=" O GLY e 144 " (cutoff:3.500A) Processing helix chain 'e' and resid 157 through 160 Processing helix chain 'e' and resid 210 through 226 Processing helix chain 'e' and resid 227 through 233 Processing helix chain 'f' and resid 13 through 25 removed outlier: 4.047A pdb=" N HIS f 23 " --> pdb=" O LYS f 19 " (cutoff:3.500A) Processing helix chain 'f' and resid 39 through 49 Processing helix chain 'f' and resid 49 through 56 Processing helix chain 'f' and resid 62 through 77 Processing helix chain 'f' and resid 78 through 80 No H-bonds generated for 'chain 'f' and resid 78 through 80' Processing helix chain 'f' and resid 116 through 120 Processing helix chain 'f' and resid 121 through 139 Processing helix chain 'f' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS f 147 " --> pdb=" O GLY f 144 " (cutoff:3.500A) Processing helix chain 'f' and resid 157 through 160 Processing helix chain 'f' and resid 210 through 226 Processing helix chain 'f' and resid 227 through 233 Processing helix chain 'g' and resid 13 through 25 removed outlier: 4.045A pdb=" N HIS g 23 " --> pdb=" O LYS g 19 " (cutoff:3.500A) Processing helix chain 'g' and resid 39 through 49 Processing helix chain 'g' and resid 49 through 56 Processing helix chain 'g' and resid 62 through 77 Processing helix chain 'g' and resid 78 through 80 No H-bonds generated for 'chain 'g' and resid 78 through 80' Processing helix chain 'g' and resid 116 through 120 Processing helix chain 'g' and resid 121 through 139 Processing helix chain 'g' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS g 147 " --> pdb=" O GLY g 144 " (cutoff:3.500A) Processing helix chain 'g' and resid 157 through 160 Processing helix chain 'g' and resid 210 through 226 Processing helix chain 'g' and resid 227 through 233 Processing helix chain 'h' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS h 23 " --> pdb=" O LYS h 19 " (cutoff:3.500A) Processing helix chain 'h' and resid 39 through 49 Processing helix chain 'h' and resid 49 through 56 Processing helix chain 'h' and resid 62 through 77 Processing helix chain 'h' and resid 78 through 80 No H-bonds generated for 'chain 'h' and resid 78 through 80' Processing helix chain 'h' and resid 116 through 120 Processing helix chain 'h' and resid 121 through 139 Processing helix chain 'h' and resid 142 through 147 removed outlier: 3.792A pdb=" N LYS h 147 " --> pdb=" O GLY h 144 " (cutoff:3.500A) Processing helix chain 'h' and resid 157 through 160 Processing helix chain 'h' and resid 210 through 226 Processing helix chain 'h' and resid 227 through 233 Processing helix chain 'i' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS i 23 " --> pdb=" O LYS i 19 " (cutoff:3.500A) Processing helix chain 'i' and resid 39 through 49 Processing helix chain 'i' and resid 49 through 56 Processing helix chain 'i' and resid 62 through 77 Processing helix chain 'i' and resid 78 through 80 No H-bonds generated for 'chain 'i' and resid 78 through 80' Processing helix chain 'i' and resid 116 through 120 Processing helix chain 'i' and resid 121 through 139 Processing helix chain 'i' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS i 147 " --> pdb=" O GLY i 144 " (cutoff:3.500A) Processing helix chain 'i' and resid 157 through 160 Processing helix chain 'i' and resid 210 through 226 Processing helix chain 'i' and resid 227 through 233 Processing helix chain 'j' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS j 23 " --> pdb=" O LYS j 19 " (cutoff:3.500A) Processing helix chain 'j' and resid 39 through 49 Processing helix chain 'j' and resid 49 through 56 Processing helix chain 'j' and resid 62 through 77 Processing helix chain 'j' and resid 78 through 80 No H-bonds generated for 'chain 'j' and resid 78 through 80' Processing helix chain 'j' and resid 116 through 120 Processing helix chain 'j' and resid 121 through 139 Processing helix chain 'j' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS j 147 " --> pdb=" O GLY j 144 " (cutoff:3.500A) Processing helix chain 'j' and resid 157 through 160 Processing helix chain 'j' and resid 210 through 226 Processing helix chain 'j' and resid 227 through 233 Processing helix chain 'k' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS k 23 " --> pdb=" O LYS k 19 " (cutoff:3.500A) Processing helix chain 'k' and resid 39 through 49 Processing helix chain 'k' and resid 49 through 56 Processing helix chain 'k' and resid 62 through 77 Processing helix chain 'k' and resid 78 through 80 No H-bonds generated for 'chain 'k' and resid 78 through 80' Processing helix chain 'k' and resid 116 through 120 Processing helix chain 'k' and resid 121 through 139 Processing helix chain 'k' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS k 147 " --> pdb=" O GLY k 144 " (cutoff:3.500A) Processing helix chain 'k' and resid 157 through 160 Processing helix chain 'k' and resid 210 through 226 Processing helix chain 'k' and resid 227 through 233 Processing helix chain 'l' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS l 23 " --> pdb=" O LYS l 19 " (cutoff:3.500A) Processing helix chain 'l' and resid 39 through 49 Processing helix chain 'l' and resid 49 through 56 Processing helix chain 'l' and resid 62 through 77 Processing helix chain 'l' and resid 78 through 80 No H-bonds generated for 'chain 'l' and resid 78 through 80' Processing helix chain 'l' and resid 116 through 120 Processing helix chain 'l' and resid 121 through 139 Processing helix chain 'l' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS l 147 " --> pdb=" O GLY l 144 " (cutoff:3.500A) Processing helix chain 'l' and resid 157 through 160 Processing helix chain 'l' and resid 210 through 226 Processing helix chain 'l' and resid 227 through 233 Processing helix chain 'm' and resid 13 through 25 removed outlier: 4.045A pdb=" N HIS m 23 " --> pdb=" O LYS m 19 " (cutoff:3.500A) Processing helix chain 'm' and resid 39 through 49 Processing helix chain 'm' and resid 49 through 56 Processing helix chain 'm' and resid 62 through 77 Processing helix chain 'm' and resid 78 through 80 No H-bonds generated for 'chain 'm' and resid 78 through 80' Processing helix chain 'm' and resid 116 through 120 Processing helix chain 'm' and resid 121 through 139 Processing helix chain 'm' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS m 147 " --> pdb=" O GLY m 144 " (cutoff:3.500A) Processing helix chain 'm' and resid 157 through 160 Processing helix chain 'm' and resid 210 through 226 Processing helix chain 'm' and resid 227 through 233 Processing helix chain 'n' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS n 23 " --> pdb=" O LYS n 19 " (cutoff:3.500A) Processing helix chain 'n' and resid 39 through 49 Processing helix chain 'n' and resid 49 through 56 Processing helix chain 'n' and resid 62 through 77 Processing helix chain 'n' and resid 78 through 80 No H-bonds generated for 'chain 'n' and resid 78 through 80' Processing helix chain 'n' and resid 116 through 120 Processing helix chain 'n' and resid 121 through 139 Processing helix chain 'n' and resid 142 through 147 removed outlier: 3.792A pdb=" N LYS n 147 " --> pdb=" O GLY n 144 " (cutoff:3.500A) Processing helix chain 'n' and resid 157 through 160 Processing helix chain 'n' and resid 210 through 226 Processing helix chain 'n' and resid 227 through 233 Processing helix chain 'o' and resid 13 through 25 removed outlier: 4.045A pdb=" N HIS o 23 " --> pdb=" O LYS o 19 " (cutoff:3.500A) Processing helix chain 'o' and resid 39 through 49 Processing helix chain 'o' and resid 49 through 56 Processing helix chain 'o' and resid 62 through 77 Processing helix chain 'o' and resid 78 through 80 No H-bonds generated for 'chain 'o' and resid 78 through 80' Processing helix chain 'o' and resid 116 through 120 Processing helix chain 'o' and resid 121 through 139 Processing helix chain 'o' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS o 147 " --> pdb=" O GLY o 144 " (cutoff:3.500A) Processing helix chain 'o' and resid 157 through 160 Processing helix chain 'o' and resid 210 through 226 Processing helix chain 'o' and resid 227 through 233 Processing helix chain 'p' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS p 23 " --> pdb=" O LYS p 19 " (cutoff:3.500A) Processing helix chain 'p' and resid 39 through 49 Processing helix chain 'p' and resid 49 through 56 Processing helix chain 'p' and resid 62 through 77 Processing helix chain 'p' and resid 78 through 80 No H-bonds generated for 'chain 'p' and resid 78 through 80' Processing helix chain 'p' and resid 116 through 120 Processing helix chain 'p' and resid 121 through 139 Processing helix chain 'p' and resid 142 through 147 removed outlier: 3.792A pdb=" N LYS p 147 " --> pdb=" O GLY p 144 " (cutoff:3.500A) Processing helix chain 'p' and resid 157 through 160 Processing helix chain 'p' and resid 210 through 226 Processing helix chain 'p' and resid 227 through 233 Processing helix chain 'q' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS q 23 " --> pdb=" O LYS q 19 " (cutoff:3.500A) Processing helix chain 'q' and resid 39 through 49 Processing helix chain 'q' and resid 49 through 56 Processing helix chain 'q' and resid 62 through 77 Processing helix chain 'q' and resid 78 through 80 No H-bonds generated for 'chain 'q' and resid 78 through 80' Processing helix chain 'q' and resid 116 through 120 Processing helix chain 'q' and resid 121 through 139 Processing helix chain 'q' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS q 147 " --> pdb=" O GLY q 144 " (cutoff:3.500A) Processing helix chain 'q' and resid 157 through 160 Processing helix chain 'q' and resid 210 through 226 Processing helix chain 'q' and resid 227 through 233 Processing helix chain 'r' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS r 23 " --> pdb=" O LYS r 19 " (cutoff:3.500A) Processing helix chain 'r' and resid 39 through 49 Processing helix chain 'r' and resid 49 through 56 Processing helix chain 'r' and resid 62 through 77 Processing helix chain 'r' and resid 78 through 80 No H-bonds generated for 'chain 'r' and resid 78 through 80' Processing helix chain 'r' and resid 116 through 120 Processing helix chain 'r' and resid 121 through 139 Processing helix chain 'r' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS r 147 " --> pdb=" O GLY r 144 " (cutoff:3.500A) Processing helix chain 'r' and resid 157 through 160 Processing helix chain 'r' and resid 210 through 226 Processing helix chain 'r' and resid 227 through 233 Processing helix chain 's' and resid 13 through 25 removed outlier: 4.047A pdb=" N HIS s 23 " --> pdb=" O LYS s 19 " (cutoff:3.500A) Processing helix chain 's' and resid 39 through 49 Processing helix chain 's' and resid 49 through 56 Processing helix chain 's' and resid 62 through 77 Processing helix chain 's' and resid 78 through 80 No H-bonds generated for 'chain 's' and resid 78 through 80' Processing helix chain 's' and resid 116 through 120 Processing helix chain 's' and resid 121 through 139 Processing helix chain 's' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS s 147 " --> pdb=" O GLY s 144 " (cutoff:3.500A) Processing helix chain 's' and resid 157 through 160 Processing helix chain 's' and resid 210 through 226 Processing helix chain 's' and resid 227 through 233 Processing helix chain 't' and resid 13 through 25 removed outlier: 4.047A pdb=" N HIS t 23 " --> pdb=" O LYS t 19 " (cutoff:3.500A) Processing helix chain 't' and resid 39 through 49 Processing helix chain 't' and resid 49 through 56 Processing helix chain 't' and resid 62 through 77 Processing helix chain 't' and resid 78 through 80 No H-bonds generated for 'chain 't' and resid 78 through 80' Processing helix chain 't' and resid 116 through 120 Processing helix chain 't' and resid 121 through 139 Processing helix chain 't' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS t 147 " --> pdb=" O GLY t 144 " (cutoff:3.500A) Processing helix chain 't' and resid 157 through 160 Processing helix chain 't' and resid 210 through 226 Processing helix chain 't' and resid 227 through 233 Processing helix chain 'u' and resid 13 through 25 removed outlier: 4.045A pdb=" N HIS u 23 " --> pdb=" O LYS u 19 " (cutoff:3.500A) Processing helix chain 'u' and resid 39 through 49 Processing helix chain 'u' and resid 49 through 56 Processing helix chain 'u' and resid 62 through 77 Processing helix chain 'u' and resid 78 through 80 No H-bonds generated for 'chain 'u' and resid 78 through 80' Processing helix chain 'u' and resid 116 through 120 Processing helix chain 'u' and resid 121 through 139 Processing helix chain 'u' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS u 147 " --> pdb=" O GLY u 144 " (cutoff:3.500A) Processing helix chain 'u' and resid 157 through 160 Processing helix chain 'u' and resid 210 through 226 Processing helix chain 'u' and resid 227 through 233 Processing helix chain 'v' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS v 23 " --> pdb=" O LYS v 19 " (cutoff:3.500A) Processing helix chain 'v' and resid 39 through 49 Processing helix chain 'v' and resid 49 through 56 Processing helix chain 'v' and resid 62 through 77 Processing helix chain 'v' and resid 78 through 80 No H-bonds generated for 'chain 'v' and resid 78 through 80' Processing helix chain 'v' and resid 116 through 120 Processing helix chain 'v' and resid 121 through 139 Processing helix chain 'v' and resid 142 through 147 removed outlier: 3.792A pdb=" N LYS v 147 " --> pdb=" O GLY v 144 " (cutoff:3.500A) Processing helix chain 'v' and resid 157 through 160 Processing helix chain 'v' and resid 210 through 226 Processing helix chain 'v' and resid 227 through 233 Processing helix chain 'w' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS w 23 " --> pdb=" O LYS w 19 " (cutoff:3.500A) Processing helix chain 'w' and resid 39 through 49 Processing helix chain 'w' and resid 49 through 56 Processing helix chain 'w' and resid 62 through 77 Processing helix chain 'w' and resid 78 through 80 No H-bonds generated for 'chain 'w' and resid 78 through 80' Processing helix chain 'w' and resid 116 through 120 Processing helix chain 'w' and resid 121 through 139 Processing helix chain 'w' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS w 147 " --> pdb=" O GLY w 144 " (cutoff:3.500A) Processing helix chain 'w' and resid 157 through 160 Processing helix chain 'w' and resid 210 through 226 Processing helix chain 'w' and resid 227 through 233 Processing helix chain 'x' and resid 13 through 25 removed outlier: 4.046A pdb=" N HIS x 23 " --> pdb=" O LYS x 19 " (cutoff:3.500A) Processing helix chain 'x' and resid 39 through 49 Processing helix chain 'x' and resid 49 through 56 Processing helix chain 'x' and resid 62 through 77 Processing helix chain 'x' and resid 78 through 80 No H-bonds generated for 'chain 'x' and resid 78 through 80' Processing helix chain 'x' and resid 116 through 120 Processing helix chain 'x' and resid 121 through 139 Processing helix chain 'x' and resid 142 through 147 removed outlier: 3.791A pdb=" N LYS x 147 " --> pdb=" O GLY x 144 " (cutoff:3.500A) Processing helix chain 'x' and resid 157 through 160 Processing helix chain 'x' and resid 210 through 226 Processing helix chain 'x' and resid 227 through 233 Processing sheet with id= 1, first strand: chain 'A' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU A 191 " --> pdb=" O VAL A 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL A 187 " --> pdb=" O GLU A 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL A 193 " --> pdb=" O PRO A 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA A 195 " --> pdb=" O GLU A 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU A 183 " --> pdb=" O ALA A 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET A 197 " --> pdb=" O ILE A 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE A 181 " --> pdb=" O MET A 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA A 199 " --> pdb=" O GLY A 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR A 152 " --> pdb=" O LEU A 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE A 178 " --> pdb=" O THR A 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR A 154 " --> pdb=" O ILE A 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG A 180 " --> pdb=" O THR A 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY A 100 " --> pdb=" O ILE A 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN A 155 " --> pdb=" O GLY A 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA A 102 " --> pdb=" O ASN A 155 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU A 191 " --> pdb=" O VAL A 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL A 187 " --> pdb=" O GLU A 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL A 193 " --> pdb=" O PRO A 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA A 195 " --> pdb=" O GLU A 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU A 183 " --> pdb=" O ALA A 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET A 197 " --> pdb=" O ILE A 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE A 181 " --> pdb=" O MET A 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA A 199 " --> pdb=" O GLY A 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR A 152 " --> pdb=" O LEU A 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE A 178 " --> pdb=" O THR A 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR A 154 " --> pdb=" O ILE A 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG A 180 " --> pdb=" O THR A 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY A 100 " --> pdb=" O ILE A 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN A 155 " --> pdb=" O GLY A 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA A 102 " --> pdb=" O ASN A 155 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 82 through 84 Processing sheet with id= 4, first strand: chain 'B' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU B 191 " --> pdb=" O VAL B 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL B 187 " --> pdb=" O GLU B 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL B 193 " --> pdb=" O PRO B 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA B 195 " --> pdb=" O GLU B 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU B 183 " --> pdb=" O ALA B 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET B 197 " --> pdb=" O ILE B 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE B 181 " --> pdb=" O MET B 197 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N ALA B 199 " --> pdb=" O GLY B 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR B 152 " --> pdb=" O LEU B 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE B 178 " --> pdb=" O THR B 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR B 154 " --> pdb=" O ILE B 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG B 180 " --> pdb=" O THR B 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY B 100 " --> pdb=" O ILE B 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN B 155 " --> pdb=" O GLY B 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA B 102 " --> pdb=" O ASN B 155 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'B' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU B 191 " --> pdb=" O VAL B 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL B 187 " --> pdb=" O GLU B 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL B 193 " --> pdb=" O PRO B 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA B 195 " --> pdb=" O GLU B 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU B 183 " --> pdb=" O ALA B 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET B 197 " --> pdb=" O ILE B 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE B 181 " --> pdb=" O MET B 197 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N ALA B 199 " --> pdb=" O GLY B 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR B 152 " --> pdb=" O LEU B 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE B 178 " --> pdb=" O THR B 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR B 154 " --> pdb=" O ILE B 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG B 180 " --> pdb=" O THR B 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY B 100 " --> pdb=" O ILE B 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN B 155 " --> pdb=" O GLY B 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA B 102 " --> pdb=" O ASN B 155 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'B' and resid 82 through 84 Processing sheet with id= 7, first strand: chain 'C' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU C 191 " --> pdb=" O VAL C 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL C 187 " --> pdb=" O GLU C 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL C 193 " --> pdb=" O PRO C 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA C 195 " --> pdb=" O GLU C 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU C 183 " --> pdb=" O ALA C 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET C 197 " --> pdb=" O ILE C 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE C 181 " --> pdb=" O MET C 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA C 199 " --> pdb=" O GLY C 179 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N THR C 152 " --> pdb=" O LEU C 176 " (cutoff:3.500A) removed outlier: 7.846A pdb=" N ILE C 178 " --> pdb=" O THR C 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR C 154 " --> pdb=" O ILE C 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG C 180 " --> pdb=" O THR C 154 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N GLY C 100 " --> pdb=" O ILE C 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN C 155 " --> pdb=" O GLY C 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA C 102 " --> pdb=" O ASN C 155 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'C' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU C 191 " --> pdb=" O VAL C 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL C 187 " --> pdb=" O GLU C 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL C 193 " --> pdb=" O PRO C 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA C 195 " --> pdb=" O GLU C 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU C 183 " --> pdb=" O ALA C 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET C 197 " --> pdb=" O ILE C 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE C 181 " --> pdb=" O MET C 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA C 199 " --> pdb=" O GLY C 179 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N THR C 152 " --> pdb=" O LEU C 176 " (cutoff:3.500A) removed outlier: 7.846A pdb=" N ILE C 178 " --> pdb=" O THR C 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR C 154 " --> pdb=" O ILE C 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG C 180 " --> pdb=" O THR C 154 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N GLY C 100 " --> pdb=" O ILE C 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN C 155 " --> pdb=" O GLY C 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA C 102 " --> pdb=" O ASN C 155 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'C' and resid 82 through 84 Processing sheet with id= 10, first strand: chain 'D' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU D 191 " --> pdb=" O VAL D 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL D 187 " --> pdb=" O GLU D 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL D 193 " --> pdb=" O PRO D 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA D 195 " --> pdb=" O GLU D 183 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLU D 183 " --> pdb=" O ALA D 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET D 197 " --> pdb=" O ILE D 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE D 181 " --> pdb=" O MET D 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA D 199 " --> pdb=" O GLY D 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR D 152 " --> pdb=" O LEU D 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE D 178 " --> pdb=" O THR D 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR D 154 " --> pdb=" O ILE D 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG D 180 " --> pdb=" O THR D 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY D 100 " --> pdb=" O ILE D 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN D 155 " --> pdb=" O GLY D 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA D 102 " --> pdb=" O ASN D 155 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'D' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU D 191 " --> pdb=" O VAL D 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL D 187 " --> pdb=" O GLU D 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL D 193 " --> pdb=" O PRO D 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA D 195 " --> pdb=" O GLU D 183 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLU D 183 " --> pdb=" O ALA D 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET D 197 " --> pdb=" O ILE D 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE D 181 " --> pdb=" O MET D 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA D 199 " --> pdb=" O GLY D 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR D 152 " --> pdb=" O LEU D 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE D 178 " --> pdb=" O THR D 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR D 154 " --> pdb=" O ILE D 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG D 180 " --> pdb=" O THR D 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY D 100 " --> pdb=" O ILE D 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN D 155 " --> pdb=" O GLY D 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA D 102 " --> pdb=" O ASN D 155 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'D' and resid 82 through 84 Processing sheet with id= 13, first strand: chain 'E' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU E 191 " --> pdb=" O VAL E 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL E 187 " --> pdb=" O GLU E 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL E 193 " --> pdb=" O PRO E 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA E 195 " --> pdb=" O GLU E 183 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N GLU E 183 " --> pdb=" O ALA E 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET E 197 " --> pdb=" O ILE E 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE E 181 " --> pdb=" O MET E 197 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N ALA E 199 " --> pdb=" O GLY E 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR E 152 " --> pdb=" O LEU E 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE E 178 " --> pdb=" O THR E 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR E 154 " --> pdb=" O ILE E 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG E 180 " --> pdb=" O THR E 154 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N GLY E 100 " --> pdb=" O ILE E 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN E 155 " --> pdb=" O GLY E 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA E 102 " --> pdb=" O ASN E 155 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'E' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU E 191 " --> pdb=" O VAL E 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL E 187 " --> pdb=" O GLU E 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL E 193 " --> pdb=" O PRO E 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA E 195 " --> pdb=" O GLU E 183 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N GLU E 183 " --> pdb=" O ALA E 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET E 197 " --> pdb=" O ILE E 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE E 181 " --> pdb=" O MET E 197 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N ALA E 199 " --> pdb=" O GLY E 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR E 152 " --> pdb=" O LEU E 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE E 178 " --> pdb=" O THR E 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR E 154 " --> pdb=" O ILE E 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG E 180 " --> pdb=" O THR E 154 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N GLY E 100 " --> pdb=" O ILE E 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN E 155 " --> pdb=" O GLY E 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA E 102 " --> pdb=" O ASN E 155 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'E' and resid 82 through 84 Processing sheet with id= 16, first strand: chain 'F' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU F 191 " --> pdb=" O VAL F 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL F 187 " --> pdb=" O GLU F 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL F 193 " --> pdb=" O PRO F 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA F 195 " --> pdb=" O GLU F 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU F 183 " --> pdb=" O ALA F 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET F 197 " --> pdb=" O ILE F 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE F 181 " --> pdb=" O MET F 197 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N ALA F 199 " --> pdb=" O GLY F 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR F 152 " --> pdb=" O LEU F 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE F 178 " --> pdb=" O THR F 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR F 154 " --> pdb=" O ILE F 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG F 180 " --> pdb=" O THR F 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY F 100 " --> pdb=" O ILE F 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN F 155 " --> pdb=" O GLY F 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA F 102 " --> pdb=" O ASN F 155 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'F' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU F 191 " --> pdb=" O VAL F 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL F 187 " --> pdb=" O GLU F 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL F 193 " --> pdb=" O PRO F 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA F 195 " --> pdb=" O GLU F 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU F 183 " --> pdb=" O ALA F 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET F 197 " --> pdb=" O ILE F 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE F 181 " --> pdb=" O MET F 197 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N ALA F 199 " --> pdb=" O GLY F 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR F 152 " --> pdb=" O LEU F 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE F 178 " --> pdb=" O THR F 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR F 154 " --> pdb=" O ILE F 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG F 180 " --> pdb=" O THR F 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY F 100 " --> pdb=" O ILE F 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN F 155 " --> pdb=" O GLY F 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA F 102 " --> pdb=" O ASN F 155 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'F' and resid 82 through 84 Processing sheet with id= 19, first strand: chain 'G' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU G 191 " --> pdb=" O VAL G 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL G 187 " --> pdb=" O GLU G 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL G 193 " --> pdb=" O PRO G 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA G 195 " --> pdb=" O GLU G 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU G 183 " --> pdb=" O ALA G 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET G 197 " --> pdb=" O ILE G 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE G 181 " --> pdb=" O MET G 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA G 199 " --> pdb=" O GLY G 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR G 152 " --> pdb=" O LEU G 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE G 178 " --> pdb=" O THR G 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR G 154 " --> pdb=" O ILE G 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG G 180 " --> pdb=" O THR G 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY G 100 " --> pdb=" O ILE G 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN G 155 " --> pdb=" O GLY G 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA G 102 " --> pdb=" O ASN G 155 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'G' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU G 191 " --> pdb=" O VAL G 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL G 187 " --> pdb=" O GLU G 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL G 193 " --> pdb=" O PRO G 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA G 195 " --> pdb=" O GLU G 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU G 183 " --> pdb=" O ALA G 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET G 197 " --> pdb=" O ILE G 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE G 181 " --> pdb=" O MET G 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA G 199 " --> pdb=" O GLY G 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR G 152 " --> pdb=" O LEU G 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE G 178 " --> pdb=" O THR G 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR G 154 " --> pdb=" O ILE G 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG G 180 " --> pdb=" O THR G 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY G 100 " --> pdb=" O ILE G 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN G 155 " --> pdb=" O GLY G 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA G 102 " --> pdb=" O ASN G 155 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'G' and resid 82 through 84 Processing sheet with id= 22, first strand: chain 'H' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU H 191 " --> pdb=" O VAL H 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL H 187 " --> pdb=" O GLU H 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL H 193 " --> pdb=" O PRO H 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA H 195 " --> pdb=" O GLU H 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU H 183 " --> pdb=" O ALA H 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET H 197 " --> pdb=" O ILE H 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE H 181 " --> pdb=" O MET H 197 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N ALA H 199 " --> pdb=" O GLY H 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR H 152 " --> pdb=" O LEU H 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE H 178 " --> pdb=" O THR H 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR H 154 " --> pdb=" O ILE H 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG H 180 " --> pdb=" O THR H 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY H 100 " --> pdb=" O ILE H 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN H 155 " --> pdb=" O GLY H 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA H 102 " --> pdb=" O ASN H 155 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'H' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU H 191 " --> pdb=" O VAL H 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL H 187 " --> pdb=" O GLU H 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL H 193 " --> pdb=" O PRO H 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA H 195 " --> pdb=" O GLU H 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU H 183 " --> pdb=" O ALA H 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET H 197 " --> pdb=" O ILE H 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE H 181 " --> pdb=" O MET H 197 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N ALA H 199 " --> pdb=" O GLY H 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR H 152 " --> pdb=" O LEU H 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE H 178 " --> pdb=" O THR H 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR H 154 " --> pdb=" O ILE H 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG H 180 " --> pdb=" O THR H 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY H 100 " --> pdb=" O ILE H 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN H 155 " --> pdb=" O GLY H 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA H 102 " --> pdb=" O ASN H 155 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'H' and resid 82 through 84 Processing sheet with id= 25, first strand: chain 'I' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU I 191 " --> pdb=" O VAL I 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL I 187 " --> pdb=" O GLU I 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL I 193 " --> pdb=" O PRO I 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA I 195 " --> pdb=" O GLU I 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU I 183 " --> pdb=" O ALA I 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET I 197 " --> pdb=" O ILE I 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE I 181 " --> pdb=" O MET I 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA I 199 " --> pdb=" O GLY I 179 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N THR I 152 " --> pdb=" O LEU I 176 " (cutoff:3.500A) removed outlier: 7.846A pdb=" N ILE I 178 " --> pdb=" O THR I 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR I 154 " --> pdb=" O ILE I 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG I 180 " --> pdb=" O THR I 154 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N GLY I 100 " --> pdb=" O ILE I 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN I 155 " --> pdb=" O GLY I 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA I 102 " --> pdb=" O ASN I 155 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'I' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU I 191 " --> pdb=" O VAL I 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL I 187 " --> pdb=" O GLU I 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL I 193 " --> pdb=" O PRO I 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA I 195 " --> pdb=" O GLU I 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU I 183 " --> pdb=" O ALA I 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET I 197 " --> pdb=" O ILE I 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE I 181 " --> pdb=" O MET I 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA I 199 " --> pdb=" O GLY I 179 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N THR I 152 " --> pdb=" O LEU I 176 " (cutoff:3.500A) removed outlier: 7.846A pdb=" N ILE I 178 " --> pdb=" O THR I 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR I 154 " --> pdb=" O ILE I 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG I 180 " --> pdb=" O THR I 154 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N GLY I 100 " --> pdb=" O ILE I 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN I 155 " --> pdb=" O GLY I 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA I 102 " --> pdb=" O ASN I 155 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'I' and resid 82 through 84 Processing sheet with id= 28, first strand: chain 'J' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU J 191 " --> pdb=" O VAL J 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL J 187 " --> pdb=" O GLU J 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL J 193 " --> pdb=" O PRO J 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA J 195 " --> pdb=" O GLU J 183 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLU J 183 " --> pdb=" O ALA J 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET J 197 " --> pdb=" O ILE J 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE J 181 " --> pdb=" O MET J 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA J 199 " --> pdb=" O GLY J 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR J 152 " --> pdb=" O LEU J 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE J 178 " --> pdb=" O THR J 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR J 154 " --> pdb=" O ILE J 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG J 180 " --> pdb=" O THR J 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY J 100 " --> pdb=" O ILE J 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN J 155 " --> pdb=" O GLY J 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA J 102 " --> pdb=" O ASN J 155 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'J' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU J 191 " --> pdb=" O VAL J 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL J 187 " --> pdb=" O GLU J 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL J 193 " --> pdb=" O PRO J 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA J 195 " --> pdb=" O GLU J 183 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLU J 183 " --> pdb=" O ALA J 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET J 197 " --> pdb=" O ILE J 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE J 181 " --> pdb=" O MET J 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA J 199 " --> pdb=" O GLY J 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR J 152 " --> pdb=" O LEU J 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE J 178 " --> pdb=" O THR J 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR J 154 " --> pdb=" O ILE J 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG J 180 " --> pdb=" O THR J 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY J 100 " --> pdb=" O ILE J 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN J 155 " --> pdb=" O GLY J 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA J 102 " --> pdb=" O ASN J 155 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'J' and resid 82 through 84 Processing sheet with id= 31, first strand: chain 'K' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU K 191 " --> pdb=" O VAL K 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL K 187 " --> pdb=" O GLU K 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL K 193 " --> pdb=" O PRO K 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA K 195 " --> pdb=" O GLU K 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU K 183 " --> pdb=" O ALA K 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET K 197 " --> pdb=" O ILE K 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE K 181 " --> pdb=" O MET K 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA K 199 " --> pdb=" O GLY K 179 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N THR K 152 " --> pdb=" O LEU K 176 " (cutoff:3.500A) removed outlier: 7.846A pdb=" N ILE K 178 " --> pdb=" O THR K 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR K 154 " --> pdb=" O ILE K 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG K 180 " --> pdb=" O THR K 154 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N GLY K 100 " --> pdb=" O ILE K 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN K 155 " --> pdb=" O GLY K 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA K 102 " --> pdb=" O ASN K 155 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'K' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU K 191 " --> pdb=" O VAL K 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL K 187 " --> pdb=" O GLU K 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL K 193 " --> pdb=" O PRO K 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA K 195 " --> pdb=" O GLU K 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU K 183 " --> pdb=" O ALA K 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET K 197 " --> pdb=" O ILE K 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE K 181 " --> pdb=" O MET K 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA K 199 " --> pdb=" O GLY K 179 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N THR K 152 " --> pdb=" O LEU K 176 " (cutoff:3.500A) removed outlier: 7.846A pdb=" N ILE K 178 " --> pdb=" O THR K 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR K 154 " --> pdb=" O ILE K 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG K 180 " --> pdb=" O THR K 154 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N GLY K 100 " --> pdb=" O ILE K 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN K 155 " --> pdb=" O GLY K 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA K 102 " --> pdb=" O ASN K 155 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'K' and resid 82 through 84 Processing sheet with id= 34, first strand: chain 'L' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU L 191 " --> pdb=" O VAL L 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL L 187 " --> pdb=" O GLU L 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL L 193 " --> pdb=" O PRO L 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA L 195 " --> pdb=" O GLU L 183 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLU L 183 " --> pdb=" O ALA L 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET L 197 " --> pdb=" O ILE L 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE L 181 " --> pdb=" O MET L 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA L 199 " --> pdb=" O GLY L 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR L 152 " --> pdb=" O LEU L 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE L 178 " --> pdb=" O THR L 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR L 154 " --> pdb=" O ILE L 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG L 180 " --> pdb=" O THR L 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY L 100 " --> pdb=" O ILE L 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN L 155 " --> pdb=" O GLY L 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA L 102 " --> pdb=" O ASN L 155 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'L' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU L 191 " --> pdb=" O VAL L 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL L 187 " --> pdb=" O GLU L 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL L 193 " --> pdb=" O PRO L 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA L 195 " --> pdb=" O GLU L 183 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLU L 183 " --> pdb=" O ALA L 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET L 197 " --> pdb=" O ILE L 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE L 181 " --> pdb=" O MET L 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA L 199 " --> pdb=" O GLY L 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR L 152 " --> pdb=" O LEU L 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE L 178 " --> pdb=" O THR L 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR L 154 " --> pdb=" O ILE L 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG L 180 " --> pdb=" O THR L 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY L 100 " --> pdb=" O ILE L 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN L 155 " --> pdb=" O GLY L 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA L 102 " --> pdb=" O ASN L 155 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'L' and resid 82 through 84 Processing sheet with id= 37, first strand: chain 'M' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU M 191 " --> pdb=" O VAL M 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL M 187 " --> pdb=" O GLU M 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL M 193 " --> pdb=" O PRO M 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA M 195 " --> pdb=" O GLU M 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU M 183 " --> pdb=" O ALA M 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET M 197 " --> pdb=" O ILE M 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE M 181 " --> pdb=" O MET M 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA M 199 " --> pdb=" O GLY M 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR M 152 " --> pdb=" O LEU M 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE M 178 " --> pdb=" O THR M 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR M 154 " --> pdb=" O ILE M 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG M 180 " --> pdb=" O THR M 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY M 100 " --> pdb=" O ILE M 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN M 155 " --> pdb=" O GLY M 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA M 102 " --> pdb=" O ASN M 155 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'M' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU M 191 " --> pdb=" O VAL M 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL M 187 " --> pdb=" O GLU M 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL M 193 " --> pdb=" O PRO M 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA M 195 " --> pdb=" O GLU M 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU M 183 " --> pdb=" O ALA M 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET M 197 " --> pdb=" O ILE M 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE M 181 " --> pdb=" O MET M 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA M 199 " --> pdb=" O GLY M 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR M 152 " --> pdb=" O LEU M 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE M 178 " --> pdb=" O THR M 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR M 154 " --> pdb=" O ILE M 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG M 180 " --> pdb=" O THR M 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY M 100 " --> pdb=" O ILE M 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN M 155 " --> pdb=" O GLY M 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA M 102 " --> pdb=" O ASN M 155 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'M' and resid 82 through 84 Processing sheet with id= 40, first strand: chain 'N' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU N 191 " --> pdb=" O VAL N 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL N 187 " --> pdb=" O GLU N 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL N 193 " --> pdb=" O PRO N 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA N 195 " --> pdb=" O GLU N 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU N 183 " --> pdb=" O ALA N 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET N 197 " --> pdb=" O ILE N 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE N 181 " --> pdb=" O MET N 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA N 199 " --> pdb=" O GLY N 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR N 152 " --> pdb=" O LEU N 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE N 178 " --> pdb=" O THR N 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR N 154 " --> pdb=" O ILE N 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG N 180 " --> pdb=" O THR N 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY N 100 " --> pdb=" O ILE N 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN N 155 " --> pdb=" O GLY N 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA N 102 " --> pdb=" O ASN N 155 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'N' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU N 191 " --> pdb=" O VAL N 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL N 187 " --> pdb=" O GLU N 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL N 193 " --> pdb=" O PRO N 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA N 195 " --> pdb=" O GLU N 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU N 183 " --> pdb=" O ALA N 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET N 197 " --> pdb=" O ILE N 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE N 181 " --> pdb=" O MET N 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA N 199 " --> pdb=" O GLY N 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR N 152 " --> pdb=" O LEU N 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE N 178 " --> pdb=" O THR N 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR N 154 " --> pdb=" O ILE N 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG N 180 " --> pdb=" O THR N 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY N 100 " --> pdb=" O ILE N 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN N 155 " --> pdb=" O GLY N 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA N 102 " --> pdb=" O ASN N 155 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'N' and resid 82 through 84 Processing sheet with id= 43, first strand: chain 'O' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU O 191 " --> pdb=" O VAL O 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL O 187 " --> pdb=" O GLU O 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL O 193 " --> pdb=" O PRO O 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA O 195 " --> pdb=" O GLU O 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU O 183 " --> pdb=" O ALA O 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET O 197 " --> pdb=" O ILE O 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE O 181 " --> pdb=" O MET O 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA O 199 " --> pdb=" O GLY O 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR O 152 " --> pdb=" O LEU O 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE O 178 " --> pdb=" O THR O 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR O 154 " --> pdb=" O ILE O 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG O 180 " --> pdb=" O THR O 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY O 100 " --> pdb=" O ILE O 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN O 155 " --> pdb=" O GLY O 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA O 102 " --> pdb=" O ASN O 155 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'O' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU O 191 " --> pdb=" O VAL O 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL O 187 " --> pdb=" O GLU O 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL O 193 " --> pdb=" O PRO O 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA O 195 " --> pdb=" O GLU O 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU O 183 " --> pdb=" O ALA O 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET O 197 " --> pdb=" O ILE O 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE O 181 " --> pdb=" O MET O 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA O 199 " --> pdb=" O GLY O 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR O 152 " --> pdb=" O LEU O 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE O 178 " --> pdb=" O THR O 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR O 154 " --> pdb=" O ILE O 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG O 180 " --> pdb=" O THR O 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY O 100 " --> pdb=" O ILE O 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN O 155 " --> pdb=" O GLY O 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA O 102 " --> pdb=" O ASN O 155 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'O' and resid 82 through 84 Processing sheet with id= 46, first strand: chain 'P' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU P 191 " --> pdb=" O VAL P 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL P 187 " --> pdb=" O GLU P 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL P 193 " --> pdb=" O PRO P 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA P 195 " --> pdb=" O GLU P 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU P 183 " --> pdb=" O ALA P 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET P 197 " --> pdb=" O ILE P 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE P 181 " --> pdb=" O MET P 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA P 199 " --> pdb=" O GLY P 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR P 152 " --> pdb=" O LEU P 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE P 178 " --> pdb=" O THR P 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR P 154 " --> pdb=" O ILE P 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG P 180 " --> pdb=" O THR P 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY P 100 " --> pdb=" O ILE P 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN P 155 " --> pdb=" O GLY P 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA P 102 " --> pdb=" O ASN P 155 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'P' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU P 191 " --> pdb=" O VAL P 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL P 187 " --> pdb=" O GLU P 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL P 193 " --> pdb=" O PRO P 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA P 195 " --> pdb=" O GLU P 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU P 183 " --> pdb=" O ALA P 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET P 197 " --> pdb=" O ILE P 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE P 181 " --> pdb=" O MET P 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA P 199 " --> pdb=" O GLY P 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR P 152 " --> pdb=" O LEU P 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE P 178 " --> pdb=" O THR P 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR P 154 " --> pdb=" O ILE P 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG P 180 " --> pdb=" O THR P 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY P 100 " --> pdb=" O ILE P 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN P 155 " --> pdb=" O GLY P 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA P 102 " --> pdb=" O ASN P 155 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'P' and resid 82 through 84 Processing sheet with id= 49, first strand: chain 'Q' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU Q 191 " --> pdb=" O VAL Q 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL Q 187 " --> pdb=" O GLU Q 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL Q 193 " --> pdb=" O PRO Q 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA Q 195 " --> pdb=" O GLU Q 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU Q 183 " --> pdb=" O ALA Q 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET Q 197 " --> pdb=" O ILE Q 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE Q 181 " --> pdb=" O MET Q 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA Q 199 " --> pdb=" O GLY Q 179 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N THR Q 152 " --> pdb=" O LEU Q 176 " (cutoff:3.500A) removed outlier: 7.846A pdb=" N ILE Q 178 " --> pdb=" O THR Q 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR Q 154 " --> pdb=" O ILE Q 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG Q 180 " --> pdb=" O THR Q 154 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N GLY Q 100 " --> pdb=" O ILE Q 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN Q 155 " --> pdb=" O GLY Q 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA Q 102 " --> pdb=" O ASN Q 155 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'Q' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU Q 191 " --> pdb=" O VAL Q 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL Q 187 " --> pdb=" O GLU Q 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL Q 193 " --> pdb=" O PRO Q 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA Q 195 " --> pdb=" O GLU Q 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU Q 183 " --> pdb=" O ALA Q 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET Q 197 " --> pdb=" O ILE Q 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE Q 181 " --> pdb=" O MET Q 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA Q 199 " --> pdb=" O GLY Q 179 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N THR Q 152 " --> pdb=" O LEU Q 176 " (cutoff:3.500A) removed outlier: 7.846A pdb=" N ILE Q 178 " --> pdb=" O THR Q 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR Q 154 " --> pdb=" O ILE Q 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG Q 180 " --> pdb=" O THR Q 154 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N GLY Q 100 " --> pdb=" O ILE Q 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN Q 155 " --> pdb=" O GLY Q 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA Q 102 " --> pdb=" O ASN Q 155 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'Q' and resid 82 through 84 Processing sheet with id= 52, first strand: chain 'R' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU R 191 " --> pdb=" O VAL R 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL R 187 " --> pdb=" O GLU R 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL R 193 " --> pdb=" O PRO R 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA R 195 " --> pdb=" O GLU R 183 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLU R 183 " --> pdb=" O ALA R 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET R 197 " --> pdb=" O ILE R 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE R 181 " --> pdb=" O MET R 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA R 199 " --> pdb=" O GLY R 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR R 152 " --> pdb=" O LEU R 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE R 178 " --> pdb=" O THR R 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR R 154 " --> pdb=" O ILE R 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG R 180 " --> pdb=" O THR R 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY R 100 " --> pdb=" O ILE R 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN R 155 " --> pdb=" O GLY R 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA R 102 " --> pdb=" O ASN R 155 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'R' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU R 191 " --> pdb=" O VAL R 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL R 187 " --> pdb=" O GLU R 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL R 193 " --> pdb=" O PRO R 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA R 195 " --> pdb=" O GLU R 183 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLU R 183 " --> pdb=" O ALA R 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET R 197 " --> pdb=" O ILE R 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE R 181 " --> pdb=" O MET R 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA R 199 " --> pdb=" O GLY R 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR R 152 " --> pdb=" O LEU R 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE R 178 " --> pdb=" O THR R 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR R 154 " --> pdb=" O ILE R 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG R 180 " --> pdb=" O THR R 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY R 100 " --> pdb=" O ILE R 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN R 155 " --> pdb=" O GLY R 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA R 102 " --> pdb=" O ASN R 155 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'R' and resid 82 through 84 Processing sheet with id= 55, first strand: chain 'S' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU S 191 " --> pdb=" O VAL S 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL S 187 " --> pdb=" O GLU S 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL S 193 " --> pdb=" O PRO S 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA S 195 " --> pdb=" O GLU S 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU S 183 " --> pdb=" O ALA S 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET S 197 " --> pdb=" O ILE S 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE S 181 " --> pdb=" O MET S 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA S 199 " --> pdb=" O GLY S 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR S 152 " --> pdb=" O LEU S 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE S 178 " --> pdb=" O THR S 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR S 154 " --> pdb=" O ILE S 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG S 180 " --> pdb=" O THR S 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY S 100 " --> pdb=" O ILE S 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN S 155 " --> pdb=" O GLY S 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA S 102 " --> pdb=" O ASN S 155 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'S' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU S 191 " --> pdb=" O VAL S 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL S 187 " --> pdb=" O GLU S 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL S 193 " --> pdb=" O PRO S 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA S 195 " --> pdb=" O GLU S 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU S 183 " --> pdb=" O ALA S 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET S 197 " --> pdb=" O ILE S 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE S 181 " --> pdb=" O MET S 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA S 199 " --> pdb=" O GLY S 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR S 152 " --> pdb=" O LEU S 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE S 178 " --> pdb=" O THR S 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR S 154 " --> pdb=" O ILE S 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG S 180 " --> pdb=" O THR S 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY S 100 " --> pdb=" O ILE S 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN S 155 " --> pdb=" O GLY S 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA S 102 " --> pdb=" O ASN S 155 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'S' and resid 82 through 84 Processing sheet with id= 58, first strand: chain 'T' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU T 191 " --> pdb=" O VAL T 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL T 187 " --> pdb=" O GLU T 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL T 193 " --> pdb=" O PRO T 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA T 195 " --> pdb=" O GLU T 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU T 183 " --> pdb=" O ALA T 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET T 197 " --> pdb=" O ILE T 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE T 181 " --> pdb=" O MET T 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA T 199 " --> pdb=" O GLY T 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR T 152 " --> pdb=" O LEU T 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE T 178 " --> pdb=" O THR T 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR T 154 " --> pdb=" O ILE T 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG T 180 " --> pdb=" O THR T 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY T 100 " --> pdb=" O ILE T 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN T 155 " --> pdb=" O GLY T 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA T 102 " --> pdb=" O ASN T 155 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'T' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU T 191 " --> pdb=" O VAL T 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL T 187 " --> pdb=" O GLU T 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL T 193 " --> pdb=" O PRO T 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA T 195 " --> pdb=" O GLU T 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU T 183 " --> pdb=" O ALA T 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET T 197 " --> pdb=" O ILE T 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE T 181 " --> pdb=" O MET T 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA T 199 " --> pdb=" O GLY T 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR T 152 " --> pdb=" O LEU T 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE T 178 " --> pdb=" O THR T 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR T 154 " --> pdb=" O ILE T 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG T 180 " --> pdb=" O THR T 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY T 100 " --> pdb=" O ILE T 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN T 155 " --> pdb=" O GLY T 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA T 102 " --> pdb=" O ASN T 155 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'T' and resid 82 through 84 Processing sheet with id= 61, first strand: chain 'U' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU U 191 " --> pdb=" O VAL U 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL U 187 " --> pdb=" O GLU U 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL U 193 " --> pdb=" O PRO U 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA U 195 " --> pdb=" O GLU U 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU U 183 " --> pdb=" O ALA U 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET U 197 " --> pdb=" O ILE U 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE U 181 " --> pdb=" O MET U 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA U 199 " --> pdb=" O GLY U 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR U 152 " --> pdb=" O LEU U 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE U 178 " --> pdb=" O THR U 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR U 154 " --> pdb=" O ILE U 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG U 180 " --> pdb=" O THR U 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY U 100 " --> pdb=" O ILE U 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN U 155 " --> pdb=" O GLY U 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA U 102 " --> pdb=" O ASN U 155 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'U' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU U 191 " --> pdb=" O VAL U 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL U 187 " --> pdb=" O GLU U 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL U 193 " --> pdb=" O PRO U 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA U 195 " --> pdb=" O GLU U 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU U 183 " --> pdb=" O ALA U 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET U 197 " --> pdb=" O ILE U 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE U 181 " --> pdb=" O MET U 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA U 199 " --> pdb=" O GLY U 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR U 152 " --> pdb=" O LEU U 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE U 178 " --> pdb=" O THR U 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR U 154 " --> pdb=" O ILE U 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG U 180 " --> pdb=" O THR U 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY U 100 " --> pdb=" O ILE U 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN U 155 " --> pdb=" O GLY U 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA U 102 " --> pdb=" O ASN U 155 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'U' and resid 82 through 84 Processing sheet with id= 64, first strand: chain 'V' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU V 191 " --> pdb=" O VAL V 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL V 187 " --> pdb=" O GLU V 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL V 193 " --> pdb=" O PRO V 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA V 195 " --> pdb=" O GLU V 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU V 183 " --> pdb=" O ALA V 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET V 197 " --> pdb=" O ILE V 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE V 181 " --> pdb=" O MET V 197 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N ALA V 199 " --> pdb=" O GLY V 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR V 152 " --> pdb=" O LEU V 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE V 178 " --> pdb=" O THR V 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR V 154 " --> pdb=" O ILE V 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG V 180 " --> pdb=" O THR V 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY V 100 " --> pdb=" O ILE V 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN V 155 " --> pdb=" O GLY V 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA V 102 " --> pdb=" O ASN V 155 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'V' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU V 191 " --> pdb=" O VAL V 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL V 187 " --> pdb=" O GLU V 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL V 193 " --> pdb=" O PRO V 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA V 195 " --> pdb=" O GLU V 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU V 183 " --> pdb=" O ALA V 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET V 197 " --> pdb=" O ILE V 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE V 181 " --> pdb=" O MET V 197 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N ALA V 199 " --> pdb=" O GLY V 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR V 152 " --> pdb=" O LEU V 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE V 178 " --> pdb=" O THR V 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR V 154 " --> pdb=" O ILE V 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG V 180 " --> pdb=" O THR V 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY V 100 " --> pdb=" O ILE V 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN V 155 " --> pdb=" O GLY V 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA V 102 " --> pdb=" O ASN V 155 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'V' and resid 82 through 84 Processing sheet with id= 67, first strand: chain 'W' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU W 191 " --> pdb=" O VAL W 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL W 187 " --> pdb=" O GLU W 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL W 193 " --> pdb=" O PRO W 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA W 195 " --> pdb=" O GLU W 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU W 183 " --> pdb=" O ALA W 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET W 197 " --> pdb=" O ILE W 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE W 181 " --> pdb=" O MET W 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA W 199 " --> pdb=" O GLY W 179 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N THR W 152 " --> pdb=" O LEU W 176 " (cutoff:3.500A) removed outlier: 7.846A pdb=" N ILE W 178 " --> pdb=" O THR W 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR W 154 " --> pdb=" O ILE W 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG W 180 " --> pdb=" O THR W 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY W 100 " --> pdb=" O ILE W 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN W 155 " --> pdb=" O GLY W 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA W 102 " --> pdb=" O ASN W 155 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'W' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU W 191 " --> pdb=" O VAL W 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL W 187 " --> pdb=" O GLU W 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL W 193 " --> pdb=" O PRO W 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA W 195 " --> pdb=" O GLU W 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU W 183 " --> pdb=" O ALA W 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET W 197 " --> pdb=" O ILE W 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE W 181 " --> pdb=" O MET W 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA W 199 " --> pdb=" O GLY W 179 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N THR W 152 " --> pdb=" O LEU W 176 " (cutoff:3.500A) removed outlier: 7.846A pdb=" N ILE W 178 " --> pdb=" O THR W 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR W 154 " --> pdb=" O ILE W 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG W 180 " --> pdb=" O THR W 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY W 100 " --> pdb=" O ILE W 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN W 155 " --> pdb=" O GLY W 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA W 102 " --> pdb=" O ASN W 155 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'W' and resid 82 through 84 Processing sheet with id= 70, first strand: chain 'X' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU X 191 " --> pdb=" O VAL X 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL X 187 " --> pdb=" O GLU X 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL X 193 " --> pdb=" O PRO X 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA X 195 " --> pdb=" O GLU X 183 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLU X 183 " --> pdb=" O ALA X 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET X 197 " --> pdb=" O ILE X 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE X 181 " --> pdb=" O MET X 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA X 199 " --> pdb=" O GLY X 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR X 152 " --> pdb=" O LEU X 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE X 178 " --> pdb=" O THR X 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR X 154 " --> pdb=" O ILE X 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG X 180 " --> pdb=" O THR X 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY X 100 " --> pdb=" O ILE X 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN X 155 " --> pdb=" O GLY X 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA X 102 " --> pdb=" O ASN X 155 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'X' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU X 191 " --> pdb=" O VAL X 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL X 187 " --> pdb=" O GLU X 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL X 193 " --> pdb=" O PRO X 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA X 195 " --> pdb=" O GLU X 183 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLU X 183 " --> pdb=" O ALA X 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET X 197 " --> pdb=" O ILE X 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE X 181 " --> pdb=" O MET X 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA X 199 " --> pdb=" O GLY X 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR X 152 " --> pdb=" O LEU X 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE X 178 " --> pdb=" O THR X 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR X 154 " --> pdb=" O ILE X 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG X 180 " --> pdb=" O THR X 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY X 100 " --> pdb=" O ILE X 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN X 155 " --> pdb=" O GLY X 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA X 102 " --> pdb=" O ASN X 155 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'X' and resid 82 through 84 Processing sheet with id= 73, first strand: chain 'Y' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU Y 191 " --> pdb=" O VAL Y 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL Y 187 " --> pdb=" O GLU Y 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL Y 193 " --> pdb=" O PRO Y 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA Y 195 " --> pdb=" O GLU Y 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU Y 183 " --> pdb=" O ALA Y 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET Y 197 " --> pdb=" O ILE Y 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE Y 181 " --> pdb=" O MET Y 197 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N ALA Y 199 " --> pdb=" O GLY Y 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR Y 152 " --> pdb=" O LEU Y 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE Y 178 " --> pdb=" O THR Y 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR Y 154 " --> pdb=" O ILE Y 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG Y 180 " --> pdb=" O THR Y 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY Y 100 " --> pdb=" O ILE Y 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN Y 155 " --> pdb=" O GLY Y 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA Y 102 " --> pdb=" O ASN Y 155 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'Y' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU Y 191 " --> pdb=" O VAL Y 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL Y 187 " --> pdb=" O GLU Y 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL Y 193 " --> pdb=" O PRO Y 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA Y 195 " --> pdb=" O GLU Y 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU Y 183 " --> pdb=" O ALA Y 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET Y 197 " --> pdb=" O ILE Y 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE Y 181 " --> pdb=" O MET Y 197 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N ALA Y 199 " --> pdb=" O GLY Y 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR Y 152 " --> pdb=" O LEU Y 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE Y 178 " --> pdb=" O THR Y 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR Y 154 " --> pdb=" O ILE Y 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG Y 180 " --> pdb=" O THR Y 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY Y 100 " --> pdb=" O ILE Y 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN Y 155 " --> pdb=" O GLY Y 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA Y 102 " --> pdb=" O ASN Y 155 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'Y' and resid 82 through 84 Processing sheet with id= 76, first strand: chain 'Z' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU Z 191 " --> pdb=" O VAL Z 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL Z 187 " --> pdb=" O GLU Z 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL Z 193 " --> pdb=" O PRO Z 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA Z 195 " --> pdb=" O GLU Z 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU Z 183 " --> pdb=" O ALA Z 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET Z 197 " --> pdb=" O ILE Z 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE Z 181 " --> pdb=" O MET Z 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA Z 199 " --> pdb=" O GLY Z 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR Z 152 " --> pdb=" O LEU Z 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE Z 178 " --> pdb=" O THR Z 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR Z 154 " --> pdb=" O ILE Z 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG Z 180 " --> pdb=" O THR Z 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY Z 100 " --> pdb=" O ILE Z 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN Z 155 " --> pdb=" O GLY Z 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA Z 102 " --> pdb=" O ASN Z 155 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'Z' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU Z 191 " --> pdb=" O VAL Z 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL Z 187 " --> pdb=" O GLU Z 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL Z 193 " --> pdb=" O PRO Z 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA Z 195 " --> pdb=" O GLU Z 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU Z 183 " --> pdb=" O ALA Z 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET Z 197 " --> pdb=" O ILE Z 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE Z 181 " --> pdb=" O MET Z 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA Z 199 " --> pdb=" O GLY Z 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR Z 152 " --> pdb=" O LEU Z 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE Z 178 " --> pdb=" O THR Z 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR Z 154 " --> pdb=" O ILE Z 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG Z 180 " --> pdb=" O THR Z 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY Z 100 " --> pdb=" O ILE Z 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN Z 155 " --> pdb=" O GLY Z 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA Z 102 " --> pdb=" O ASN Z 155 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'Z' and resid 82 through 84 Processing sheet with id= 79, first strand: chain '0' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU 0 191 " --> pdb=" O VAL 0 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL 0 187 " --> pdb=" O GLU 0 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL 0 193 " --> pdb=" O PRO 0 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA 0 195 " --> pdb=" O GLU 0 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU 0 183 " --> pdb=" O ALA 0 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET 0 197 " --> pdb=" O ILE 0 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE 0 181 " --> pdb=" O MET 0 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA 0 199 " --> pdb=" O GLY 0 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR 0 152 " --> pdb=" O LEU 0 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE 0 178 " --> pdb=" O THR 0 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR 0 154 " --> pdb=" O ILE 0 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG 0 180 " --> pdb=" O THR 0 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY 0 100 " --> pdb=" O ILE 0 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN 0 155 " --> pdb=" O GLY 0 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA 0 102 " --> pdb=" O ASN 0 155 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain '0' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU 0 191 " --> pdb=" O VAL 0 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL 0 187 " --> pdb=" O GLU 0 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL 0 193 " --> pdb=" O PRO 0 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA 0 195 " --> pdb=" O GLU 0 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU 0 183 " --> pdb=" O ALA 0 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET 0 197 " --> pdb=" O ILE 0 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE 0 181 " --> pdb=" O MET 0 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA 0 199 " --> pdb=" O GLY 0 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR 0 152 " --> pdb=" O LEU 0 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE 0 178 " --> pdb=" O THR 0 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR 0 154 " --> pdb=" O ILE 0 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG 0 180 " --> pdb=" O THR 0 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY 0 100 " --> pdb=" O ILE 0 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN 0 155 " --> pdb=" O GLY 0 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA 0 102 " --> pdb=" O ASN 0 155 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain '0' and resid 82 through 84 Processing sheet with id= 82, first strand: chain '1' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU 1 191 " --> pdb=" O VAL 1 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL 1 187 " --> pdb=" O GLU 1 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL 1 193 " --> pdb=" O PRO 1 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA 1 195 " --> pdb=" O GLU 1 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU 1 183 " --> pdb=" O ALA 1 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET 1 197 " --> pdb=" O ILE 1 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE 1 181 " --> pdb=" O MET 1 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA 1 199 " --> pdb=" O GLY 1 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR 1 152 " --> pdb=" O LEU 1 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE 1 178 " --> pdb=" O THR 1 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR 1 154 " --> pdb=" O ILE 1 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG 1 180 " --> pdb=" O THR 1 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY 1 100 " --> pdb=" O ILE 1 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN 1 155 " --> pdb=" O GLY 1 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA 1 102 " --> pdb=" O ASN 1 155 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain '1' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU 1 191 " --> pdb=" O VAL 1 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL 1 187 " --> pdb=" O GLU 1 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL 1 193 " --> pdb=" O PRO 1 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA 1 195 " --> pdb=" O GLU 1 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU 1 183 " --> pdb=" O ALA 1 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET 1 197 " --> pdb=" O ILE 1 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE 1 181 " --> pdb=" O MET 1 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA 1 199 " --> pdb=" O GLY 1 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR 1 152 " --> pdb=" O LEU 1 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE 1 178 " --> pdb=" O THR 1 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR 1 154 " --> pdb=" O ILE 1 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG 1 180 " --> pdb=" O THR 1 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY 1 100 " --> pdb=" O ILE 1 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN 1 155 " --> pdb=" O GLY 1 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA 1 102 " --> pdb=" O ASN 1 155 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain '1' and resid 82 through 84 Processing sheet with id= 85, first strand: chain '2' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU 2 191 " --> pdb=" O VAL 2 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL 2 187 " --> pdb=" O GLU 2 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL 2 193 " --> pdb=" O PRO 2 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA 2 195 " --> pdb=" O GLU 2 183 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N GLU 2 183 " --> pdb=" O ALA 2 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET 2 197 " --> pdb=" O ILE 2 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE 2 181 " --> pdb=" O MET 2 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA 2 199 " --> pdb=" O GLY 2 179 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N THR 2 152 " --> pdb=" O LEU 2 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE 2 178 " --> pdb=" O THR 2 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR 2 154 " --> pdb=" O ILE 2 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG 2 180 " --> pdb=" O THR 2 154 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N GLY 2 100 " --> pdb=" O ILE 2 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN 2 155 " --> pdb=" O GLY 2 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA 2 102 " --> pdb=" O ASN 2 155 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain '2' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU 2 191 " --> pdb=" O VAL 2 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL 2 187 " --> pdb=" O GLU 2 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL 2 193 " --> pdb=" O PRO 2 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA 2 195 " --> pdb=" O GLU 2 183 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N GLU 2 183 " --> pdb=" O ALA 2 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET 2 197 " --> pdb=" O ILE 2 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE 2 181 " --> pdb=" O MET 2 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA 2 199 " --> pdb=" O GLY 2 179 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N THR 2 152 " --> pdb=" O LEU 2 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE 2 178 " --> pdb=" O THR 2 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR 2 154 " --> pdb=" O ILE 2 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG 2 180 " --> pdb=" O THR 2 154 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N GLY 2 100 " --> pdb=" O ILE 2 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN 2 155 " --> pdb=" O GLY 2 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA 2 102 " --> pdb=" O ASN 2 155 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain '2' and resid 82 through 84 Processing sheet with id= 88, first strand: chain '3' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU 3 191 " --> pdb=" O VAL 3 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL 3 187 " --> pdb=" O GLU 3 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL 3 193 " --> pdb=" O PRO 3 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA 3 195 " --> pdb=" O GLU 3 183 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLU 3 183 " --> pdb=" O ALA 3 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET 3 197 " --> pdb=" O ILE 3 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE 3 181 " --> pdb=" O MET 3 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA 3 199 " --> pdb=" O GLY 3 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR 3 152 " --> pdb=" O LEU 3 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE 3 178 " --> pdb=" O THR 3 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR 3 154 " --> pdb=" O ILE 3 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG 3 180 " --> pdb=" O THR 3 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY 3 100 " --> pdb=" O ILE 3 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN 3 155 " --> pdb=" O GLY 3 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA 3 102 " --> pdb=" O ASN 3 155 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain '3' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU 3 191 " --> pdb=" O VAL 3 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL 3 187 " --> pdb=" O GLU 3 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL 3 193 " --> pdb=" O PRO 3 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA 3 195 " --> pdb=" O GLU 3 183 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLU 3 183 " --> pdb=" O ALA 3 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET 3 197 " --> pdb=" O ILE 3 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE 3 181 " --> pdb=" O MET 3 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA 3 199 " --> pdb=" O GLY 3 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR 3 152 " --> pdb=" O LEU 3 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE 3 178 " --> pdb=" O THR 3 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR 3 154 " --> pdb=" O ILE 3 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG 3 180 " --> pdb=" O THR 3 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY 3 100 " --> pdb=" O ILE 3 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN 3 155 " --> pdb=" O GLY 3 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA 3 102 " --> pdb=" O ASN 3 155 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain '3' and resid 82 through 84 Processing sheet with id= 91, first strand: chain '4' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU 4 191 " --> pdb=" O VAL 4 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL 4 187 " --> pdb=" O GLU 4 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL 4 193 " --> pdb=" O PRO 4 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA 4 195 " --> pdb=" O GLU 4 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU 4 183 " --> pdb=" O ALA 4 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET 4 197 " --> pdb=" O ILE 4 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE 4 181 " --> pdb=" O MET 4 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA 4 199 " --> pdb=" O GLY 4 179 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N THR 4 152 " --> pdb=" O LEU 4 176 " (cutoff:3.500A) removed outlier: 7.846A pdb=" N ILE 4 178 " --> pdb=" O THR 4 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR 4 154 " --> pdb=" O ILE 4 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG 4 180 " --> pdb=" O THR 4 154 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N GLY 4 100 " --> pdb=" O ILE 4 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN 4 155 " --> pdb=" O GLY 4 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA 4 102 " --> pdb=" O ASN 4 155 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain '4' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU 4 191 " --> pdb=" O VAL 4 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL 4 187 " --> pdb=" O GLU 4 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL 4 193 " --> pdb=" O PRO 4 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA 4 195 " --> pdb=" O GLU 4 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU 4 183 " --> pdb=" O ALA 4 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET 4 197 " --> pdb=" O ILE 4 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE 4 181 " --> pdb=" O MET 4 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA 4 199 " --> pdb=" O GLY 4 179 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N THR 4 152 " --> pdb=" O LEU 4 176 " (cutoff:3.500A) removed outlier: 7.846A pdb=" N ILE 4 178 " --> pdb=" O THR 4 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR 4 154 " --> pdb=" O ILE 4 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG 4 180 " --> pdb=" O THR 4 154 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N GLY 4 100 " --> pdb=" O ILE 4 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN 4 155 " --> pdb=" O GLY 4 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA 4 102 " --> pdb=" O ASN 4 155 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain '4' and resid 82 through 84 Processing sheet with id= 94, first strand: chain '5' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU 5 191 " --> pdb=" O VAL 5 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL 5 187 " --> pdb=" O GLU 5 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL 5 193 " --> pdb=" O PRO 5 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA 5 195 " --> pdb=" O GLU 5 183 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLU 5 183 " --> pdb=" O ALA 5 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET 5 197 " --> pdb=" O ILE 5 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE 5 181 " --> pdb=" O MET 5 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA 5 199 " --> pdb=" O GLY 5 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR 5 152 " --> pdb=" O LEU 5 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE 5 178 " --> pdb=" O THR 5 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR 5 154 " --> pdb=" O ILE 5 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG 5 180 " --> pdb=" O THR 5 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY 5 100 " --> pdb=" O ILE 5 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN 5 155 " --> pdb=" O GLY 5 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA 5 102 " --> pdb=" O ASN 5 155 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain '5' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU 5 191 " --> pdb=" O VAL 5 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL 5 187 " --> pdb=" O GLU 5 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL 5 193 " --> pdb=" O PRO 5 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA 5 195 " --> pdb=" O GLU 5 183 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLU 5 183 " --> pdb=" O ALA 5 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET 5 197 " --> pdb=" O ILE 5 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE 5 181 " --> pdb=" O MET 5 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA 5 199 " --> pdb=" O GLY 5 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR 5 152 " --> pdb=" O LEU 5 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE 5 178 " --> pdb=" O THR 5 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR 5 154 " --> pdb=" O ILE 5 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG 5 180 " --> pdb=" O THR 5 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY 5 100 " --> pdb=" O ILE 5 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN 5 155 " --> pdb=" O GLY 5 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA 5 102 " --> pdb=" O ASN 5 155 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain '5' and resid 82 through 84 Processing sheet with id= 97, first strand: chain '6' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU 6 191 " --> pdb=" O VAL 6 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL 6 187 " --> pdb=" O GLU 6 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL 6 193 " --> pdb=" O PRO 6 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA 6 195 " --> pdb=" O GLU 6 183 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N GLU 6 183 " --> pdb=" O ALA 6 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET 6 197 " --> pdb=" O ILE 6 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE 6 181 " --> pdb=" O MET 6 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA 6 199 " --> pdb=" O GLY 6 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR 6 152 " --> pdb=" O LEU 6 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE 6 178 " --> pdb=" O THR 6 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR 6 154 " --> pdb=" O ILE 6 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG 6 180 " --> pdb=" O THR 6 154 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N GLY 6 100 " --> pdb=" O ILE 6 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN 6 155 " --> pdb=" O GLY 6 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA 6 102 " --> pdb=" O ASN 6 155 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain '6' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU 6 191 " --> pdb=" O VAL 6 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL 6 187 " --> pdb=" O GLU 6 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL 6 193 " --> pdb=" O PRO 6 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA 6 195 " --> pdb=" O GLU 6 183 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N GLU 6 183 " --> pdb=" O ALA 6 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET 6 197 " --> pdb=" O ILE 6 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE 6 181 " --> pdb=" O MET 6 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA 6 199 " --> pdb=" O GLY 6 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR 6 152 " --> pdb=" O LEU 6 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE 6 178 " --> pdb=" O THR 6 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR 6 154 " --> pdb=" O ILE 6 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG 6 180 " --> pdb=" O THR 6 154 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N GLY 6 100 " --> pdb=" O ILE 6 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN 6 155 " --> pdb=" O GLY 6 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA 6 102 " --> pdb=" O ASN 6 155 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain '6' and resid 82 through 84 Processing sheet with id=100, first strand: chain '7' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU 7 191 " --> pdb=" O VAL 7 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL 7 187 " --> pdb=" O GLU 7 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL 7 193 " --> pdb=" O PRO 7 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA 7 195 " --> pdb=" O GLU 7 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU 7 183 " --> pdb=" O ALA 7 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET 7 197 " --> pdb=" O ILE 7 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE 7 181 " --> pdb=" O MET 7 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA 7 199 " --> pdb=" O GLY 7 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR 7 152 " --> pdb=" O LEU 7 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE 7 178 " --> pdb=" O THR 7 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR 7 154 " --> pdb=" O ILE 7 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG 7 180 " --> pdb=" O THR 7 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY 7 100 " --> pdb=" O ILE 7 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN 7 155 " --> pdb=" O GLY 7 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA 7 102 " --> pdb=" O ASN 7 155 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain '7' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU 7 191 " --> pdb=" O VAL 7 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL 7 187 " --> pdb=" O GLU 7 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL 7 193 " --> pdb=" O PRO 7 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA 7 195 " --> pdb=" O GLU 7 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU 7 183 " --> pdb=" O ALA 7 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET 7 197 " --> pdb=" O ILE 7 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE 7 181 " --> pdb=" O MET 7 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA 7 199 " --> pdb=" O GLY 7 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR 7 152 " --> pdb=" O LEU 7 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE 7 178 " --> pdb=" O THR 7 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR 7 154 " --> pdb=" O ILE 7 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG 7 180 " --> pdb=" O THR 7 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY 7 100 " --> pdb=" O ILE 7 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN 7 155 " --> pdb=" O GLY 7 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA 7 102 " --> pdb=" O ASN 7 155 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain '7' and resid 82 through 84 Processing sheet with id=103, first strand: chain '8' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU 8 191 " --> pdb=" O VAL 8 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL 8 187 " --> pdb=" O GLU 8 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL 8 193 " --> pdb=" O PRO 8 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA 8 195 " --> pdb=" O GLU 8 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU 8 183 " --> pdb=" O ALA 8 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET 8 197 " --> pdb=" O ILE 8 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE 8 181 " --> pdb=" O MET 8 197 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N ALA 8 199 " --> pdb=" O GLY 8 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR 8 152 " --> pdb=" O LEU 8 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE 8 178 " --> pdb=" O THR 8 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR 8 154 " --> pdb=" O ILE 8 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG 8 180 " --> pdb=" O THR 8 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY 8 100 " --> pdb=" O ILE 8 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN 8 155 " --> pdb=" O GLY 8 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA 8 102 " --> pdb=" O ASN 8 155 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain '8' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU 8 191 " --> pdb=" O VAL 8 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL 8 187 " --> pdb=" O GLU 8 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL 8 193 " --> pdb=" O PRO 8 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA 8 195 " --> pdb=" O GLU 8 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU 8 183 " --> pdb=" O ALA 8 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET 8 197 " --> pdb=" O ILE 8 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE 8 181 " --> pdb=" O MET 8 197 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N ALA 8 199 " --> pdb=" O GLY 8 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR 8 152 " --> pdb=" O LEU 8 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE 8 178 " --> pdb=" O THR 8 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR 8 154 " --> pdb=" O ILE 8 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG 8 180 " --> pdb=" O THR 8 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY 8 100 " --> pdb=" O ILE 8 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN 8 155 " --> pdb=" O GLY 8 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA 8 102 " --> pdb=" O ASN 8 155 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain '8' and resid 82 through 84 Processing sheet with id=106, first strand: chain '9' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU 9 191 " --> pdb=" O VAL 9 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL 9 187 " --> pdb=" O GLU 9 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL 9 193 " --> pdb=" O PRO 9 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA 9 195 " --> pdb=" O GLU 9 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU 9 183 " --> pdb=" O ALA 9 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET 9 197 " --> pdb=" O ILE 9 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE 9 181 " --> pdb=" O MET 9 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA 9 199 " --> pdb=" O GLY 9 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR 9 152 " --> pdb=" O LEU 9 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE 9 178 " --> pdb=" O THR 9 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR 9 154 " --> pdb=" O ILE 9 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG 9 180 " --> pdb=" O THR 9 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY 9 100 " --> pdb=" O ILE 9 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN 9 155 " --> pdb=" O GLY 9 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA 9 102 " --> pdb=" O ASN 9 155 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain '9' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU 9 191 " --> pdb=" O VAL 9 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL 9 187 " --> pdb=" O GLU 9 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL 9 193 " --> pdb=" O PRO 9 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA 9 195 " --> pdb=" O GLU 9 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU 9 183 " --> pdb=" O ALA 9 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET 9 197 " --> pdb=" O ILE 9 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE 9 181 " --> pdb=" O MET 9 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA 9 199 " --> pdb=" O GLY 9 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR 9 152 " --> pdb=" O LEU 9 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE 9 178 " --> pdb=" O THR 9 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR 9 154 " --> pdb=" O ILE 9 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG 9 180 " --> pdb=" O THR 9 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY 9 100 " --> pdb=" O ILE 9 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN 9 155 " --> pdb=" O GLY 9 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA 9 102 " --> pdb=" O ASN 9 155 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain '9' and resid 82 through 84 Processing sheet with id=109, first strand: chain 'a' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU a 191 " --> pdb=" O VAL a 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL a 187 " --> pdb=" O GLU a 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL a 193 " --> pdb=" O PRO a 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA a 195 " --> pdb=" O GLU a 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU a 183 " --> pdb=" O ALA a 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET a 197 " --> pdb=" O ILE a 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE a 181 " --> pdb=" O MET a 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA a 199 " --> pdb=" O GLY a 179 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N THR a 152 " --> pdb=" O LEU a 176 " (cutoff:3.500A) removed outlier: 7.846A pdb=" N ILE a 178 " --> pdb=" O THR a 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR a 154 " --> pdb=" O ILE a 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG a 180 " --> pdb=" O THR a 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY a 100 " --> pdb=" O ILE a 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN a 155 " --> pdb=" O GLY a 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA a 102 " --> pdb=" O ASN a 155 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain 'a' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU a 191 " --> pdb=" O VAL a 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL a 187 " --> pdb=" O GLU a 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL a 193 " --> pdb=" O PRO a 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA a 195 " --> pdb=" O GLU a 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU a 183 " --> pdb=" O ALA a 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET a 197 " --> pdb=" O ILE a 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE a 181 " --> pdb=" O MET a 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA a 199 " --> pdb=" O GLY a 179 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N THR a 152 " --> pdb=" O LEU a 176 " (cutoff:3.500A) removed outlier: 7.846A pdb=" N ILE a 178 " --> pdb=" O THR a 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR a 154 " --> pdb=" O ILE a 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG a 180 " --> pdb=" O THR a 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY a 100 " --> pdb=" O ILE a 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN a 155 " --> pdb=" O GLY a 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA a 102 " --> pdb=" O ASN a 155 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain 'a' and resid 82 through 84 Processing sheet with id=112, first strand: chain 'b' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU b 191 " --> pdb=" O VAL b 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL b 187 " --> pdb=" O GLU b 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL b 193 " --> pdb=" O PRO b 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA b 195 " --> pdb=" O GLU b 183 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLU b 183 " --> pdb=" O ALA b 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET b 197 " --> pdb=" O ILE b 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE b 181 " --> pdb=" O MET b 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA b 199 " --> pdb=" O GLY b 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR b 152 " --> pdb=" O LEU b 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE b 178 " --> pdb=" O THR b 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR b 154 " --> pdb=" O ILE b 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG b 180 " --> pdb=" O THR b 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY b 100 " --> pdb=" O ILE b 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN b 155 " --> pdb=" O GLY b 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA b 102 " --> pdb=" O ASN b 155 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain 'b' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU b 191 " --> pdb=" O VAL b 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL b 187 " --> pdb=" O GLU b 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL b 193 " --> pdb=" O PRO b 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA b 195 " --> pdb=" O GLU b 183 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLU b 183 " --> pdb=" O ALA b 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET b 197 " --> pdb=" O ILE b 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE b 181 " --> pdb=" O MET b 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA b 199 " --> pdb=" O GLY b 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR b 152 " --> pdb=" O LEU b 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE b 178 " --> pdb=" O THR b 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR b 154 " --> pdb=" O ILE b 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG b 180 " --> pdb=" O THR b 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY b 100 " --> pdb=" O ILE b 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN b 155 " --> pdb=" O GLY b 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA b 102 " --> pdb=" O ASN b 155 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain 'b' and resid 82 through 84 Processing sheet with id=115, first strand: chain 'c' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU c 191 " --> pdb=" O VAL c 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL c 187 " --> pdb=" O GLU c 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL c 193 " --> pdb=" O PRO c 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA c 195 " --> pdb=" O GLU c 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU c 183 " --> pdb=" O ALA c 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET c 197 " --> pdb=" O ILE c 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE c 181 " --> pdb=" O MET c 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA c 199 " --> pdb=" O GLY c 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR c 152 " --> pdb=" O LEU c 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE c 178 " --> pdb=" O THR c 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR c 154 " --> pdb=" O ILE c 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG c 180 " --> pdb=" O THR c 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY c 100 " --> pdb=" O ILE c 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN c 155 " --> pdb=" O GLY c 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA c 102 " --> pdb=" O ASN c 155 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain 'c' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU c 191 " --> pdb=" O VAL c 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL c 187 " --> pdb=" O GLU c 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL c 193 " --> pdb=" O PRO c 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA c 195 " --> pdb=" O GLU c 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU c 183 " --> pdb=" O ALA c 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET c 197 " --> pdb=" O ILE c 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE c 181 " --> pdb=" O MET c 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA c 199 " --> pdb=" O GLY c 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR c 152 " --> pdb=" O LEU c 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE c 178 " --> pdb=" O THR c 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR c 154 " --> pdb=" O ILE c 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG c 180 " --> pdb=" O THR c 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY c 100 " --> pdb=" O ILE c 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN c 155 " --> pdb=" O GLY c 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA c 102 " --> pdb=" O ASN c 155 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain 'c' and resid 82 through 84 Processing sheet with id=118, first strand: chain 'd' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU d 191 " --> pdb=" O VAL d 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL d 187 " --> pdb=" O GLU d 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL d 193 " --> pdb=" O PRO d 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA d 195 " --> pdb=" O GLU d 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU d 183 " --> pdb=" O ALA d 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET d 197 " --> pdb=" O ILE d 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE d 181 " --> pdb=" O MET d 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA d 199 " --> pdb=" O GLY d 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR d 152 " --> pdb=" O LEU d 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE d 178 " --> pdb=" O THR d 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR d 154 " --> pdb=" O ILE d 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG d 180 " --> pdb=" O THR d 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY d 100 " --> pdb=" O ILE d 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN d 155 " --> pdb=" O GLY d 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA d 102 " --> pdb=" O ASN d 155 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain 'd' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU d 191 " --> pdb=" O VAL d 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL d 187 " --> pdb=" O GLU d 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL d 193 " --> pdb=" O PRO d 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA d 195 " --> pdb=" O GLU d 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU d 183 " --> pdb=" O ALA d 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET d 197 " --> pdb=" O ILE d 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE d 181 " --> pdb=" O MET d 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA d 199 " --> pdb=" O GLY d 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR d 152 " --> pdb=" O LEU d 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE d 178 " --> pdb=" O THR d 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR d 154 " --> pdb=" O ILE d 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG d 180 " --> pdb=" O THR d 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY d 100 " --> pdb=" O ILE d 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN d 155 " --> pdb=" O GLY d 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA d 102 " --> pdb=" O ASN d 155 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain 'd' and resid 82 through 84 Processing sheet with id=121, first strand: chain 'e' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU e 191 " --> pdb=" O VAL e 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL e 187 " --> pdb=" O GLU e 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL e 193 " --> pdb=" O PRO e 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA e 195 " --> pdb=" O GLU e 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU e 183 " --> pdb=" O ALA e 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET e 197 " --> pdb=" O ILE e 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE e 181 " --> pdb=" O MET e 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA e 199 " --> pdb=" O GLY e 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR e 152 " --> pdb=" O LEU e 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE e 178 " --> pdb=" O THR e 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR e 154 " --> pdb=" O ILE e 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG e 180 " --> pdb=" O THR e 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY e 100 " --> pdb=" O ILE e 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN e 155 " --> pdb=" O GLY e 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA e 102 " --> pdb=" O ASN e 155 " (cutoff:3.500A) Processing sheet with id=122, first strand: chain 'e' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU e 191 " --> pdb=" O VAL e 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL e 187 " --> pdb=" O GLU e 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL e 193 " --> pdb=" O PRO e 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA e 195 " --> pdb=" O GLU e 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU e 183 " --> pdb=" O ALA e 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET e 197 " --> pdb=" O ILE e 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE e 181 " --> pdb=" O MET e 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA e 199 " --> pdb=" O GLY e 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR e 152 " --> pdb=" O LEU e 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE e 178 " --> pdb=" O THR e 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR e 154 " --> pdb=" O ILE e 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG e 180 " --> pdb=" O THR e 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY e 100 " --> pdb=" O ILE e 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN e 155 " --> pdb=" O GLY e 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA e 102 " --> pdb=" O ASN e 155 " (cutoff:3.500A) Processing sheet with id=123, first strand: chain 'e' and resid 82 through 84 Processing sheet with id=124, first strand: chain 'f' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU f 191 " --> pdb=" O VAL f 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL f 187 " --> pdb=" O GLU f 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL f 193 " --> pdb=" O PRO f 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA f 195 " --> pdb=" O GLU f 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU f 183 " --> pdb=" O ALA f 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET f 197 " --> pdb=" O ILE f 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE f 181 " --> pdb=" O MET f 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA f 199 " --> pdb=" O GLY f 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR f 152 " --> pdb=" O LEU f 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE f 178 " --> pdb=" O THR f 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR f 154 " --> pdb=" O ILE f 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG f 180 " --> pdb=" O THR f 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY f 100 " --> pdb=" O ILE f 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN f 155 " --> pdb=" O GLY f 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA f 102 " --> pdb=" O ASN f 155 " (cutoff:3.500A) Processing sheet with id=125, first strand: chain 'f' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU f 191 " --> pdb=" O VAL f 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL f 187 " --> pdb=" O GLU f 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL f 193 " --> pdb=" O PRO f 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA f 195 " --> pdb=" O GLU f 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU f 183 " --> pdb=" O ALA f 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET f 197 " --> pdb=" O ILE f 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE f 181 " --> pdb=" O MET f 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA f 199 " --> pdb=" O GLY f 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR f 152 " --> pdb=" O LEU f 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE f 178 " --> pdb=" O THR f 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR f 154 " --> pdb=" O ILE f 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG f 180 " --> pdb=" O THR f 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY f 100 " --> pdb=" O ILE f 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN f 155 " --> pdb=" O GLY f 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA f 102 " --> pdb=" O ASN f 155 " (cutoff:3.500A) Processing sheet with id=126, first strand: chain 'f' and resid 82 through 84 Processing sheet with id=127, first strand: chain 'g' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU g 191 " --> pdb=" O VAL g 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL g 187 " --> pdb=" O GLU g 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL g 193 " --> pdb=" O PRO g 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA g 195 " --> pdb=" O GLU g 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU g 183 " --> pdb=" O ALA g 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET g 197 " --> pdb=" O ILE g 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE g 181 " --> pdb=" O MET g 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA g 199 " --> pdb=" O GLY g 179 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N THR g 152 " --> pdb=" O LEU g 176 " (cutoff:3.500A) removed outlier: 7.846A pdb=" N ILE g 178 " --> pdb=" O THR g 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR g 154 " --> pdb=" O ILE g 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG g 180 " --> pdb=" O THR g 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY g 100 " --> pdb=" O ILE g 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN g 155 " --> pdb=" O GLY g 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA g 102 " --> pdb=" O ASN g 155 " (cutoff:3.500A) Processing sheet with id=128, first strand: chain 'g' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU g 191 " --> pdb=" O VAL g 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL g 187 " --> pdb=" O GLU g 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL g 193 " --> pdb=" O PRO g 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA g 195 " --> pdb=" O GLU g 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU g 183 " --> pdb=" O ALA g 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET g 197 " --> pdb=" O ILE g 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE g 181 " --> pdb=" O MET g 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA g 199 " --> pdb=" O GLY g 179 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N THR g 152 " --> pdb=" O LEU g 176 " (cutoff:3.500A) removed outlier: 7.846A pdb=" N ILE g 178 " --> pdb=" O THR g 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR g 154 " --> pdb=" O ILE g 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG g 180 " --> pdb=" O THR g 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY g 100 " --> pdb=" O ILE g 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN g 155 " --> pdb=" O GLY g 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA g 102 " --> pdb=" O ASN g 155 " (cutoff:3.500A) Processing sheet with id=129, first strand: chain 'g' and resid 82 through 84 Processing sheet with id=130, first strand: chain 'h' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU h 191 " --> pdb=" O VAL h 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL h 187 " --> pdb=" O GLU h 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL h 193 " --> pdb=" O PRO h 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA h 195 " --> pdb=" O GLU h 183 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLU h 183 " --> pdb=" O ALA h 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET h 197 " --> pdb=" O ILE h 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE h 181 " --> pdb=" O MET h 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA h 199 " --> pdb=" O GLY h 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR h 152 " --> pdb=" O LEU h 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE h 178 " --> pdb=" O THR h 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR h 154 " --> pdb=" O ILE h 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG h 180 " --> pdb=" O THR h 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY h 100 " --> pdb=" O ILE h 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN h 155 " --> pdb=" O GLY h 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA h 102 " --> pdb=" O ASN h 155 " (cutoff:3.500A) Processing sheet with id=131, first strand: chain 'h' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU h 191 " --> pdb=" O VAL h 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL h 187 " --> pdb=" O GLU h 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL h 193 " --> pdb=" O PRO h 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA h 195 " --> pdb=" O GLU h 183 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLU h 183 " --> pdb=" O ALA h 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET h 197 " --> pdb=" O ILE h 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE h 181 " --> pdb=" O MET h 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA h 199 " --> pdb=" O GLY h 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR h 152 " --> pdb=" O LEU h 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE h 178 " --> pdb=" O THR h 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR h 154 " --> pdb=" O ILE h 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG h 180 " --> pdb=" O THR h 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY h 100 " --> pdb=" O ILE h 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN h 155 " --> pdb=" O GLY h 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA h 102 " --> pdb=" O ASN h 155 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain 'h' and resid 82 through 84 Processing sheet with id=133, first strand: chain 'i' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU i 191 " --> pdb=" O VAL i 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL i 187 " --> pdb=" O GLU i 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL i 193 " --> pdb=" O PRO i 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA i 195 " --> pdb=" O GLU i 183 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N GLU i 183 " --> pdb=" O ALA i 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET i 197 " --> pdb=" O ILE i 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE i 181 " --> pdb=" O MET i 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA i 199 " --> pdb=" O GLY i 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR i 152 " --> pdb=" O LEU i 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE i 178 " --> pdb=" O THR i 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR i 154 " --> pdb=" O ILE i 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG i 180 " --> pdb=" O THR i 154 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N GLY i 100 " --> pdb=" O ILE i 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN i 155 " --> pdb=" O GLY i 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA i 102 " --> pdb=" O ASN i 155 " (cutoff:3.500A) Processing sheet with id=134, first strand: chain 'i' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU i 191 " --> pdb=" O VAL i 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL i 187 " --> pdb=" O GLU i 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL i 193 " --> pdb=" O PRO i 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA i 195 " --> pdb=" O GLU i 183 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N GLU i 183 " --> pdb=" O ALA i 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET i 197 " --> pdb=" O ILE i 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE i 181 " --> pdb=" O MET i 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA i 199 " --> pdb=" O GLY i 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR i 152 " --> pdb=" O LEU i 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE i 178 " --> pdb=" O THR i 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR i 154 " --> pdb=" O ILE i 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG i 180 " --> pdb=" O THR i 154 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N GLY i 100 " --> pdb=" O ILE i 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN i 155 " --> pdb=" O GLY i 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA i 102 " --> pdb=" O ASN i 155 " (cutoff:3.500A) Processing sheet with id=135, first strand: chain 'i' and resid 82 through 84 Processing sheet with id=136, first strand: chain 'j' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU j 191 " --> pdb=" O VAL j 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL j 187 " --> pdb=" O GLU j 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL j 193 " --> pdb=" O PRO j 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA j 195 " --> pdb=" O GLU j 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU j 183 " --> pdb=" O ALA j 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET j 197 " --> pdb=" O ILE j 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE j 181 " --> pdb=" O MET j 197 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N ALA j 199 " --> pdb=" O GLY j 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR j 152 " --> pdb=" O LEU j 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE j 178 " --> pdb=" O THR j 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR j 154 " --> pdb=" O ILE j 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG j 180 " --> pdb=" O THR j 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY j 100 " --> pdb=" O ILE j 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN j 155 " --> pdb=" O GLY j 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA j 102 " --> pdb=" O ASN j 155 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain 'j' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU j 191 " --> pdb=" O VAL j 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL j 187 " --> pdb=" O GLU j 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL j 193 " --> pdb=" O PRO j 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA j 195 " --> pdb=" O GLU j 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU j 183 " --> pdb=" O ALA j 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET j 197 " --> pdb=" O ILE j 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE j 181 " --> pdb=" O MET j 197 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N ALA j 199 " --> pdb=" O GLY j 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR j 152 " --> pdb=" O LEU j 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE j 178 " --> pdb=" O THR j 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR j 154 " --> pdb=" O ILE j 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG j 180 " --> pdb=" O THR j 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY j 100 " --> pdb=" O ILE j 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN j 155 " --> pdb=" O GLY j 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA j 102 " --> pdb=" O ASN j 155 " (cutoff:3.500A) Processing sheet with id=138, first strand: chain 'j' and resid 82 through 84 Processing sheet with id=139, first strand: chain 'k' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU k 191 " --> pdb=" O VAL k 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL k 187 " --> pdb=" O GLU k 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL k 193 " --> pdb=" O PRO k 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA k 195 " --> pdb=" O GLU k 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU k 183 " --> pdb=" O ALA k 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET k 197 " --> pdb=" O ILE k 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE k 181 " --> pdb=" O MET k 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA k 199 " --> pdb=" O GLY k 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR k 152 " --> pdb=" O LEU k 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE k 178 " --> pdb=" O THR k 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR k 154 " --> pdb=" O ILE k 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG k 180 " --> pdb=" O THR k 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY k 100 " --> pdb=" O ILE k 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN k 155 " --> pdb=" O GLY k 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA k 102 " --> pdb=" O ASN k 155 " (cutoff:3.500A) Processing sheet with id=140, first strand: chain 'k' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU k 191 " --> pdb=" O VAL k 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL k 187 " --> pdb=" O GLU k 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL k 193 " --> pdb=" O PRO k 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA k 195 " --> pdb=" O GLU k 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU k 183 " --> pdb=" O ALA k 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET k 197 " --> pdb=" O ILE k 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE k 181 " --> pdb=" O MET k 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA k 199 " --> pdb=" O GLY k 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR k 152 " --> pdb=" O LEU k 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE k 178 " --> pdb=" O THR k 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR k 154 " --> pdb=" O ILE k 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG k 180 " --> pdb=" O THR k 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY k 100 " --> pdb=" O ILE k 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN k 155 " --> pdb=" O GLY k 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA k 102 " --> pdb=" O ASN k 155 " (cutoff:3.500A) Processing sheet with id=141, first strand: chain 'k' and resid 82 through 84 Processing sheet with id=142, first strand: chain 'l' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU l 191 " --> pdb=" O VAL l 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL l 187 " --> pdb=" O GLU l 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL l 193 " --> pdb=" O PRO l 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA l 195 " --> pdb=" O GLU l 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU l 183 " --> pdb=" O ALA l 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET l 197 " --> pdb=" O ILE l 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE l 181 " --> pdb=" O MET l 197 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N ALA l 199 " --> pdb=" O GLY l 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR l 152 " --> pdb=" O LEU l 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE l 178 " --> pdb=" O THR l 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR l 154 " --> pdb=" O ILE l 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG l 180 " --> pdb=" O THR l 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY l 100 " --> pdb=" O ILE l 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN l 155 " --> pdb=" O GLY l 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA l 102 " --> pdb=" O ASN l 155 " (cutoff:3.500A) Processing sheet with id=143, first strand: chain 'l' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU l 191 " --> pdb=" O VAL l 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL l 187 " --> pdb=" O GLU l 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL l 193 " --> pdb=" O PRO l 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA l 195 " --> pdb=" O GLU l 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU l 183 " --> pdb=" O ALA l 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET l 197 " --> pdb=" O ILE l 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE l 181 " --> pdb=" O MET l 197 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N ALA l 199 " --> pdb=" O GLY l 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR l 152 " --> pdb=" O LEU l 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE l 178 " --> pdb=" O THR l 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR l 154 " --> pdb=" O ILE l 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG l 180 " --> pdb=" O THR l 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY l 100 " --> pdb=" O ILE l 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN l 155 " --> pdb=" O GLY l 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA l 102 " --> pdb=" O ASN l 155 " (cutoff:3.500A) Processing sheet with id=144, first strand: chain 'l' and resid 82 through 84 Processing sheet with id=145, first strand: chain 'm' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU m 191 " --> pdb=" O VAL m 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL m 187 " --> pdb=" O GLU m 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL m 193 " --> pdb=" O PRO m 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA m 195 " --> pdb=" O GLU m 183 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N GLU m 183 " --> pdb=" O ALA m 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET m 197 " --> pdb=" O ILE m 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE m 181 " --> pdb=" O MET m 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA m 199 " --> pdb=" O GLY m 179 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N THR m 152 " --> pdb=" O LEU m 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE m 178 " --> pdb=" O THR m 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR m 154 " --> pdb=" O ILE m 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG m 180 " --> pdb=" O THR m 154 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N GLY m 100 " --> pdb=" O ILE m 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN m 155 " --> pdb=" O GLY m 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA m 102 " --> pdb=" O ASN m 155 " (cutoff:3.500A) Processing sheet with id=146, first strand: chain 'm' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU m 191 " --> pdb=" O VAL m 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL m 187 " --> pdb=" O GLU m 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL m 193 " --> pdb=" O PRO m 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA m 195 " --> pdb=" O GLU m 183 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N GLU m 183 " --> pdb=" O ALA m 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET m 197 " --> pdb=" O ILE m 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE m 181 " --> pdb=" O MET m 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA m 199 " --> pdb=" O GLY m 179 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N THR m 152 " --> pdb=" O LEU m 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE m 178 " --> pdb=" O THR m 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR m 154 " --> pdb=" O ILE m 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG m 180 " --> pdb=" O THR m 154 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N GLY m 100 " --> pdb=" O ILE m 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN m 155 " --> pdb=" O GLY m 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA m 102 " --> pdb=" O ASN m 155 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain 'm' and resid 82 through 84 Processing sheet with id=148, first strand: chain 'n' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU n 191 " --> pdb=" O VAL n 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL n 187 " --> pdb=" O GLU n 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL n 193 " --> pdb=" O PRO n 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA n 195 " --> pdb=" O GLU n 183 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLU n 183 " --> pdb=" O ALA n 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET n 197 " --> pdb=" O ILE n 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE n 181 " --> pdb=" O MET n 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA n 199 " --> pdb=" O GLY n 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR n 152 " --> pdb=" O LEU n 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE n 178 " --> pdb=" O THR n 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR n 154 " --> pdb=" O ILE n 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG n 180 " --> pdb=" O THR n 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY n 100 " --> pdb=" O ILE n 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN n 155 " --> pdb=" O GLY n 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA n 102 " --> pdb=" O ASN n 155 " (cutoff:3.500A) Processing sheet with id=149, first strand: chain 'n' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU n 191 " --> pdb=" O VAL n 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL n 187 " --> pdb=" O GLU n 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL n 193 " --> pdb=" O PRO n 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA n 195 " --> pdb=" O GLU n 183 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLU n 183 " --> pdb=" O ALA n 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET n 197 " --> pdb=" O ILE n 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE n 181 " --> pdb=" O MET n 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA n 199 " --> pdb=" O GLY n 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR n 152 " --> pdb=" O LEU n 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE n 178 " --> pdb=" O THR n 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR n 154 " --> pdb=" O ILE n 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG n 180 " --> pdb=" O THR n 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY n 100 " --> pdb=" O ILE n 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN n 155 " --> pdb=" O GLY n 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA n 102 " --> pdb=" O ASN n 155 " (cutoff:3.500A) Processing sheet with id=150, first strand: chain 'n' and resid 82 through 84 Processing sheet with id=151, first strand: chain 'o' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU o 191 " --> pdb=" O VAL o 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL o 187 " --> pdb=" O GLU o 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL o 193 " --> pdb=" O PRO o 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA o 195 " --> pdb=" O GLU o 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU o 183 " --> pdb=" O ALA o 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET o 197 " --> pdb=" O ILE o 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE o 181 " --> pdb=" O MET o 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA o 199 " --> pdb=" O GLY o 179 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N THR o 152 " --> pdb=" O LEU o 176 " (cutoff:3.500A) removed outlier: 7.846A pdb=" N ILE o 178 " --> pdb=" O THR o 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR o 154 " --> pdb=" O ILE o 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG o 180 " --> pdb=" O THR o 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY o 100 " --> pdb=" O ILE o 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN o 155 " --> pdb=" O GLY o 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA o 102 " --> pdb=" O ASN o 155 " (cutoff:3.500A) Processing sheet with id=152, first strand: chain 'o' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU o 191 " --> pdb=" O VAL o 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL o 187 " --> pdb=" O GLU o 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL o 193 " --> pdb=" O PRO o 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA o 195 " --> pdb=" O GLU o 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU o 183 " --> pdb=" O ALA o 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET o 197 " --> pdb=" O ILE o 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE o 181 " --> pdb=" O MET o 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA o 199 " --> pdb=" O GLY o 179 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N THR o 152 " --> pdb=" O LEU o 176 " (cutoff:3.500A) removed outlier: 7.846A pdb=" N ILE o 178 " --> pdb=" O THR o 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR o 154 " --> pdb=" O ILE o 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG o 180 " --> pdb=" O THR o 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY o 100 " --> pdb=" O ILE o 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN o 155 " --> pdb=" O GLY o 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA o 102 " --> pdb=" O ASN o 155 " (cutoff:3.500A) Processing sheet with id=153, first strand: chain 'o' and resid 82 through 84 Processing sheet with id=154, first strand: chain 'p' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU p 191 " --> pdb=" O VAL p 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL p 187 " --> pdb=" O GLU p 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL p 193 " --> pdb=" O PRO p 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA p 195 " --> pdb=" O GLU p 183 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLU p 183 " --> pdb=" O ALA p 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET p 197 " --> pdb=" O ILE p 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE p 181 " --> pdb=" O MET p 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA p 199 " --> pdb=" O GLY p 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR p 152 " --> pdb=" O LEU p 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE p 178 " --> pdb=" O THR p 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR p 154 " --> pdb=" O ILE p 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG p 180 " --> pdb=" O THR p 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY p 100 " --> pdb=" O ILE p 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN p 155 " --> pdb=" O GLY p 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA p 102 " --> pdb=" O ASN p 155 " (cutoff:3.500A) Processing sheet with id=155, first strand: chain 'p' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU p 191 " --> pdb=" O VAL p 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL p 187 " --> pdb=" O GLU p 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL p 193 " --> pdb=" O PRO p 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA p 195 " --> pdb=" O GLU p 183 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLU p 183 " --> pdb=" O ALA p 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET p 197 " --> pdb=" O ILE p 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE p 181 " --> pdb=" O MET p 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA p 199 " --> pdb=" O GLY p 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR p 152 " --> pdb=" O LEU p 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE p 178 " --> pdb=" O THR p 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR p 154 " --> pdb=" O ILE p 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG p 180 " --> pdb=" O THR p 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY p 100 " --> pdb=" O ILE p 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN p 155 " --> pdb=" O GLY p 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA p 102 " --> pdb=" O ASN p 155 " (cutoff:3.500A) Processing sheet with id=156, first strand: chain 'p' and resid 82 through 84 Processing sheet with id=157, first strand: chain 'q' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU q 191 " --> pdb=" O VAL q 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL q 187 " --> pdb=" O GLU q 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL q 193 " --> pdb=" O PRO q 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA q 195 " --> pdb=" O GLU q 183 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N GLU q 183 " --> pdb=" O ALA q 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET q 197 " --> pdb=" O ILE q 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE q 181 " --> pdb=" O MET q 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA q 199 " --> pdb=" O GLY q 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR q 152 " --> pdb=" O LEU q 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE q 178 " --> pdb=" O THR q 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR q 154 " --> pdb=" O ILE q 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG q 180 " --> pdb=" O THR q 154 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N GLY q 100 " --> pdb=" O ILE q 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN q 155 " --> pdb=" O GLY q 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA q 102 " --> pdb=" O ASN q 155 " (cutoff:3.500A) Processing sheet with id=158, first strand: chain 'q' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU q 191 " --> pdb=" O VAL q 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL q 187 " --> pdb=" O GLU q 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL q 193 " --> pdb=" O PRO q 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA q 195 " --> pdb=" O GLU q 183 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N GLU q 183 " --> pdb=" O ALA q 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET q 197 " --> pdb=" O ILE q 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE q 181 " --> pdb=" O MET q 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA q 199 " --> pdb=" O GLY q 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR q 152 " --> pdb=" O LEU q 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE q 178 " --> pdb=" O THR q 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR q 154 " --> pdb=" O ILE q 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG q 180 " --> pdb=" O THR q 154 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N GLY q 100 " --> pdb=" O ILE q 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN q 155 " --> pdb=" O GLY q 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA q 102 " --> pdb=" O ASN q 155 " (cutoff:3.500A) Processing sheet with id=159, first strand: chain 'q' and resid 82 through 84 Processing sheet with id=160, first strand: chain 'r' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU r 191 " --> pdb=" O VAL r 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL r 187 " --> pdb=" O GLU r 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL r 193 " --> pdb=" O PRO r 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA r 195 " --> pdb=" O GLU r 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU r 183 " --> pdb=" O ALA r 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET r 197 " --> pdb=" O ILE r 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE r 181 " --> pdb=" O MET r 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA r 199 " --> pdb=" O GLY r 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR r 152 " --> pdb=" O LEU r 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE r 178 " --> pdb=" O THR r 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR r 154 " --> pdb=" O ILE r 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG r 180 " --> pdb=" O THR r 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY r 100 " --> pdb=" O ILE r 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN r 155 " --> pdb=" O GLY r 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA r 102 " --> pdb=" O ASN r 155 " (cutoff:3.500A) Processing sheet with id=161, first strand: chain 'r' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU r 191 " --> pdb=" O VAL r 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL r 187 " --> pdb=" O GLU r 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL r 193 " --> pdb=" O PRO r 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA r 195 " --> pdb=" O GLU r 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU r 183 " --> pdb=" O ALA r 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET r 197 " --> pdb=" O ILE r 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE r 181 " --> pdb=" O MET r 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA r 199 " --> pdb=" O GLY r 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR r 152 " --> pdb=" O LEU r 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE r 178 " --> pdb=" O THR r 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR r 154 " --> pdb=" O ILE r 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG r 180 " --> pdb=" O THR r 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY r 100 " --> pdb=" O ILE r 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN r 155 " --> pdb=" O GLY r 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA r 102 " --> pdb=" O ASN r 155 " (cutoff:3.500A) Processing sheet with id=162, first strand: chain 'r' and resid 82 through 84 Processing sheet with id=163, first strand: chain 's' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU s 191 " --> pdb=" O VAL s 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL s 187 " --> pdb=" O GLU s 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL s 193 " --> pdb=" O PRO s 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA s 195 " --> pdb=" O GLU s 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU s 183 " --> pdb=" O ALA s 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET s 197 " --> pdb=" O ILE s 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE s 181 " --> pdb=" O MET s 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA s 199 " --> pdb=" O GLY s 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR s 152 " --> pdb=" O LEU s 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE s 178 " --> pdb=" O THR s 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR s 154 " --> pdb=" O ILE s 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG s 180 " --> pdb=" O THR s 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY s 100 " --> pdb=" O ILE s 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN s 155 " --> pdb=" O GLY s 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA s 102 " --> pdb=" O ASN s 155 " (cutoff:3.500A) Processing sheet with id=164, first strand: chain 's' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU s 191 " --> pdb=" O VAL s 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL s 187 " --> pdb=" O GLU s 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL s 193 " --> pdb=" O PRO s 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA s 195 " --> pdb=" O GLU s 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU s 183 " --> pdb=" O ALA s 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET s 197 " --> pdb=" O ILE s 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE s 181 " --> pdb=" O MET s 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA s 199 " --> pdb=" O GLY s 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR s 152 " --> pdb=" O LEU s 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE s 178 " --> pdb=" O THR s 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR s 154 " --> pdb=" O ILE s 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG s 180 " --> pdb=" O THR s 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY s 100 " --> pdb=" O ILE s 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN s 155 " --> pdb=" O GLY s 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA s 102 " --> pdb=" O ASN s 155 " (cutoff:3.500A) Processing sheet with id=165, first strand: chain 's' and resid 82 through 84 Processing sheet with id=166, first strand: chain 't' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU t 191 " --> pdb=" O VAL t 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL t 187 " --> pdb=" O GLU t 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL t 193 " --> pdb=" O PRO t 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA t 195 " --> pdb=" O GLU t 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU t 183 " --> pdb=" O ALA t 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET t 197 " --> pdb=" O ILE t 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE t 181 " --> pdb=" O MET t 197 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N ALA t 199 " --> pdb=" O GLY t 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR t 152 " --> pdb=" O LEU t 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE t 178 " --> pdb=" O THR t 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR t 154 " --> pdb=" O ILE t 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG t 180 " --> pdb=" O THR t 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY t 100 " --> pdb=" O ILE t 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN t 155 " --> pdb=" O GLY t 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA t 102 " --> pdb=" O ASN t 155 " (cutoff:3.500A) Processing sheet with id=167, first strand: chain 't' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU t 191 " --> pdb=" O VAL t 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL t 187 " --> pdb=" O GLU t 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL t 193 " --> pdb=" O PRO t 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA t 195 " --> pdb=" O GLU t 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU t 183 " --> pdb=" O ALA t 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET t 197 " --> pdb=" O ILE t 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE t 181 " --> pdb=" O MET t 197 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N ALA t 199 " --> pdb=" O GLY t 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR t 152 " --> pdb=" O LEU t 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE t 178 " --> pdb=" O THR t 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR t 154 " --> pdb=" O ILE t 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG t 180 " --> pdb=" O THR t 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY t 100 " --> pdb=" O ILE t 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN t 155 " --> pdb=" O GLY t 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA t 102 " --> pdb=" O ASN t 155 " (cutoff:3.500A) Processing sheet with id=168, first strand: chain 't' and resid 82 through 84 Processing sheet with id=169, first strand: chain 'u' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU u 191 " --> pdb=" O VAL u 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL u 187 " --> pdb=" O GLU u 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL u 193 " --> pdb=" O PRO u 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA u 195 " --> pdb=" O GLU u 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU u 183 " --> pdb=" O ALA u 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET u 197 " --> pdb=" O ILE u 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE u 181 " --> pdb=" O MET u 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA u 199 " --> pdb=" O GLY u 179 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N THR u 152 " --> pdb=" O LEU u 176 " (cutoff:3.500A) removed outlier: 7.846A pdb=" N ILE u 178 " --> pdb=" O THR u 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR u 154 " --> pdb=" O ILE u 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG u 180 " --> pdb=" O THR u 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY u 100 " --> pdb=" O ILE u 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN u 155 " --> pdb=" O GLY u 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA u 102 " --> pdb=" O ASN u 155 " (cutoff:3.500A) Processing sheet with id=170, first strand: chain 'u' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU u 191 " --> pdb=" O VAL u 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL u 187 " --> pdb=" O GLU u 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL u 193 " --> pdb=" O PRO u 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA u 195 " --> pdb=" O GLU u 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU u 183 " --> pdb=" O ALA u 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET u 197 " --> pdb=" O ILE u 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE u 181 " --> pdb=" O MET u 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA u 199 " --> pdb=" O GLY u 179 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N THR u 152 " --> pdb=" O LEU u 176 " (cutoff:3.500A) removed outlier: 7.846A pdb=" N ILE u 178 " --> pdb=" O THR u 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR u 154 " --> pdb=" O ILE u 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG u 180 " --> pdb=" O THR u 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY u 100 " --> pdb=" O ILE u 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN u 155 " --> pdb=" O GLY u 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA u 102 " --> pdb=" O ASN u 155 " (cutoff:3.500A) Processing sheet with id=171, first strand: chain 'u' and resid 82 through 84 Processing sheet with id=172, first strand: chain 'v' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU v 191 " --> pdb=" O VAL v 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL v 187 " --> pdb=" O GLU v 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL v 193 " --> pdb=" O PRO v 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA v 195 " --> pdb=" O GLU v 183 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLU v 183 " --> pdb=" O ALA v 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET v 197 " --> pdb=" O ILE v 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE v 181 " --> pdb=" O MET v 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA v 199 " --> pdb=" O GLY v 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR v 152 " --> pdb=" O LEU v 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE v 178 " --> pdb=" O THR v 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR v 154 " --> pdb=" O ILE v 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG v 180 " --> pdb=" O THR v 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY v 100 " --> pdb=" O ILE v 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN v 155 " --> pdb=" O GLY v 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA v 102 " --> pdb=" O ASN v 155 " (cutoff:3.500A) Processing sheet with id=173, first strand: chain 'v' and resid 30 through 38 removed outlier: 6.509A pdb=" N GLU v 191 " --> pdb=" O VAL v 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL v 187 " --> pdb=" O GLU v 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL v 193 " --> pdb=" O PRO v 185 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ALA v 195 " --> pdb=" O GLU v 183 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLU v 183 " --> pdb=" O ALA v 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET v 197 " --> pdb=" O ILE v 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE v 181 " --> pdb=" O MET v 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA v 199 " --> pdb=" O GLY v 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR v 152 " --> pdb=" O LEU v 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE v 178 " --> pdb=" O THR v 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR v 154 " --> pdb=" O ILE v 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG v 180 " --> pdb=" O THR v 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY v 100 " --> pdb=" O ILE v 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN v 155 " --> pdb=" O GLY v 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA v 102 " --> pdb=" O ASN v 155 " (cutoff:3.500A) Processing sheet with id=174, first strand: chain 'v' and resid 82 through 84 Processing sheet with id=175, first strand: chain 'w' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU w 191 " --> pdb=" O VAL w 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL w 187 " --> pdb=" O GLU w 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL w 193 " --> pdb=" O PRO w 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA w 195 " --> pdb=" O GLU w 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU w 183 " --> pdb=" O ALA w 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET w 197 " --> pdb=" O ILE w 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE w 181 " --> pdb=" O MET w 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA w 199 " --> pdb=" O GLY w 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR w 152 " --> pdb=" O LEU w 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE w 178 " --> pdb=" O THR w 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR w 154 " --> pdb=" O ILE w 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG w 180 " --> pdb=" O THR w 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY w 100 " --> pdb=" O ILE w 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN w 155 " --> pdb=" O GLY w 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA w 102 " --> pdb=" O ASN w 155 " (cutoff:3.500A) Processing sheet with id=176, first strand: chain 'w' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU w 191 " --> pdb=" O VAL w 187 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL w 187 " --> pdb=" O GLU w 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL w 193 " --> pdb=" O PRO w 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA w 195 " --> pdb=" O GLU w 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU w 183 " --> pdb=" O ALA w 195 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N MET w 197 " --> pdb=" O ILE w 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE w 181 " --> pdb=" O MET w 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA w 199 " --> pdb=" O GLY w 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR w 152 " --> pdb=" O LEU w 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE w 178 " --> pdb=" O THR w 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR w 154 " --> pdb=" O ILE w 178 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ARG w 180 " --> pdb=" O THR w 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY w 100 " --> pdb=" O ILE w 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN w 155 " --> pdb=" O GLY w 100 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N ALA w 102 " --> pdb=" O ASN w 155 " (cutoff:3.500A) Processing sheet with id=177, first strand: chain 'w' and resid 82 through 84 Processing sheet with id=178, first strand: chain 'x' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU x 191 " --> pdb=" O VAL x 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL x 187 " --> pdb=" O GLU x 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL x 193 " --> pdb=" O PRO x 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA x 195 " --> pdb=" O GLU x 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU x 183 " --> pdb=" O ALA x 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET x 197 " --> pdb=" O ILE x 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE x 181 " --> pdb=" O MET x 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA x 199 " --> pdb=" O GLY x 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR x 152 " --> pdb=" O LEU x 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE x 178 " --> pdb=" O THR x 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR x 154 " --> pdb=" O ILE x 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG x 180 " --> pdb=" O THR x 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY x 100 " --> pdb=" O ILE x 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN x 155 " --> pdb=" O GLY x 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA x 102 " --> pdb=" O ASN x 155 " (cutoff:3.500A) Processing sheet with id=179, first strand: chain 'x' and resid 30 through 38 removed outlier: 6.508A pdb=" N GLU x 191 " --> pdb=" O VAL x 187 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL x 187 " --> pdb=" O GLU x 191 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL x 193 " --> pdb=" O PRO x 185 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA x 195 " --> pdb=" O GLU x 183 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU x 183 " --> pdb=" O ALA x 195 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N MET x 197 " --> pdb=" O ILE x 181 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE x 181 " --> pdb=" O MET x 197 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA x 199 " --> pdb=" O GLY x 179 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR x 152 " --> pdb=" O LEU x 176 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ILE x 178 " --> pdb=" O THR x 152 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR x 154 " --> pdb=" O ILE x 178 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N ARG x 180 " --> pdb=" O THR x 154 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY x 100 " --> pdb=" O ILE x 153 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ASN x 155 " --> pdb=" O GLY x 100 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ALA x 102 " --> pdb=" O ASN x 155 " (cutoff:3.500A) Processing sheet with id=180, first strand: chain 'x' and resid 82 through 84 6060 hydrogen bonds defined for protein. 16920 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: 69.73 Time building geometry restraints manager: 32.29 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.31: 20284 1.31 - 1.43: 23763 1.43 - 1.55: 64157 1.55 - 1.67: 516 1.67 - 1.80: 900 Bond restraints: 109620 Sorted by residual: bond pdb=" CB HIS w 220 " pdb=" CG HIS w 220 " ideal model delta sigma weight residual 1.497 1.422 0.075 1.40e-02 5.10e+03 2.88e+01 bond pdb=" CB HIS Z 220 " pdb=" CG HIS Z 220 " ideal model delta sigma weight residual 1.497 1.422 0.075 1.40e-02 5.10e+03 2.88e+01 bond pdb=" CB HIS Y 220 " pdb=" CG HIS Y 220 " ideal model delta sigma weight residual 1.497 1.422 0.075 1.40e-02 5.10e+03 2.88e+01 bond pdb=" CB HIS M 220 " pdb=" CG HIS M 220 " ideal model delta sigma weight residual 1.497 1.422 0.075 1.40e-02 5.10e+03 2.88e+01 bond pdb=" CB HIS S 220 " pdb=" CG HIS S 220 " ideal model delta sigma weight residual 1.497 1.422 0.075 1.40e-02 5.10e+03 2.88e+01 ... (remaining 109615 not shown) Histogram of bond angle deviations from ideal: 97.47 - 104.66: 2478 104.66 - 111.85: 50460 111.85 - 119.04: 42143 119.04 - 126.23: 52099 126.23 - 133.42: 960 Bond angle restraints: 148140 Sorted by residual: angle pdb=" N ILE u 156 " pdb=" CA ILE u 156 " pdb=" C ILE u 156 " ideal model delta sigma weight residual 113.53 102.86 10.67 9.80e-01 1.04e+00 1.18e+02 angle pdb=" N ILE W 156 " pdb=" CA ILE W 156 " pdb=" C ILE W 156 " ideal model delta sigma weight residual 113.53 102.86 10.67 9.80e-01 1.04e+00 1.18e+02 angle pdb=" N ILE 2 156 " pdb=" CA ILE 2 156 " pdb=" C ILE 2 156 " ideal model delta sigma weight residual 113.53 102.86 10.67 9.80e-01 1.04e+00 1.18e+02 angle pdb=" N ILE Q 156 " pdb=" CA ILE Q 156 " pdb=" C ILE Q 156 " ideal model delta sigma weight residual 113.53 102.86 10.67 9.80e-01 1.04e+00 1.18e+02 angle pdb=" N ILE m 156 " pdb=" CA ILE m 156 " pdb=" C ILE m 156 " ideal model delta sigma weight residual 113.53 102.86 10.67 9.80e-01 1.04e+00 1.18e+02 ... (remaining 148135 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.38: 65340 15.38 - 30.75: 1740 30.75 - 46.13: 180 46.13 - 61.51: 240 61.51 - 76.88: 240 Dihedral angle restraints: 67740 sinusoidal: 27420 harmonic: 40320 Sorted by residual: dihedral pdb=" N HIS J 170 " pdb=" C HIS J 170 " pdb=" CA HIS J 170 " pdb=" CB HIS J 170 " ideal model delta harmonic sigma weight residual 122.80 130.39 -7.59 0 2.50e+00 1.60e-01 9.21e+00 dihedral pdb=" N HIS b 170 " pdb=" C HIS b 170 " pdb=" CA HIS b 170 " pdb=" CB HIS b 170 " ideal model delta harmonic sigma weight residual 122.80 130.39 -7.59 0 2.50e+00 1.60e-01 9.21e+00 dihedral pdb=" N HIS p 170 " pdb=" C HIS p 170 " pdb=" CA HIS p 170 " pdb=" CB HIS p 170 " ideal model delta harmonic sigma weight residual 122.80 130.39 -7.59 0 2.50e+00 1.60e-01 9.21e+00 ... (remaining 67737 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.080: 11780 0.080 - 0.161: 4720 0.161 - 0.241: 708 0.241 - 0.322: 72 0.322 - 0.402: 60 Chirality restraints: 17340 Sorted by residual: chirality pdb=" CA HIS 4 170 " pdb=" N HIS 4 170 " pdb=" C HIS 4 170 " pdb=" CB HIS 4 170 " both_signs ideal model delta sigma weight residual False 2.51 2.11 0.40 2.00e-01 2.50e+01 4.04e+00 chirality pdb=" CA HIS W 170 " pdb=" N HIS W 170 " pdb=" C HIS W 170 " pdb=" CB HIS W 170 " both_signs ideal model delta sigma weight residual False 2.51 2.11 0.40 2.00e-01 2.50e+01 4.04e+00 chirality pdb=" CA HIS u 170 " pdb=" N HIS u 170 " pdb=" C HIS u 170 " pdb=" CB HIS u 170 " both_signs ideal model delta sigma weight residual False 2.51 2.11 0.40 2.00e-01 2.50e+01 4.04e+00 ... (remaining 17337 not shown) Planarity restraints: 18900 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR s 65 " -0.055 2.00e-02 2.50e+03 2.94e-02 1.73e+01 pdb=" CG TYR s 65 " 0.023 2.00e-02 2.50e+03 pdb=" CD1 TYR s 65 " 0.020 2.00e-02 2.50e+03 pdb=" CD2 TYR s 65 " 0.023 2.00e-02 2.50e+03 pdb=" CE1 TYR s 65 " 0.016 2.00e-02 2.50e+03 pdb=" CE2 TYR s 65 " 0.012 2.00e-02 2.50e+03 pdb=" CZ TYR s 65 " 0.006 2.00e-02 2.50e+03 pdb=" OH TYR s 65 " -0.045 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR f 65 " -0.055 2.00e-02 2.50e+03 2.94e-02 1.73e+01 pdb=" CG TYR f 65 " 0.023 2.00e-02 2.50e+03 pdb=" CD1 TYR f 65 " 0.020 2.00e-02 2.50e+03 pdb=" CD2 TYR f 65 " 0.023 2.00e-02 2.50e+03 pdb=" CE1 TYR f 65 " 0.016 2.00e-02 2.50e+03 pdb=" CE2 TYR f 65 " 0.012 2.00e-02 2.50e+03 pdb=" CZ TYR f 65 " 0.006 2.00e-02 2.50e+03 pdb=" OH TYR f 65 " -0.045 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR B 65 " -0.055 2.00e-02 2.50e+03 2.94e-02 1.73e+01 pdb=" CG TYR B 65 " 0.023 2.00e-02 2.50e+03 pdb=" CD1 TYR B 65 " 0.020 2.00e-02 2.50e+03 pdb=" CD2 TYR B 65 " 0.023 2.00e-02 2.50e+03 pdb=" CE1 TYR B 65 " 0.016 2.00e-02 2.50e+03 pdb=" CE2 TYR B 65 " 0.012 2.00e-02 2.50e+03 pdb=" CZ TYR B 65 " 0.006 2.00e-02 2.50e+03 pdb=" OH TYR B 65 " -0.045 2.00e-02 2.50e+03 ... (remaining 18897 not shown) Histogram of nonbonded interaction distances: 2.39 - 2.89: 42000 2.89 - 3.39: 102492 3.39 - 3.90: 184396 3.90 - 4.40: 206844 4.40 - 4.90: 342535 Nonbonded interactions: 878267 Sorted by model distance: nonbonded pdb=" N ILE I 156 " pdb=" N GLY I 157 " model vdw 2.390 2.560 nonbonded pdb=" N ILE K 156 " pdb=" N GLY K 157 " model vdw 2.390 2.560 nonbonded pdb=" N ILE C 156 " pdb=" N GLY C 157 " model vdw 2.390 2.560 nonbonded pdb=" N ILE 4 156 " pdb=" N GLY 4 157 " model vdw 2.390 2.560 nonbonded pdb=" N ILE 8 156 " pdb=" N GLY 8 157 " model vdw 2.390 2.560 ... (remaining 878262 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 5.650 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.070 Extract box with map and model: 30.910 Check model and map are aligned: 1.180 Set scattering table: 0.750 Process input model: 240.010 Find NCS groups from input model: 6.400 Set up NCS constraints: 1.470 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:2.420 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 288.880 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8443 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 : 0.019 0.083 109620 Z= 1.286 Angle : 1.626 10.853 148140 Z= 1.125 Chirality : 0.086 0.402 17340 Planarity : 0.008 0.029 18900 Dihedral : 10.325 76.884 41580 Min Nonbonded Distance : 2.390 Molprobity Statistics. All-atom Clashscore : 0.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.30 % Favored : 98.70 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.44 (0.07), residues: 13860 helix: 0.76 (0.06), residues: 5220 sheet: 1.96 (0.08), residues: 3240 loop : 0.70 (0.09), residues: 5400 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.003 TRP l 163 HIS 0.010 0.002 HIS C 220 PHE 0.018 0.003 PHE h 164 TYR 0.055 0.016 TYR f 65 ARG 0.004 0.001 ARG R 46 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27720 Ramachandran restraints generated. 13860 Oldfield, 0 Emsley, 13860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27720 Ramachandran restraints generated. 13860 Oldfield, 0 Emsley, 13860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3900 residues out of total 11400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3900 time to evaluate : 9.428 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 2 GLU cc_start: 0.7002 (tp30) cc_final: 0.6615 (pm20) REVERT: B 2 GLU cc_start: 0.6874 (tp30) cc_final: 0.6649 (pm20) REVERT: B 34 MET cc_start: 0.8419 (mtt) cc_final: 0.8214 (mtt) REVERT: B 118 ASP cc_start: 0.8622 (p0) cc_final: 0.8332 (p0) REVERT: B 208 MET cc_start: 0.8365 (mtp) cc_final: 0.8098 (mtp) REVERT: C 2 GLU cc_start: 0.7067 (tp30) cc_final: 0.6415 (pm20) REVERT: D 2 GLU cc_start: 0.7249 (tp30) cc_final: 0.6661 (pm20) REVERT: E 2 GLU cc_start: 0.7299 (tp30) cc_final: 0.6802 (pm20) REVERT: F 2 GLU cc_start: 0.7299 (tp30) cc_final: 0.6801 (pm20) REVERT: G 2 GLU cc_start: 0.7002 (tp30) cc_final: 0.6615 (pm20) REVERT: H 2 GLU cc_start: 0.6874 (tp30) cc_final: 0.6649 (pm20) REVERT: H 34 MET cc_start: 0.8419 (mtt) cc_final: 0.8213 (mtt) REVERT: H 118 ASP cc_start: 0.8622 (p0) cc_final: 0.8332 (p0) REVERT: H 208 MET cc_start: 0.8365 (mtp) cc_final: 0.8098 (mtp) REVERT: I 2 GLU cc_start: 0.7067 (tp30) cc_final: 0.6415 (pm20) REVERT: J 2 GLU cc_start: 0.7249 (tp30) cc_final: 0.6661 (pm20) REVERT: K 2 GLU cc_start: 0.7069 (tp30) cc_final: 0.6415 (pm20) REVERT: L 2 GLU cc_start: 0.7252 (tp30) cc_final: 0.6663 (pm20) REVERT: M 2 GLU cc_start: 0.7297 (tp30) cc_final: 0.6801 (pm20) REVERT: N 2 GLU cc_start: 0.7010 (tp30) cc_final: 0.6614 (pm20) REVERT: O 2 GLU cc_start: 0.6875 (tp30) cc_final: 0.6651 (pm20) REVERT: O 34 MET cc_start: 0.8423 (mtt) cc_final: 0.8207 (mtt) REVERT: O 118 ASP cc_start: 0.8626 (p0) cc_final: 0.8335 (p0) REVERT: O 208 MET cc_start: 0.8365 (mtp) cc_final: 0.8098 (mtp) REVERT: P 2 GLU cc_start: 0.6875 (tp30) cc_final: 0.6651 (pm20) REVERT: P 34 MET cc_start: 0.8423 (mtt) cc_final: 0.8206 (mtt) REVERT: P 118 ASP cc_start: 0.8626 (p0) cc_final: 0.8335 (p0) REVERT: P 208 MET cc_start: 0.8365 (mtp) cc_final: 0.8090 (mtp) REVERT: Q 2 GLU cc_start: 0.7069 (tp30) cc_final: 0.6415 (pm20) REVERT: R 2 GLU cc_start: 0.7252 (tp30) cc_final: 0.6663 (pm20) REVERT: S 2 GLU cc_start: 0.7297 (tp30) cc_final: 0.6801 (pm20) REVERT: T 2 GLU cc_start: 0.7010 (tp30) cc_final: 0.6615 (pm20) REVERT: U 2 GLU cc_start: 0.7009 (tp30) cc_final: 0.6618 (pm20) REVERT: V 2 GLU cc_start: 0.6861 (tp30) cc_final: 0.6643 (pm20) REVERT: V 34 MET cc_start: 0.8430 (mtt) cc_final: 0.8211 (mtt) REVERT: V 118 ASP cc_start: 0.8621 (p0) cc_final: 0.8336 (p0) REVERT: V 208 MET cc_start: 0.8359 (mtp) cc_final: 0.8096 (mtp) REVERT: W 2 GLU cc_start: 0.7070 (tp30) cc_final: 0.6416 (pm20) REVERT: X 2 GLU cc_start: 0.7249 (tp30) cc_final: 0.6661 (pm20) REVERT: Y 2 GLU cc_start: 0.7297 (tp30) cc_final: 0.6800 (pm20) REVERT: Z 2 GLU cc_start: 0.7297 (tp30) cc_final: 0.6801 (pm20) REVERT: 0 2 GLU cc_start: 0.7010 (tp30) cc_final: 0.6614 (pm20) REVERT: 1 2 GLU cc_start: 0.6875 (tp30) cc_final: 0.6651 (pm20) REVERT: 1 34 MET cc_start: 0.8423 (mtt) cc_final: 0.8205 (mtt) REVERT: 1 118 ASP cc_start: 0.8626 (p0) cc_final: 0.8335 (p0) REVERT: 1 208 MET cc_start: 0.8365 (mtp) cc_final: 0.8094 (mtp) REVERT: 2 2 GLU cc_start: 0.7069 (tp30) cc_final: 0.6414 (pm20) REVERT: 3 2 GLU cc_start: 0.7252 (tp30) cc_final: 0.6663 (pm20) REVERT: 4 2 GLU cc_start: 0.7067 (tp30) cc_final: 0.6415 (pm20) REVERT: 5 2 GLU cc_start: 0.7249 (tp30) cc_final: 0.6661 (pm20) REVERT: 6 2 GLU cc_start: 0.7299 (tp30) cc_final: 0.6802 (pm20) REVERT: 7 2 GLU cc_start: 0.7002 (tp30) cc_final: 0.6615 (pm20) REVERT: 8 2 GLU cc_start: 0.6874 (tp30) cc_final: 0.6649 (pm20) REVERT: 8 34 MET cc_start: 0.8419 (mtt) cc_final: 0.8213 (mtt) REVERT: 8 118 ASP cc_start: 0.8622 (p0) cc_final: 0.8332 (p0) REVERT: 8 208 MET cc_start: 0.8365 (mtp) cc_final: 0.8098 (mtp) REVERT: 9 2 GLU cc_start: 0.6878 (tp30) cc_final: 0.6651 (pm20) REVERT: 9 34 MET cc_start: 0.8424 (mtt) cc_final: 0.8211 (mtt) REVERT: 9 118 ASP cc_start: 0.8621 (p0) cc_final: 0.8332 (p0) REVERT: 9 208 MET cc_start: 0.8358 (mtp) cc_final: 0.8084 (mtp) REVERT: a 2 GLU cc_start: 0.7067 (tp30) cc_final: 0.6416 (pm20) REVERT: b 2 GLU cc_start: 0.7258 (tp30) cc_final: 0.6662 (pm20) REVERT: c 2 GLU cc_start: 0.7294 (tp30) cc_final: 0.6799 (pm20) REVERT: d 2 GLU cc_start: 0.7006 (tp30) cc_final: 0.6617 (pm20) REVERT: e 2 GLU cc_start: 0.7006 (tp30) cc_final: 0.6618 (pm20) REVERT: f 2 GLU cc_start: 0.6878 (tp30) cc_final: 0.6651 (pm20) REVERT: f 34 MET cc_start: 0.8424 (mtt) cc_final: 0.8209 (mtt) REVERT: f 118 ASP cc_start: 0.8621 (p0) cc_final: 0.8332 (p0) REVERT: f 208 MET cc_start: 0.8358 (mtp) cc_final: 0.8087 (mtp) REVERT: g 2 GLU cc_start: 0.7067 (tp30) cc_final: 0.6416 (pm20) REVERT: h 2 GLU cc_start: 0.7258 (tp30) cc_final: 0.6662 (pm20) REVERT: i 2 GLU cc_start: 0.7294 (tp30) cc_final: 0.6800 (pm20) REVERT: j 2 GLU cc_start: 0.7297 (tp30) cc_final: 0.6800 (pm20) REVERT: k 2 GLU cc_start: 0.7009 (tp30) cc_final: 0.6618 (pm20) REVERT: l 2 GLU cc_start: 0.6861 (tp30) cc_final: 0.6643 (pm20) REVERT: l 34 MET cc_start: 0.8430 (mtt) cc_final: 0.8208 (mtt) REVERT: l 118 ASP cc_start: 0.8621 (p0) cc_final: 0.8336 (p0) REVERT: l 208 MET cc_start: 0.8359 (mtp) cc_final: 0.8088 (mtp) REVERT: m 2 GLU cc_start: 0.7070 (tp30) cc_final: 0.6417 (pm20) REVERT: n 2 GLU cc_start: 0.7249 (tp30) cc_final: 0.6661 (pm20) REVERT: o 2 GLU cc_start: 0.7066 (tp30) cc_final: 0.6416 (pm20) REVERT: p 2 GLU cc_start: 0.7258 (tp30) cc_final: 0.6663 (pm20) REVERT: q 2 GLU cc_start: 0.7294 (tp30) cc_final: 0.6800 (pm20) REVERT: r 2 GLU cc_start: 0.7006 (tp30) cc_final: 0.6617 (pm20) REVERT: s 2 GLU cc_start: 0.6878 (tp30) cc_final: 0.6651 (pm20) REVERT: s 34 MET cc_start: 0.8424 (mtt) cc_final: 0.8211 (mtt) REVERT: s 118 ASP cc_start: 0.8620 (p0) cc_final: 0.8332 (p0) REVERT: s 208 MET cc_start: 0.8358 (mtp) cc_final: 0.8084 (mtp) REVERT: t 2 GLU cc_start: 0.6861 (tp30) cc_final: 0.6643 (pm20) REVERT: t 34 MET cc_start: 0.8430 (mtt) cc_final: 0.8208 (mtt) REVERT: t 118 ASP cc_start: 0.8621 (p0) cc_final: 0.8336 (p0) REVERT: t 208 MET cc_start: 0.8359 (mtp) cc_final: 0.8088 (mtp) REVERT: u 2 GLU cc_start: 0.7069 (tp30) cc_final: 0.6416 (pm20) REVERT: v 2 GLU cc_start: 0.7249 (tp30) cc_final: 0.6661 (pm20) REVERT: w 2 GLU cc_start: 0.7297 (tp30) cc_final: 0.6800 (pm20) REVERT: x 2 GLU cc_start: 0.7009 (tp30) cc_final: 0.6618 (pm20) outliers start: 0 outliers final: 0 residues processed: 3900 average time/residue: 0.9471 time to fit residues: 6220.2814 Evaluate side-chains 1740 residues out of total 11400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1740 time to evaluate : 9.413 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1380 random chunks: chunk 1165 optimal weight: 1.9990 chunk 1045 optimal weight: 0.7980 chunk 580 optimal weight: 0.7980 chunk 357 optimal weight: 0.7980 chunk 705 optimal weight: 0.8980 chunk 558 optimal weight: 1.9990 chunk 1081 optimal weight: 0.0020 chunk 418 optimal weight: 0.8980 chunk 657 optimal weight: 0.9990 chunk 805 optimal weight: 2.9990 chunk 1253 optimal weight: 2.9990 overall best weight: 0.6588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 162 GLN C 23 HIS C 45 HIS ** D 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 162 GLN ** D 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 206 HIS E 26 HIS E 45 HIS F 26 HIS F 45 HIS G 162 GLN I 23 HIS I 45 HIS ** J 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 162 GLN ** J 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 206 HIS K 23 HIS K 45 HIS ** L 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 162 GLN ** L 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 206 HIS M 26 HIS M 45 HIS N 162 GLN P 206 HIS Q 23 HIS Q 45 HIS ** R 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 162 GLN ** R 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 206 HIS S 26 HIS S 45 HIS T 162 GLN U 162 GLN W 23 HIS W 45 HIS X 162 GLN ** X 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 26 HIS Y 45 HIS Z 26 HIS Z 45 HIS 0 162 GLN 1 206 HIS 2 23 HIS 2 45 HIS ** 3 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 162 GLN 3 206 HIS 4 23 HIS 4 45 HIS ** 5 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 162 GLN 5 206 HIS 6 26 HIS 6 45 HIS 7 162 GLN 9 206 HIS a 23 HIS a 45 HIS b 162 GLN ** b 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 26 HIS c 45 HIS d 162 GLN e 162 GLN f 206 HIS g 23 HIS g 45 HIS h 162 GLN i 26 HIS i 45 HIS j 26 HIS j 45 HIS k 162 GLN l 206 HIS m 23 HIS m 45 HIS n 162 GLN ** n 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 23 HIS o 45 HIS p 162 GLN ** p 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 26 HIS q 45 HIS r 162 GLN s 206 HIS t 206 HIS u 23 HIS u 45 HIS v 162 GLN w 26 HIS w 45 HIS x 162 GLN Total number of N/Q/H flips: 85 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8494 moved from start: 0.3161 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 109620 Z= 0.230 Angle : 0.679 7.258 148140 Z= 0.360 Chirality : 0.049 0.170 17340 Planarity : 0.005 0.033 18900 Dihedral : 4.894 20.404 14880 Min Nonbonded Distance : 2.227 Molprobity Statistics. All-atom Clashscore : 6.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.47 % Favored : 98.53 % Rotamer: Outliers : 2.84 % Allowed : 10.55 % Favored : 86.61 % 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: 2.47 (0.07), residues: 13860 helix: 2.34 (0.07), residues: 5220 sheet: 2.03 (0.09), residues: 3300 loop : 0.75 (0.09), residues: 5340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP q 163 HIS 0.011 0.001 HIS S 26 PHE 0.019 0.003 PHE i 204 TYR 0.009 0.002 TYR W 77 ARG 0.003 0.000 ARG I 7 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27720 Ramachandran restraints generated. 13860 Oldfield, 0 Emsley, 13860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27720 Ramachandran restraints generated. 13860 Oldfield, 0 Emsley, 13860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2598 residues out of total 11400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 324 poor density : 2274 time to evaluate : 9.627 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 34 MET cc_start: 0.8384 (mtt) cc_final: 0.8013 (mtt) REVERT: C 21 MET cc_start: 0.3343 (mmm) cc_final: 0.2839 (mmm) REVERT: E 81 ASN cc_start: 0.9097 (OUTLIER) cc_final: 0.8775 (t0) REVERT: E 118 ASP cc_start: 0.8487 (p0) cc_final: 0.8249 (p0) REVERT: F 81 ASN cc_start: 0.9097 (OUTLIER) cc_final: 0.8774 (t0) REVERT: F 118 ASP cc_start: 0.8487 (p0) cc_final: 0.8251 (p0) REVERT: H 34 MET cc_start: 0.8380 (mtt) cc_final: 0.8013 (mtt) REVERT: I 21 MET cc_start: 0.3343 (mmm) cc_final: 0.2831 (mmm) REVERT: K 21 MET cc_start: 0.3340 (mmm) cc_final: 0.2823 (mmm) REVERT: M 81 ASN cc_start: 0.9098 (OUTLIER) cc_final: 0.8772 (t0) REVERT: M 118 ASP cc_start: 0.8491 (p0) cc_final: 0.8253 (p0) REVERT: O 34 MET cc_start: 0.8356 (mtt) cc_final: 0.7990 (mtt) REVERT: P 34 MET cc_start: 0.8360 (mtt) cc_final: 0.7990 (mtt) REVERT: Q 21 MET cc_start: 0.3341 (mmm) cc_final: 0.2823 (mmm) REVERT: S 81 ASN cc_start: 0.9109 (OUTLIER) cc_final: 0.8784 (t0) REVERT: S 118 ASP cc_start: 0.8491 (p0) cc_final: 0.8254 (p0) REVERT: T 21 MET cc_start: 0.3814 (mmm) cc_final: 0.3055 (mmm) REVERT: V 34 MET cc_start: 0.8379 (mtt) cc_final: 0.8015 (mtt) REVERT: Y 81 ASN cc_start: 0.9097 (OUTLIER) cc_final: 0.8773 (t0) REVERT: Y 118 ASP cc_start: 0.8490 (p0) cc_final: 0.8254 (p0) REVERT: Z 81 ASN cc_start: 0.9098 (OUTLIER) cc_final: 0.8771 (t0) REVERT: Z 118 ASP cc_start: 0.8491 (p0) cc_final: 0.8254 (p0) REVERT: 0 21 MET cc_start: 0.3815 (mmm) cc_final: 0.3055 (mmm) REVERT: 1 34 MET cc_start: 0.8355 (mtt) cc_final: 0.7990 (mtt) REVERT: 2 21 MET cc_start: 0.3333 (mmm) cc_final: 0.2823 (mmm) REVERT: 4 21 MET cc_start: 0.3344 (mmm) cc_final: 0.2839 (mmm) REVERT: 6 81 ASN cc_start: 0.9097 (OUTLIER) cc_final: 0.8773 (t0) REVERT: 6 118 ASP cc_start: 0.8487 (p0) cc_final: 0.8251 (p0) REVERT: 8 34 MET cc_start: 0.8380 (mtt) cc_final: 0.8013 (mtt) REVERT: 9 34 MET cc_start: 0.8376 (mtt) cc_final: 0.8005 (mtt) REVERT: c 81 ASN cc_start: 0.9104 (OUTLIER) cc_final: 0.8782 (t0) REVERT: c 118 ASP cc_start: 0.8488 (p0) cc_final: 0.8254 (p0) REVERT: f 34 MET cc_start: 0.8374 (mtt) cc_final: 0.8005 (mtt) REVERT: i 81 ASN cc_start: 0.9104 (OUTLIER) cc_final: 0.8782 (t0) REVERT: i 118 ASP cc_start: 0.8487 (p0) cc_final: 0.8253 (p0) REVERT: j 81 ASN cc_start: 0.9097 (OUTLIER) cc_final: 0.8772 (t0) REVERT: j 118 ASP cc_start: 0.8490 (p0) cc_final: 0.8257 (p0) REVERT: k 21 MET cc_start: 0.3813 (mmm) cc_final: 0.3062 (mmm) REVERT: l 34 MET cc_start: 0.8379 (mtt) cc_final: 0.8014 (mtt) REVERT: q 81 ASN cc_start: 0.9104 (OUTLIER) cc_final: 0.8782 (t0) REVERT: q 118 ASP cc_start: 0.8488 (p0) cc_final: 0.8254 (p0) REVERT: s 34 MET cc_start: 0.8375 (mtt) cc_final: 0.8005 (mtt) REVERT: t 34 MET cc_start: 0.8379 (mtt) cc_final: 0.8015 (mtt) REVERT: w 81 ASN cc_start: 0.9097 (OUTLIER) cc_final: 0.8771 (t0) REVERT: w 118 ASP cc_start: 0.8490 (p0) cc_final: 0.8257 (p0) REVERT: x 21 MET cc_start: 0.3814 (mmm) cc_final: 0.3063 (mmm) outliers start: 324 outliers final: 204 residues processed: 2490 average time/residue: 1.0336 time to fit residues: 4376.6642 Evaluate side-chains 1920 residues out of total 11400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 216 poor density : 1704 time to evaluate : 9.461 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 61 THR Chi-restraints excluded: chain A residue 76 GLU Chi-restraints excluded: chain A residue 150 SER Chi-restraints excluded: chain A residue 189 ASP Chi-restraints excluded: chain B residue 61 THR Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 189 ASP Chi-restraints excluded: chain B residue 191 GLU Chi-restraints excluded: chain B residue 210 ASP Chi-restraints excluded: chain C residue 61 THR Chi-restraints excluded: chain C residue 150 SER Chi-restraints excluded: chain C residue 189 ASP Chi-restraints excluded: chain D residue 172 GLU Chi-restraints excluded: chain D residue 189 ASP Chi-restraints excluded: chain E residue 61 THR Chi-restraints excluded: chain E residue 81 ASN Chi-restraints excluded: chain E residue 150 SER Chi-restraints excluded: chain E residue 189 ASP Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 81 ASN Chi-restraints excluded: chain F residue 150 SER Chi-restraints excluded: chain F residue 189 ASP Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 76 GLU Chi-restraints excluded: chain G residue 150 SER Chi-restraints excluded: chain G residue 189 ASP Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 132 LEU Chi-restraints excluded: chain H residue 189 ASP Chi-restraints excluded: chain H residue 191 GLU Chi-restraints excluded: chain H residue 210 ASP Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 150 SER Chi-restraints excluded: chain I residue 189 ASP Chi-restraints excluded: chain J residue 172 GLU Chi-restraints excluded: chain J residue 189 ASP Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 150 SER Chi-restraints excluded: chain K residue 189 ASP Chi-restraints excluded: chain L residue 172 GLU Chi-restraints excluded: chain L residue 189 ASP Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 81 ASN Chi-restraints excluded: chain M residue 150 SER Chi-restraints excluded: chain M residue 189 ASP Chi-restraints excluded: chain N residue 61 THR Chi-restraints excluded: chain N residue 76 GLU Chi-restraints excluded: chain N residue 150 SER Chi-restraints excluded: chain N residue 189 ASP Chi-restraints excluded: chain O residue 61 THR Chi-restraints excluded: chain O residue 132 LEU Chi-restraints excluded: chain O residue 189 ASP Chi-restraints excluded: chain O residue 191 GLU Chi-restraints excluded: chain O residue 210 ASP Chi-restraints excluded: chain P residue 61 THR Chi-restraints excluded: chain P residue 132 LEU Chi-restraints excluded: chain P residue 189 ASP Chi-restraints excluded: chain P residue 191 GLU Chi-restraints excluded: chain P residue 210 ASP Chi-restraints excluded: chain Q residue 61 THR Chi-restraints excluded: chain Q residue 150 SER Chi-restraints excluded: chain Q residue 189 ASP Chi-restraints excluded: chain R residue 172 GLU Chi-restraints excluded: chain R residue 189 ASP Chi-restraints excluded: chain S residue 61 THR Chi-restraints excluded: chain S residue 81 ASN Chi-restraints excluded: chain S residue 150 SER Chi-restraints excluded: chain S residue 189 ASP Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 76 GLU Chi-restraints excluded: chain T residue 150 SER Chi-restraints excluded: chain T residue 189 ASP Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 76 GLU Chi-restraints excluded: chain U residue 150 SER Chi-restraints excluded: chain U residue 189 ASP Chi-restraints excluded: chain V residue 61 THR Chi-restraints excluded: chain V residue 132 LEU Chi-restraints excluded: chain V residue 189 ASP Chi-restraints excluded: chain V residue 191 GLU Chi-restraints excluded: chain V residue 210 ASP Chi-restraints excluded: chain W residue 61 THR Chi-restraints excluded: chain W residue 150 SER Chi-restraints excluded: chain W residue 189 ASP Chi-restraints excluded: chain X residue 172 GLU Chi-restraints excluded: chain X residue 189 ASP Chi-restraints excluded: chain Y residue 61 THR Chi-restraints excluded: chain Y residue 81 ASN Chi-restraints excluded: chain Y residue 150 SER Chi-restraints excluded: chain Y residue 189 ASP Chi-restraints excluded: chain Z residue 61 THR Chi-restraints excluded: chain Z residue 81 ASN Chi-restraints excluded: chain Z residue 150 SER Chi-restraints excluded: chain Z residue 189 ASP Chi-restraints excluded: chain 0 residue 61 THR Chi-restraints excluded: chain 0 residue 76 GLU Chi-restraints excluded: chain 0 residue 150 SER Chi-restraints excluded: chain 0 residue 189 ASP Chi-restraints excluded: chain 1 residue 61 THR Chi-restraints excluded: chain 1 residue 132 LEU Chi-restraints excluded: chain 1 residue 189 ASP Chi-restraints excluded: chain 1 residue 191 GLU Chi-restraints excluded: chain 1 residue 210 ASP Chi-restraints excluded: chain 2 residue 61 THR Chi-restraints excluded: chain 2 residue 150 SER Chi-restraints excluded: chain 2 residue 189 ASP Chi-restraints excluded: chain 3 residue 172 GLU Chi-restraints excluded: chain 3 residue 189 ASP Chi-restraints excluded: chain 4 residue 61 THR Chi-restraints excluded: chain 4 residue 150 SER Chi-restraints excluded: chain 4 residue 189 ASP Chi-restraints excluded: chain 5 residue 172 GLU Chi-restraints excluded: chain 5 residue 189 ASP Chi-restraints excluded: chain 6 residue 61 THR Chi-restraints excluded: chain 6 residue 81 ASN Chi-restraints excluded: chain 6 residue 150 SER Chi-restraints excluded: chain 6 residue 189 ASP Chi-restraints excluded: chain 7 residue 61 THR Chi-restraints excluded: chain 7 residue 76 GLU Chi-restraints excluded: chain 7 residue 150 SER Chi-restraints excluded: chain 7 residue 189 ASP Chi-restraints excluded: chain 8 residue 61 THR Chi-restraints excluded: chain 8 residue 132 LEU Chi-restraints excluded: chain 8 residue 189 ASP Chi-restraints excluded: chain 8 residue 191 GLU Chi-restraints excluded: chain 8 residue 210 ASP Chi-restraints excluded: chain 9 residue 61 THR Chi-restraints excluded: chain 9 residue 132 LEU Chi-restraints excluded: chain 9 residue 189 ASP Chi-restraints excluded: chain 9 residue 191 GLU Chi-restraints excluded: chain 9 residue 210 ASP Chi-restraints excluded: chain a residue 61 THR Chi-restraints excluded: chain a residue 150 SER Chi-restraints excluded: chain a residue 189 ASP Chi-restraints excluded: chain b residue 172 GLU Chi-restraints excluded: chain b residue 189 ASP Chi-restraints excluded: chain c residue 61 THR Chi-restraints excluded: chain c residue 81 ASN Chi-restraints excluded: chain c residue 150 SER Chi-restraints excluded: chain c residue 189 ASP Chi-restraints excluded: chain d residue 61 THR Chi-restraints excluded: chain d residue 76 GLU Chi-restraints excluded: chain d residue 150 SER Chi-restraints excluded: chain d residue 189 ASP Chi-restraints excluded: chain e residue 61 THR Chi-restraints excluded: chain e residue 76 GLU Chi-restraints excluded: chain e residue 150 SER Chi-restraints excluded: chain e residue 189 ASP Chi-restraints excluded: chain f residue 61 THR Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain f residue 189 ASP Chi-restraints excluded: chain f residue 191 GLU Chi-restraints excluded: chain f residue 210 ASP Chi-restraints excluded: chain g residue 61 THR Chi-restraints excluded: chain g residue 150 SER Chi-restraints excluded: chain g residue 189 ASP Chi-restraints excluded: chain h residue 172 GLU Chi-restraints excluded: chain h residue 189 ASP Chi-restraints excluded: chain i residue 61 THR Chi-restraints excluded: chain i residue 81 ASN Chi-restraints excluded: chain i residue 150 SER Chi-restraints excluded: chain i residue 189 ASP Chi-restraints excluded: chain j residue 61 THR Chi-restraints excluded: chain j residue 81 ASN Chi-restraints excluded: chain j residue 150 SER Chi-restraints excluded: chain j residue 189 ASP Chi-restraints excluded: chain k residue 61 THR Chi-restraints excluded: chain k residue 76 GLU Chi-restraints excluded: chain k residue 150 SER Chi-restraints excluded: chain k residue 189 ASP Chi-restraints excluded: chain l residue 61 THR Chi-restraints excluded: chain l residue 132 LEU Chi-restraints excluded: chain l residue 189 ASP Chi-restraints excluded: chain l residue 191 GLU Chi-restraints excluded: chain l residue 210 ASP Chi-restraints excluded: chain m residue 61 THR Chi-restraints excluded: chain m residue 150 SER Chi-restraints excluded: chain m residue 189 ASP Chi-restraints excluded: chain n residue 172 GLU Chi-restraints excluded: chain n residue 189 ASP Chi-restraints excluded: chain o residue 61 THR Chi-restraints excluded: chain o residue 150 SER Chi-restraints excluded: chain o residue 189 ASP Chi-restraints excluded: chain p residue 172 GLU Chi-restraints excluded: chain p residue 189 ASP Chi-restraints excluded: chain q residue 61 THR Chi-restraints excluded: chain q residue 81 ASN Chi-restraints excluded: chain q residue 150 SER Chi-restraints excluded: chain q residue 189 ASP Chi-restraints excluded: chain r residue 61 THR Chi-restraints excluded: chain r residue 76 GLU Chi-restraints excluded: chain r residue 150 SER Chi-restraints excluded: chain r residue 189 ASP Chi-restraints excluded: chain s residue 61 THR Chi-restraints excluded: chain s residue 132 LEU Chi-restraints excluded: chain s residue 189 ASP Chi-restraints excluded: chain s residue 191 GLU Chi-restraints excluded: chain s residue 210 ASP Chi-restraints excluded: chain t residue 61 THR Chi-restraints excluded: chain t residue 132 LEU Chi-restraints excluded: chain t residue 189 ASP Chi-restraints excluded: chain t residue 191 GLU Chi-restraints excluded: chain t residue 210 ASP Chi-restraints excluded: chain u residue 61 THR Chi-restraints excluded: chain u residue 150 SER Chi-restraints excluded: chain u residue 189 ASP Chi-restraints excluded: chain v residue 172 GLU Chi-restraints excluded: chain v residue 189 ASP Chi-restraints excluded: chain w residue 61 THR Chi-restraints excluded: chain w residue 81 ASN Chi-restraints excluded: chain w residue 150 SER Chi-restraints excluded: chain w residue 189 ASP Chi-restraints excluded: chain x residue 61 THR Chi-restraints excluded: chain x residue 76 GLU Chi-restraints excluded: chain x residue 150 SER Chi-restraints excluded: chain x residue 189 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1380 random chunks: chunk 696 optimal weight: 2.9990 chunk 388 optimal weight: 7.9990 chunk 1043 optimal weight: 3.9990 chunk 853 optimal weight: 0.8980 chunk 345 optimal weight: 10.0000 chunk 1255 optimal weight: 2.9990 chunk 1356 optimal weight: 4.9990 chunk 1118 optimal weight: 4.9990 chunk 1244 optimal weight: 20.0000 chunk 428 optimal weight: 9.9990 chunk 1007 optimal weight: 1.9990 overall best weight: 2.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 45 HIS ** A 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 162 GLN A 206 HIS B 45 HIS B 98 ASN ** C 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 206 HIS ** D 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 45 HIS D 98 ASN D 162 GLN D 206 HIS E 81 ASN E 98 ASN F 81 ASN F 98 ASN G 45 HIS ** G 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 162 GLN G 206 HIS H 45 HIS H 98 ASN ** I 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 206 HIS ** J 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 45 HIS J 98 ASN J 162 GLN J 206 HIS ** K 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 45 HIS L 98 ASN L 162 GLN L 206 HIS M 81 ASN M 98 ASN N 45 HIS ** N 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 162 GLN N 206 HIS ** O 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 45 HIS O 98 ASN P 45 HIS P 98 ASN ** Q 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 45 HIS R 98 ASN R 162 GLN R 206 HIS S 81 ASN S 98 ASN T 45 HIS ** T 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 162 GLN T 206 HIS U 45 HIS ** U 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 162 GLN U 206 HIS ** V 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 45 HIS V 98 ASN ** W 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 206 HIS ** X 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 45 HIS X 98 ASN X 162 GLN Y 81 ASN Y 98 ASN Z 81 ASN Z 98 ASN 0 45 HIS ** 0 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 162 GLN 0 206 HIS ** 1 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 45 HIS 1 98 ASN ** 2 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 206 HIS ** 3 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 45 HIS 3 98 ASN 3 162 GLN 3 206 HIS ** 4 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 206 HIS ** 5 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 45 HIS 5 98 ASN 5 162 GLN 5 206 HIS 6 81 ASN 6 98 ASN 7 45 HIS ** 7 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 162 GLN 7 206 HIS 8 45 HIS 8 98 ASN 9 45 HIS 9 98 ASN ** a 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 45 HIS b 98 ASN b 162 GLN c 81 ASN c 98 ASN d 45 HIS ** d 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 162 GLN d 206 HIS e 45 HIS ** e 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 162 GLN e 206 HIS ** f 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 45 HIS f 98 ASN ** g 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 206 HIS ** h 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 30 HIS h 45 HIS h 98 ASN h 162 GLN i 81 ASN i 98 ASN j 81 ASN j 98 ASN k 45 HIS ** k 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 162 GLN k 206 HIS ** l 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 45 HIS l 98 ASN ** m 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 206 HIS ** n 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 45 HIS n 98 ASN n 162 GLN ** o 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 45 HIS p 98 ASN p 162 GLN q 81 ASN q 98 ASN r 45 HIS ** r 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 162 GLN r 206 HIS ** s 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 45 HIS s 98 ASN ** t 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 45 HIS t 98 ASN ** u 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 206 HIS ** v 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 30 HIS v 45 HIS v 98 ASN v 162 GLN w 81 ASN w 98 ASN x 45 HIS ** x 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 162 GLN x 206 HIS Total number of N/Q/H flips: 136 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8599 moved from start: 0.3962 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.055 109620 Z= 0.356 Angle : 0.659 8.877 148140 Z= 0.337 Chirality : 0.048 0.162 17340 Planarity : 0.005 0.035 18900 Dihedral : 4.879 21.580 14880 Min Nonbonded Distance : 2.182 Molprobity Statistics. All-atom Clashscore : 7.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.16 % Favored : 97.84 % Rotamer: Outliers : 3.58 % Allowed : 13.31 % Favored : 83.11 % 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: 2.24 (0.07), residues: 13860 helix: 2.38 (0.07), residues: 5160 sheet: 1.94 (0.09), residues: 3300 loop : 0.34 (0.08), residues: 5400 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP O 163 HIS 0.008 0.001 HIS 7 45 PHE 0.017 0.002 PHE Z 204 TYR 0.013 0.002 TYR W 65 ARG 0.007 0.001 ARG E 119 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27720 Ramachandran restraints generated. 13860 Oldfield, 0 Emsley, 13860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27720 Ramachandran restraints generated. 13860 Oldfield, 0 Emsley, 13860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2256 residues out of total 11400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 408 poor density : 1848 time to evaluate : 9.842 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: A 10 MET cc_start: 0.5616 (mmm) cc_final: 0.5394 (mmm) REVERT: A 81 ASN cc_start: 0.9251 (t0) cc_final: 0.8980 (t0) REVERT: A 93 GLN cc_start: 0.8197 (tm-30) cc_final: 0.7699 (tm-30) REVERT: B 21 MET cc_start: 0.4571 (mmm) cc_final: 0.3977 (mmm) REVERT: B 106 ASP cc_start: 0.8611 (p0) cc_final: 0.7622 (p0) REVERT: B 107 ARG cc_start: 0.8509 (mmt-90) cc_final: 0.8267 (mtt90) REVERT: B 118 ASP cc_start: 0.8600 (p0) cc_final: 0.8364 (p0) REVERT: B 215 GLN cc_start: 0.9171 (tp40) cc_final: 0.8896 (tp40) REVERT: C 21 MET cc_start: 0.3846 (mmm) cc_final: 0.3182 (mmm) REVERT: D 65 TYR cc_start: 0.9028 (m-80) cc_final: 0.8822 (m-80) REVERT: E 10 MET cc_start: 0.5280 (mmm) cc_final: 0.5062 (mmm) REVERT: E 81 ASN cc_start: 0.9249 (OUTLIER) cc_final: 0.9015 (t0) REVERT: E 107 ARG cc_start: 0.7717 (mtt90) cc_final: 0.6995 (mtm-85) REVERT: E 118 ASP cc_start: 0.8549 (p0) cc_final: 0.8270 (p0) REVERT: F 10 MET cc_start: 0.5280 (mmm) cc_final: 0.5061 (mmm) REVERT: F 81 ASN cc_start: 0.9246 (OUTLIER) cc_final: 0.9020 (t0) REVERT: F 107 ARG cc_start: 0.7718 (mtt90) cc_final: 0.6995 (mtm-85) REVERT: F 118 ASP cc_start: 0.8524 (p0) cc_final: 0.8290 (p0) REVERT: G 10 MET cc_start: 0.5615 (mmm) cc_final: 0.5394 (mmm) REVERT: G 81 ASN cc_start: 0.9251 (t0) cc_final: 0.8980 (t0) REVERT: G 93 GLN cc_start: 0.8198 (tm-30) cc_final: 0.7699 (tm-30) REVERT: H 21 MET cc_start: 0.4572 (mmm) cc_final: 0.3979 (mmm) REVERT: H 106 ASP cc_start: 0.8611 (p0) cc_final: 0.7622 (p0) REVERT: H 107 ARG cc_start: 0.8508 (mmt-90) cc_final: 0.8266 (mtt90) REVERT: H 118 ASP cc_start: 0.8600 (p0) cc_final: 0.8364 (p0) REVERT: H 215 GLN cc_start: 0.9171 (tp40) cc_final: 0.8896 (tp40) REVERT: I 21 MET cc_start: 0.3838 (mmm) cc_final: 0.3178 (mmm) REVERT: J 65 TYR cc_start: 0.9028 (m-80) cc_final: 0.8822 (m-80) REVERT: K 21 MET cc_start: 0.3840 (mmm) cc_final: 0.3169 (mmm) REVERT: L 65 TYR cc_start: 0.9031 (m-80) cc_final: 0.8828 (m-80) REVERT: M 10 MET cc_start: 0.5287 (mmm) cc_final: 0.5068 (mmm) REVERT: M 81 ASN cc_start: 0.9253 (OUTLIER) cc_final: 0.9012 (t0) REVERT: M 107 ARG cc_start: 0.7718 (mtt90) cc_final: 0.6996 (mtm-85) REVERT: M 118 ASP cc_start: 0.8554 (p0) cc_final: 0.8273 (p0) REVERT: N 10 MET cc_start: 0.5632 (mmm) cc_final: 0.5411 (mmm) REVERT: N 81 ASN cc_start: 0.9245 (t0) cc_final: 0.8977 (t0) REVERT: N 93 GLN cc_start: 0.8195 (tm-30) cc_final: 0.7696 (tm-30) REVERT: O 21 MET cc_start: 0.4563 (mmm) cc_final: 0.3964 (mmm) REVERT: O 106 ASP cc_start: 0.8614 (p0) cc_final: 0.7630 (p0) REVERT: O 107 ARG cc_start: 0.8502 (mmt-90) cc_final: 0.8264 (mtt90) REVERT: O 118 ASP cc_start: 0.8601 (p0) cc_final: 0.8367 (p0) REVERT: O 215 GLN cc_start: 0.9176 (tp40) cc_final: 0.8900 (tp40) REVERT: P 21 MET cc_start: 0.4563 (mmm) cc_final: 0.3962 (mmm) REVERT: P 106 ASP cc_start: 0.8614 (p0) cc_final: 0.7631 (p0) REVERT: P 107 ARG cc_start: 0.8503 (mmt-90) cc_final: 0.8264 (mtt90) REVERT: P 118 ASP cc_start: 0.8601 (p0) cc_final: 0.8367 (p0) REVERT: P 215 GLN cc_start: 0.9176 (tp40) cc_final: 0.8900 (tp40) REVERT: Q 21 MET cc_start: 0.3841 (mmm) cc_final: 0.3170 (mmm) REVERT: R 65 TYR cc_start: 0.9031 (m-80) cc_final: 0.8828 (m-80) REVERT: S 10 MET cc_start: 0.5286 (mmm) cc_final: 0.5069 (mmm) REVERT: S 81 ASN cc_start: 0.9253 (OUTLIER) cc_final: 0.9012 (t0) REVERT: S 107 ARG cc_start: 0.7718 (mtt90) cc_final: 0.6996 (mtm-85) REVERT: S 118 ASP cc_start: 0.8554 (p0) cc_final: 0.8274 (p0) REVERT: T 10 MET cc_start: 0.5649 (mmm) cc_final: 0.5425 (mmm) REVERT: T 81 ASN cc_start: 0.9246 (t0) cc_final: 0.8978 (t0) REVERT: T 93 GLN cc_start: 0.8198 (tm-30) cc_final: 0.7697 (tm-30) REVERT: U 10 MET cc_start: 0.5626 (mmm) cc_final: 0.5415 (mmm) REVERT: U 81 ASN cc_start: 0.9245 (t0) cc_final: 0.8975 (t0) REVERT: U 93 GLN cc_start: 0.8185 (tm-30) cc_final: 0.7682 (tm-30) REVERT: V 106 ASP cc_start: 0.8616 (p0) cc_final: 0.7632 (p0) REVERT: V 107 ARG cc_start: 0.8508 (mmt-90) cc_final: 0.8269 (mtt90) REVERT: V 118 ASP cc_start: 0.8600 (p0) cc_final: 0.8370 (p0) REVERT: V 215 GLN cc_start: 0.9170 (tp40) cc_final: 0.8895 (tp40) REVERT: X 65 TYR cc_start: 0.9035 (m-80) cc_final: 0.8827 (m-80) REVERT: Y 10 MET cc_start: 0.5278 (mmm) cc_final: 0.5049 (mmm) REVERT: Y 81 ASN cc_start: 0.9253 (OUTLIER) cc_final: 0.9013 (t0) REVERT: Y 107 ARG cc_start: 0.7718 (mtt90) cc_final: 0.6996 (mtm-85) REVERT: Y 118 ASP cc_start: 0.8549 (p0) cc_final: 0.8275 (p0) REVERT: Z 10 MET cc_start: 0.5287 (mmm) cc_final: 0.5067 (mmm) REVERT: Z 81 ASN cc_start: 0.9251 (OUTLIER) cc_final: 0.9017 (t0) REVERT: Z 107 ARG cc_start: 0.7719 (mtt90) cc_final: 0.6996 (mtm-85) REVERT: Z 118 ASP cc_start: 0.8527 (p0) cc_final: 0.8295 (p0) REVERT: 0 10 MET cc_start: 0.5649 (mmm) cc_final: 0.5426 (mmm) REVERT: 0 81 ASN cc_start: 0.9246 (t0) cc_final: 0.8978 (t0) REVERT: 0 93 GLN cc_start: 0.8197 (tm-30) cc_final: 0.7697 (tm-30) REVERT: 1 106 ASP cc_start: 0.8615 (p0) cc_final: 0.7632 (p0) REVERT: 1 107 ARG cc_start: 0.8503 (mmt-90) cc_final: 0.8264 (mtt90) REVERT: 1 118 ASP cc_start: 0.8602 (p0) cc_final: 0.8366 (p0) REVERT: 1 215 GLN cc_start: 0.9176 (tp40) cc_final: 0.8900 (tp40) REVERT: 2 21 MET cc_start: 0.3823 (mmm) cc_final: 0.3159 (mmm) REVERT: 3 65 TYR cc_start: 0.9031 (m-80) cc_final: 0.8827 (m-80) REVERT: 4 21 MET cc_start: 0.3836 (mmm) cc_final: 0.3176 (mmm) REVERT: 5 65 TYR cc_start: 0.9028 (m-80) cc_final: 0.8822 (m-80) REVERT: 6 10 MET cc_start: 0.5309 (mmm) cc_final: 0.5081 (mmm) REVERT: 6 81 ASN cc_start: 0.9247 (OUTLIER) cc_final: 0.9020 (t0) REVERT: 6 107 ARG cc_start: 0.7719 (mtt90) cc_final: 0.6992 (mtm-85) REVERT: 6 118 ASP cc_start: 0.8524 (p0) cc_final: 0.8291 (p0) REVERT: 7 10 MET cc_start: 0.5617 (mmm) cc_final: 0.5394 (mmm) REVERT: 7 81 ASN cc_start: 0.9249 (t0) cc_final: 0.8982 (t0) REVERT: 7 93 GLN cc_start: 0.8186 (tm-30) cc_final: 0.7695 (tm-30) REVERT: 8 21 MET cc_start: 0.4572 (mmm) cc_final: 0.3978 (mmm) REVERT: 8 106 ASP cc_start: 0.8611 (p0) cc_final: 0.7623 (p0) REVERT: 8 107 ARG cc_start: 0.8509 (mmt-90) cc_final: 0.8267 (mtt90) REVERT: 8 118 ASP cc_start: 0.8600 (p0) cc_final: 0.8364 (p0) REVERT: 8 215 GLN cc_start: 0.9171 (tp40) cc_final: 0.8896 (tp40) REVERT: 9 21 MET cc_start: 0.4551 (mmm) cc_final: 0.3956 (mmm) REVERT: 9 106 ASP cc_start: 0.8613 (p0) cc_final: 0.7628 (p0) REVERT: 9 107 ARG cc_start: 0.8508 (mmt-90) cc_final: 0.8266 (mtt90) REVERT: 9 118 ASP cc_start: 0.8591 (p0) cc_final: 0.8369 (p0) REVERT: 9 215 GLN cc_start: 0.9171 (tp40) cc_final: 0.8897 (tp40) REVERT: b 65 TYR cc_start: 0.9029 (m-80) cc_final: 0.8824 (m-80) REVERT: c 10 MET cc_start: 0.5303 (mmm) cc_final: 0.5070 (mmm) REVERT: c 81 ASN cc_start: 0.9252 (OUTLIER) cc_final: 0.9016 (t0) REVERT: c 107 ARG cc_start: 0.7722 (mtt90) cc_final: 0.7000 (mtm-85) REVERT: c 118 ASP cc_start: 0.8522 (p0) cc_final: 0.8292 (p0) REVERT: d 10 MET cc_start: 0.5643 (mmm) cc_final: 0.5437 (mmm) REVERT: d 81 ASN cc_start: 0.9248 (t0) cc_final: 0.8976 (t0) REVERT: d 93 GLN cc_start: 0.8197 (tm-30) cc_final: 0.7696 (tm-30) REVERT: e 10 MET cc_start: 0.5641 (mmm) cc_final: 0.5436 (mmm) REVERT: e 81 ASN cc_start: 0.9248 (t0) cc_final: 0.8976 (t0) REVERT: e 93 GLN cc_start: 0.8197 (tm-30) cc_final: 0.7697 (tm-30) REVERT: f 106 ASP cc_start: 0.8613 (p0) cc_final: 0.7629 (p0) REVERT: f 107 ARG cc_start: 0.8508 (mmt-90) cc_final: 0.8267 (mtt90) REVERT: f 118 ASP cc_start: 0.8592 (p0) cc_final: 0.8369 (p0) REVERT: f 215 GLN cc_start: 0.9171 (tp40) cc_final: 0.8897 (tp40) REVERT: h 65 TYR cc_start: 0.9029 (m-80) cc_final: 0.8825 (m-80) REVERT: i 10 MET cc_start: 0.5304 (mmm) cc_final: 0.5070 (mmm) REVERT: i 81 ASN cc_start: 0.9252 (OUTLIER) cc_final: 0.9016 (t0) REVERT: i 107 ARG cc_start: 0.7722 (mtt90) cc_final: 0.7000 (mtm-85) REVERT: i 118 ASP cc_start: 0.8522 (p0) cc_final: 0.8291 (p0) REVERT: j 10 MET cc_start: 0.5285 (mmm) cc_final: 0.5048 (mmm) REVERT: j 81 ASN cc_start: 0.9251 (OUTLIER) cc_final: 0.9018 (t0) REVERT: j 107 ARG cc_start: 0.7722 (mtt90) cc_final: 0.6995 (mtm-85) REVERT: j 118 ASP cc_start: 0.8525 (p0) cc_final: 0.8297 (p0) REVERT: k 10 MET cc_start: 0.5644 (mmm) cc_final: 0.5418 (mmm) REVERT: k 81 ASN cc_start: 0.9244 (t0) cc_final: 0.8978 (t0) REVERT: k 93 GLN cc_start: 0.8174 (tm-30) cc_final: 0.7679 (tm-30) REVERT: l 106 ASP cc_start: 0.8617 (p0) cc_final: 0.7632 (p0) REVERT: l 107 ARG cc_start: 0.8509 (mmt-90) cc_final: 0.8269 (mtt90) REVERT: l 118 ASP cc_start: 0.8600 (p0) cc_final: 0.8366 (p0) REVERT: l 215 GLN cc_start: 0.9170 (tp40) cc_final: 0.8896 (tp40) REVERT: n 65 TYR cc_start: 0.9035 (m-80) cc_final: 0.8827 (m-80) REVERT: p 65 TYR cc_start: 0.9030 (m-80) cc_final: 0.8825 (m-80) REVERT: q 10 MET cc_start: 0.5311 (mmm) cc_final: 0.5071 (mmm) REVERT: q 81 ASN cc_start: 0.9252 (OUTLIER) cc_final: 0.9016 (t0) REVERT: q 107 ARG cc_start: 0.7724 (mtt90) cc_final: 0.6998 (mtm-85) REVERT: q 118 ASP cc_start: 0.8521 (p0) cc_final: 0.8291 (p0) REVERT: r 10 MET cc_start: 0.5644 (mmm) cc_final: 0.5436 (mmm) REVERT: r 81 ASN cc_start: 0.9246 (t0) cc_final: 0.8979 (t0) REVERT: r 93 GLN cc_start: 0.8184 (tm-30) cc_final: 0.7693 (tm-30) REVERT: s 21 MET cc_start: 0.4551 (mmm) cc_final: 0.3955 (mmm) REVERT: s 106 ASP cc_start: 0.8614 (p0) cc_final: 0.7628 (p0) REVERT: s 107 ARG cc_start: 0.8509 (mmt-90) cc_final: 0.8266 (mtt90) REVERT: s 118 ASP cc_start: 0.8592 (p0) cc_final: 0.8369 (p0) REVERT: s 215 GLN cc_start: 0.9170 (tp40) cc_final: 0.8897 (tp40) REVERT: t 106 ASP cc_start: 0.8615 (p0) cc_final: 0.7631 (p0) REVERT: t 107 ARG cc_start: 0.8509 (mmt-90) cc_final: 0.8268 (mtt90) REVERT: t 118 ASP cc_start: 0.8599 (p0) cc_final: 0.8367 (p0) REVERT: t 215 GLN cc_start: 0.9171 (tp40) cc_final: 0.8896 (tp40) REVERT: v 65 TYR cc_start: 0.9035 (m-80) cc_final: 0.8827 (m-80) REVERT: w 10 MET cc_start: 0.5283 (mmm) cc_final: 0.5047 (mmm) REVERT: w 81 ASN cc_start: 0.9251 (OUTLIER) cc_final: 0.9017 (t0) REVERT: w 107 ARG cc_start: 0.7722 (mtt90) cc_final: 0.6994 (mtm-85) REVERT: w 118 ASP cc_start: 0.8525 (p0) cc_final: 0.8297 (p0) REVERT: x 10 MET cc_start: 0.5645 (mmm) cc_final: 0.5418 (mmm) REVERT: x 81 ASN cc_start: 0.9244 (t0) cc_final: 0.8978 (t0) REVERT: x 93 GLN cc_start: 0.8175 (tm-30) cc_final: 0.7679 (tm-30) outliers start: 408 outliers final: 264 residues processed: 2136 average time/residue: 0.8770 time to fit residues: 3252.6633 Evaluate side-chains 1853 residues out of total 11400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 276 poor density : 1577 time to evaluate : 9.388 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 61 THR Chi-restraints excluded: chain A residue 76 GLU Chi-restraints excluded: chain A residue 150 SER Chi-restraints excluded: chain A residue 189 ASP Chi-restraints excluded: chain A residue 201 SER Chi-restraints excluded: chain B residue 61 THR Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 150 SER Chi-restraints excluded: chain B residue 172 GLU Chi-restraints excluded: chain B residue 189 ASP Chi-restraints excluded: chain B residue 201 SER Chi-restraints excluded: chain C residue 61 THR Chi-restraints excluded: chain C residue 150 SER Chi-restraints excluded: chain C residue 189 ASP Chi-restraints excluded: chain D residue 172 GLU Chi-restraints excluded: chain D residue 189 ASP Chi-restraints excluded: chain D residue 201 SER Chi-restraints excluded: chain D residue 210 ASP Chi-restraints excluded: chain E residue 61 THR Chi-restraints excluded: chain E residue 81 ASN Chi-restraints excluded: chain E residue 150 SER Chi-restraints excluded: chain E residue 189 ASP Chi-restraints excluded: chain E residue 201 SER Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 81 ASN Chi-restraints excluded: chain F residue 150 SER Chi-restraints excluded: chain F residue 189 ASP Chi-restraints excluded: chain F residue 201 SER Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 76 GLU Chi-restraints excluded: chain G residue 150 SER Chi-restraints excluded: chain G residue 189 ASP Chi-restraints excluded: chain G residue 201 SER Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 132 LEU Chi-restraints excluded: chain H residue 150 SER Chi-restraints excluded: chain H residue 172 GLU Chi-restraints excluded: chain H residue 189 ASP Chi-restraints excluded: chain H residue 201 SER Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 150 SER Chi-restraints excluded: chain I residue 189 ASP Chi-restraints excluded: chain J residue 172 GLU Chi-restraints excluded: chain J residue 189 ASP Chi-restraints excluded: chain J residue 201 SER Chi-restraints excluded: chain J residue 210 ASP Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 150 SER Chi-restraints excluded: chain K residue 189 ASP Chi-restraints excluded: chain L residue 172 GLU Chi-restraints excluded: chain L residue 189 ASP Chi-restraints excluded: chain L residue 201 SER Chi-restraints excluded: chain L residue 210 ASP Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 81 ASN Chi-restraints excluded: chain M residue 150 SER Chi-restraints excluded: chain M residue 189 ASP Chi-restraints excluded: chain M residue 201 SER Chi-restraints excluded: chain N residue 61 THR Chi-restraints excluded: chain N residue 76 GLU Chi-restraints excluded: chain N residue 150 SER Chi-restraints excluded: chain N residue 189 ASP Chi-restraints excluded: chain N residue 201 SER Chi-restraints excluded: chain O residue 61 THR Chi-restraints excluded: chain O residue 132 LEU Chi-restraints excluded: chain O residue 150 SER Chi-restraints excluded: chain O residue 172 GLU Chi-restraints excluded: chain O residue 189 ASP Chi-restraints excluded: chain O residue 201 SER Chi-restraints excluded: chain P residue 61 THR Chi-restraints excluded: chain P residue 132 LEU Chi-restraints excluded: chain P residue 150 SER Chi-restraints excluded: chain P residue 172 GLU Chi-restraints excluded: chain P residue 189 ASP Chi-restraints excluded: chain P residue 201 SER Chi-restraints excluded: chain Q residue 61 THR Chi-restraints excluded: chain Q residue 150 SER Chi-restraints excluded: chain Q residue 189 ASP Chi-restraints excluded: chain R residue 172 GLU Chi-restraints excluded: chain R residue 189 ASP Chi-restraints excluded: chain R residue 201 SER Chi-restraints excluded: chain R residue 210 ASP Chi-restraints excluded: chain S residue 61 THR Chi-restraints excluded: chain S residue 81 ASN Chi-restraints excluded: chain S residue 150 SER Chi-restraints excluded: chain S residue 189 ASP Chi-restraints excluded: chain S residue 201 SER Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 76 GLU Chi-restraints excluded: chain T residue 150 SER Chi-restraints excluded: chain T residue 189 ASP Chi-restraints excluded: chain T residue 201 SER Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 76 GLU Chi-restraints excluded: chain U residue 150 SER Chi-restraints excluded: chain U residue 189 ASP Chi-restraints excluded: chain U residue 201 SER Chi-restraints excluded: chain V residue 61 THR Chi-restraints excluded: chain V residue 132 LEU Chi-restraints excluded: chain V residue 150 SER Chi-restraints excluded: chain V residue 172 GLU Chi-restraints excluded: chain V residue 189 ASP Chi-restraints excluded: chain V residue 201 SER Chi-restraints excluded: chain W residue 61 THR Chi-restraints excluded: chain W residue 150 SER Chi-restraints excluded: chain W residue 189 ASP Chi-restraints excluded: chain X residue 172 GLU Chi-restraints excluded: chain X residue 189 ASP Chi-restraints excluded: chain X residue 201 SER Chi-restraints excluded: chain X residue 210 ASP Chi-restraints excluded: chain Y residue 61 THR Chi-restraints excluded: chain Y residue 81 ASN Chi-restraints excluded: chain Y residue 150 SER Chi-restraints excluded: chain Y residue 189 ASP Chi-restraints excluded: chain Y residue 201 SER Chi-restraints excluded: chain Z residue 61 THR Chi-restraints excluded: chain Z residue 81 ASN Chi-restraints excluded: chain Z residue 150 SER Chi-restraints excluded: chain Z residue 189 ASP Chi-restraints excluded: chain Z residue 201 SER Chi-restraints excluded: chain 0 residue 61 THR Chi-restraints excluded: chain 0 residue 76 GLU Chi-restraints excluded: chain 0 residue 150 SER Chi-restraints excluded: chain 0 residue 189 ASP Chi-restraints excluded: chain 0 residue 201 SER Chi-restraints excluded: chain 1 residue 61 THR Chi-restraints excluded: chain 1 residue 132 LEU Chi-restraints excluded: chain 1 residue 150 SER Chi-restraints excluded: chain 1 residue 172 GLU Chi-restraints excluded: chain 1 residue 189 ASP Chi-restraints excluded: chain 1 residue 201 SER Chi-restraints excluded: chain 2 residue 61 THR Chi-restraints excluded: chain 2 residue 150 SER Chi-restraints excluded: chain 2 residue 189 ASP Chi-restraints excluded: chain 3 residue 172 GLU Chi-restraints excluded: chain 3 residue 189 ASP Chi-restraints excluded: chain 3 residue 201 SER Chi-restraints excluded: chain 3 residue 210 ASP Chi-restraints excluded: chain 4 residue 61 THR Chi-restraints excluded: chain 4 residue 150 SER Chi-restraints excluded: chain 4 residue 189 ASP Chi-restraints excluded: chain 5 residue 172 GLU Chi-restraints excluded: chain 5 residue 189 ASP Chi-restraints excluded: chain 5 residue 201 SER Chi-restraints excluded: chain 5 residue 210 ASP Chi-restraints excluded: chain 6 residue 61 THR Chi-restraints excluded: chain 6 residue 81 ASN Chi-restraints excluded: chain 6 residue 150 SER Chi-restraints excluded: chain 6 residue 189 ASP Chi-restraints excluded: chain 6 residue 201 SER Chi-restraints excluded: chain 7 residue 61 THR Chi-restraints excluded: chain 7 residue 76 GLU Chi-restraints excluded: chain 7 residue 150 SER Chi-restraints excluded: chain 7 residue 189 ASP Chi-restraints excluded: chain 7 residue 201 SER Chi-restraints excluded: chain 8 residue 61 THR Chi-restraints excluded: chain 8 residue 132 LEU Chi-restraints excluded: chain 8 residue 150 SER Chi-restraints excluded: chain 8 residue 172 GLU Chi-restraints excluded: chain 8 residue 189 ASP Chi-restraints excluded: chain 8 residue 201 SER Chi-restraints excluded: chain 9 residue 61 THR Chi-restraints excluded: chain 9 residue 132 LEU Chi-restraints excluded: chain 9 residue 150 SER Chi-restraints excluded: chain 9 residue 172 GLU Chi-restraints excluded: chain 9 residue 189 ASP Chi-restraints excluded: chain 9 residue 201 SER Chi-restraints excluded: chain a residue 61 THR Chi-restraints excluded: chain a residue 150 SER Chi-restraints excluded: chain a residue 189 ASP Chi-restraints excluded: chain b residue 172 GLU Chi-restraints excluded: chain b residue 189 ASP Chi-restraints excluded: chain b residue 201 SER Chi-restraints excluded: chain b residue 210 ASP Chi-restraints excluded: chain c residue 61 THR Chi-restraints excluded: chain c residue 81 ASN Chi-restraints excluded: chain c residue 150 SER Chi-restraints excluded: chain c residue 189 ASP Chi-restraints excluded: chain c residue 201 SER Chi-restraints excluded: chain d residue 61 THR Chi-restraints excluded: chain d residue 76 GLU Chi-restraints excluded: chain d residue 150 SER Chi-restraints excluded: chain d residue 189 ASP Chi-restraints excluded: chain d residue 201 SER Chi-restraints excluded: chain e residue 61 THR Chi-restraints excluded: chain e residue 76 GLU Chi-restraints excluded: chain e residue 150 SER Chi-restraints excluded: chain e residue 189 ASP Chi-restraints excluded: chain e residue 201 SER Chi-restraints excluded: chain f residue 61 THR Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain f residue 150 SER Chi-restraints excluded: chain f residue 172 GLU Chi-restraints excluded: chain f residue 189 ASP Chi-restraints excluded: chain f residue 201 SER Chi-restraints excluded: chain g residue 61 THR Chi-restraints excluded: chain g residue 150 SER Chi-restraints excluded: chain g residue 189 ASP Chi-restraints excluded: chain h residue 172 GLU Chi-restraints excluded: chain h residue 189 ASP Chi-restraints excluded: chain h residue 201 SER Chi-restraints excluded: chain h residue 210 ASP Chi-restraints excluded: chain i residue 61 THR Chi-restraints excluded: chain i residue 81 ASN Chi-restraints excluded: chain i residue 150 SER Chi-restraints excluded: chain i residue 189 ASP Chi-restraints excluded: chain i residue 201 SER Chi-restraints excluded: chain j residue 61 THR Chi-restraints excluded: chain j residue 81 ASN Chi-restraints excluded: chain j residue 150 SER Chi-restraints excluded: chain j residue 189 ASP Chi-restraints excluded: chain j residue 201 SER Chi-restraints excluded: chain k residue 61 THR Chi-restraints excluded: chain k residue 76 GLU Chi-restraints excluded: chain k residue 150 SER Chi-restraints excluded: chain k residue 189 ASP Chi-restraints excluded: chain k residue 201 SER Chi-restraints excluded: chain l residue 61 THR Chi-restraints excluded: chain l residue 132 LEU Chi-restraints excluded: chain l residue 150 SER Chi-restraints excluded: chain l residue 172 GLU Chi-restraints excluded: chain l residue 189 ASP Chi-restraints excluded: chain l residue 201 SER Chi-restraints excluded: chain m residue 61 THR Chi-restraints excluded: chain m residue 150 SER Chi-restraints excluded: chain m residue 189 ASP Chi-restraints excluded: chain n residue 172 GLU Chi-restraints excluded: chain n residue 189 ASP Chi-restraints excluded: chain n residue 201 SER Chi-restraints excluded: chain n residue 210 ASP Chi-restraints excluded: chain o residue 61 THR Chi-restraints excluded: chain o residue 150 SER Chi-restraints excluded: chain o residue 189 ASP Chi-restraints excluded: chain p residue 172 GLU Chi-restraints excluded: chain p residue 189 ASP Chi-restraints excluded: chain p residue 201 SER Chi-restraints excluded: chain p residue 210 ASP Chi-restraints excluded: chain q residue 61 THR Chi-restraints excluded: chain q residue 81 ASN Chi-restraints excluded: chain q residue 150 SER Chi-restraints excluded: chain q residue 189 ASP Chi-restraints excluded: chain q residue 201 SER Chi-restraints excluded: chain r residue 61 THR Chi-restraints excluded: chain r residue 76 GLU Chi-restraints excluded: chain r residue 150 SER Chi-restraints excluded: chain r residue 189 ASP Chi-restraints excluded: chain r residue 201 SER Chi-restraints excluded: chain s residue 61 THR Chi-restraints excluded: chain s residue 132 LEU Chi-restraints excluded: chain s residue 150 SER Chi-restraints excluded: chain s residue 172 GLU Chi-restraints excluded: chain s residue 189 ASP Chi-restraints excluded: chain s residue 201 SER Chi-restraints excluded: chain t residue 61 THR Chi-restraints excluded: chain t residue 132 LEU Chi-restraints excluded: chain t residue 150 SER Chi-restraints excluded: chain t residue 172 GLU Chi-restraints excluded: chain t residue 189 ASP Chi-restraints excluded: chain t residue 201 SER Chi-restraints excluded: chain u residue 61 THR Chi-restraints excluded: chain u residue 150 SER Chi-restraints excluded: chain u residue 189 ASP Chi-restraints excluded: chain v residue 172 GLU Chi-restraints excluded: chain v residue 189 ASP Chi-restraints excluded: chain v residue 201 SER Chi-restraints excluded: chain v residue 210 ASP Chi-restraints excluded: chain w residue 61 THR Chi-restraints excluded: chain w residue 81 ASN Chi-restraints excluded: chain w residue 150 SER Chi-restraints excluded: chain w residue 189 ASP Chi-restraints excluded: chain w residue 201 SER Chi-restraints excluded: chain x residue 61 THR Chi-restraints excluded: chain x residue 76 GLU Chi-restraints excluded: chain x residue 150 SER Chi-restraints excluded: chain x residue 189 ASP Chi-restraints excluded: chain x residue 201 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1380 random chunks: chunk 1240 optimal weight: 0.9990 chunk 943 optimal weight: 7.9990 chunk 651 optimal weight: 0.2980 chunk 138 optimal weight: 10.0000 chunk 599 optimal weight: 20.0000 chunk 843 optimal weight: 0.9980 chunk 1259 optimal weight: 2.9990 chunk 1333 optimal weight: 2.9990 chunk 658 optimal weight: 5.9990 chunk 1194 optimal weight: 0.6980 chunk 359 optimal weight: 0.9980 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 98 ASN A 162 GLN A 206 HIS B 215 GLN C 98 ASN C 206 HIS ** D 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 162 GLN D 206 HIS E 26 HIS E 206 HIS F 26 HIS F 206 HIS G 98 ASN G 162 GLN G 206 HIS H 215 GLN I 98 ASN I 206 HIS ** J 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 162 GLN J 206 HIS K 98 ASN K 206 HIS ** L 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 162 GLN L 206 HIS M 26 HIS M 206 HIS N 98 ASN N 162 GLN N 206 HIS O 215 GLN P 215 GLN Q 98 ASN Q 206 HIS ** R 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 162 GLN R 206 HIS S 26 HIS S 206 HIS T 98 ASN T 162 GLN T 206 HIS U 98 ASN U 162 GLN U 206 HIS V 215 GLN W 98 ASN W 206 HIS ** X 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 30 HIS X 162 GLN Y 26 HIS Y 206 HIS Z 26 HIS Z 206 HIS 0 98 ASN 0 162 GLN 0 206 HIS 1 215 GLN 2 98 ASN 2 206 HIS ** 3 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 162 GLN 3 206 HIS 4 98 ASN 4 206 HIS ** 5 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 162 GLN 5 206 HIS 6 26 HIS 6 206 HIS 7 98 ASN 7 162 GLN 7 206 HIS 8 215 GLN 9 215 GLN a 98 ASN a 206 HIS ** b 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 162 GLN c 26 HIS c 206 HIS d 98 ASN d 162 GLN d 206 HIS e 98 ASN e 162 GLN e 206 HIS f 215 GLN g 98 ASN g 206 HIS ** h 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 162 GLN i 26 HIS i 206 HIS j 26 HIS j 206 HIS k 98 ASN k 162 GLN k 206 HIS l 215 GLN m 98 ASN m 206 HIS ** n 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 162 GLN o 98 ASN o 206 HIS ** p 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 162 GLN q 26 HIS q 206 HIS r 98 ASN r 162 GLN r 206 HIS s 215 GLN t 215 GLN u 98 ASN u 206 HIS ** v 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 162 GLN w 26 HIS w 206 HIS x 98 ASN x 162 GLN x 206 HIS Total number of N/Q/H flips: 115 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8555 moved from start: 0.4254 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.024 109620 Z= 0.166 Angle : 0.553 7.189 148140 Z= 0.282 Chirality : 0.045 0.159 17340 Planarity : 0.004 0.036 18900 Dihedral : 4.706 20.574 14880 Min Nonbonded Distance : 2.238 Molprobity Statistics. All-atom Clashscore : 6.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.99 % Favored : 98.01 % Rotamer: Outliers : 2.99 % Allowed : 15.39 % Favored : 81.61 % 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: 2.18 (0.07), residues: 13860 helix: 2.42 (0.07), residues: 5220 sheet: 1.98 (0.09), residues: 3300 loop : 0.13 (0.08), residues: 5340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.000 TRP P 163 HIS 0.010 0.001 HIS j 26 PHE 0.019 0.002 PHE S 204 TYR 0.007 0.001 TYR o 65 ARG 0.009 0.000 ARG E 119 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27720 Ramachandran restraints generated. 13860 Oldfield, 0 Emsley, 13860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27720 Ramachandran restraints generated. 13860 Oldfield, 0 Emsley, 13860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2067 residues out of total 11400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 341 poor density : 1726 time to evaluate : 9.513 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 MET cc_start: 0.5681 (mmm) cc_final: 0.5463 (mmm) REVERT: A 81 ASN cc_start: 0.9203 (t0) cc_final: 0.8959 (t0) REVERT: A 93 GLN cc_start: 0.8158 (tm-30) cc_final: 0.7810 (tm-30) REVERT: A 107 ARG cc_start: 0.8634 (mtt-85) cc_final: 0.8376 (mpp-170) REVERT: B 21 MET cc_start: 0.4841 (mmm) cc_final: 0.4247 (mmm) REVERT: B 208 MET cc_start: 0.7671 (mtp) cc_final: 0.7455 (mtp) REVERT: C 21 MET cc_start: 0.3810 (mmm) cc_final: 0.3547 (mmm) REVERT: D 65 TYR cc_start: 0.8920 (m-80) cc_final: 0.8677 (m-80) REVERT: D 90 GLU cc_start: 0.4878 (mm-30) cc_final: 0.4663 (mt-10) REVERT: D 107 ARG cc_start: 0.8512 (mpt90) cc_final: 0.8039 (mtm180) REVERT: E 10 MET cc_start: 0.5050 (mmm) cc_final: 0.4848 (mmm) REVERT: E 118 ASP cc_start: 0.8496 (p0) cc_final: 0.8159 (p0) REVERT: F 118 ASP cc_start: 0.8453 (p0) cc_final: 0.8197 (p0) REVERT: G 10 MET cc_start: 0.5680 (mmm) cc_final: 0.5464 (mmm) REVERT: G 81 ASN cc_start: 0.9203 (t0) cc_final: 0.8960 (t0) REVERT: G 93 GLN cc_start: 0.8158 (tm-30) cc_final: 0.7811 (tm-30) REVERT: G 107 ARG cc_start: 0.8634 (mtt-85) cc_final: 0.8376 (mpp-170) REVERT: H 21 MET cc_start: 0.4842 (mmm) cc_final: 0.4247 (mmm) REVERT: H 208 MET cc_start: 0.7671 (mtp) cc_final: 0.7455 (mtp) REVERT: I 21 MET cc_start: 0.3796 (mmm) cc_final: 0.3531 (mmm) REVERT: J 65 TYR cc_start: 0.8919 (m-80) cc_final: 0.8677 (m-80) REVERT: J 90 GLU cc_start: 0.4878 (mm-30) cc_final: 0.4664 (mt-10) REVERT: J 107 ARG cc_start: 0.8524 (mpt90) cc_final: 0.8039 (mtm180) REVERT: K 21 MET cc_start: 0.3798 (mmm) cc_final: 0.3533 (mmm) REVERT: L 65 TYR cc_start: 0.8921 (m-80) cc_final: 0.8677 (m-80) REVERT: L 90 GLU cc_start: 0.4881 (mm-30) cc_final: 0.4646 (mt-10) REVERT: L 107 ARG cc_start: 0.8513 (mpt90) cc_final: 0.8041 (mtm180) REVERT: M 118 ASP cc_start: 0.8497 (p0) cc_final: 0.8162 (p0) REVERT: N 10 MET cc_start: 0.5699 (mmm) cc_final: 0.5469 (mmm) REVERT: N 81 ASN cc_start: 0.9200 (t0) cc_final: 0.8963 (t0) REVERT: N 93 GLN cc_start: 0.8157 (tm-30) cc_final: 0.7805 (tm-30) REVERT: N 107 ARG cc_start: 0.8636 (mtt-85) cc_final: 0.8376 (mpp-170) REVERT: O 21 MET cc_start: 0.4831 (mmm) cc_final: 0.4234 (mmm) REVERT: O 208 MET cc_start: 0.7674 (mtp) cc_final: 0.7457 (mtp) REVERT: P 21 MET cc_start: 0.4831 (mmm) cc_final: 0.4232 (mmm) REVERT: P 208 MET cc_start: 0.7679 (mtp) cc_final: 0.7450 (mtp) REVERT: Q 21 MET cc_start: 0.3798 (mmm) cc_final: 0.3536 (mmm) REVERT: R 65 TYR cc_start: 0.8921 (m-80) cc_final: 0.8677 (m-80) REVERT: R 90 GLU cc_start: 0.4882 (mm-30) cc_final: 0.4647 (mt-10) REVERT: R 107 ARG cc_start: 0.8513 (mpt90) cc_final: 0.8042 (mtm180) REVERT: S 118 ASP cc_start: 0.8497 (p0) cc_final: 0.8162 (p0) REVERT: T 10 MET cc_start: 0.5720 (mmm) cc_final: 0.5487 (mmm) REVERT: T 81 ASN cc_start: 0.9200 (t0) cc_final: 0.8963 (t0) REVERT: T 93 GLN cc_start: 0.8157 (tm-30) cc_final: 0.7805 (tm-30) REVERT: T 107 ARG cc_start: 0.8635 (mtt-85) cc_final: 0.8377 (mpp-170) REVERT: U 10 MET cc_start: 0.5706 (mmm) cc_final: 0.5467 (mmm) REVERT: U 81 ASN cc_start: 0.9197 (t0) cc_final: 0.8958 (t0) REVERT: U 93 GLN cc_start: 0.8152 (tm-30) cc_final: 0.7802 (tm-30) REVERT: U 107 ARG cc_start: 0.8629 (mtt-85) cc_final: 0.8372 (mpp-170) REVERT: V 208 MET cc_start: 0.7674 (mtp) cc_final: 0.7456 (mtp) REVERT: X 65 TYR cc_start: 0.8921 (m-80) cc_final: 0.8680 (m-80) REVERT: X 90 GLU cc_start: 0.4875 (mm-30) cc_final: 0.4656 (mt-10) REVERT: X 107 ARG cc_start: 0.8507 (mpt90) cc_final: 0.8038 (mtm180) REVERT: Y 10 MET cc_start: 0.5047 (mmm) cc_final: 0.4839 (mmm) REVERT: Y 118 ASP cc_start: 0.8498 (p0) cc_final: 0.8164 (p0) REVERT: Z 118 ASP cc_start: 0.8455 (p0) cc_final: 0.8199 (p0) REVERT: 0 10 MET cc_start: 0.5720 (mmm) cc_final: 0.5487 (mmm) REVERT: 0 81 ASN cc_start: 0.9200 (t0) cc_final: 0.8964 (t0) REVERT: 0 93 GLN cc_start: 0.8157 (tm-30) cc_final: 0.7806 (tm-30) REVERT: 0 107 ARG cc_start: 0.8635 (mtt-85) cc_final: 0.8377 (mpp-170) REVERT: 1 208 MET cc_start: 0.7678 (mtp) cc_final: 0.7452 (mtp) REVERT: 2 21 MET cc_start: 0.3784 (mmm) cc_final: 0.3526 (mmm) REVERT: 3 65 TYR cc_start: 0.8920 (m-80) cc_final: 0.8677 (m-80) REVERT: 3 90 GLU cc_start: 0.4884 (mm-30) cc_final: 0.4647 (mt-10) REVERT: 3 107 ARG cc_start: 0.8513 (mpt90) cc_final: 0.8039 (mtm180) REVERT: 4 21 MET cc_start: 0.3802 (mmm) cc_final: 0.3541 (mmm) REVERT: 5 65 TYR cc_start: 0.8919 (m-80) cc_final: 0.8677 (m-80) REVERT: 5 90 GLU cc_start: 0.4879 (mm-30) cc_final: 0.4661 (mt-10) REVERT: 5 107 ARG cc_start: 0.8524 (mpt90) cc_final: 0.8039 (mtm180) REVERT: 6 21 MET cc_start: 0.5280 (mmp) cc_final: 0.4378 (mmm) REVERT: 6 118 ASP cc_start: 0.8453 (p0) cc_final: 0.8199 (p0) REVERT: 7 10 MET cc_start: 0.5681 (mmm) cc_final: 0.5462 (mmm) REVERT: 7 81 ASN cc_start: 0.9202 (t0) cc_final: 0.8957 (t0) REVERT: 7 93 GLN cc_start: 0.8150 (tm-30) cc_final: 0.7797 (tm-30) REVERT: 7 107 ARG cc_start: 0.8635 (mtt-85) cc_final: 0.8376 (mpp-170) REVERT: 8 21 MET cc_start: 0.4842 (mmm) cc_final: 0.4247 (mmm) REVERT: 8 208 MET cc_start: 0.7671 (mtp) cc_final: 0.7454 (mtp) REVERT: 9 21 MET cc_start: 0.4830 (mmm) cc_final: 0.4227 (mmm) REVERT: 9 107 ARG cc_start: 0.8504 (mmt-90) cc_final: 0.8302 (mpp-170) REVERT: 9 208 MET cc_start: 0.7681 (mtp) cc_final: 0.7452 (mtp) REVERT: b 65 TYR cc_start: 0.8918 (m-80) cc_final: 0.8670 (m-80) REVERT: b 90 GLU cc_start: 0.4851 (mm-30) cc_final: 0.4637 (mt-10) REVERT: b 107 ARG cc_start: 0.8525 (mpt90) cc_final: 0.8041 (mtm180) REVERT: c 118 ASP cc_start: 0.8452 (p0) cc_final: 0.8197 (p0) REVERT: d 10 MET cc_start: 0.5740 (mmm) cc_final: 0.5499 (mmm) REVERT: d 81 ASN cc_start: 0.9199 (t0) cc_final: 0.8958 (t0) REVERT: d 93 GLN cc_start: 0.8153 (tm-30) cc_final: 0.7804 (tm-30) REVERT: d 107 ARG cc_start: 0.8635 (mtt-85) cc_final: 0.8374 (mpp-170) REVERT: e 10 MET cc_start: 0.5738 (mmm) cc_final: 0.5495 (mmm) REVERT: e 81 ASN cc_start: 0.9200 (t0) cc_final: 0.8958 (t0) REVERT: e 93 GLN cc_start: 0.8153 (tm-30) cc_final: 0.7805 (tm-30) REVERT: e 107 ARG cc_start: 0.8635 (mtt-85) cc_final: 0.8374 (mpp-170) REVERT: f 107 ARG cc_start: 0.8504 (mmt-90) cc_final: 0.8303 (mpp-170) REVERT: f 208 MET cc_start: 0.7680 (mtp) cc_final: 0.7453 (mtp) REVERT: h 65 TYR cc_start: 0.8918 (m-80) cc_final: 0.8671 (m-80) REVERT: h 90 GLU cc_start: 0.4851 (mm-30) cc_final: 0.4638 (mt-10) REVERT: h 107 ARG cc_start: 0.8525 (mpt90) cc_final: 0.8041 (mtm180) REVERT: i 118 ASP cc_start: 0.8451 (p0) cc_final: 0.8196 (p0) REVERT: j 10 MET cc_start: 0.5053 (mmm) cc_final: 0.4843 (mmm) REVERT: j 21 MET cc_start: 0.5295 (mmp) cc_final: 0.4406 (mmm) REVERT: j 118 ASP cc_start: 0.8453 (p0) cc_final: 0.8199 (p0) REVERT: k 10 MET cc_start: 0.5717 (mmm) cc_final: 0.5489 (mmm) REVERT: k 81 ASN cc_start: 0.9196 (t0) cc_final: 0.8956 (t0) REVERT: k 93 GLN cc_start: 0.8143 (tm-30) cc_final: 0.7789 (tm-30) REVERT: k 107 ARG cc_start: 0.8628 (mtt-85) cc_final: 0.8372 (mpp-170) REVERT: l 208 MET cc_start: 0.7683 (mtp) cc_final: 0.7453 (mtp) REVERT: n 65 TYR cc_start: 0.8921 (m-80) cc_final: 0.8680 (m-80) REVERT: n 90 GLU cc_start: 0.4878 (mm-30) cc_final: 0.4659 (mt-10) REVERT: n 107 ARG cc_start: 0.8508 (mpt90) cc_final: 0.8036 (mtm180) REVERT: p 65 TYR cc_start: 0.8918 (m-80) cc_final: 0.8670 (m-80) REVERT: p 90 GLU cc_start: 0.4852 (mm-30) cc_final: 0.4637 (mt-10) REVERT: p 107 ARG cc_start: 0.8525 (mpt90) cc_final: 0.8041 (mtm180) REVERT: q 21 MET cc_start: 0.5281 (mmp) cc_final: 0.4382 (mmm) REVERT: q 118 ASP cc_start: 0.8451 (p0) cc_final: 0.8197 (p0) REVERT: r 10 MET cc_start: 0.5740 (mmm) cc_final: 0.5498 (mmm) REVERT: r 81 ASN cc_start: 0.9198 (t0) cc_final: 0.8955 (t0) REVERT: r 93 GLN cc_start: 0.8144 (tm-30) cc_final: 0.7791 (tm-30) REVERT: r 107 ARG cc_start: 0.8635 (mtt-85) cc_final: 0.8374 (mpp-170) REVERT: s 21 MET cc_start: 0.4829 (mmm) cc_final: 0.4226 (mmm) REVERT: s 107 ARG cc_start: 0.8504 (mmt-90) cc_final: 0.8302 (mpp-170) REVERT: s 208 MET cc_start: 0.7681 (mtp) cc_final: 0.7451 (mtp) REVERT: t 208 MET cc_start: 0.7683 (mtp) cc_final: 0.7453 (mtp) REVERT: v 65 TYR cc_start: 0.8921 (m-80) cc_final: 0.8680 (m-80) REVERT: v 90 GLU cc_start: 0.4876 (mm-30) cc_final: 0.4656 (mt-10) REVERT: v 107 ARG cc_start: 0.8507 (mpt90) cc_final: 0.8036 (mtm180) REVERT: w 10 MET cc_start: 0.5052 (mmm) cc_final: 0.4842 (mmm) REVERT: w 21 MET cc_start: 0.5293 (mmp) cc_final: 0.4401 (mmm) REVERT: w 118 ASP cc_start: 0.8453 (p0) cc_final: 0.8201 (p0) REVERT: x 10 MET cc_start: 0.5717 (mmm) cc_final: 0.5489 (mmm) REVERT: x 81 ASN cc_start: 0.9196 (t0) cc_final: 0.8956 (t0) REVERT: x 93 GLN cc_start: 0.8143 (tm-30) cc_final: 0.7789 (tm-30) REVERT: x 107 ARG cc_start: 0.8629 (mtt-85) cc_final: 0.8371 (mpp-170) outliers start: 341 outliers final: 189 residues processed: 1947 average time/residue: 0.8919 time to fit residues: 3000.7968 Evaluate side-chains 1783 residues out of total 11400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 189 poor density : 1594 time to evaluate : 9.274 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 61 THR Chi-restraints excluded: chain A residue 162 GLN Chi-restraints excluded: chain A residue 189 ASP Chi-restraints excluded: chain B residue 61 THR Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 189 ASP Chi-restraints excluded: chain C residue 61 THR Chi-restraints excluded: chain C residue 189 ASP Chi-restraints excluded: chain D residue 162 GLN Chi-restraints excluded: chain D residue 172 GLU Chi-restraints excluded: chain D residue 189 ASP Chi-restraints excluded: chain D residue 210 ASP Chi-restraints excluded: chain E residue 61 THR Chi-restraints excluded: chain E residue 189 ASP Chi-restraints excluded: chain E residue 201 SER Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 189 ASP Chi-restraints excluded: chain F residue 201 SER Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 162 GLN Chi-restraints excluded: chain G residue 189 ASP Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 132 LEU Chi-restraints excluded: chain H residue 189 ASP Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 189 ASP Chi-restraints excluded: chain J residue 162 GLN Chi-restraints excluded: chain J residue 172 GLU Chi-restraints excluded: chain J residue 189 ASP Chi-restraints excluded: chain J residue 210 ASP Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 189 ASP Chi-restraints excluded: chain L residue 162 GLN Chi-restraints excluded: chain L residue 172 GLU Chi-restraints excluded: chain L residue 189 ASP Chi-restraints excluded: chain L residue 210 ASP Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 189 ASP Chi-restraints excluded: chain M residue 201 SER Chi-restraints excluded: chain N residue 61 THR Chi-restraints excluded: chain N residue 162 GLN Chi-restraints excluded: chain N residue 189 ASP Chi-restraints excluded: chain O residue 61 THR Chi-restraints excluded: chain O residue 132 LEU Chi-restraints excluded: chain O residue 162 GLN Chi-restraints excluded: chain O residue 189 ASP Chi-restraints excluded: chain P residue 61 THR Chi-restraints excluded: chain P residue 132 LEU Chi-restraints excluded: chain P residue 162 GLN Chi-restraints excluded: chain P residue 189 ASP Chi-restraints excluded: chain Q residue 61 THR Chi-restraints excluded: chain Q residue 189 ASP Chi-restraints excluded: chain R residue 162 GLN Chi-restraints excluded: chain R residue 172 GLU Chi-restraints excluded: chain R residue 189 ASP Chi-restraints excluded: chain R residue 210 ASP Chi-restraints excluded: chain S residue 61 THR Chi-restraints excluded: chain S residue 189 ASP Chi-restraints excluded: chain S residue 201 SER Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 162 GLN Chi-restraints excluded: chain T residue 189 ASP Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 162 GLN Chi-restraints excluded: chain U residue 189 ASP Chi-restraints excluded: chain V residue 61 THR Chi-restraints excluded: chain V residue 132 LEU Chi-restraints excluded: chain V residue 189 ASP Chi-restraints excluded: chain W residue 61 THR Chi-restraints excluded: chain W residue 189 ASP Chi-restraints excluded: chain X residue 162 GLN Chi-restraints excluded: chain X residue 172 GLU Chi-restraints excluded: chain X residue 189 ASP Chi-restraints excluded: chain X residue 210 ASP Chi-restraints excluded: chain Y residue 61 THR Chi-restraints excluded: chain Y residue 189 ASP Chi-restraints excluded: chain Y residue 201 SER Chi-restraints excluded: chain Z residue 61 THR Chi-restraints excluded: chain Z residue 189 ASP Chi-restraints excluded: chain Z residue 201 SER Chi-restraints excluded: chain 0 residue 61 THR Chi-restraints excluded: chain 0 residue 162 GLN Chi-restraints excluded: chain 0 residue 189 ASP Chi-restraints excluded: chain 1 residue 61 THR Chi-restraints excluded: chain 1 residue 132 LEU Chi-restraints excluded: chain 1 residue 162 GLN Chi-restraints excluded: chain 1 residue 189 ASP Chi-restraints excluded: chain 2 residue 61 THR Chi-restraints excluded: chain 2 residue 189 ASP Chi-restraints excluded: chain 3 residue 162 GLN Chi-restraints excluded: chain 3 residue 172 GLU Chi-restraints excluded: chain 3 residue 189 ASP Chi-restraints excluded: chain 3 residue 210 ASP Chi-restraints excluded: chain 4 residue 61 THR Chi-restraints excluded: chain 4 residue 189 ASP Chi-restraints excluded: chain 5 residue 162 GLN Chi-restraints excluded: chain 5 residue 172 GLU Chi-restraints excluded: chain 5 residue 189 ASP Chi-restraints excluded: chain 5 residue 210 ASP Chi-restraints excluded: chain 6 residue 61 THR Chi-restraints excluded: chain 6 residue 189 ASP Chi-restraints excluded: chain 6 residue 201 SER Chi-restraints excluded: chain 7 residue 61 THR Chi-restraints excluded: chain 7 residue 162 GLN Chi-restraints excluded: chain 7 residue 189 ASP Chi-restraints excluded: chain 8 residue 61 THR Chi-restraints excluded: chain 8 residue 132 LEU Chi-restraints excluded: chain 8 residue 162 GLN Chi-restraints excluded: chain 8 residue 189 ASP Chi-restraints excluded: chain 9 residue 61 THR Chi-restraints excluded: chain 9 residue 132 LEU Chi-restraints excluded: chain 9 residue 162 GLN Chi-restraints excluded: chain 9 residue 189 ASP Chi-restraints excluded: chain a residue 61 THR Chi-restraints excluded: chain a residue 189 ASP Chi-restraints excluded: chain b residue 162 GLN Chi-restraints excluded: chain b residue 172 GLU Chi-restraints excluded: chain b residue 189 ASP Chi-restraints excluded: chain b residue 210 ASP Chi-restraints excluded: chain c residue 61 THR Chi-restraints excluded: chain c residue 189 ASP Chi-restraints excluded: chain c residue 201 SER Chi-restraints excluded: chain d residue 61 THR Chi-restraints excluded: chain d residue 162 GLN Chi-restraints excluded: chain d residue 189 ASP Chi-restraints excluded: chain e residue 61 THR Chi-restraints excluded: chain e residue 162 GLN Chi-restraints excluded: chain e residue 189 ASP Chi-restraints excluded: chain f residue 61 THR Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain f residue 162 GLN Chi-restraints excluded: chain f residue 189 ASP Chi-restraints excluded: chain g residue 61 THR Chi-restraints excluded: chain g residue 189 ASP Chi-restraints excluded: chain h residue 162 GLN Chi-restraints excluded: chain h residue 172 GLU Chi-restraints excluded: chain h residue 189 ASP Chi-restraints excluded: chain h residue 210 ASP Chi-restraints excluded: chain i residue 61 THR Chi-restraints excluded: chain i residue 189 ASP Chi-restraints excluded: chain i residue 201 SER Chi-restraints excluded: chain j residue 61 THR Chi-restraints excluded: chain j residue 189 ASP Chi-restraints excluded: chain j residue 201 SER Chi-restraints excluded: chain k residue 61 THR Chi-restraints excluded: chain k residue 162 GLN Chi-restraints excluded: chain k residue 189 ASP Chi-restraints excluded: chain l residue 61 THR Chi-restraints excluded: chain l residue 132 LEU Chi-restraints excluded: chain l residue 162 GLN Chi-restraints excluded: chain l residue 189 ASP Chi-restraints excluded: chain m residue 61 THR Chi-restraints excluded: chain m residue 189 ASP Chi-restraints excluded: chain n residue 162 GLN Chi-restraints excluded: chain n residue 172 GLU Chi-restraints excluded: chain n residue 189 ASP Chi-restraints excluded: chain n residue 210 ASP Chi-restraints excluded: chain o residue 61 THR Chi-restraints excluded: chain o residue 189 ASP Chi-restraints excluded: chain p residue 162 GLN Chi-restraints excluded: chain p residue 172 GLU Chi-restraints excluded: chain p residue 189 ASP Chi-restraints excluded: chain p residue 210 ASP Chi-restraints excluded: chain q residue 61 THR Chi-restraints excluded: chain q residue 189 ASP Chi-restraints excluded: chain q residue 201 SER Chi-restraints excluded: chain r residue 61 THR Chi-restraints excluded: chain r residue 162 GLN Chi-restraints excluded: chain r residue 189 ASP Chi-restraints excluded: chain s residue 61 THR Chi-restraints excluded: chain s residue 132 LEU Chi-restraints excluded: chain s residue 162 GLN Chi-restraints excluded: chain s residue 189 ASP Chi-restraints excluded: chain t residue 61 THR Chi-restraints excluded: chain t residue 132 LEU Chi-restraints excluded: chain t residue 162 GLN Chi-restraints excluded: chain t residue 189 ASP Chi-restraints excluded: chain u residue 61 THR Chi-restraints excluded: chain u residue 189 ASP Chi-restraints excluded: chain v residue 162 GLN Chi-restraints excluded: chain v residue 172 GLU Chi-restraints excluded: chain v residue 189 ASP Chi-restraints excluded: chain v residue 210 ASP Chi-restraints excluded: chain w residue 61 THR Chi-restraints excluded: chain w residue 189 ASP Chi-restraints excluded: chain w residue 201 SER Chi-restraints excluded: chain x residue 61 THR Chi-restraints excluded: chain x residue 162 GLN Chi-restraints excluded: chain x residue 189 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1380 random chunks: chunk 1110 optimal weight: 0.9990 chunk 757 optimal weight: 0.8980 chunk 19 optimal weight: 9.9990 chunk 993 optimal weight: 0.5980 chunk 550 optimal weight: 0.7980 chunk 1138 optimal weight: 4.9990 chunk 922 optimal weight: 5.9990 chunk 1 optimal weight: 4.9990 chunk 681 optimal weight: 4.9990 chunk 1197 optimal weight: 5.9990 chunk 336 optimal weight: 4.9990 overall best weight: 1.6584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 206 HIS C 206 HIS ** D 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 206 HIS E 26 HIS E 206 HIS F 26 HIS G 206 HIS I 206 HIS ** J 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 206 HIS K 206 HIS ** L 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 206 HIS M 26 HIS M 206 HIS N 206 HIS Q 206 HIS ** R 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 206 HIS S 26 HIS S 206 HIS T 206 HIS U 206 HIS W 206 HIS ** X 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 26 HIS Y 206 HIS Z 26 HIS 0 206 HIS 2 206 HIS ** 3 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 206 HIS 4 206 HIS ** 5 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 206 HIS 6 26 HIS 7 206 HIS a 206 HIS ** b 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 30 HIS c 26 HIS d 162 GLN d 206 HIS e 206 HIS g 206 HIS ** h 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 26 HIS j 26 HIS k 206 HIS m 206 HIS ** n 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 30 HIS o 206 HIS ** p 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 30 HIS q 26 HIS r 206 HIS u 206 HIS ** v 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 26 HIS x 206 HIS Total number of N/Q/H flips: 50 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8581 moved from start: 0.4406 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.028 109620 Z= 0.241 Angle : 0.571 7.518 148140 Z= 0.290 Chirality : 0.045 0.152 17340 Planarity : 0.004 0.097 18900 Dihedral : 4.693 20.929 14880 Min Nonbonded Distance : 2.227 Molprobity Statistics. All-atom Clashscore : 8.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.03 % Favored : 97.97 % Rotamer: Outliers : 3.04 % Allowed : 15.54 % Favored : 81.43 % 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: 2.07 (0.07), residues: 13860 helix: 2.42 (0.07), residues: 5220 sheet: 1.90 (0.09), residues: 3300 loop : -0.02 (0.08), residues: 5340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP W 163 HIS 0.010 0.001 HIS Y 26 PHE 0.018 0.002 PHE M 204 TYR 0.007 0.001 TYR o 65 ARG 0.018 0.000 ARG P 107 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27720 Ramachandran restraints generated. 13860 Oldfield, 0 Emsley, 13860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27720 Ramachandran restraints generated. 13860 Oldfield, 0 Emsley, 13860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2007 residues out of total 11400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 346 poor density : 1661 time to evaluate : 9.511 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: A 10 MET cc_start: 0.5585 (mmm) cc_final: 0.5313 (mmm) REVERT: A 81 ASN cc_start: 0.9248 (t0) cc_final: 0.9016 (t0) REVERT: A 93 GLN cc_start: 0.8217 (tm-30) cc_final: 0.7916 (tm-30) REVERT: A 107 ARG cc_start: 0.8602 (mtt-85) cc_final: 0.8103 (mtm-85) REVERT: B 21 MET cc_start: 0.5113 (mmm) cc_final: 0.4254 (mmm) REVERT: B 208 MET cc_start: 0.7654 (mtp) cc_final: 0.7417 (mtp) REVERT: C 21 MET cc_start: 0.3366 (mmm) cc_final: 0.3107 (mmm) REVERT: C 87 GLU cc_start: 0.7342 (pt0) cc_final: 0.6906 (mp0) REVERT: D 65 TYR cc_start: 0.8954 (m-80) cc_final: 0.8699 (m-80) REVERT: D 90 GLU cc_start: 0.4865 (mm-30) cc_final: 0.4550 (tp30) REVERT: E 10 MET cc_start: 0.5128 (mmm) cc_final: 0.4927 (mmm) REVERT: F 10 MET cc_start: 0.4876 (mmm) cc_final: 0.4652 (mmm) REVERT: G 10 MET cc_start: 0.5585 (mmm) cc_final: 0.5314 (mmm) REVERT: G 81 ASN cc_start: 0.9248 (t0) cc_final: 0.9016 (t0) REVERT: G 93 GLN cc_start: 0.8218 (tm-30) cc_final: 0.7918 (tm-30) REVERT: G 107 ARG cc_start: 0.8603 (mtt-85) cc_final: 0.8102 (mtm-85) REVERT: H 21 MET cc_start: 0.5113 (mmm) cc_final: 0.4254 (mmm) REVERT: H 208 MET cc_start: 0.7653 (mtp) cc_final: 0.7416 (mtp) REVERT: I 21 MET cc_start: 0.3359 (mmm) cc_final: 0.3102 (mmm) REVERT: I 87 GLU cc_start: 0.7342 (pt0) cc_final: 0.6907 (mp0) REVERT: J 65 TYR cc_start: 0.8954 (m-80) cc_final: 0.8699 (m-80) REVERT: J 90 GLU cc_start: 0.4884 (mm-30) cc_final: 0.4559 (tp30) REVERT: K 21 MET cc_start: 0.3351 (mmm) cc_final: 0.3100 (mmm) REVERT: K 87 GLU cc_start: 0.7344 (pt0) cc_final: 0.6903 (mp0) REVERT: L 65 TYR cc_start: 0.8957 (m-80) cc_final: 0.8702 (m-80) REVERT: M 10 MET cc_start: 0.4885 (mmm) cc_final: 0.4657 (mmm) REVERT: N 10 MET cc_start: 0.5586 (mmm) cc_final: 0.5308 (mmm) REVERT: N 81 ASN cc_start: 0.9242 (t0) cc_final: 0.9016 (t0) REVERT: N 93 GLN cc_start: 0.8215 (tm-30) cc_final: 0.7916 (tm-30) REVERT: N 107 ARG cc_start: 0.8605 (mtt-85) cc_final: 0.8103 (mtm-85) REVERT: O 21 MET cc_start: 0.5106 (mmm) cc_final: 0.4249 (mmm) REVERT: O 208 MET cc_start: 0.7653 (mtp) cc_final: 0.7421 (mtp) REVERT: P 21 MET cc_start: 0.5107 (mmm) cc_final: 0.4247 (mmm) REVERT: P 208 MET cc_start: 0.7654 (mtp) cc_final: 0.7434 (mtp) REVERT: Q 21 MET cc_start: 0.3354 (mmm) cc_final: 0.3102 (mmm) REVERT: Q 87 GLU cc_start: 0.7343 (pt0) cc_final: 0.6903 (mp0) REVERT: R 65 TYR cc_start: 0.8957 (m-80) cc_final: 0.8702 (m-80) REVERT: S 10 MET cc_start: 0.4884 (mmm) cc_final: 0.4655 (mmm) REVERT: T 10 MET cc_start: 0.5597 (mmm) cc_final: 0.5320 (mmm) REVERT: T 81 ASN cc_start: 0.9242 (t0) cc_final: 0.9016 (t0) REVERT: T 93 GLN cc_start: 0.8214 (tm-30) cc_final: 0.7914 (tm-30) REVERT: T 107 ARG cc_start: 0.8606 (mtt-85) cc_final: 0.8105 (mtm-85) REVERT: U 10 MET cc_start: 0.5592 (mmm) cc_final: 0.5316 (mmm) REVERT: U 81 ASN cc_start: 0.9240 (t0) cc_final: 0.9011 (t0) REVERT: U 93 GLN cc_start: 0.8209 (tm-30) cc_final: 0.7913 (tm-30) REVERT: U 107 ARG cc_start: 0.8600 (mtt-85) cc_final: 0.8099 (mtm-85) REVERT: V 208 MET cc_start: 0.7670 (mtp) cc_final: 0.7429 (mtp) REVERT: W 87 GLU cc_start: 0.7382 (pt0) cc_final: 0.6881 (mp0) REVERT: X 65 TYR cc_start: 0.8957 (m-80) cc_final: 0.8707 (m-80) REVERT: X 90 GLU cc_start: 0.4890 (mm-30) cc_final: 0.4565 (tp30) REVERT: Y 10 MET cc_start: 0.5131 (mmm) cc_final: 0.4919 (mmm) REVERT: Z 10 MET cc_start: 0.4886 (mmm) cc_final: 0.4659 (mmm) REVERT: 0 10 MET cc_start: 0.5596 (mmm) cc_final: 0.5320 (mmm) REVERT: 0 81 ASN cc_start: 0.9242 (t0) cc_final: 0.9016 (t0) REVERT: 0 93 GLN cc_start: 0.8214 (tm-30) cc_final: 0.7916 (tm-30) REVERT: 0 107 ARG cc_start: 0.8606 (mtt-85) cc_final: 0.8105 (mtm-85) REVERT: 1 208 MET cc_start: 0.7655 (mtp) cc_final: 0.7436 (mtp) REVERT: 2 21 MET cc_start: 0.3638 (mmm) cc_final: 0.3372 (mmm) REVERT: 2 87 GLU cc_start: 0.7399 (pt0) cc_final: 0.6895 (mp0) REVERT: 3 65 TYR cc_start: 0.8957 (m-80) cc_final: 0.8702 (m-80) REVERT: 4 21 MET cc_start: 0.3655 (mmm) cc_final: 0.3387 (mmm) REVERT: 4 87 GLU cc_start: 0.7343 (pt0) cc_final: 0.6908 (mp0) REVERT: 5 65 TYR cc_start: 0.8954 (m-80) cc_final: 0.8699 (m-80) REVERT: 5 90 GLU cc_start: 0.4866 (mm-30) cc_final: 0.4551 (tp30) REVERT: 6 10 MET cc_start: 0.4894 (mmm) cc_final: 0.4664 (mmm) REVERT: 6 21 MET cc_start: 0.4799 (mmp) cc_final: 0.3925 (mmm) REVERT: 7 10 MET cc_start: 0.5585 (mmm) cc_final: 0.5314 (mmm) REVERT: 7 81 ASN cc_start: 0.9246 (t0) cc_final: 0.9012 (t0) REVERT: 7 93 GLN cc_start: 0.8202 (tm-30) cc_final: 0.7905 (tm-30) REVERT: 7 107 ARG cc_start: 0.8603 (mtt-85) cc_final: 0.8103 (mtm-85) REVERT: 8 21 MET cc_start: 0.5114 (mmm) cc_final: 0.4255 (mmm) REVERT: 8 208 MET cc_start: 0.7653 (mtp) cc_final: 0.7416 (mtp) REVERT: 9 21 MET cc_start: 0.5093 (mmm) cc_final: 0.4232 (mmm) REVERT: 9 208 MET cc_start: 0.7660 (mtp) cc_final: 0.7437 (mtp) REVERT: a 87 GLU cc_start: 0.7328 (pt0) cc_final: 0.6893 (mp0) REVERT: b 65 TYR cc_start: 0.8952 (m-80) cc_final: 0.8697 (m-80) REVERT: c 10 MET cc_start: 0.4889 (mmm) cc_final: 0.4661 (mmm) REVERT: d 10 MET cc_start: 0.5600 (mmm) cc_final: 0.5327 (mmm) REVERT: d 81 ASN cc_start: 0.9242 (t0) cc_final: 0.9012 (t0) REVERT: d 93 GLN cc_start: 0.8219 (tm-30) cc_final: 0.7923 (tm-30) REVERT: d 107 ARG cc_start: 0.8605 (mtt-85) cc_final: 0.8103 (mtm-85) REVERT: e 10 MET cc_start: 0.5598 (mmm) cc_final: 0.5325 (mmm) REVERT: e 81 ASN cc_start: 0.9242 (t0) cc_final: 0.9012 (t0) REVERT: e 93 GLN cc_start: 0.8218 (tm-30) cc_final: 0.7922 (tm-30) REVERT: e 107 ARG cc_start: 0.8605 (mtt-85) cc_final: 0.8104 (mtm-85) REVERT: f 208 MET cc_start: 0.7660 (mtp) cc_final: 0.7439 (mtp) REVERT: g 86 ASP cc_start: 0.8005 (p0) cc_final: 0.7754 (p0) REVERT: g 87 GLU cc_start: 0.7384 (pt0) cc_final: 0.6743 (mp0) REVERT: h 65 TYR cc_start: 0.8952 (m-80) cc_final: 0.8697 (m-80) REVERT: i 10 MET cc_start: 0.4888 (mmm) cc_final: 0.4661 (mmm) REVERT: j 10 MET cc_start: 0.5137 (mmm) cc_final: 0.4923 (mmm) REVERT: j 21 MET cc_start: 0.4830 (mmp) cc_final: 0.3956 (mmm) REVERT: k 10 MET cc_start: 0.5596 (mmm) cc_final: 0.5325 (mmm) REVERT: k 81 ASN cc_start: 0.9238 (t0) cc_final: 0.9008 (t0) REVERT: k 93 GLN cc_start: 0.8183 (tm-30) cc_final: 0.7944 (tm-30) REVERT: k 107 ARG cc_start: 0.8600 (mtt-85) cc_final: 0.8100 (mtm-85) REVERT: l 208 MET cc_start: 0.7669 (mtp) cc_final: 0.7447 (mtp) REVERT: m 87 GLU cc_start: 0.7382 (pt0) cc_final: 0.6880 (mp0) REVERT: n 65 TYR cc_start: 0.8958 (m-80) cc_final: 0.8707 (m-80) REVERT: n 90 GLU cc_start: 0.4895 (mm-30) cc_final: 0.4570 (tp30) REVERT: o 87 GLU cc_start: 0.7329 (pt0) cc_final: 0.6893 (mp0) REVERT: p 65 TYR cc_start: 0.8952 (m-80) cc_final: 0.8697 (m-80) REVERT: q 10 MET cc_start: 0.4893 (mmm) cc_final: 0.4662 (mmm) REVERT: q 21 MET cc_start: 0.4811 (mmp) cc_final: 0.3935 (mmm) REVERT: r 10 MET cc_start: 0.5601 (mmm) cc_final: 0.5327 (mmm) REVERT: r 81 ASN cc_start: 0.9240 (t0) cc_final: 0.9009 (t0) REVERT: r 93 GLN cc_start: 0.8191 (tm-30) cc_final: 0.7952 (tm-30) REVERT: r 107 ARG cc_start: 0.8606 (mtt-85) cc_final: 0.8104 (mtm-85) REVERT: s 21 MET cc_start: 0.5092 (mmm) cc_final: 0.4231 (mmm) REVERT: s 208 MET cc_start: 0.7659 (mtp) cc_final: 0.7436 (mtp) REVERT: t 208 MET cc_start: 0.7670 (mtp) cc_final: 0.7448 (mtp) REVERT: u 87 GLU cc_start: 0.7381 (pt0) cc_final: 0.6883 (mp0) REVERT: v 65 TYR cc_start: 0.8958 (m-80) cc_final: 0.8707 (m-80) REVERT: v 90 GLU cc_start: 0.4894 (mm-30) cc_final: 0.4568 (tp30) REVERT: w 10 MET cc_start: 0.5137 (mmm) cc_final: 0.4923 (mmm) REVERT: w 21 MET cc_start: 0.4823 (mmp) cc_final: 0.3948 (mmm) REVERT: x 10 MET cc_start: 0.5596 (mmm) cc_final: 0.5325 (mmm) REVERT: x 81 ASN cc_start: 0.9239 (t0) cc_final: 0.9009 (t0) REVERT: x 93 GLN cc_start: 0.8184 (tm-30) cc_final: 0.7944 (tm-30) REVERT: x 107 ARG cc_start: 0.8600 (mtt-85) cc_final: 0.8100 (mtm-85) outliers start: 346 outliers final: 265 residues processed: 1920 average time/residue: 0.8815 time to fit residues: 2925.4749 Evaluate side-chains 1806 residues out of total 11400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 265 poor density : 1541 time to evaluate : 9.361 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 61 THR Chi-restraints excluded: chain A residue 150 SER Chi-restraints excluded: chain A residue 172 GLU Chi-restraints excluded: chain A residue 189 ASP Chi-restraints excluded: chain A residue 191 GLU Chi-restraints excluded: chain A residue 201 SER Chi-restraints excluded: chain B residue 61 THR Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 162 GLN Chi-restraints excluded: chain B residue 189 ASP Chi-restraints excluded: chain C residue 61 THR Chi-restraints excluded: chain C residue 150 SER Chi-restraints excluded: chain C residue 189 ASP Chi-restraints excluded: chain D residue 150 SER Chi-restraints excluded: chain D residue 172 GLU Chi-restraints excluded: chain D residue 189 ASP Chi-restraints excluded: chain D residue 210 ASP Chi-restraints excluded: chain E residue 61 THR Chi-restraints excluded: chain E residue 93 GLN Chi-restraints excluded: chain E residue 150 SER Chi-restraints excluded: chain E residue 189 ASP Chi-restraints excluded: chain E residue 201 SER Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 93 GLN Chi-restraints excluded: chain F residue 150 SER Chi-restraints excluded: chain F residue 189 ASP Chi-restraints excluded: chain F residue 201 SER Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 150 SER Chi-restraints excluded: chain G residue 172 GLU Chi-restraints excluded: chain G residue 189 ASP Chi-restraints excluded: chain G residue 191 GLU Chi-restraints excluded: chain G residue 201 SER Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 132 LEU Chi-restraints excluded: chain H residue 162 GLN Chi-restraints excluded: chain H residue 189 ASP Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 150 SER Chi-restraints excluded: chain I residue 189 ASP Chi-restraints excluded: chain J residue 150 SER Chi-restraints excluded: chain J residue 172 GLU Chi-restraints excluded: chain J residue 189 ASP Chi-restraints excluded: chain J residue 210 ASP Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 150 SER Chi-restraints excluded: chain K residue 189 ASP Chi-restraints excluded: chain L residue 150 SER Chi-restraints excluded: chain L residue 172 GLU Chi-restraints excluded: chain L residue 189 ASP Chi-restraints excluded: chain L residue 210 ASP Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 93 GLN Chi-restraints excluded: chain M residue 150 SER Chi-restraints excluded: chain M residue 189 ASP Chi-restraints excluded: chain M residue 201 SER Chi-restraints excluded: chain N residue 61 THR Chi-restraints excluded: chain N residue 150 SER Chi-restraints excluded: chain N residue 172 GLU Chi-restraints excluded: chain N residue 189 ASP Chi-restraints excluded: chain N residue 191 GLU Chi-restraints excluded: chain N residue 201 SER Chi-restraints excluded: chain O residue 61 THR Chi-restraints excluded: chain O residue 132 LEU Chi-restraints excluded: chain O residue 162 GLN Chi-restraints excluded: chain O residue 189 ASP Chi-restraints excluded: chain P residue 61 THR Chi-restraints excluded: chain P residue 132 LEU Chi-restraints excluded: chain P residue 162 GLN Chi-restraints excluded: chain P residue 189 ASP Chi-restraints excluded: chain Q residue 61 THR Chi-restraints excluded: chain Q residue 150 SER Chi-restraints excluded: chain Q residue 189 ASP Chi-restraints excluded: chain R residue 150 SER Chi-restraints excluded: chain R residue 172 GLU Chi-restraints excluded: chain R residue 189 ASP Chi-restraints excluded: chain R residue 210 ASP Chi-restraints excluded: chain S residue 61 THR Chi-restraints excluded: chain S residue 93 GLN Chi-restraints excluded: chain S residue 150 SER Chi-restraints excluded: chain S residue 189 ASP Chi-restraints excluded: chain S residue 201 SER Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 150 SER Chi-restraints excluded: chain T residue 172 GLU Chi-restraints excluded: chain T residue 189 ASP Chi-restraints excluded: chain T residue 191 GLU Chi-restraints excluded: chain T residue 201 SER Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 150 SER Chi-restraints excluded: chain U residue 172 GLU Chi-restraints excluded: chain U residue 189 ASP Chi-restraints excluded: chain U residue 191 GLU Chi-restraints excluded: chain U residue 201 SER Chi-restraints excluded: chain V residue 61 THR Chi-restraints excluded: chain V residue 132 LEU Chi-restraints excluded: chain V residue 162 GLN Chi-restraints excluded: chain V residue 189 ASP Chi-restraints excluded: chain W residue 61 THR Chi-restraints excluded: chain W residue 150 SER Chi-restraints excluded: chain W residue 189 ASP Chi-restraints excluded: chain X residue 150 SER Chi-restraints excluded: chain X residue 172 GLU Chi-restraints excluded: chain X residue 189 ASP Chi-restraints excluded: chain X residue 210 ASP Chi-restraints excluded: chain Y residue 61 THR Chi-restraints excluded: chain Y residue 93 GLN Chi-restraints excluded: chain Y residue 150 SER Chi-restraints excluded: chain Y residue 189 ASP Chi-restraints excluded: chain Y residue 201 SER Chi-restraints excluded: chain Z residue 61 THR Chi-restraints excluded: chain Z residue 93 GLN Chi-restraints excluded: chain Z residue 150 SER Chi-restraints excluded: chain Z residue 189 ASP Chi-restraints excluded: chain Z residue 201 SER Chi-restraints excluded: chain 0 residue 61 THR Chi-restraints excluded: chain 0 residue 150 SER Chi-restraints excluded: chain 0 residue 172 GLU Chi-restraints excluded: chain 0 residue 189 ASP Chi-restraints excluded: chain 0 residue 191 GLU Chi-restraints excluded: chain 0 residue 201 SER Chi-restraints excluded: chain 1 residue 61 THR Chi-restraints excluded: chain 1 residue 132 LEU Chi-restraints excluded: chain 1 residue 162 GLN Chi-restraints excluded: chain 1 residue 189 ASP Chi-restraints excluded: chain 2 residue 61 THR Chi-restraints excluded: chain 2 residue 150 SER Chi-restraints excluded: chain 2 residue 189 ASP Chi-restraints excluded: chain 3 residue 150 SER Chi-restraints excluded: chain 3 residue 172 GLU Chi-restraints excluded: chain 3 residue 189 ASP Chi-restraints excluded: chain 3 residue 210 ASP Chi-restraints excluded: chain 4 residue 61 THR Chi-restraints excluded: chain 4 residue 150 SER Chi-restraints excluded: chain 4 residue 189 ASP Chi-restraints excluded: chain 5 residue 150 SER Chi-restraints excluded: chain 5 residue 172 GLU Chi-restraints excluded: chain 5 residue 189 ASP Chi-restraints excluded: chain 5 residue 210 ASP Chi-restraints excluded: chain 6 residue 61 THR Chi-restraints excluded: chain 6 residue 93 GLN Chi-restraints excluded: chain 6 residue 150 SER Chi-restraints excluded: chain 6 residue 189 ASP Chi-restraints excluded: chain 6 residue 201 SER Chi-restraints excluded: chain 7 residue 61 THR Chi-restraints excluded: chain 7 residue 150 SER Chi-restraints excluded: chain 7 residue 172 GLU Chi-restraints excluded: chain 7 residue 189 ASP Chi-restraints excluded: chain 7 residue 191 GLU Chi-restraints excluded: chain 7 residue 201 SER Chi-restraints excluded: chain 8 residue 61 THR Chi-restraints excluded: chain 8 residue 132 LEU Chi-restraints excluded: chain 8 residue 162 GLN Chi-restraints excluded: chain 8 residue 189 ASP Chi-restraints excluded: chain 9 residue 61 THR Chi-restraints excluded: chain 9 residue 132 LEU Chi-restraints excluded: chain 9 residue 162 GLN Chi-restraints excluded: chain 9 residue 189 ASP Chi-restraints excluded: chain a residue 61 THR Chi-restraints excluded: chain a residue 150 SER Chi-restraints excluded: chain a residue 189 ASP Chi-restraints excluded: chain b residue 150 SER Chi-restraints excluded: chain b residue 172 GLU Chi-restraints excluded: chain b residue 189 ASP Chi-restraints excluded: chain b residue 210 ASP Chi-restraints excluded: chain c residue 61 THR Chi-restraints excluded: chain c residue 93 GLN Chi-restraints excluded: chain c residue 150 SER Chi-restraints excluded: chain c residue 189 ASP Chi-restraints excluded: chain c residue 201 SER Chi-restraints excluded: chain d residue 61 THR Chi-restraints excluded: chain d residue 150 SER Chi-restraints excluded: chain d residue 162 GLN Chi-restraints excluded: chain d residue 172 GLU Chi-restraints excluded: chain d residue 189 ASP Chi-restraints excluded: chain d residue 191 GLU Chi-restraints excluded: chain d residue 201 SER Chi-restraints excluded: chain e residue 61 THR Chi-restraints excluded: chain e residue 150 SER Chi-restraints excluded: chain e residue 172 GLU Chi-restraints excluded: chain e residue 189 ASP Chi-restraints excluded: chain e residue 191 GLU Chi-restraints excluded: chain e residue 201 SER Chi-restraints excluded: chain f residue 61 THR Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain f residue 162 GLN Chi-restraints excluded: chain f residue 189 ASP Chi-restraints excluded: chain g residue 61 THR Chi-restraints excluded: chain g residue 150 SER Chi-restraints excluded: chain g residue 189 ASP Chi-restraints excluded: chain h residue 150 SER Chi-restraints excluded: chain h residue 172 GLU Chi-restraints excluded: chain h residue 189 ASP Chi-restraints excluded: chain h residue 210 ASP Chi-restraints excluded: chain i residue 61 THR Chi-restraints excluded: chain i residue 93 GLN Chi-restraints excluded: chain i residue 150 SER Chi-restraints excluded: chain i residue 189 ASP Chi-restraints excluded: chain i residue 201 SER Chi-restraints excluded: chain j residue 61 THR Chi-restraints excluded: chain j residue 93 GLN Chi-restraints excluded: chain j residue 150 SER Chi-restraints excluded: chain j residue 189 ASP Chi-restraints excluded: chain j residue 201 SER Chi-restraints excluded: chain k residue 61 THR Chi-restraints excluded: chain k residue 150 SER Chi-restraints excluded: chain k residue 172 GLU Chi-restraints excluded: chain k residue 189 ASP Chi-restraints excluded: chain k residue 191 GLU Chi-restraints excluded: chain k residue 201 SER Chi-restraints excluded: chain l residue 61 THR Chi-restraints excluded: chain l residue 132 LEU Chi-restraints excluded: chain l residue 162 GLN Chi-restraints excluded: chain l residue 189 ASP Chi-restraints excluded: chain m residue 61 THR Chi-restraints excluded: chain m residue 150 SER Chi-restraints excluded: chain m residue 189 ASP Chi-restraints excluded: chain n residue 150 SER Chi-restraints excluded: chain n residue 172 GLU Chi-restraints excluded: chain n residue 189 ASP Chi-restraints excluded: chain n residue 210 ASP Chi-restraints excluded: chain o residue 61 THR Chi-restraints excluded: chain o residue 150 SER Chi-restraints excluded: chain o residue 189 ASP Chi-restraints excluded: chain p residue 150 SER Chi-restraints excluded: chain p residue 172 GLU Chi-restraints excluded: chain p residue 189 ASP Chi-restraints excluded: chain p residue 210 ASP Chi-restraints excluded: chain q residue 61 THR Chi-restraints excluded: chain q residue 93 GLN Chi-restraints excluded: chain q residue 150 SER Chi-restraints excluded: chain q residue 189 ASP Chi-restraints excluded: chain q residue 201 SER Chi-restraints excluded: chain r residue 61 THR Chi-restraints excluded: chain r residue 150 SER Chi-restraints excluded: chain r residue 172 GLU Chi-restraints excluded: chain r residue 189 ASP Chi-restraints excluded: chain r residue 191 GLU Chi-restraints excluded: chain r residue 201 SER Chi-restraints excluded: chain s residue 61 THR Chi-restraints excluded: chain s residue 132 LEU Chi-restraints excluded: chain s residue 162 GLN Chi-restraints excluded: chain s residue 189 ASP Chi-restraints excluded: chain t residue 61 THR Chi-restraints excluded: chain t residue 132 LEU Chi-restraints excluded: chain t residue 162 GLN Chi-restraints excluded: chain t residue 189 ASP Chi-restraints excluded: chain u residue 61 THR Chi-restraints excluded: chain u residue 150 SER Chi-restraints excluded: chain u residue 189 ASP Chi-restraints excluded: chain v residue 150 SER Chi-restraints excluded: chain v residue 172 GLU Chi-restraints excluded: chain v residue 189 ASP Chi-restraints excluded: chain v residue 210 ASP Chi-restraints excluded: chain w residue 61 THR Chi-restraints excluded: chain w residue 93 GLN Chi-restraints excluded: chain w residue 150 SER Chi-restraints excluded: chain w residue 189 ASP Chi-restraints excluded: chain w residue 201 SER Chi-restraints excluded: chain x residue 61 THR Chi-restraints excluded: chain x residue 150 SER Chi-restraints excluded: chain x residue 172 GLU Chi-restraints excluded: chain x residue 189 ASP Chi-restraints excluded: chain x residue 191 GLU Chi-restraints excluded: chain x residue 201 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1380 random chunks: chunk 448 optimal weight: 3.9990 chunk 1201 optimal weight: 2.9990 chunk 263 optimal weight: 8.9990 chunk 783 optimal weight: 1.9990 chunk 329 optimal weight: 0.3980 chunk 1335 optimal weight: 2.9990 chunk 1108 optimal weight: 0.6980 chunk 618 optimal weight: 5.9990 chunk 111 optimal weight: 0.4980 chunk 441 optimal weight: 3.9990 chunk 700 optimal weight: 3.9990 overall best weight: 1.3184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 162 GLN A 206 HIS A 215 GLN C 206 HIS ** D 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 206 HIS G 162 GLN G 206 HIS G 215 GLN I 206 HIS ** J 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 206 HIS ** L 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 206 HIS N 162 GLN N 206 HIS N 215 GLN Q 206 HIS ** R 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 206 HIS T 162 GLN T 206 HIS T 215 GLN U 162 GLN U 206 HIS U 215 GLN W 206 HIS ** X 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 206 HIS 0 162 GLN 0 206 HIS 0 215 GLN 2 206 HIS ** 3 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 206 HIS ** 5 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 162 GLN 7 206 HIS 7 215 GLN a 206 HIS ** b 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 206 HIS d 215 GLN e 162 GLN e 206 HIS e 215 GLN g 206 HIS ** h 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 162 GLN k 206 HIS k 215 GLN m 206 HIS ** n 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 206 HIS ** p 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 162 GLN r 206 HIS r 215 GLN u 206 HIS ** v 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 162 GLN x 206 HIS x 215 GLN Total number of N/Q/H flips: 51 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8576 moved from start: 0.4608 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 109620 Z= 0.203 Angle : 0.544 9.568 148140 Z= 0.274 Chirality : 0.045 0.150 17340 Planarity : 0.004 0.031 18900 Dihedral : 4.594 20.721 14880 Min Nonbonded Distance : 2.240 Molprobity Statistics. All-atom Clashscore : 7.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.19 % Favored : 97.81 % Rotamer: Outliers : 3.19 % Allowed : 15.71 % Favored : 81.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.98 (0.07), residues: 13860 helix: 2.43 (0.07), residues: 5220 sheet: 1.81 (0.09), residues: 3300 loop : -0.14 (0.08), residues: 5340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP d 163 HIS 0.006 0.001 HIS p 170 PHE 0.020 0.002 PHE Y 204 TYR 0.006 0.001 TYR u 65 ARG 0.017 0.000 ARG 5 119 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27720 Ramachandran restraints generated. 13860 Oldfield, 0 Emsley, 13860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27720 Ramachandran restraints generated. 13860 Oldfield, 0 Emsley, 13860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2050 residues out of total 11400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 364 poor density : 1686 time to evaluate : 9.587 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 81 ASN cc_start: 0.9241 (t0) cc_final: 0.9026 (t0) REVERT: A 93 GLN cc_start: 0.8294 (tm-30) cc_final: 0.7969 (tm-30) REVERT: A 107 ARG cc_start: 0.8581 (mtt-85) cc_final: 0.8344 (mpp-170) REVERT: B 21 MET cc_start: 0.4862 (mmm) cc_final: 0.4262 (mmm) REVERT: B 208 MET cc_start: 0.7658 (mtp) cc_final: 0.7452 (mtp) REVERT: D 65 TYR cc_start: 0.8968 (m-80) cc_final: 0.8700 (m-80) REVERT: D 90 GLU cc_start: 0.4859 (mm-30) cc_final: 0.4511 (tp30) REVERT: F 10 MET cc_start: 0.4871 (mmm) cc_final: 0.4593 (mmm) REVERT: G 81 ASN cc_start: 0.9241 (t0) cc_final: 0.9026 (t0) REVERT: G 93 GLN cc_start: 0.8295 (tm-30) cc_final: 0.7970 (tm-30) REVERT: G 107 ARG cc_start: 0.8582 (mtt-85) cc_final: 0.8344 (mpp-170) REVERT: H 21 MET cc_start: 0.4863 (mmm) cc_final: 0.4262 (mmm) REVERT: H 208 MET cc_start: 0.7659 (mtp) cc_final: 0.7451 (mtp) REVERT: J 65 TYR cc_start: 0.8968 (m-80) cc_final: 0.8700 (m-80) REVERT: J 90 GLU cc_start: 0.4859 (mm-30) cc_final: 0.4513 (tp30) REVERT: L 65 TYR cc_start: 0.8971 (m-80) cc_final: 0.8705 (m-80) REVERT: M 10 MET cc_start: 0.4866 (mmm) cc_final: 0.4583 (mmm) REVERT: N 81 ASN cc_start: 0.9241 (t0) cc_final: 0.9029 (t0) REVERT: N 93 GLN cc_start: 0.8296 (tm-30) cc_final: 0.7970 (tm-30) REVERT: N 107 ARG cc_start: 0.8584 (mtt-85) cc_final: 0.8347 (mpp-170) REVERT: O 21 MET cc_start: 0.4857 (mmm) cc_final: 0.4257 (mmm) REVERT: O 208 MET cc_start: 0.7655 (mtp) cc_final: 0.7449 (mtp) REVERT: P 21 MET cc_start: 0.4858 (mmm) cc_final: 0.4255 (mmm) REVERT: P 208 MET cc_start: 0.7716 (mtp) cc_final: 0.7504 (mtp) REVERT: R 65 TYR cc_start: 0.8970 (m-80) cc_final: 0.8705 (m-80) REVERT: S 10 MET cc_start: 0.4864 (mmm) cc_final: 0.4583 (mmm) REVERT: T 81 ASN cc_start: 0.9241 (t0) cc_final: 0.9029 (t0) REVERT: T 93 GLN cc_start: 0.8295 (tm-30) cc_final: 0.7969 (tm-30) REVERT: T 107 ARG cc_start: 0.8583 (mtt-85) cc_final: 0.8346 (mpp-170) REVERT: U 81 ASN cc_start: 0.9236 (t0) cc_final: 0.9022 (t0) REVERT: U 93 GLN cc_start: 0.8290 (tm-30) cc_final: 0.7966 (tm-30) REVERT: U 107 ARG cc_start: 0.8581 (mtt-85) cc_final: 0.8341 (mpp-170) REVERT: V 208 MET cc_start: 0.7669 (mtp) cc_final: 0.7457 (mtp) REVERT: X 65 TYR cc_start: 0.8976 (m-80) cc_final: 0.8709 (m-80) REVERT: X 90 GLU cc_start: 0.4855 (mm-30) cc_final: 0.4511 (tp30) REVERT: Y 10 MET cc_start: 0.5022 (mmm) cc_final: 0.4814 (mmm) REVERT: Z 10 MET cc_start: 0.4867 (mmm) cc_final: 0.4585 (mmm) REVERT: 0 81 ASN cc_start: 0.9241 (t0) cc_final: 0.9029 (t0) REVERT: 0 93 GLN cc_start: 0.8295 (tm-30) cc_final: 0.7969 (tm-30) REVERT: 0 107 ARG cc_start: 0.8583 (mtt-85) cc_final: 0.8346 (mpp-170) REVERT: 1 208 MET cc_start: 0.7716 (mtp) cc_final: 0.7506 (mtp) REVERT: 3 65 TYR cc_start: 0.8971 (m-80) cc_final: 0.8705 (m-80) REVERT: 5 65 TYR cc_start: 0.8968 (m-80) cc_final: 0.8700 (m-80) REVERT: 5 90 GLU cc_start: 0.4859 (mm-30) cc_final: 0.4512 (tp30) REVERT: 6 10 MET cc_start: 0.4884 (mmm) cc_final: 0.4611 (mmm) REVERT: 6 21 MET cc_start: 0.4486 (mmp) cc_final: 0.3570 (mmm) REVERT: 7 81 ASN cc_start: 0.9238 (t0) cc_final: 0.9021 (t0) REVERT: 7 93 GLN cc_start: 0.8305 (tm-30) cc_final: 0.8021 (tm-30) REVERT: 7 107 ARG cc_start: 0.8581 (mtt-85) cc_final: 0.8344 (mpp-170) REVERT: 8 21 MET cc_start: 0.4864 (mmm) cc_final: 0.4262 (mmm) REVERT: 8 208 MET cc_start: 0.7659 (mtp) cc_final: 0.7451 (mtp) REVERT: 9 21 MET cc_start: 0.4844 (mmm) cc_final: 0.4242 (mmm) REVERT: 9 208 MET cc_start: 0.7715 (mtp) cc_final: 0.7504 (mtp) REVERT: b 65 TYR cc_start: 0.8971 (m-80) cc_final: 0.8700 (m-80) REVERT: c 10 MET cc_start: 0.4885 (mmm) cc_final: 0.4604 (mmm) REVERT: d 81 ASN cc_start: 0.9237 (t0) cc_final: 0.9025 (t0) REVERT: d 93 GLN cc_start: 0.8299 (tm-30) cc_final: 0.7971 (tm-30) REVERT: d 107 ARG cc_start: 0.8585 (mtt-85) cc_final: 0.8346 (mpp-170) REVERT: e 81 ASN cc_start: 0.9237 (t0) cc_final: 0.9024 (t0) REVERT: e 93 GLN cc_start: 0.8298 (tm-30) cc_final: 0.7970 (tm-30) REVERT: e 107 ARG cc_start: 0.8583 (mtt-85) cc_final: 0.8346 (mpp-170) REVERT: f 208 MET cc_start: 0.7715 (mtp) cc_final: 0.7505 (mtp) REVERT: h 65 TYR cc_start: 0.8971 (m-80) cc_final: 0.8700 (m-80) REVERT: i 10 MET cc_start: 0.4886 (mmm) cc_final: 0.4608 (mmm) REVERT: j 10 MET cc_start: 0.5025 (mmm) cc_final: 0.4815 (mmm) REVERT: j 21 MET cc_start: 0.4524 (mmp) cc_final: 0.3590 (mmm) REVERT: k 81 ASN cc_start: 0.9233 (t0) cc_final: 0.9015 (t0) REVERT: k 93 GLN cc_start: 0.8284 (tm-30) cc_final: 0.7997 (tm-30) REVERT: k 107 ARG cc_start: 0.8581 (mtt-85) cc_final: 0.8342 (mpp-170) REVERT: l 208 MET cc_start: 0.7725 (mtp) cc_final: 0.7509 (mtp) REVERT: n 65 TYR cc_start: 0.8976 (m-80) cc_final: 0.8709 (m-80) REVERT: n 90 GLU cc_start: 0.4859 (mm-30) cc_final: 0.4516 (tp30) REVERT: p 65 TYR cc_start: 0.8971 (m-80) cc_final: 0.8700 (m-80) REVERT: q 10 MET cc_start: 0.4891 (mmm) cc_final: 0.4616 (mmm) REVERT: q 21 MET cc_start: 0.4498 (mmp) cc_final: 0.3574 (mmm) REVERT: r 81 ASN cc_start: 0.9233 (t0) cc_final: 0.9017 (t0) REVERT: r 93 GLN cc_start: 0.8290 (tm-30) cc_final: 0.8005 (tm-30) REVERT: r 107 ARG cc_start: 0.8584 (mtt-85) cc_final: 0.8346 (mpp-170) REVERT: s 21 MET cc_start: 0.4843 (mmm) cc_final: 0.4242 (mmm) REVERT: s 208 MET cc_start: 0.7713 (mtp) cc_final: 0.7502 (mtp) REVERT: t 208 MET cc_start: 0.7726 (mtp) cc_final: 0.7510 (mtp) REVERT: v 65 TYR cc_start: 0.8976 (m-80) cc_final: 0.8709 (m-80) REVERT: v 90 GLU cc_start: 0.4856 (mm-30) cc_final: 0.4513 (tp30) REVERT: w 10 MET cc_start: 0.5025 (mmm) cc_final: 0.4814 (mmm) REVERT: w 21 MET cc_start: 0.4517 (mmp) cc_final: 0.3588 (mmm) REVERT: x 81 ASN cc_start: 0.9234 (t0) cc_final: 0.9015 (t0) REVERT: x 93 GLN cc_start: 0.8285 (tm-30) cc_final: 0.7997 (tm-30) REVERT: x 107 ARG cc_start: 0.8581 (mtt-85) cc_final: 0.8341 (mpp-170) outliers start: 364 outliers final: 280 residues processed: 1911 average time/residue: 0.8927 time to fit residues: 2937.0108 Evaluate side-chains 1870 residues out of total 11400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 280 poor density : 1590 time to evaluate : 9.490 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 61 THR Chi-restraints excluded: chain A residue 150 SER Chi-restraints excluded: chain A residue 162 GLN Chi-restraints excluded: chain A residue 172 GLU Chi-restraints excluded: chain A residue 189 ASP Chi-restraints excluded: chain B residue 61 THR Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 150 SER Chi-restraints excluded: chain B residue 162 GLN Chi-restraints excluded: chain B residue 189 ASP Chi-restraints excluded: chain B residue 201 SER Chi-restraints excluded: chain C residue 61 THR Chi-restraints excluded: chain C residue 150 SER Chi-restraints excluded: chain C residue 189 ASP Chi-restraints excluded: chain C residue 191 GLU Chi-restraints excluded: chain D residue 162 GLN Chi-restraints excluded: chain D residue 172 GLU Chi-restraints excluded: chain D residue 189 ASP Chi-restraints excluded: chain D residue 210 ASP Chi-restraints excluded: chain E residue 61 THR Chi-restraints excluded: chain E residue 150 SER Chi-restraints excluded: chain E residue 189 ASP Chi-restraints excluded: chain E residue 201 SER Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 93 GLN Chi-restraints excluded: chain F residue 150 SER Chi-restraints excluded: chain F residue 162 GLN Chi-restraints excluded: chain F residue 189 ASP Chi-restraints excluded: chain F residue 201 SER Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 150 SER Chi-restraints excluded: chain G residue 162 GLN Chi-restraints excluded: chain G residue 172 GLU Chi-restraints excluded: chain G residue 189 ASP Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 132 LEU Chi-restraints excluded: chain H residue 150 SER Chi-restraints excluded: chain H residue 162 GLN Chi-restraints excluded: chain H residue 189 ASP Chi-restraints excluded: chain H residue 201 SER Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 150 SER Chi-restraints excluded: chain I residue 189 ASP Chi-restraints excluded: chain I residue 191 GLU Chi-restraints excluded: chain J residue 162 GLN Chi-restraints excluded: chain J residue 172 GLU Chi-restraints excluded: chain J residue 189 ASP Chi-restraints excluded: chain J residue 210 ASP Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 150 SER Chi-restraints excluded: chain K residue 189 ASP Chi-restraints excluded: chain K residue 191 GLU Chi-restraints excluded: chain L residue 162 GLN Chi-restraints excluded: chain L residue 172 GLU Chi-restraints excluded: chain L residue 189 ASP Chi-restraints excluded: chain L residue 210 ASP Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 93 GLN Chi-restraints excluded: chain M residue 150 SER Chi-restraints excluded: chain M residue 162 GLN Chi-restraints excluded: chain M residue 189 ASP Chi-restraints excluded: chain M residue 201 SER Chi-restraints excluded: chain N residue 61 THR Chi-restraints excluded: chain N residue 150 SER Chi-restraints excluded: chain N residue 162 GLN Chi-restraints excluded: chain N residue 172 GLU Chi-restraints excluded: chain N residue 189 ASP Chi-restraints excluded: chain O residue 61 THR Chi-restraints excluded: chain O residue 132 LEU Chi-restraints excluded: chain O residue 150 SER Chi-restraints excluded: chain O residue 189 ASP Chi-restraints excluded: chain O residue 201 SER Chi-restraints excluded: chain P residue 61 THR Chi-restraints excluded: chain P residue 132 LEU Chi-restraints excluded: chain P residue 150 SER Chi-restraints excluded: chain P residue 189 ASP Chi-restraints excluded: chain P residue 201 SER Chi-restraints excluded: chain Q residue 61 THR Chi-restraints excluded: chain Q residue 150 SER Chi-restraints excluded: chain Q residue 189 ASP Chi-restraints excluded: chain Q residue 191 GLU Chi-restraints excluded: chain R residue 162 GLN Chi-restraints excluded: chain R residue 172 GLU Chi-restraints excluded: chain R residue 189 ASP Chi-restraints excluded: chain R residue 210 ASP Chi-restraints excluded: chain S residue 61 THR Chi-restraints excluded: chain S residue 93 GLN Chi-restraints excluded: chain S residue 150 SER Chi-restraints excluded: chain S residue 162 GLN Chi-restraints excluded: chain S residue 189 ASP Chi-restraints excluded: chain S residue 201 SER Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 150 SER Chi-restraints excluded: chain T residue 162 GLN Chi-restraints excluded: chain T residue 172 GLU Chi-restraints excluded: chain T residue 189 ASP Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 150 SER Chi-restraints excluded: chain U residue 162 GLN Chi-restraints excluded: chain U residue 172 GLU Chi-restraints excluded: chain U residue 189 ASP Chi-restraints excluded: chain V residue 61 THR Chi-restraints excluded: chain V residue 132 LEU Chi-restraints excluded: chain V residue 150 SER Chi-restraints excluded: chain V residue 162 GLN Chi-restraints excluded: chain V residue 189 ASP Chi-restraints excluded: chain V residue 201 SER Chi-restraints excluded: chain W residue 61 THR Chi-restraints excluded: chain W residue 150 SER Chi-restraints excluded: chain W residue 189 ASP Chi-restraints excluded: chain W residue 191 GLU Chi-restraints excluded: chain X residue 162 GLN Chi-restraints excluded: chain X residue 172 GLU Chi-restraints excluded: chain X residue 189 ASP Chi-restraints excluded: chain X residue 210 ASP Chi-restraints excluded: chain Y residue 61 THR Chi-restraints excluded: chain Y residue 150 SER Chi-restraints excluded: chain Y residue 162 GLN Chi-restraints excluded: chain Y residue 189 ASP Chi-restraints excluded: chain Y residue 201 SER Chi-restraints excluded: chain Z residue 61 THR Chi-restraints excluded: chain Z residue 93 GLN Chi-restraints excluded: chain Z residue 150 SER Chi-restraints excluded: chain Z residue 162 GLN Chi-restraints excluded: chain Z residue 189 ASP Chi-restraints excluded: chain Z residue 201 SER Chi-restraints excluded: chain 0 residue 61 THR Chi-restraints excluded: chain 0 residue 150 SER Chi-restraints excluded: chain 0 residue 162 GLN Chi-restraints excluded: chain 0 residue 172 GLU Chi-restraints excluded: chain 0 residue 189 ASP Chi-restraints excluded: chain 1 residue 61 THR Chi-restraints excluded: chain 1 residue 132 LEU Chi-restraints excluded: chain 1 residue 150 SER Chi-restraints excluded: chain 1 residue 189 ASP Chi-restraints excluded: chain 1 residue 201 SER Chi-restraints excluded: chain 2 residue 61 THR Chi-restraints excluded: chain 2 residue 150 SER Chi-restraints excluded: chain 2 residue 189 ASP Chi-restraints excluded: chain 2 residue 191 GLU Chi-restraints excluded: chain 3 residue 162 GLN Chi-restraints excluded: chain 3 residue 172 GLU Chi-restraints excluded: chain 3 residue 189 ASP Chi-restraints excluded: chain 3 residue 210 ASP Chi-restraints excluded: chain 4 residue 61 THR Chi-restraints excluded: chain 4 residue 150 SER Chi-restraints excluded: chain 4 residue 189 ASP Chi-restraints excluded: chain 4 residue 191 GLU Chi-restraints excluded: chain 5 residue 162 GLN Chi-restraints excluded: chain 5 residue 172 GLU Chi-restraints excluded: chain 5 residue 189 ASP Chi-restraints excluded: chain 5 residue 210 ASP Chi-restraints excluded: chain 6 residue 61 THR Chi-restraints excluded: chain 6 residue 93 GLN Chi-restraints excluded: chain 6 residue 150 SER Chi-restraints excluded: chain 6 residue 189 ASP Chi-restraints excluded: chain 6 residue 201 SER Chi-restraints excluded: chain 7 residue 61 THR Chi-restraints excluded: chain 7 residue 150 SER Chi-restraints excluded: chain 7 residue 162 GLN Chi-restraints excluded: chain 7 residue 172 GLU Chi-restraints excluded: chain 7 residue 189 ASP Chi-restraints excluded: chain 8 residue 61 THR Chi-restraints excluded: chain 8 residue 132 LEU Chi-restraints excluded: chain 8 residue 150 SER Chi-restraints excluded: chain 8 residue 189 ASP Chi-restraints excluded: chain 8 residue 201 SER Chi-restraints excluded: chain 9 residue 61 THR Chi-restraints excluded: chain 9 residue 132 LEU Chi-restraints excluded: chain 9 residue 150 SER Chi-restraints excluded: chain 9 residue 189 ASP Chi-restraints excluded: chain 9 residue 201 SER Chi-restraints excluded: chain a residue 61 THR Chi-restraints excluded: chain a residue 150 SER Chi-restraints excluded: chain a residue 189 ASP Chi-restraints excluded: chain a residue 191 GLU Chi-restraints excluded: chain b residue 162 GLN Chi-restraints excluded: chain b residue 172 GLU Chi-restraints excluded: chain b residue 189 ASP Chi-restraints excluded: chain b residue 210 ASP Chi-restraints excluded: chain c residue 61 THR Chi-restraints excluded: chain c residue 150 SER Chi-restraints excluded: chain c residue 162 GLN Chi-restraints excluded: chain c residue 189 ASP Chi-restraints excluded: chain c residue 201 SER Chi-restraints excluded: chain d residue 61 THR Chi-restraints excluded: chain d residue 150 SER Chi-restraints excluded: chain d residue 172 GLU Chi-restraints excluded: chain d residue 189 ASP Chi-restraints excluded: chain d residue 201 SER Chi-restraints excluded: chain e residue 61 THR Chi-restraints excluded: chain e residue 150 SER Chi-restraints excluded: chain e residue 162 GLN Chi-restraints excluded: chain e residue 172 GLU Chi-restraints excluded: chain e residue 189 ASP Chi-restraints excluded: chain f residue 61 THR Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain f residue 150 SER Chi-restraints excluded: chain f residue 189 ASP Chi-restraints excluded: chain f residue 201 SER Chi-restraints excluded: chain g residue 61 THR Chi-restraints excluded: chain g residue 150 SER Chi-restraints excluded: chain g residue 189 ASP Chi-restraints excluded: chain g residue 191 GLU Chi-restraints excluded: chain h residue 162 GLN Chi-restraints excluded: chain h residue 172 GLU Chi-restraints excluded: chain h residue 189 ASP Chi-restraints excluded: chain h residue 210 ASP Chi-restraints excluded: chain i residue 61 THR Chi-restraints excluded: chain i residue 150 SER Chi-restraints excluded: chain i residue 189 ASP Chi-restraints excluded: chain i residue 201 SER Chi-restraints excluded: chain j residue 61 THR Chi-restraints excluded: chain j residue 150 SER Chi-restraints excluded: chain j residue 162 GLN Chi-restraints excluded: chain j residue 189 ASP Chi-restraints excluded: chain j residue 201 SER Chi-restraints excluded: chain k residue 61 THR Chi-restraints excluded: chain k residue 150 SER Chi-restraints excluded: chain k residue 162 GLN Chi-restraints excluded: chain k residue 172 GLU Chi-restraints excluded: chain k residue 189 ASP Chi-restraints excluded: chain l residue 61 THR Chi-restraints excluded: chain l residue 132 LEU Chi-restraints excluded: chain l residue 150 SER Chi-restraints excluded: chain l residue 189 ASP Chi-restraints excluded: chain l residue 201 SER Chi-restraints excluded: chain m residue 61 THR Chi-restraints excluded: chain m residue 150 SER Chi-restraints excluded: chain m residue 189 ASP Chi-restraints excluded: chain m residue 191 GLU Chi-restraints excluded: chain n residue 162 GLN Chi-restraints excluded: chain n residue 172 GLU Chi-restraints excluded: chain n residue 189 ASP Chi-restraints excluded: chain n residue 210 ASP Chi-restraints excluded: chain o residue 61 THR Chi-restraints excluded: chain o residue 150 SER Chi-restraints excluded: chain o residue 189 ASP Chi-restraints excluded: chain o residue 191 GLU Chi-restraints excluded: chain p residue 162 GLN Chi-restraints excluded: chain p residue 172 GLU Chi-restraints excluded: chain p residue 189 ASP Chi-restraints excluded: chain p residue 210 ASP Chi-restraints excluded: chain q residue 61 THR Chi-restraints excluded: chain q residue 150 SER Chi-restraints excluded: chain q residue 189 ASP Chi-restraints excluded: chain q residue 201 SER Chi-restraints excluded: chain r residue 61 THR Chi-restraints excluded: chain r residue 150 SER Chi-restraints excluded: chain r residue 162 GLN Chi-restraints excluded: chain r residue 172 GLU Chi-restraints excluded: chain r residue 189 ASP Chi-restraints excluded: chain s residue 61 THR Chi-restraints excluded: chain s residue 132 LEU Chi-restraints excluded: chain s residue 150 SER Chi-restraints excluded: chain s residue 189 ASP Chi-restraints excluded: chain s residue 201 SER Chi-restraints excluded: chain t residue 61 THR Chi-restraints excluded: chain t residue 132 LEU Chi-restraints excluded: chain t residue 150 SER Chi-restraints excluded: chain t residue 189 ASP Chi-restraints excluded: chain t residue 201 SER Chi-restraints excluded: chain u residue 61 THR Chi-restraints excluded: chain u residue 150 SER Chi-restraints excluded: chain u residue 189 ASP Chi-restraints excluded: chain u residue 191 GLU Chi-restraints excluded: chain v residue 162 GLN Chi-restraints excluded: chain v residue 172 GLU Chi-restraints excluded: chain v residue 189 ASP Chi-restraints excluded: chain v residue 210 ASP Chi-restraints excluded: chain w residue 61 THR Chi-restraints excluded: chain w residue 150 SER Chi-restraints excluded: chain w residue 162 GLN Chi-restraints excluded: chain w residue 189 ASP Chi-restraints excluded: chain w residue 201 SER Chi-restraints excluded: chain x residue 61 THR Chi-restraints excluded: chain x residue 150 SER Chi-restraints excluded: chain x residue 162 GLN Chi-restraints excluded: chain x residue 172 GLU Chi-restraints excluded: chain x residue 189 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1380 random chunks: chunk 1287 optimal weight: 0.9990 chunk 150 optimal weight: 0.7980 chunk 760 optimal weight: 6.9990 chunk 975 optimal weight: 1.9990 chunk 755 optimal weight: 7.9990 chunk 1123 optimal weight: 0.0570 chunk 745 optimal weight: 3.9990 chunk 1330 optimal weight: 5.9990 chunk 832 optimal weight: 5.9990 chunk 810 optimal weight: 2.9990 chunk 614 optimal weight: 0.9990 overall best weight: 0.9704 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 206 HIS C 206 HIS ** D 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 206 HIS E 26 HIS E 206 HIS F 26 HIS G 206 HIS I 206 HIS J 206 HIS ** L 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 206 HIS M 26 HIS M 206 HIS N 206 HIS N 215 GLN ** R 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 206 HIS S 26 HIS S 206 HIS T 206 HIS U 206 HIS U 215 GLN W 206 HIS ** X 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 26 HIS Y 206 HIS Z 26 HIS 0 206 HIS 0 215 GLN 2 206 HIS 4 206 HIS 5 206 HIS 6 26 HIS 7 206 HIS 7 215 GLN c 26 HIS d 162 GLN d 206 HIS e 206 HIS g 206 HIS i 26 HIS j 26 HIS k 206 HIS m 206 HIS q 26 HIS r 206 HIS r 215 GLN u 206 HIS w 26 HIS x 206 HIS x 215 GLN Total number of N/Q/H flips: 48 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8562 moved from start: 0.4729 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 109620 Z= 0.172 Angle : 0.533 6.499 148140 Z= 0.269 Chirality : 0.044 0.147 17340 Planarity : 0.004 0.030 18900 Dihedral : 4.553 21.707 14880 Min Nonbonded Distance : 2.239 Molprobity Statistics. All-atom Clashscore : 8.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.19 % Favored : 97.81 % Rotamer: Outliers : 2.88 % Allowed : 15.65 % Favored : 81.47 % 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: 2.18 (0.07), residues: 13860 helix: 2.73 (0.07), residues: 5040 sheet: 1.77 (0.09), residues: 3300 loop : 0.02 (0.08), residues: 5520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP k 163 HIS 0.010 0.001 HIS E 26 PHE 0.020 0.001 PHE E 204 TYR 0.005 0.001 TYR C 65 ARG 0.003 0.000 ARG M 107 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27720 Ramachandran restraints generated. 13860 Oldfield, 0 Emsley, 13860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27720 Ramachandran restraints generated. 13860 Oldfield, 0 Emsley, 13860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1982 residues out of total 11400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 328 poor density : 1654 time to evaluate : 9.500 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 93 GLN cc_start: 0.8348 (tm-30) cc_final: 0.8071 (tm-30) REVERT: A 107 ARG cc_start: 0.8576 (mtt-85) cc_final: 0.8347 (mpp-170) REVERT: B 21 MET cc_start: 0.4893 (mmm) cc_final: 0.4314 (mmm) REVERT: D 65 TYR cc_start: 0.8933 (m-80) cc_final: 0.8657 (m-80) REVERT: D 90 GLU cc_start: 0.4846 (mm-30) cc_final: 0.4518 (tp30) REVERT: D 127 GLN cc_start: 0.8641 (tp40) cc_final: 0.8438 (tt0) REVERT: E 10 MET cc_start: 0.4743 (mmm) cc_final: 0.4521 (mmm) REVERT: F 10 MET cc_start: 0.4863 (mmm) cc_final: 0.4610 (mmm) REVERT: G 93 GLN cc_start: 0.8349 (tm-30) cc_final: 0.8072 (tm-30) REVERT: G 107 ARG cc_start: 0.8577 (mtt-85) cc_final: 0.8347 (mpp-170) REVERT: H 21 MET cc_start: 0.4894 (mmm) cc_final: 0.4316 (mmm) REVERT: J 65 TYR cc_start: 0.8932 (m-80) cc_final: 0.8657 (m-80) REVERT: J 90 GLU cc_start: 0.4847 (mm-30) cc_final: 0.4519 (tp30) REVERT: J 127 GLN cc_start: 0.8640 (tp40) cc_final: 0.8436 (tt0) REVERT: L 65 TYR cc_start: 0.8936 (m-80) cc_final: 0.8661 (m-80) REVERT: L 127 GLN cc_start: 0.8641 (tp40) cc_final: 0.8437 (tt0) REVERT: M 10 MET cc_start: 0.4841 (mmm) cc_final: 0.4589 (mmm) REVERT: N 93 GLN cc_start: 0.8346 (tm-30) cc_final: 0.8067 (tm-30) REVERT: N 107 ARG cc_start: 0.8578 (mtt-85) cc_final: 0.8348 (mpp-170) REVERT: O 21 MET cc_start: 0.4883 (mmm) cc_final: 0.4304 (mmm) REVERT: P 21 MET cc_start: 0.4885 (mmm) cc_final: 0.4301 (mmm) REVERT: R 65 TYR cc_start: 0.8935 (m-80) cc_final: 0.8663 (m-80) REVERT: R 127 GLN cc_start: 0.8641 (tp40) cc_final: 0.8437 (tt0) REVERT: S 10 MET cc_start: 0.4840 (mmm) cc_final: 0.4587 (mmm) REVERT: T 93 GLN cc_start: 0.8345 (tm-30) cc_final: 0.8066 (tm-30) REVERT: T 107 ARG cc_start: 0.8580 (mtt-85) cc_final: 0.8349 (mpp-170) REVERT: U 93 GLN cc_start: 0.8349 (tm-30) cc_final: 0.8067 (tm-30) REVERT: U 107 ARG cc_start: 0.8576 (mtt-85) cc_final: 0.8344 (mpp-170) REVERT: X 65 TYR cc_start: 0.8939 (m-80) cc_final: 0.8666 (m-80) REVERT: X 90 GLU cc_start: 0.4866 (mm-30) cc_final: 0.4532 (tp30) REVERT: X 127 GLN cc_start: 0.8642 (tp40) cc_final: 0.8437 (tt0) REVERT: Z 10 MET cc_start: 0.4842 (mmm) cc_final: 0.4591 (mmm) REVERT: 0 93 GLN cc_start: 0.8345 (tm-30) cc_final: 0.8068 (tm-30) REVERT: 0 107 ARG cc_start: 0.8580 (mtt-85) cc_final: 0.8349 (mpp-170) REVERT: 3 65 TYR cc_start: 0.8935 (m-80) cc_final: 0.8665 (m-80) REVERT: 3 127 GLN cc_start: 0.8640 (tp40) cc_final: 0.8435 (tt0) REVERT: 5 65 TYR cc_start: 0.8932 (m-80) cc_final: 0.8657 (m-80) REVERT: 5 90 GLU cc_start: 0.4845 (mm-30) cc_final: 0.4518 (tp30) REVERT: 5 127 GLN cc_start: 0.8640 (tp40) cc_final: 0.8435 (tt0) REVERT: 6 10 MET cc_start: 0.4868 (mmm) cc_final: 0.4621 (mmm) REVERT: 6 21 MET cc_start: 0.4481 (mmp) cc_final: 0.3593 (mmm) REVERT: 7 81 ASN cc_start: 0.9233 (t0) cc_final: 0.9026 (t0) REVERT: 7 93 GLN cc_start: 0.8339 (tm-30) cc_final: 0.8015 (tm-30) REVERT: 7 107 ARG cc_start: 0.8576 (mtt-85) cc_final: 0.8348 (mpp-170) REVERT: 8 21 MET cc_start: 0.4893 (mmm) cc_final: 0.4316 (mmm) REVERT: 9 21 MET cc_start: 0.4877 (mmm) cc_final: 0.4296 (mmm) REVERT: b 65 TYR cc_start: 0.8935 (m-80) cc_final: 0.8660 (m-80) REVERT: b 127 GLN cc_start: 0.8643 (tp40) cc_final: 0.8437 (tt0) REVERT: c 10 MET cc_start: 0.4856 (mmm) cc_final: 0.4602 (mmm) REVERT: d 93 GLN cc_start: 0.8349 (tm-30) cc_final: 0.8069 (tm-30) REVERT: d 107 ARG cc_start: 0.8578 (mtt-85) cc_final: 0.8346 (mpp-170) REVERT: e 93 GLN cc_start: 0.8348 (tm-30) cc_final: 0.8068 (tm-30) REVERT: e 107 ARG cc_start: 0.8577 (mtt-85) cc_final: 0.8346 (mpp-170) REVERT: h 65 TYR cc_start: 0.8936 (m-80) cc_final: 0.8661 (m-80) REVERT: h 127 GLN cc_start: 0.8643 (tp40) cc_final: 0.8438 (tt0) REVERT: i 10 MET cc_start: 0.4858 (mmm) cc_final: 0.4600 (mmm) REVERT: j 21 MET cc_start: 0.4513 (mmp) cc_final: 0.3630 (mmm) REVERT: k 81 ASN cc_start: 0.9226 (t0) cc_final: 0.9020 (t0) REVERT: k 93 GLN cc_start: 0.8323 (tm-30) cc_final: 0.8048 (tm-30) REVERT: k 107 ARG cc_start: 0.8576 (mtt-85) cc_final: 0.8345 (mpp-170) REVERT: n 65 TYR cc_start: 0.8939 (m-80) cc_final: 0.8667 (m-80) REVERT: n 90 GLU cc_start: 0.4870 (mm-30) cc_final: 0.4535 (tp30) REVERT: n 127 GLN cc_start: 0.8642 (tp40) cc_final: 0.8434 (tt0) REVERT: p 65 TYR cc_start: 0.8936 (m-80) cc_final: 0.8661 (m-80) REVERT: p 127 GLN cc_start: 0.8643 (tp40) cc_final: 0.8438 (tt0) REVERT: q 10 MET cc_start: 0.4867 (mmm) cc_final: 0.4620 (mmm) REVERT: q 21 MET cc_start: 0.4498 (mmp) cc_final: 0.3608 (mmm) REVERT: r 81 ASN cc_start: 0.9224 (t0) cc_final: 0.9021 (t0) REVERT: r 93 GLN cc_start: 0.8325 (tm-30) cc_final: 0.8052 (tm-30) REVERT: r 107 ARG cc_start: 0.8577 (mtt-85) cc_final: 0.8348 (mpp-170) REVERT: s 21 MET cc_start: 0.4876 (mmm) cc_final: 0.4295 (mmm) REVERT: v 65 TYR cc_start: 0.8939 (m-80) cc_final: 0.8667 (m-80) REVERT: v 90 GLU cc_start: 0.4867 (mm-30) cc_final: 0.4532 (tp30) REVERT: v 127 GLN cc_start: 0.8641 (tp40) cc_final: 0.8434 (tt0) REVERT: w 21 MET cc_start: 0.4510 (mmp) cc_final: 0.3621 (mmm) REVERT: x 81 ASN cc_start: 0.9226 (t0) cc_final: 0.9021 (t0) REVERT: x 93 GLN cc_start: 0.8324 (tm-30) cc_final: 0.8048 (tm-30) REVERT: x 107 ARG cc_start: 0.8576 (mtt-85) cc_final: 0.8346 (mpp-170) outliers start: 328 outliers final: 265 residues processed: 1863 average time/residue: 0.9134 time to fit residues: 2921.2021 Evaluate side-chains 1801 residues out of total 11400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 265 poor density : 1536 time to evaluate : 9.448 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 61 THR Chi-restraints excluded: chain A residue 172 GLU Chi-restraints excluded: chain A residue 189 ASP Chi-restraints excluded: chain A residue 201 SER Chi-restraints excluded: chain B residue 61 THR Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 150 SER Chi-restraints excluded: chain B residue 162 GLN Chi-restraints excluded: chain B residue 189 ASP Chi-restraints excluded: chain B residue 201 SER Chi-restraints excluded: chain C residue 61 THR Chi-restraints excluded: chain C residue 80 LEU Chi-restraints excluded: chain C residue 189 ASP Chi-restraints excluded: chain D residue 162 GLN Chi-restraints excluded: chain D residue 172 GLU Chi-restraints excluded: chain D residue 189 ASP Chi-restraints excluded: chain D residue 201 SER Chi-restraints excluded: chain D residue 210 ASP Chi-restraints excluded: chain E residue 61 THR Chi-restraints excluded: chain E residue 150 SER Chi-restraints excluded: chain E residue 189 ASP Chi-restraints excluded: chain E residue 201 SER Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 150 SER Chi-restraints excluded: chain F residue 189 ASP Chi-restraints excluded: chain F residue 201 SER Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 172 GLU Chi-restraints excluded: chain G residue 189 ASP Chi-restraints excluded: chain G residue 201 SER Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 132 LEU Chi-restraints excluded: chain H residue 150 SER Chi-restraints excluded: chain H residue 162 GLN Chi-restraints excluded: chain H residue 189 ASP Chi-restraints excluded: chain H residue 201 SER Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 80 LEU Chi-restraints excluded: chain I residue 189 ASP Chi-restraints excluded: chain J residue 162 GLN Chi-restraints excluded: chain J residue 172 GLU Chi-restraints excluded: chain J residue 189 ASP Chi-restraints excluded: chain J residue 201 SER Chi-restraints excluded: chain J residue 210 ASP Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 80 LEU Chi-restraints excluded: chain K residue 189 ASP Chi-restraints excluded: chain L residue 162 GLN Chi-restraints excluded: chain L residue 172 GLU Chi-restraints excluded: chain L residue 189 ASP Chi-restraints excluded: chain L residue 201 SER Chi-restraints excluded: chain L residue 210 ASP Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 150 SER Chi-restraints excluded: chain M residue 189 ASP Chi-restraints excluded: chain M residue 201 SER Chi-restraints excluded: chain N residue 61 THR Chi-restraints excluded: chain N residue 172 GLU Chi-restraints excluded: chain N residue 189 ASP Chi-restraints excluded: chain N residue 201 SER Chi-restraints excluded: chain O residue 61 THR Chi-restraints excluded: chain O residue 132 LEU Chi-restraints excluded: chain O residue 150 SER Chi-restraints excluded: chain O residue 162 GLN Chi-restraints excluded: chain O residue 189 ASP Chi-restraints excluded: chain O residue 201 SER Chi-restraints excluded: chain P residue 61 THR Chi-restraints excluded: chain P residue 132 LEU Chi-restraints excluded: chain P residue 150 SER Chi-restraints excluded: chain P residue 162 GLN Chi-restraints excluded: chain P residue 189 ASP Chi-restraints excluded: chain P residue 201 SER Chi-restraints excluded: chain Q residue 61 THR Chi-restraints excluded: chain Q residue 80 LEU Chi-restraints excluded: chain Q residue 189 ASP Chi-restraints excluded: chain R residue 162 GLN Chi-restraints excluded: chain R residue 172 GLU Chi-restraints excluded: chain R residue 189 ASP Chi-restraints excluded: chain R residue 201 SER Chi-restraints excluded: chain R residue 210 ASP Chi-restraints excluded: chain S residue 61 THR Chi-restraints excluded: chain S residue 150 SER Chi-restraints excluded: chain S residue 189 ASP Chi-restraints excluded: chain S residue 201 SER Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 172 GLU Chi-restraints excluded: chain T residue 189 ASP Chi-restraints excluded: chain T residue 201 SER Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 172 GLU Chi-restraints excluded: chain U residue 189 ASP Chi-restraints excluded: chain U residue 201 SER Chi-restraints excluded: chain V residue 61 THR Chi-restraints excluded: chain V residue 132 LEU Chi-restraints excluded: chain V residue 150 SER Chi-restraints excluded: chain V residue 162 GLN Chi-restraints excluded: chain V residue 189 ASP Chi-restraints excluded: chain V residue 201 SER Chi-restraints excluded: chain W residue 61 THR Chi-restraints excluded: chain W residue 80 LEU Chi-restraints excluded: chain W residue 189 ASP Chi-restraints excluded: chain X residue 162 GLN Chi-restraints excluded: chain X residue 172 GLU Chi-restraints excluded: chain X residue 189 ASP Chi-restraints excluded: chain X residue 201 SER Chi-restraints excluded: chain X residue 210 ASP Chi-restraints excluded: chain Y residue 61 THR Chi-restraints excluded: chain Y residue 150 SER Chi-restraints excluded: chain Y residue 189 ASP Chi-restraints excluded: chain Y residue 201 SER Chi-restraints excluded: chain Z residue 61 THR Chi-restraints excluded: chain Z residue 150 SER Chi-restraints excluded: chain Z residue 189 ASP Chi-restraints excluded: chain Z residue 201 SER Chi-restraints excluded: chain 0 residue 61 THR Chi-restraints excluded: chain 0 residue 172 GLU Chi-restraints excluded: chain 0 residue 189 ASP Chi-restraints excluded: chain 0 residue 201 SER Chi-restraints excluded: chain 1 residue 61 THR Chi-restraints excluded: chain 1 residue 132 LEU Chi-restraints excluded: chain 1 residue 150 SER Chi-restraints excluded: chain 1 residue 162 GLN Chi-restraints excluded: chain 1 residue 189 ASP Chi-restraints excluded: chain 1 residue 201 SER Chi-restraints excluded: chain 2 residue 61 THR Chi-restraints excluded: chain 2 residue 80 LEU Chi-restraints excluded: chain 2 residue 189 ASP Chi-restraints excluded: chain 3 residue 162 GLN Chi-restraints excluded: chain 3 residue 172 GLU Chi-restraints excluded: chain 3 residue 189 ASP Chi-restraints excluded: chain 3 residue 201 SER Chi-restraints excluded: chain 3 residue 210 ASP Chi-restraints excluded: chain 4 residue 61 THR Chi-restraints excluded: chain 4 residue 80 LEU Chi-restraints excluded: chain 4 residue 189 ASP Chi-restraints excluded: chain 5 residue 162 GLN Chi-restraints excluded: chain 5 residue 172 GLU Chi-restraints excluded: chain 5 residue 189 ASP Chi-restraints excluded: chain 5 residue 201 SER Chi-restraints excluded: chain 5 residue 210 ASP Chi-restraints excluded: chain 6 residue 61 THR Chi-restraints excluded: chain 6 residue 150 SER Chi-restraints excluded: chain 6 residue 189 ASP Chi-restraints excluded: chain 6 residue 201 SER Chi-restraints excluded: chain 7 residue 61 THR Chi-restraints excluded: chain 7 residue 172 GLU Chi-restraints excluded: chain 7 residue 189 ASP Chi-restraints excluded: chain 7 residue 201 SER Chi-restraints excluded: chain 8 residue 61 THR Chi-restraints excluded: chain 8 residue 132 LEU Chi-restraints excluded: chain 8 residue 150 SER Chi-restraints excluded: chain 8 residue 162 GLN Chi-restraints excluded: chain 8 residue 189 ASP Chi-restraints excluded: chain 8 residue 201 SER Chi-restraints excluded: chain 9 residue 61 THR Chi-restraints excluded: chain 9 residue 132 LEU Chi-restraints excluded: chain 9 residue 150 SER Chi-restraints excluded: chain 9 residue 162 GLN Chi-restraints excluded: chain 9 residue 189 ASP Chi-restraints excluded: chain 9 residue 201 SER Chi-restraints excluded: chain a residue 61 THR Chi-restraints excluded: chain a residue 80 LEU Chi-restraints excluded: chain a residue 189 ASP Chi-restraints excluded: chain b residue 162 GLN Chi-restraints excluded: chain b residue 172 GLU Chi-restraints excluded: chain b residue 189 ASP Chi-restraints excluded: chain b residue 201 SER Chi-restraints excluded: chain b residue 210 ASP Chi-restraints excluded: chain c residue 61 THR Chi-restraints excluded: chain c residue 150 SER Chi-restraints excluded: chain c residue 189 ASP Chi-restraints excluded: chain c residue 201 SER Chi-restraints excluded: chain d residue 61 THR Chi-restraints excluded: chain d residue 172 GLU Chi-restraints excluded: chain d residue 189 ASP Chi-restraints excluded: chain d residue 201 SER Chi-restraints excluded: chain e residue 61 THR Chi-restraints excluded: chain e residue 172 GLU Chi-restraints excluded: chain e residue 189 ASP Chi-restraints excluded: chain e residue 201 SER Chi-restraints excluded: chain f residue 61 THR Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain f residue 150 SER Chi-restraints excluded: chain f residue 162 GLN Chi-restraints excluded: chain f residue 189 ASP Chi-restraints excluded: chain f residue 201 SER Chi-restraints excluded: chain g residue 61 THR Chi-restraints excluded: chain g residue 80 LEU Chi-restraints excluded: chain g residue 189 ASP Chi-restraints excluded: chain h residue 162 GLN Chi-restraints excluded: chain h residue 172 GLU Chi-restraints excluded: chain h residue 189 ASP Chi-restraints excluded: chain h residue 201 SER Chi-restraints excluded: chain h residue 210 ASP Chi-restraints excluded: chain i residue 61 THR Chi-restraints excluded: chain i residue 150 SER Chi-restraints excluded: chain i residue 189 ASP Chi-restraints excluded: chain i residue 201 SER Chi-restraints excluded: chain j residue 61 THR Chi-restraints excluded: chain j residue 150 SER Chi-restraints excluded: chain j residue 189 ASP Chi-restraints excluded: chain j residue 201 SER Chi-restraints excluded: chain k residue 61 THR Chi-restraints excluded: chain k residue 172 GLU Chi-restraints excluded: chain k residue 189 ASP Chi-restraints excluded: chain k residue 201 SER Chi-restraints excluded: chain l residue 61 THR Chi-restraints excluded: chain l residue 132 LEU Chi-restraints excluded: chain l residue 150 SER Chi-restraints excluded: chain l residue 162 GLN Chi-restraints excluded: chain l residue 189 ASP Chi-restraints excluded: chain l residue 201 SER Chi-restraints excluded: chain m residue 61 THR Chi-restraints excluded: chain m residue 80 LEU Chi-restraints excluded: chain m residue 189 ASP Chi-restraints excluded: chain n residue 162 GLN Chi-restraints excluded: chain n residue 172 GLU Chi-restraints excluded: chain n residue 189 ASP Chi-restraints excluded: chain n residue 201 SER Chi-restraints excluded: chain n residue 210 ASP Chi-restraints excluded: chain o residue 61 THR Chi-restraints excluded: chain o residue 80 LEU Chi-restraints excluded: chain o residue 189 ASP Chi-restraints excluded: chain p residue 162 GLN Chi-restraints excluded: chain p residue 172 GLU Chi-restraints excluded: chain p residue 189 ASP Chi-restraints excluded: chain p residue 201 SER Chi-restraints excluded: chain p residue 210 ASP Chi-restraints excluded: chain q residue 61 THR Chi-restraints excluded: chain q residue 150 SER Chi-restraints excluded: chain q residue 189 ASP Chi-restraints excluded: chain q residue 201 SER Chi-restraints excluded: chain r residue 61 THR Chi-restraints excluded: chain r residue 76 GLU Chi-restraints excluded: chain r residue 172 GLU Chi-restraints excluded: chain r residue 189 ASP Chi-restraints excluded: chain r residue 201 SER Chi-restraints excluded: chain s residue 61 THR Chi-restraints excluded: chain s residue 132 LEU Chi-restraints excluded: chain s residue 150 SER Chi-restraints excluded: chain s residue 162 GLN Chi-restraints excluded: chain s residue 189 ASP Chi-restraints excluded: chain s residue 201 SER Chi-restraints excluded: chain t residue 61 THR Chi-restraints excluded: chain t residue 132 LEU Chi-restraints excluded: chain t residue 150 SER Chi-restraints excluded: chain t residue 162 GLN Chi-restraints excluded: chain t residue 189 ASP Chi-restraints excluded: chain t residue 201 SER Chi-restraints excluded: chain u residue 61 THR Chi-restraints excluded: chain u residue 80 LEU Chi-restraints excluded: chain u residue 189 ASP Chi-restraints excluded: chain v residue 162 GLN Chi-restraints excluded: chain v residue 172 GLU Chi-restraints excluded: chain v residue 189 ASP Chi-restraints excluded: chain v residue 201 SER Chi-restraints excluded: chain v residue 210 ASP Chi-restraints excluded: chain w residue 61 THR Chi-restraints excluded: chain w residue 150 SER Chi-restraints excluded: chain w residue 189 ASP Chi-restraints excluded: chain w residue 201 SER Chi-restraints excluded: chain x residue 61 THR Chi-restraints excluded: chain x residue 172 GLU Chi-restraints excluded: chain x residue 189 ASP Chi-restraints excluded: chain x residue 201 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1380 random chunks: chunk 822 optimal weight: 1.9990 chunk 531 optimal weight: 7.9990 chunk 794 optimal weight: 0.9990 chunk 400 optimal weight: 0.9990 chunk 261 optimal weight: 0.2980 chunk 257 optimal weight: 4.9990 chunk 845 optimal weight: 5.9990 chunk 906 optimal weight: 5.9990 chunk 657 optimal weight: 0.9980 chunk 123 optimal weight: 6.9990 chunk 1045 optimal weight: 8.9990 overall best weight: 1.0586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 162 GLN A 206 HIS C 206 HIS E 206 HIS G 162 GLN G 206 HIS I 206 HIS M 206 HIS M 215 GLN N 162 GLN N 206 HIS N 215 GLN S 206 HIS S 215 GLN T 162 GLN T 206 HIS U 162 GLN U 206 HIS U 215 GLN W 206 HIS Y 206 HIS Z 215 GLN 0 162 GLN 0 206 HIS 0 215 GLN 2 206 HIS 4 206 HIS 6 215 GLN 7 206 HIS 7 215 GLN d 162 GLN d 206 HIS e 162 GLN e 206 HIS g 206 HIS i 215 GLN k 206 HIS m 206 HIS q 215 GLN r 206 HIS r 215 GLN u 206 HIS w 215 GLN x 206 HIS x 215 GLN Total number of N/Q/H flips: 45 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8561 moved from start: 0.4864 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.022 109620 Z= 0.176 Angle : 0.518 6.596 148140 Z= 0.262 Chirality : 0.044 0.148 17340 Planarity : 0.004 0.030 18900 Dihedral : 4.490 25.006 14880 Min Nonbonded Distance : 2.235 Molprobity Statistics. All-atom Clashscore : 8.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.25 % Favored : 97.75 % Rotamer: Outliers : 3.04 % Allowed : 15.11 % Favored : 81.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.95 (0.07), residues: 13860 helix: 2.52 (0.07), residues: 5220 sheet: 1.70 (0.09), residues: 3300 loop : -0.23 (0.08), residues: 5340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.000 TRP m 163 HIS 0.006 0.001 HIS b 170 PHE 0.022 0.001 PHE M 204 TYR 0.017 0.001 TYR k 65 ARG 0.010 0.000 ARG Y 119 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27720 Ramachandran restraints generated. 13860 Oldfield, 0 Emsley, 13860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27720 Ramachandran restraints generated. 13860 Oldfield, 0 Emsley, 13860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1977 residues out of total 11400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 346 poor density : 1631 time to evaluate : 9.230 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 93 GLN cc_start: 0.8343 (tm-30) cc_final: 0.8015 (tm-30) REVERT: A 107 ARG cc_start: 0.8619 (mtt-85) cc_final: 0.8363 (mpp-170) REVERT: B 21 MET cc_start: 0.4818 (mmm) cc_final: 0.4284 (mmm) REVERT: D 65 TYR cc_start: 0.8897 (m-80) cc_final: 0.8618 (m-80) REVERT: D 90 GLU cc_start: 0.4909 (mm-30) cc_final: 0.4568 (tp30) REVERT: D 127 GLN cc_start: 0.8670 (tp40) cc_final: 0.8449 (tt0) REVERT: G 93 GLN cc_start: 0.8343 (tm-30) cc_final: 0.8015 (tm-30) REVERT: G 107 ARG cc_start: 0.8620 (mtt-85) cc_final: 0.8363 (mpp-170) REVERT: H 21 MET cc_start: 0.4820 (mmm) cc_final: 0.4285 (mmm) REVERT: J 65 TYR cc_start: 0.8898 (m-80) cc_final: 0.8618 (m-80) REVERT: J 90 GLU cc_start: 0.4909 (mm-30) cc_final: 0.4568 (tp30) REVERT: J 127 GLN cc_start: 0.8671 (tp40) cc_final: 0.8448 (tt0) REVERT: L 65 TYR cc_start: 0.8902 (m-80) cc_final: 0.8624 (m-80) REVERT: L 127 GLN cc_start: 0.8671 (tp40) cc_final: 0.8449 (tt0) REVERT: N 93 GLN cc_start: 0.8338 (tm-30) cc_final: 0.8010 (tm-30) REVERT: N 107 ARG cc_start: 0.8620 (mtt-85) cc_final: 0.8364 (mpp-170) REVERT: O 21 MET cc_start: 0.4810 (mmm) cc_final: 0.4272 (mmm) REVERT: P 21 MET cc_start: 0.4812 (mmm) cc_final: 0.4270 (mmm) REVERT: R 65 TYR cc_start: 0.8902 (m-80) cc_final: 0.8624 (m-80) REVERT: R 127 GLN cc_start: 0.8670 (tp40) cc_final: 0.8448 (tt0) REVERT: T 93 GLN cc_start: 0.8337 (tm-30) cc_final: 0.8010 (tm-30) REVERT: T 107 ARG cc_start: 0.8620 (mtt-85) cc_final: 0.8362 (mpp-170) REVERT: U 93 GLN cc_start: 0.8343 (tm-30) cc_final: 0.8012 (tm-30) REVERT: U 107 ARG cc_start: 0.8618 (mtt-85) cc_final: 0.8361 (mpp-170) REVERT: X 65 TYR cc_start: 0.8907 (m-80) cc_final: 0.8629 (m-80) REVERT: X 90 GLU cc_start: 0.4803 (mm-30) cc_final: 0.4476 (tp30) REVERT: 0 93 GLN cc_start: 0.8337 (tm-30) cc_final: 0.8010 (tm-30) REVERT: 0 107 ARG cc_start: 0.8619 (mtt-85) cc_final: 0.8362 (mpp-170) REVERT: 3 65 TYR cc_start: 0.8902 (m-80) cc_final: 0.8624 (m-80) REVERT: 3 127 GLN cc_start: 0.8670 (tp40) cc_final: 0.8446 (tt0) REVERT: 5 65 TYR cc_start: 0.8898 (m-80) cc_final: 0.8617 (m-80) REVERT: 5 90 GLU cc_start: 0.4908 (mm-30) cc_final: 0.4567 (tp30) REVERT: 5 127 GLN cc_start: 0.8670 (tp40) cc_final: 0.8447 (tt0) REVERT: 7 93 GLN cc_start: 0.8321 (tm-30) cc_final: 0.7999 (tm-30) REVERT: 7 107 ARG cc_start: 0.8618 (mtt-85) cc_final: 0.8366 (mpp-170) REVERT: 8 21 MET cc_start: 0.4821 (mmm) cc_final: 0.4286 (mmm) REVERT: 9 21 MET cc_start: 0.4769 (mmm) cc_final: 0.4238 (mmm) REVERT: b 65 TYR cc_start: 0.8920 (m-80) cc_final: 0.8646 (m-80) REVERT: d 93 GLN cc_start: 0.8341 (tm-30) cc_final: 0.8009 (tm-30) REVERT: d 107 ARG cc_start: 0.8621 (mtt-85) cc_final: 0.8362 (mpp-170) REVERT: e 93 GLN cc_start: 0.8340 (tm-30) cc_final: 0.8010 (tm-30) REVERT: e 107 ARG cc_start: 0.8620 (mtt-85) cc_final: 0.8363 (mpp-170) REVERT: h 65 TYR cc_start: 0.8920 (m-80) cc_final: 0.8647 (m-80) REVERT: k 93 GLN cc_start: 0.8293 (tm-30) cc_final: 0.8026 (tm-30) REVERT: k 107 ARG cc_start: 0.8617 (mtt-85) cc_final: 0.8363 (mpp-170) REVERT: n 65 TYR cc_start: 0.8907 (m-80) cc_final: 0.8628 (m-80) REVERT: n 90 GLU cc_start: 0.4805 (mm-30) cc_final: 0.4477 (tp30) REVERT: p 65 TYR cc_start: 0.8921 (m-80) cc_final: 0.8647 (m-80) REVERT: r 93 GLN cc_start: 0.8290 (tm-30) cc_final: 0.8023 (tm-30) REVERT: r 107 ARG cc_start: 0.8617 (mtt-85) cc_final: 0.8365 (mpp-170) REVERT: s 21 MET cc_start: 0.4767 (mmm) cc_final: 0.4238 (mmm) REVERT: v 65 TYR cc_start: 0.8907 (m-80) cc_final: 0.8627 (m-80) REVERT: v 90 GLU cc_start: 0.4804 (mm-30) cc_final: 0.4476 (tp30) REVERT: x 93 GLN cc_start: 0.8294 (tm-30) cc_final: 0.8026 (tm-30) REVERT: x 107 ARG cc_start: 0.8617 (mtt-85) cc_final: 0.8364 (mpp-170) outliers start: 346 outliers final: 295 residues processed: 1865 average time/residue: 0.8821 time to fit residues: 2851.9822 Evaluate side-chains 1860 residues out of total 11400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 295 poor density : 1565 time to evaluate : 9.663 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 61 THR Chi-restraints excluded: chain A residue 162 GLN Chi-restraints excluded: chain A residue 172 GLU Chi-restraints excluded: chain A residue 189 ASP Chi-restraints excluded: chain A residue 201 SER Chi-restraints excluded: chain B residue 61 THR Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 150 SER Chi-restraints excluded: chain B residue 162 GLN Chi-restraints excluded: chain B residue 189 ASP Chi-restraints excluded: chain B residue 201 SER Chi-restraints excluded: chain C residue 61 THR Chi-restraints excluded: chain C residue 80 LEU Chi-restraints excluded: chain C residue 87 GLU Chi-restraints excluded: chain C residue 150 SER Chi-restraints excluded: chain C residue 189 ASP Chi-restraints excluded: chain D residue 162 GLN Chi-restraints excluded: chain D residue 172 GLU Chi-restraints excluded: chain D residue 189 ASP Chi-restraints excluded: chain D residue 201 SER Chi-restraints excluded: chain D residue 210 ASP Chi-restraints excluded: chain E residue 61 THR Chi-restraints excluded: chain E residue 150 SER Chi-restraints excluded: chain E residue 189 ASP Chi-restraints excluded: chain E residue 201 SER Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 150 SER Chi-restraints excluded: chain F residue 189 ASP Chi-restraints excluded: chain F residue 201 SER Chi-restraints excluded: chain F residue 208 MET Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 162 GLN Chi-restraints excluded: chain G residue 172 GLU Chi-restraints excluded: chain G residue 189 ASP Chi-restraints excluded: chain G residue 201 SER Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 132 LEU Chi-restraints excluded: chain H residue 150 SER Chi-restraints excluded: chain H residue 162 GLN Chi-restraints excluded: chain H residue 189 ASP Chi-restraints excluded: chain H residue 201 SER Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 80 LEU Chi-restraints excluded: chain I residue 87 GLU Chi-restraints excluded: chain I residue 150 SER Chi-restraints excluded: chain I residue 189 ASP Chi-restraints excluded: chain J residue 162 GLN Chi-restraints excluded: chain J residue 172 GLU Chi-restraints excluded: chain J residue 189 ASP Chi-restraints excluded: chain J residue 201 SER Chi-restraints excluded: chain J residue 210 ASP Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 80 LEU Chi-restraints excluded: chain K residue 87 GLU Chi-restraints excluded: chain K residue 150 SER Chi-restraints excluded: chain K residue 189 ASP Chi-restraints excluded: chain L residue 162 GLN Chi-restraints excluded: chain L residue 172 GLU Chi-restraints excluded: chain L residue 189 ASP Chi-restraints excluded: chain L residue 201 SER Chi-restraints excluded: chain L residue 210 ASP Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 150 SER Chi-restraints excluded: chain M residue 189 ASP Chi-restraints excluded: chain M residue 201 SER Chi-restraints excluded: chain M residue 215 GLN Chi-restraints excluded: chain N residue 61 THR Chi-restraints excluded: chain N residue 162 GLN Chi-restraints excluded: chain N residue 172 GLU Chi-restraints excluded: chain N residue 189 ASP Chi-restraints excluded: chain N residue 201 SER Chi-restraints excluded: chain O residue 61 THR Chi-restraints excluded: chain O residue 132 LEU Chi-restraints excluded: chain O residue 150 SER Chi-restraints excluded: chain O residue 189 ASP Chi-restraints excluded: chain O residue 201 SER Chi-restraints excluded: chain P residue 61 THR Chi-restraints excluded: chain P residue 132 LEU Chi-restraints excluded: chain P residue 150 SER Chi-restraints excluded: chain P residue 189 ASP Chi-restraints excluded: chain P residue 201 SER Chi-restraints excluded: chain Q residue 61 THR Chi-restraints excluded: chain Q residue 80 LEU Chi-restraints excluded: chain Q residue 87 GLU Chi-restraints excluded: chain Q residue 150 SER Chi-restraints excluded: chain Q residue 189 ASP Chi-restraints excluded: chain R residue 162 GLN Chi-restraints excluded: chain R residue 172 GLU Chi-restraints excluded: chain R residue 189 ASP Chi-restraints excluded: chain R residue 201 SER Chi-restraints excluded: chain R residue 210 ASP Chi-restraints excluded: chain S residue 61 THR Chi-restraints excluded: chain S residue 150 SER Chi-restraints excluded: chain S residue 189 ASP Chi-restraints excluded: chain S residue 201 SER Chi-restraints excluded: chain S residue 215 GLN Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 162 GLN Chi-restraints excluded: chain T residue 172 GLU Chi-restraints excluded: chain T residue 189 ASP Chi-restraints excluded: chain T residue 201 SER Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 162 GLN Chi-restraints excluded: chain U residue 172 GLU Chi-restraints excluded: chain U residue 189 ASP Chi-restraints excluded: chain U residue 201 SER Chi-restraints excluded: chain V residue 61 THR Chi-restraints excluded: chain V residue 132 LEU Chi-restraints excluded: chain V residue 150 SER Chi-restraints excluded: chain V residue 162 GLN Chi-restraints excluded: chain V residue 189 ASP Chi-restraints excluded: chain V residue 201 SER Chi-restraints excluded: chain W residue 61 THR Chi-restraints excluded: chain W residue 80 LEU Chi-restraints excluded: chain W residue 87 GLU Chi-restraints excluded: chain W residue 150 SER Chi-restraints excluded: chain W residue 189 ASP Chi-restraints excluded: chain X residue 162 GLN Chi-restraints excluded: chain X residue 172 GLU Chi-restraints excluded: chain X residue 189 ASP Chi-restraints excluded: chain X residue 201 SER Chi-restraints excluded: chain X residue 210 ASP Chi-restraints excluded: chain Y residue 61 THR Chi-restraints excluded: chain Y residue 150 SER Chi-restraints excluded: chain Y residue 189 ASP Chi-restraints excluded: chain Y residue 201 SER Chi-restraints excluded: chain Z residue 61 THR Chi-restraints excluded: chain Z residue 150 SER Chi-restraints excluded: chain Z residue 189 ASP Chi-restraints excluded: chain Z residue 201 SER Chi-restraints excluded: chain Z residue 215 GLN Chi-restraints excluded: chain 0 residue 61 THR Chi-restraints excluded: chain 0 residue 162 GLN Chi-restraints excluded: chain 0 residue 172 GLU Chi-restraints excluded: chain 0 residue 189 ASP Chi-restraints excluded: chain 0 residue 201 SER Chi-restraints excluded: chain 1 residue 61 THR Chi-restraints excluded: chain 1 residue 132 LEU Chi-restraints excluded: chain 1 residue 150 SER Chi-restraints excluded: chain 1 residue 189 ASP Chi-restraints excluded: chain 1 residue 201 SER Chi-restraints excluded: chain 2 residue 61 THR Chi-restraints excluded: chain 2 residue 80 LEU Chi-restraints excluded: chain 2 residue 87 GLU Chi-restraints excluded: chain 2 residue 150 SER Chi-restraints excluded: chain 2 residue 189 ASP Chi-restraints excluded: chain 3 residue 162 GLN Chi-restraints excluded: chain 3 residue 172 GLU Chi-restraints excluded: chain 3 residue 189 ASP Chi-restraints excluded: chain 3 residue 201 SER Chi-restraints excluded: chain 3 residue 210 ASP Chi-restraints excluded: chain 4 residue 61 THR Chi-restraints excluded: chain 4 residue 80 LEU Chi-restraints excluded: chain 4 residue 87 GLU Chi-restraints excluded: chain 4 residue 150 SER Chi-restraints excluded: chain 4 residue 189 ASP Chi-restraints excluded: chain 5 residue 162 GLN Chi-restraints excluded: chain 5 residue 172 GLU Chi-restraints excluded: chain 5 residue 189 ASP Chi-restraints excluded: chain 5 residue 201 SER Chi-restraints excluded: chain 5 residue 210 ASP Chi-restraints excluded: chain 6 residue 61 THR Chi-restraints excluded: chain 6 residue 150 SER Chi-restraints excluded: chain 6 residue 189 ASP Chi-restraints excluded: chain 6 residue 201 SER Chi-restraints excluded: chain 6 residue 215 GLN Chi-restraints excluded: chain 7 residue 61 THR Chi-restraints excluded: chain 7 residue 172 GLU Chi-restraints excluded: chain 7 residue 189 ASP Chi-restraints excluded: chain 7 residue 201 SER Chi-restraints excluded: chain 8 residue 61 THR Chi-restraints excluded: chain 8 residue 132 LEU Chi-restraints excluded: chain 8 residue 150 SER Chi-restraints excluded: chain 8 residue 189 ASP Chi-restraints excluded: chain 8 residue 201 SER Chi-restraints excluded: chain 9 residue 61 THR Chi-restraints excluded: chain 9 residue 132 LEU Chi-restraints excluded: chain 9 residue 150 SER Chi-restraints excluded: chain 9 residue 189 ASP Chi-restraints excluded: chain 9 residue 201 SER Chi-restraints excluded: chain a residue 61 THR Chi-restraints excluded: chain a residue 80 LEU Chi-restraints excluded: chain a residue 87 GLU Chi-restraints excluded: chain a residue 150 SER Chi-restraints excluded: chain a residue 189 ASP Chi-restraints excluded: chain b residue 162 GLN Chi-restraints excluded: chain b residue 172 GLU Chi-restraints excluded: chain b residue 189 ASP Chi-restraints excluded: chain b residue 201 SER Chi-restraints excluded: chain b residue 210 ASP Chi-restraints excluded: chain c residue 61 THR Chi-restraints excluded: chain c residue 150 SER Chi-restraints excluded: chain c residue 189 ASP Chi-restraints excluded: chain c residue 201 SER Chi-restraints excluded: chain d residue 61 THR Chi-restraints excluded: chain d residue 162 GLN Chi-restraints excluded: chain d residue 172 GLU Chi-restraints excluded: chain d residue 189 ASP Chi-restraints excluded: chain d residue 201 SER Chi-restraints excluded: chain e residue 61 THR Chi-restraints excluded: chain e residue 162 GLN Chi-restraints excluded: chain e residue 172 GLU Chi-restraints excluded: chain e residue 189 ASP Chi-restraints excluded: chain e residue 201 SER Chi-restraints excluded: chain f residue 61 THR Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain f residue 150 SER Chi-restraints excluded: chain f residue 189 ASP Chi-restraints excluded: chain f residue 201 SER Chi-restraints excluded: chain g residue 61 THR Chi-restraints excluded: chain g residue 80 LEU Chi-restraints excluded: chain g residue 87 GLU Chi-restraints excluded: chain g residue 150 SER Chi-restraints excluded: chain g residue 189 ASP Chi-restraints excluded: chain h residue 162 GLN Chi-restraints excluded: chain h residue 172 GLU Chi-restraints excluded: chain h residue 189 ASP Chi-restraints excluded: chain h residue 201 SER Chi-restraints excluded: chain h residue 210 ASP Chi-restraints excluded: chain i residue 61 THR Chi-restraints excluded: chain i residue 150 SER Chi-restraints excluded: chain i residue 189 ASP Chi-restraints excluded: chain i residue 201 SER Chi-restraints excluded: chain i residue 215 GLN Chi-restraints excluded: chain j residue 61 THR Chi-restraints excluded: chain j residue 150 SER Chi-restraints excluded: chain j residue 189 ASP Chi-restraints excluded: chain j residue 201 SER Chi-restraints excluded: chain k residue 61 THR Chi-restraints excluded: chain k residue 172 GLU Chi-restraints excluded: chain k residue 189 ASP Chi-restraints excluded: chain k residue 201 SER Chi-restraints excluded: chain l residue 61 THR Chi-restraints excluded: chain l residue 132 LEU Chi-restraints excluded: chain l residue 150 SER Chi-restraints excluded: chain l residue 189 ASP Chi-restraints excluded: chain l residue 201 SER Chi-restraints excluded: chain m residue 61 THR Chi-restraints excluded: chain m residue 80 LEU Chi-restraints excluded: chain m residue 87 GLU Chi-restraints excluded: chain m residue 150 SER Chi-restraints excluded: chain m residue 189 ASP Chi-restraints excluded: chain n residue 162 GLN Chi-restraints excluded: chain n residue 172 GLU Chi-restraints excluded: chain n residue 189 ASP Chi-restraints excluded: chain n residue 201 SER Chi-restraints excluded: chain n residue 210 ASP Chi-restraints excluded: chain o residue 61 THR Chi-restraints excluded: chain o residue 80 LEU Chi-restraints excluded: chain o residue 87 GLU Chi-restraints excluded: chain o residue 150 SER Chi-restraints excluded: chain o residue 189 ASP Chi-restraints excluded: chain p residue 162 GLN Chi-restraints excluded: chain p residue 172 GLU Chi-restraints excluded: chain p residue 189 ASP Chi-restraints excluded: chain p residue 201 SER Chi-restraints excluded: chain p residue 210 ASP Chi-restraints excluded: chain q residue 61 THR Chi-restraints excluded: chain q residue 150 SER Chi-restraints excluded: chain q residue 189 ASP Chi-restraints excluded: chain q residue 201 SER Chi-restraints excluded: chain q residue 215 GLN Chi-restraints excluded: chain r residue 61 THR Chi-restraints excluded: chain r residue 172 GLU Chi-restraints excluded: chain r residue 189 ASP Chi-restraints excluded: chain r residue 201 SER Chi-restraints excluded: chain s residue 61 THR Chi-restraints excluded: chain s residue 132 LEU Chi-restraints excluded: chain s residue 150 SER Chi-restraints excluded: chain s residue 189 ASP Chi-restraints excluded: chain s residue 201 SER Chi-restraints excluded: chain t residue 61 THR Chi-restraints excluded: chain t residue 132 LEU Chi-restraints excluded: chain t residue 150 SER Chi-restraints excluded: chain t residue 189 ASP Chi-restraints excluded: chain t residue 201 SER Chi-restraints excluded: chain u residue 61 THR Chi-restraints excluded: chain u residue 80 LEU Chi-restraints excluded: chain u residue 87 GLU Chi-restraints excluded: chain u residue 150 SER Chi-restraints excluded: chain u residue 189 ASP Chi-restraints excluded: chain v residue 162 GLN Chi-restraints excluded: chain v residue 172 GLU Chi-restraints excluded: chain v residue 189 ASP Chi-restraints excluded: chain v residue 201 SER Chi-restraints excluded: chain v residue 210 ASP Chi-restraints excluded: chain w residue 61 THR Chi-restraints excluded: chain w residue 150 SER Chi-restraints excluded: chain w residue 189 ASP Chi-restraints excluded: chain w residue 201 SER Chi-restraints excluded: chain w residue 215 GLN Chi-restraints excluded: chain x residue 61 THR Chi-restraints excluded: chain x residue 172 GLU Chi-restraints excluded: chain x residue 189 ASP Chi-restraints excluded: chain x residue 201 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1380 random chunks: chunk 1209 optimal weight: 4.9990 chunk 1274 optimal weight: 3.9990 chunk 1162 optimal weight: 0.6980 chunk 1239 optimal weight: 3.9990 chunk 1273 optimal weight: 3.9990 chunk 746 optimal weight: 6.9990 chunk 539 optimal weight: 9.9990 chunk 973 optimal weight: 0.8980 chunk 380 optimal weight: 0.9990 chunk 1120 optimal weight: 0.2980 chunk 1172 optimal weight: 0.9990 overall best weight: 0.7784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 206 HIS C 206 HIS E 206 HIS G 206 HIS I 206 HIS K 206 HIS M 206 HIS N 206 HIS Q 206 HIS S 206 HIS T 206 HIS U 206 HIS W 206 HIS Y 206 HIS 0 206 HIS 2 206 HIS 4 206 HIS 7 206 HIS a 206 HIS d 206 HIS e 206 HIS g 206 HIS k 206 HIS m 206 HIS o 206 HIS r 206 HIS u 206 HIS x 206 HIS Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8549 moved from start: 0.4945 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 109620 Z= 0.156 Angle : 0.519 7.146 148140 Z= 0.263 Chirality : 0.044 0.149 17340 Planarity : 0.003 0.030 18900 Dihedral : 4.464 24.376 14880 Min Nonbonded Distance : 2.244 Molprobity Statistics. All-atom Clashscore : 8.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.25 % Favored : 97.75 % Rotamer: Outliers : 2.96 % Allowed : 15.32 % Favored : 81.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.98 (0.07), residues: 13860 helix: 2.56 (0.07), residues: 5220 sheet: 1.70 (0.09), residues: 3300 loop : -0.22 (0.08), residues: 5340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP G 163 HIS 0.006 0.001 HIS 3 170 PHE 0.023 0.001 PHE c 204 TYR 0.015 0.001 TYR r 65 ARG 0.009 0.000 ARG 7 119 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27720 Ramachandran restraints generated. 13860 Oldfield, 0 Emsley, 13860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27720 Ramachandran restraints generated. 13860 Oldfield, 0 Emsley, 13860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1940 residues out of total 11400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 338 poor density : 1602 time to evaluate : 9.511 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 93 GLN cc_start: 0.8340 (tm-30) cc_final: 0.8051 (tm-30) REVERT: B 21 MET cc_start: 0.4766 (mmm) cc_final: 0.4219 (mmm) REVERT: C 87 GLU cc_start: 0.7146 (OUTLIER) cc_final: 0.6499 (pt0) REVERT: D 65 TYR cc_start: 0.8887 (m-80) cc_final: 0.8611 (m-80) REVERT: G 93 GLN cc_start: 0.8340 (tm-30) cc_final: 0.8052 (tm-30) REVERT: H 21 MET cc_start: 0.4769 (mmm) cc_final: 0.4220 (mmm) REVERT: I 87 GLU cc_start: 0.7148 (OUTLIER) cc_final: 0.6505 (pt0) REVERT: J 65 TYR cc_start: 0.8886 (m-80) cc_final: 0.8609 (m-80) REVERT: K 87 GLU cc_start: 0.7148 (OUTLIER) cc_final: 0.6499 (pt0) REVERT: L 65 TYR cc_start: 0.8892 (m-80) cc_final: 0.8615 (m-80) REVERT: M 10 MET cc_start: 0.4697 (mmm) cc_final: 0.4495 (mmm) REVERT: N 93 GLN cc_start: 0.8336 (tm-30) cc_final: 0.8047 (tm-30) REVERT: O 21 MET cc_start: 0.4757 (mmm) cc_final: 0.4208 (mmm) REVERT: P 21 MET cc_start: 0.4758 (mmm) cc_final: 0.4207 (mmm) REVERT: Q 87 GLU cc_start: 0.7145 (OUTLIER) cc_final: 0.6497 (pt0) REVERT: R 65 TYR cc_start: 0.8892 (m-80) cc_final: 0.8616 (m-80) REVERT: S 10 MET cc_start: 0.4697 (mmm) cc_final: 0.4495 (mmm) REVERT: T 93 GLN cc_start: 0.8336 (tm-30) cc_final: 0.8047 (tm-30) REVERT: U 93 GLN cc_start: 0.8341 (tm-30) cc_final: 0.8048 (tm-30) REVERT: W 87 GLU cc_start: 0.7126 (OUTLIER) cc_final: 0.6480 (pt0) REVERT: X 65 TYR cc_start: 0.8895 (m-80) cc_final: 0.8619 (m-80) REVERT: Z 10 MET cc_start: 0.4698 (mmm) cc_final: 0.4495 (mmm) REVERT: 0 93 GLN cc_start: 0.8336 (tm-30) cc_final: 0.8048 (tm-30) REVERT: 2 87 GLU cc_start: 0.7143 (OUTLIER) cc_final: 0.6499 (pt0) REVERT: 3 65 TYR cc_start: 0.8894 (m-80) cc_final: 0.8616 (m-80) REVERT: 4 87 GLU cc_start: 0.7147 (OUTLIER) cc_final: 0.6500 (pt0) REVERT: 5 65 TYR cc_start: 0.8888 (m-80) cc_final: 0.8610 (m-80) REVERT: 6 10 MET cc_start: 0.4749 (mmm) cc_final: 0.4500 (mmm) REVERT: 7 93 GLN cc_start: 0.8339 (tm-30) cc_final: 0.8052 (tm-30) REVERT: 8 21 MET cc_start: 0.4769 (mmm) cc_final: 0.4221 (mmm) REVERT: 9 21 MET cc_start: 0.4764 (mmm) cc_final: 0.4214 (mmm) REVERT: a 87 GLU cc_start: 0.7137 (OUTLIER) cc_final: 0.6495 (pt0) REVERT: b 65 TYR cc_start: 0.8890 (m-80) cc_final: 0.8609 (m-80) REVERT: c 10 MET cc_start: 0.4736 (mmm) cc_final: 0.4536 (mmm) REVERT: d 93 GLN cc_start: 0.8337 (tm-30) cc_final: 0.8047 (tm-30) REVERT: e 93 GLN cc_start: 0.8338 (tm-30) cc_final: 0.8046 (tm-30) REVERT: g 87 GLU cc_start: 0.7133 (OUTLIER) cc_final: 0.6483 (pt0) REVERT: h 65 TYR cc_start: 0.8891 (m-80) cc_final: 0.8609 (m-80) REVERT: k 93 GLN cc_start: 0.8327 (tm-30) cc_final: 0.8018 (tm-30) REVERT: m 87 GLU cc_start: 0.7125 (OUTLIER) cc_final: 0.6482 (pt0) REVERT: n 65 TYR cc_start: 0.8896 (m-80) cc_final: 0.8620 (m-80) REVERT: o 87 GLU cc_start: 0.7138 (OUTLIER) cc_final: 0.6494 (pt0) REVERT: p 65 TYR cc_start: 0.8891 (m-80) cc_final: 0.8609 (m-80) REVERT: r 93 GLN cc_start: 0.8326 (tm-30) cc_final: 0.8021 (tm-30) REVERT: s 21 MET cc_start: 0.4764 (mmm) cc_final: 0.4214 (mmm) REVERT: u 87 GLU cc_start: 0.7124 (OUTLIER) cc_final: 0.6479 (pt0) REVERT: v 65 TYR cc_start: 0.8900 (m-80) cc_final: 0.8622 (m-80) REVERT: x 93 GLN cc_start: 0.8328 (tm-30) cc_final: 0.8018 (tm-30) outliers start: 338 outliers final: 274 residues processed: 1824 average time/residue: 0.8770 time to fit residues: 2774.9870 Evaluate side-chains 1783 residues out of total 11400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 286 poor density : 1497 time to evaluate : 9.457 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 61 THR Chi-restraints excluded: chain A residue 150 SER Chi-restraints excluded: chain A residue 172 GLU Chi-restraints excluded: chain A residue 189 ASP Chi-restraints excluded: chain A residue 201 SER Chi-restraints excluded: chain B residue 61 THR Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 150 SER Chi-restraints excluded: chain B residue 162 GLN Chi-restraints excluded: chain B residue 189 ASP Chi-restraints excluded: chain B residue 201 SER Chi-restraints excluded: chain C residue 61 THR Chi-restraints excluded: chain C residue 80 LEU Chi-restraints excluded: chain C residue 87 GLU Chi-restraints excluded: chain C residue 150 SER Chi-restraints excluded: chain C residue 189 ASP Chi-restraints excluded: chain D residue 172 GLU Chi-restraints excluded: chain D residue 189 ASP Chi-restraints excluded: chain D residue 210 ASP Chi-restraints excluded: chain E residue 61 THR Chi-restraints excluded: chain E residue 150 SER Chi-restraints excluded: chain E residue 189 ASP Chi-restraints excluded: chain E residue 201 SER Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 150 SER Chi-restraints excluded: chain F residue 189 ASP Chi-restraints excluded: chain F residue 201 SER Chi-restraints excluded: chain F residue 208 MET Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 150 SER Chi-restraints excluded: chain G residue 172 GLU Chi-restraints excluded: chain G residue 189 ASP Chi-restraints excluded: chain G residue 201 SER Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 132 LEU Chi-restraints excluded: chain H residue 150 SER Chi-restraints excluded: chain H residue 162 GLN Chi-restraints excluded: chain H residue 189 ASP Chi-restraints excluded: chain H residue 201 SER Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 80 LEU Chi-restraints excluded: chain I residue 87 GLU Chi-restraints excluded: chain I residue 150 SER Chi-restraints excluded: chain I residue 189 ASP Chi-restraints excluded: chain J residue 172 GLU Chi-restraints excluded: chain J residue 189 ASP Chi-restraints excluded: chain J residue 210 ASP Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 80 LEU Chi-restraints excluded: chain K residue 87 GLU Chi-restraints excluded: chain K residue 150 SER Chi-restraints excluded: chain K residue 189 ASP Chi-restraints excluded: chain L residue 87 GLU Chi-restraints excluded: chain L residue 172 GLU Chi-restraints excluded: chain L residue 189 ASP Chi-restraints excluded: chain L residue 210 ASP Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 150 SER Chi-restraints excluded: chain M residue 189 ASP Chi-restraints excluded: chain M residue 201 SER Chi-restraints excluded: chain N residue 61 THR Chi-restraints excluded: chain N residue 150 SER Chi-restraints excluded: chain N residue 172 GLU Chi-restraints excluded: chain N residue 189 ASP Chi-restraints excluded: chain N residue 201 SER Chi-restraints excluded: chain O residue 61 THR Chi-restraints excluded: chain O residue 132 LEU Chi-restraints excluded: chain O residue 150 SER Chi-restraints excluded: chain O residue 162 GLN Chi-restraints excluded: chain O residue 189 ASP Chi-restraints excluded: chain O residue 201 SER Chi-restraints excluded: chain P residue 61 THR Chi-restraints excluded: chain P residue 132 LEU Chi-restraints excluded: chain P residue 150 SER Chi-restraints excluded: chain P residue 162 GLN Chi-restraints excluded: chain P residue 189 ASP Chi-restraints excluded: chain P residue 201 SER Chi-restraints excluded: chain Q residue 61 THR Chi-restraints excluded: chain Q residue 80 LEU Chi-restraints excluded: chain Q residue 87 GLU Chi-restraints excluded: chain Q residue 150 SER Chi-restraints excluded: chain Q residue 189 ASP Chi-restraints excluded: chain R residue 87 GLU Chi-restraints excluded: chain R residue 172 GLU Chi-restraints excluded: chain R residue 189 ASP Chi-restraints excluded: chain R residue 210 ASP Chi-restraints excluded: chain S residue 61 THR Chi-restraints excluded: chain S residue 150 SER Chi-restraints excluded: chain S residue 189 ASP Chi-restraints excluded: chain S residue 201 SER Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 150 SER Chi-restraints excluded: chain T residue 172 GLU Chi-restraints excluded: chain T residue 189 ASP Chi-restraints excluded: chain T residue 201 SER Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 150 SER Chi-restraints excluded: chain U residue 172 GLU Chi-restraints excluded: chain U residue 189 ASP Chi-restraints excluded: chain U residue 201 SER Chi-restraints excluded: chain V residue 61 THR Chi-restraints excluded: chain V residue 132 LEU Chi-restraints excluded: chain V residue 150 SER Chi-restraints excluded: chain V residue 162 GLN Chi-restraints excluded: chain V residue 189 ASP Chi-restraints excluded: chain V residue 201 SER Chi-restraints excluded: chain W residue 61 THR Chi-restraints excluded: chain W residue 80 LEU Chi-restraints excluded: chain W residue 87 GLU Chi-restraints excluded: chain W residue 150 SER Chi-restraints excluded: chain W residue 189 ASP Chi-restraints excluded: chain X residue 172 GLU Chi-restraints excluded: chain X residue 189 ASP Chi-restraints excluded: chain X residue 210 ASP Chi-restraints excluded: chain Y residue 61 THR Chi-restraints excluded: chain Y residue 150 SER Chi-restraints excluded: chain Y residue 189 ASP Chi-restraints excluded: chain Y residue 201 SER Chi-restraints excluded: chain Z residue 61 THR Chi-restraints excluded: chain Z residue 150 SER Chi-restraints excluded: chain Z residue 189 ASP Chi-restraints excluded: chain Z residue 201 SER Chi-restraints excluded: chain 0 residue 61 THR Chi-restraints excluded: chain 0 residue 150 SER Chi-restraints excluded: chain 0 residue 172 GLU Chi-restraints excluded: chain 0 residue 189 ASP Chi-restraints excluded: chain 0 residue 201 SER Chi-restraints excluded: chain 1 residue 61 THR Chi-restraints excluded: chain 1 residue 132 LEU Chi-restraints excluded: chain 1 residue 150 SER Chi-restraints excluded: chain 1 residue 162 GLN Chi-restraints excluded: chain 1 residue 189 ASP Chi-restraints excluded: chain 1 residue 201 SER Chi-restraints excluded: chain 2 residue 61 THR Chi-restraints excluded: chain 2 residue 80 LEU Chi-restraints excluded: chain 2 residue 87 GLU Chi-restraints excluded: chain 2 residue 150 SER Chi-restraints excluded: chain 2 residue 189 ASP Chi-restraints excluded: chain 3 residue 87 GLU Chi-restraints excluded: chain 3 residue 172 GLU Chi-restraints excluded: chain 3 residue 189 ASP Chi-restraints excluded: chain 3 residue 210 ASP Chi-restraints excluded: chain 4 residue 61 THR Chi-restraints excluded: chain 4 residue 80 LEU Chi-restraints excluded: chain 4 residue 87 GLU Chi-restraints excluded: chain 4 residue 150 SER Chi-restraints excluded: chain 4 residue 189 ASP Chi-restraints excluded: chain 5 residue 172 GLU Chi-restraints excluded: chain 5 residue 189 ASP Chi-restraints excluded: chain 5 residue 210 ASP Chi-restraints excluded: chain 6 residue 61 THR Chi-restraints excluded: chain 6 residue 150 SER Chi-restraints excluded: chain 6 residue 189 ASP Chi-restraints excluded: chain 6 residue 201 SER Chi-restraints excluded: chain 7 residue 61 THR Chi-restraints excluded: chain 7 residue 162 GLN Chi-restraints excluded: chain 7 residue 172 GLU Chi-restraints excluded: chain 7 residue 189 ASP Chi-restraints excluded: chain 7 residue 201 SER Chi-restraints excluded: chain 8 residue 61 THR Chi-restraints excluded: chain 8 residue 132 LEU Chi-restraints excluded: chain 8 residue 150 SER Chi-restraints excluded: chain 8 residue 162 GLN Chi-restraints excluded: chain 8 residue 189 ASP Chi-restraints excluded: chain 8 residue 201 SER Chi-restraints excluded: chain 9 residue 61 THR Chi-restraints excluded: chain 9 residue 132 LEU Chi-restraints excluded: chain 9 residue 150 SER Chi-restraints excluded: chain 9 residue 162 GLN Chi-restraints excluded: chain 9 residue 189 ASP Chi-restraints excluded: chain 9 residue 201 SER Chi-restraints excluded: chain a residue 61 THR Chi-restraints excluded: chain a residue 80 LEU Chi-restraints excluded: chain a residue 87 GLU Chi-restraints excluded: chain a residue 150 SER Chi-restraints excluded: chain a residue 189 ASP Chi-restraints excluded: chain b residue 87 GLU Chi-restraints excluded: chain b residue 172 GLU Chi-restraints excluded: chain b residue 189 ASP Chi-restraints excluded: chain b residue 210 ASP Chi-restraints excluded: chain c residue 61 THR Chi-restraints excluded: chain c residue 150 SER Chi-restraints excluded: chain c residue 189 ASP Chi-restraints excluded: chain c residue 201 SER Chi-restraints excluded: chain d residue 61 THR Chi-restraints excluded: chain d residue 150 SER Chi-restraints excluded: chain d residue 172 GLU Chi-restraints excluded: chain d residue 189 ASP Chi-restraints excluded: chain d residue 201 SER Chi-restraints excluded: chain e residue 61 THR Chi-restraints excluded: chain e residue 150 SER Chi-restraints excluded: chain e residue 172 GLU Chi-restraints excluded: chain e residue 189 ASP Chi-restraints excluded: chain e residue 201 SER Chi-restraints excluded: chain f residue 61 THR Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain f residue 150 SER Chi-restraints excluded: chain f residue 162 GLN Chi-restraints excluded: chain f residue 189 ASP Chi-restraints excluded: chain f residue 201 SER Chi-restraints excluded: chain g residue 61 THR Chi-restraints excluded: chain g residue 80 LEU Chi-restraints excluded: chain g residue 87 GLU Chi-restraints excluded: chain g residue 150 SER Chi-restraints excluded: chain g residue 189 ASP Chi-restraints excluded: chain h residue 87 GLU Chi-restraints excluded: chain h residue 172 GLU Chi-restraints excluded: chain h residue 189 ASP Chi-restraints excluded: chain h residue 210 ASP Chi-restraints excluded: chain i residue 61 THR Chi-restraints excluded: chain i residue 150 SER Chi-restraints excluded: chain i residue 189 ASP Chi-restraints excluded: chain i residue 201 SER Chi-restraints excluded: chain j residue 61 THR Chi-restraints excluded: chain j residue 150 SER Chi-restraints excluded: chain j residue 189 ASP Chi-restraints excluded: chain j residue 201 SER Chi-restraints excluded: chain k residue 61 THR Chi-restraints excluded: chain k residue 150 SER Chi-restraints excluded: chain k residue 162 GLN Chi-restraints excluded: chain k residue 172 GLU Chi-restraints excluded: chain k residue 189 ASP Chi-restraints excluded: chain k residue 201 SER Chi-restraints excluded: chain l residue 61 THR Chi-restraints excluded: chain l residue 132 LEU Chi-restraints excluded: chain l residue 150 SER Chi-restraints excluded: chain l residue 162 GLN Chi-restraints excluded: chain l residue 189 ASP Chi-restraints excluded: chain l residue 201 SER Chi-restraints excluded: chain m residue 61 THR Chi-restraints excluded: chain m residue 80 LEU Chi-restraints excluded: chain m residue 87 GLU Chi-restraints excluded: chain m residue 150 SER Chi-restraints excluded: chain m residue 189 ASP Chi-restraints excluded: chain n residue 172 GLU Chi-restraints excluded: chain n residue 189 ASP Chi-restraints excluded: chain n residue 210 ASP Chi-restraints excluded: chain o residue 61 THR Chi-restraints excluded: chain o residue 80 LEU Chi-restraints excluded: chain o residue 87 GLU Chi-restraints excluded: chain o residue 150 SER Chi-restraints excluded: chain o residue 189 ASP Chi-restraints excluded: chain p residue 87 GLU Chi-restraints excluded: chain p residue 172 GLU Chi-restraints excluded: chain p residue 189 ASP Chi-restraints excluded: chain p residue 210 ASP Chi-restraints excluded: chain q residue 61 THR Chi-restraints excluded: chain q residue 150 SER Chi-restraints excluded: chain q residue 189 ASP Chi-restraints excluded: chain q residue 201 SER Chi-restraints excluded: chain r residue 61 THR Chi-restraints excluded: chain r residue 150 SER Chi-restraints excluded: chain r residue 162 GLN Chi-restraints excluded: chain r residue 172 GLU Chi-restraints excluded: chain r residue 189 ASP Chi-restraints excluded: chain r residue 201 SER Chi-restraints excluded: chain s residue 61 THR Chi-restraints excluded: chain s residue 132 LEU Chi-restraints excluded: chain s residue 150 SER Chi-restraints excluded: chain s residue 162 GLN Chi-restraints excluded: chain s residue 189 ASP Chi-restraints excluded: chain s residue 201 SER Chi-restraints excluded: chain t residue 61 THR Chi-restraints excluded: chain t residue 132 LEU Chi-restraints excluded: chain t residue 150 SER Chi-restraints excluded: chain t residue 162 GLN Chi-restraints excluded: chain t residue 189 ASP Chi-restraints excluded: chain t residue 201 SER Chi-restraints excluded: chain u residue 61 THR Chi-restraints excluded: chain u residue 80 LEU Chi-restraints excluded: chain u residue 87 GLU Chi-restraints excluded: chain u residue 150 SER Chi-restraints excluded: chain u residue 189 ASP Chi-restraints excluded: chain v residue 172 GLU Chi-restraints excluded: chain v residue 189 ASP Chi-restraints excluded: chain v residue 210 ASP Chi-restraints excluded: chain w residue 61 THR Chi-restraints excluded: chain w residue 150 SER Chi-restraints excluded: chain w residue 189 ASP Chi-restraints excluded: chain w residue 201 SER Chi-restraints excluded: chain x residue 61 THR Chi-restraints excluded: chain x residue 150 SER Chi-restraints excluded: chain x residue 162 GLN Chi-restraints excluded: chain x residue 172 GLU Chi-restraints excluded: chain x residue 189 ASP Chi-restraints excluded: chain x residue 201 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1380 random chunks: chunk 1235 optimal weight: 0.0010 chunk 813 optimal weight: 10.0000 chunk 1310 optimal weight: 0.9980 chunk 799 optimal weight: 2.9990 chunk 621 optimal weight: 9.9990 chunk 911 optimal weight: 6.9990 chunk 1374 optimal weight: 1.9990 chunk 1265 optimal weight: 20.0000 chunk 1094 optimal weight: 6.9990 chunk 113 optimal weight: 4.9990 chunk 845 optimal weight: 3.9990 overall best weight: 1.9992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 206 HIS ** B 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 206 HIS ** D 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 206 HIS G 206 HIS ** H 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 206 HIS ** J 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 206 HIS ** L 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 206 HIS N 206 HIS N 215 GLN ** O 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 206 HIS ** R 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 206 HIS T 206 HIS U 206 HIS U 215 GLN ** V 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 206 HIS ** X 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 206 HIS 0 206 HIS 0 215 GLN ** 1 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 206 HIS ** 3 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 206 HIS ** 5 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 215 GLN ** 8 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 206 HIS ** b 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 162 GLN d 206 HIS e 206 HIS ** f 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 206 HIS ** h 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 206 HIS ** n 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 206 HIS ** p 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 215 GLN ** s 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 206 HIS ** v 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 215 GLN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8600 moved from start: 0.4984 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 109620 Z= 0.271 Angle : 0.566 8.306 148140 Z= 0.285 Chirality : 0.046 0.146 17340 Planarity : 0.004 0.031 18900 Dihedral : 4.558 27.988 14880 Min Nonbonded Distance : 2.227 Molprobity Statistics. All-atom Clashscore : 8.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.74 % Favored : 97.26 % Rotamer: Outliers : 2.65 % Allowed : 15.58 % Favored : 81.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.84 (0.07), residues: 13860 helix: 2.46 (0.07), residues: 5220 sheet: 1.66 (0.09), residues: 3300 loop : -0.35 (0.08), residues: 5340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP G 163 HIS 0.006 0.001 HIS X 170 PHE 0.020 0.002 PHE M 204 TYR 0.022 0.001 TYR 7 65 ARG 0.007 0.000 ARG r 119 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27720 Ramachandran restraints generated. 13860 Oldfield, 0 Emsley, 13860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27720 Ramachandran restraints generated. 13860 Oldfield, 0 Emsley, 13860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1815 residues out of total 11400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 302 poor density : 1513 time to evaluate : 9.525 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 93 GLN cc_start: 0.8417 (tm-30) cc_final: 0.8023 (tm-30) REVERT: A 107 ARG cc_start: 0.8585 (mpt90) cc_final: 0.8223 (mpp-170) REVERT: B 21 MET cc_start: 0.4533 (mmm) cc_final: 0.3906 (mmm) REVERT: C 87 GLU cc_start: 0.7136 (OUTLIER) cc_final: 0.6273 (pt0) REVERT: D 65 TYR cc_start: 0.9011 (m-80) cc_final: 0.8728 (m-80) REVERT: G 93 GLN cc_start: 0.8418 (tm-30) cc_final: 0.8023 (tm-30) REVERT: G 107 ARG cc_start: 0.8586 (mpt90) cc_final: 0.8223 (mpp-170) REVERT: H 21 MET cc_start: 0.4534 (mmm) cc_final: 0.3908 (mmm) REVERT: I 87 GLU cc_start: 0.7140 (OUTLIER) cc_final: 0.6279 (pt0) REVERT: J 65 TYR cc_start: 0.9010 (m-80) cc_final: 0.8728 (m-80) REVERT: K 87 GLU cc_start: 0.7174 (OUTLIER) cc_final: 0.6319 (pt0) REVERT: L 65 TYR cc_start: 0.9012 (m-80) cc_final: 0.8731 (m-80) REVERT: N 93 GLN cc_start: 0.8414 (tm-30) cc_final: 0.8022 (tm-30) REVERT: N 107 ARG cc_start: 0.8588 (mpt90) cc_final: 0.8225 (mpp-170) REVERT: O 21 MET cc_start: 0.4525 (mmm) cc_final: 0.3896 (mmm) REVERT: P 21 MET cc_start: 0.4530 (mmm) cc_final: 0.3896 (mmm) REVERT: Q 87 GLU cc_start: 0.7172 (OUTLIER) cc_final: 0.6318 (pt0) REVERT: R 65 TYR cc_start: 0.9012 (m-80) cc_final: 0.8730 (m-80) REVERT: T 93 GLN cc_start: 0.8414 (tm-30) cc_final: 0.8022 (tm-30) REVERT: T 107 ARG cc_start: 0.8588 (mpt90) cc_final: 0.8225 (mpp-170) REVERT: U 93 GLN cc_start: 0.8422 (tm-30) cc_final: 0.8025 (tm-30) REVERT: U 107 ARG cc_start: 0.8582 (mpt90) cc_final: 0.8220 (mpp-170) REVERT: W 87 GLU cc_start: 0.7057 (OUTLIER) cc_final: 0.6210 (pt0) REVERT: X 65 TYR cc_start: 0.9018 (m-80) cc_final: 0.8729 (m-80) REVERT: 0 93 GLN cc_start: 0.8412 (tm-30) cc_final: 0.8021 (tm-30) REVERT: 0 107 ARG cc_start: 0.8587 (mpt90) cc_final: 0.8224 (mpp-170) REVERT: 2 87 GLU cc_start: 0.7062 (OUTLIER) cc_final: 0.6218 (pt0) REVERT: 3 65 TYR cc_start: 0.9012 (m-80) cc_final: 0.8731 (m-80) REVERT: 4 87 GLU cc_start: 0.7136 (OUTLIER) cc_final: 0.6274 (pt0) REVERT: 5 65 TYR cc_start: 0.9011 (m-80) cc_final: 0.8728 (m-80) REVERT: 7 93 GLN cc_start: 0.8424 (tm-30) cc_final: 0.7985 (tm-30) REVERT: 7 107 ARG cc_start: 0.8581 (mpt90) cc_final: 0.8225 (mpp-170) REVERT: 8 21 MET cc_start: 0.4534 (mmm) cc_final: 0.3907 (mmm) REVERT: 9 21 MET cc_start: 0.4531 (mmm) cc_final: 0.3907 (mmm) REVERT: a 87 GLU cc_start: 0.7129 (OUTLIER) cc_final: 0.6274 (pt0) REVERT: b 65 TYR cc_start: 0.9011 (m-80) cc_final: 0.8721 (m-80) REVERT: d 93 GLN cc_start: 0.8417 (tm-30) cc_final: 0.8024 (tm-30) REVERT: d 107 ARG cc_start: 0.8583 (mpt90) cc_final: 0.8219 (mpp-170) REVERT: e 93 GLN cc_start: 0.8415 (tm-30) cc_final: 0.8024 (tm-30) REVERT: e 107 ARG cc_start: 0.8582 (mpt90) cc_final: 0.8220 (mpp-170) REVERT: g 87 GLU cc_start: 0.7120 (OUTLIER) cc_final: 0.6257 (pt0) REVERT: h 65 TYR cc_start: 0.9013 (m-80) cc_final: 0.8722 (m-80) REVERT: k 93 GLN cc_start: 0.8431 (tm-30) cc_final: 0.8032 (tm-30) REVERT: k 107 ARG cc_start: 0.8582 (mpt90) cc_final: 0.8223 (mpp-170) REVERT: m 87 GLU cc_start: 0.7057 (OUTLIER) cc_final: 0.6214 (pt0) REVERT: n 65 TYR cc_start: 0.9019 (m-80) cc_final: 0.8729 (m-80) REVERT: o 87 GLU cc_start: 0.7130 (OUTLIER) cc_final: 0.6275 (pt0) REVERT: p 65 TYR cc_start: 0.9012 (m-80) cc_final: 0.8722 (m-80) REVERT: q 9 LYS cc_start: 0.8088 (pttp) cc_final: 0.7880 (mtpt) REVERT: r 93 GLN cc_start: 0.8430 (tm-30) cc_final: 0.8032 (tm-30) REVERT: r 107 ARG cc_start: 0.8581 (mpt90) cc_final: 0.8223 (mpp-170) REVERT: s 21 MET cc_start: 0.4530 (mmm) cc_final: 0.3907 (mmm) REVERT: u 87 GLU cc_start: 0.7054 (OUTLIER) cc_final: 0.6208 (pt0) REVERT: v 65 TYR cc_start: 0.9020 (m-80) cc_final: 0.8729 (m-80) REVERT: x 93 GLN cc_start: 0.8432 (tm-30) cc_final: 0.8032 (tm-30) REVERT: x 107 ARG cc_start: 0.8582 (mpt90) cc_final: 0.8223 (mpp-170) outliers start: 302 outliers final: 286 residues processed: 1726 average time/residue: 0.8871 time to fit residues: 2660.2002 Evaluate side-chains 1719 residues out of total 11400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 298 poor density : 1421 time to evaluate : 9.454 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 61 THR Chi-restraints excluded: chain A residue 76 GLU Chi-restraints excluded: chain A residue 150 SER Chi-restraints excluded: chain A residue 172 GLU Chi-restraints excluded: chain A residue 189 ASP Chi-restraints excluded: chain A residue 201 SER Chi-restraints excluded: chain B residue 61 THR Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 150 SER Chi-restraints excluded: chain B residue 162 GLN Chi-restraints excluded: chain B residue 189 ASP Chi-restraints excluded: chain B residue 201 SER Chi-restraints excluded: chain C residue 61 THR Chi-restraints excluded: chain C residue 80 LEU Chi-restraints excluded: chain C residue 87 GLU Chi-restraints excluded: chain C residue 150 SER Chi-restraints excluded: chain C residue 189 ASP Chi-restraints excluded: chain D residue 172 GLU Chi-restraints excluded: chain D residue 189 ASP Chi-restraints excluded: chain D residue 210 ASP Chi-restraints excluded: chain E residue 61 THR Chi-restraints excluded: chain E residue 150 SER Chi-restraints excluded: chain E residue 189 ASP Chi-restraints excluded: chain E residue 201 SER Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 150 SER Chi-restraints excluded: chain F residue 189 ASP Chi-restraints excluded: chain F residue 201 SER Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 76 GLU Chi-restraints excluded: chain G residue 150 SER Chi-restraints excluded: chain G residue 172 GLU Chi-restraints excluded: chain G residue 189 ASP Chi-restraints excluded: chain G residue 201 SER Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 132 LEU Chi-restraints excluded: chain H residue 150 SER Chi-restraints excluded: chain H residue 162 GLN Chi-restraints excluded: chain H residue 189 ASP Chi-restraints excluded: chain H residue 201 SER Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 80 LEU Chi-restraints excluded: chain I residue 87 GLU Chi-restraints excluded: chain I residue 150 SER Chi-restraints excluded: chain I residue 189 ASP Chi-restraints excluded: chain J residue 172 GLU Chi-restraints excluded: chain J residue 189 ASP Chi-restraints excluded: chain J residue 210 ASP Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 80 LEU Chi-restraints excluded: chain K residue 87 GLU Chi-restraints excluded: chain K residue 150 SER Chi-restraints excluded: chain K residue 189 ASP Chi-restraints excluded: chain L residue 87 GLU Chi-restraints excluded: chain L residue 172 GLU Chi-restraints excluded: chain L residue 189 ASP Chi-restraints excluded: chain L residue 210 ASP Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 150 SER Chi-restraints excluded: chain M residue 189 ASP Chi-restraints excluded: chain M residue 201 SER Chi-restraints excluded: chain N residue 61 THR Chi-restraints excluded: chain N residue 76 GLU Chi-restraints excluded: chain N residue 150 SER Chi-restraints excluded: chain N residue 172 GLU Chi-restraints excluded: chain N residue 189 ASP Chi-restraints excluded: chain N residue 201 SER Chi-restraints excluded: chain O residue 61 THR Chi-restraints excluded: chain O residue 132 LEU Chi-restraints excluded: chain O residue 150 SER Chi-restraints excluded: chain O residue 162 GLN Chi-restraints excluded: chain O residue 189 ASP Chi-restraints excluded: chain O residue 201 SER Chi-restraints excluded: chain P residue 61 THR Chi-restraints excluded: chain P residue 132 LEU Chi-restraints excluded: chain P residue 150 SER Chi-restraints excluded: chain P residue 162 GLN Chi-restraints excluded: chain P residue 189 ASP Chi-restraints excluded: chain P residue 201 SER Chi-restraints excluded: chain Q residue 61 THR Chi-restraints excluded: chain Q residue 80 LEU Chi-restraints excluded: chain Q residue 87 GLU Chi-restraints excluded: chain Q residue 150 SER Chi-restraints excluded: chain Q residue 189 ASP Chi-restraints excluded: chain R residue 87 GLU Chi-restraints excluded: chain R residue 172 GLU Chi-restraints excluded: chain R residue 189 ASP Chi-restraints excluded: chain R residue 210 ASP Chi-restraints excluded: chain S residue 61 THR Chi-restraints excluded: chain S residue 150 SER Chi-restraints excluded: chain S residue 189 ASP Chi-restraints excluded: chain S residue 201 SER Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 76 GLU Chi-restraints excluded: chain T residue 150 SER Chi-restraints excluded: chain T residue 172 GLU Chi-restraints excluded: chain T residue 189 ASP Chi-restraints excluded: chain T residue 201 SER Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 76 GLU Chi-restraints excluded: chain U residue 150 SER Chi-restraints excluded: chain U residue 172 GLU Chi-restraints excluded: chain U residue 189 ASP Chi-restraints excluded: chain U residue 201 SER Chi-restraints excluded: chain V residue 61 THR Chi-restraints excluded: chain V residue 132 LEU Chi-restraints excluded: chain V residue 150 SER Chi-restraints excluded: chain V residue 162 GLN Chi-restraints excluded: chain V residue 189 ASP Chi-restraints excluded: chain V residue 201 SER Chi-restraints excluded: chain W residue 61 THR Chi-restraints excluded: chain W residue 80 LEU Chi-restraints excluded: chain W residue 87 GLU Chi-restraints excluded: chain W residue 150 SER Chi-restraints excluded: chain W residue 189 ASP Chi-restraints excluded: chain X residue 172 GLU Chi-restraints excluded: chain X residue 189 ASP Chi-restraints excluded: chain X residue 210 ASP Chi-restraints excluded: chain Y residue 61 THR Chi-restraints excluded: chain Y residue 150 SER Chi-restraints excluded: chain Y residue 189 ASP Chi-restraints excluded: chain Y residue 201 SER Chi-restraints excluded: chain Z residue 61 THR Chi-restraints excluded: chain Z residue 150 SER Chi-restraints excluded: chain Z residue 189 ASP Chi-restraints excluded: chain Z residue 201 SER Chi-restraints excluded: chain 0 residue 61 THR Chi-restraints excluded: chain 0 residue 76 GLU Chi-restraints excluded: chain 0 residue 150 SER Chi-restraints excluded: chain 0 residue 172 GLU Chi-restraints excluded: chain 0 residue 189 ASP Chi-restraints excluded: chain 0 residue 201 SER Chi-restraints excluded: chain 1 residue 61 THR Chi-restraints excluded: chain 1 residue 132 LEU Chi-restraints excluded: chain 1 residue 150 SER Chi-restraints excluded: chain 1 residue 162 GLN Chi-restraints excluded: chain 1 residue 189 ASP Chi-restraints excluded: chain 1 residue 201 SER Chi-restraints excluded: chain 2 residue 61 THR Chi-restraints excluded: chain 2 residue 80 LEU Chi-restraints excluded: chain 2 residue 87 GLU Chi-restraints excluded: chain 2 residue 150 SER Chi-restraints excluded: chain 2 residue 189 ASP Chi-restraints excluded: chain 3 residue 87 GLU Chi-restraints excluded: chain 3 residue 172 GLU Chi-restraints excluded: chain 3 residue 189 ASP Chi-restraints excluded: chain 3 residue 210 ASP Chi-restraints excluded: chain 4 residue 61 THR Chi-restraints excluded: chain 4 residue 80 LEU Chi-restraints excluded: chain 4 residue 87 GLU Chi-restraints excluded: chain 4 residue 150 SER Chi-restraints excluded: chain 4 residue 189 ASP Chi-restraints excluded: chain 5 residue 172 GLU Chi-restraints excluded: chain 5 residue 189 ASP Chi-restraints excluded: chain 5 residue 210 ASP Chi-restraints excluded: chain 6 residue 61 THR Chi-restraints excluded: chain 6 residue 150 SER Chi-restraints excluded: chain 6 residue 189 ASP Chi-restraints excluded: chain 6 residue 201 SER Chi-restraints excluded: chain 7 residue 61 THR Chi-restraints excluded: chain 7 residue 76 GLU Chi-restraints excluded: chain 7 residue 150 SER Chi-restraints excluded: chain 7 residue 162 GLN Chi-restraints excluded: chain 7 residue 172 GLU Chi-restraints excluded: chain 7 residue 189 ASP Chi-restraints excluded: chain 7 residue 201 SER Chi-restraints excluded: chain 8 residue 61 THR Chi-restraints excluded: chain 8 residue 132 LEU Chi-restraints excluded: chain 8 residue 150 SER Chi-restraints excluded: chain 8 residue 162 GLN Chi-restraints excluded: chain 8 residue 189 ASP Chi-restraints excluded: chain 8 residue 201 SER Chi-restraints excluded: chain 9 residue 61 THR Chi-restraints excluded: chain 9 residue 132 LEU Chi-restraints excluded: chain 9 residue 150 SER Chi-restraints excluded: chain 9 residue 162 GLN Chi-restraints excluded: chain 9 residue 189 ASP Chi-restraints excluded: chain 9 residue 201 SER Chi-restraints excluded: chain a residue 61 THR Chi-restraints excluded: chain a residue 80 LEU Chi-restraints excluded: chain a residue 87 GLU Chi-restraints excluded: chain a residue 150 SER Chi-restraints excluded: chain a residue 189 ASP Chi-restraints excluded: chain b residue 87 GLU Chi-restraints excluded: chain b residue 172 GLU Chi-restraints excluded: chain b residue 189 ASP Chi-restraints excluded: chain b residue 210 ASP Chi-restraints excluded: chain c residue 61 THR Chi-restraints excluded: chain c residue 150 SER Chi-restraints excluded: chain c residue 189 ASP Chi-restraints excluded: chain c residue 201 SER Chi-restraints excluded: chain d residue 61 THR Chi-restraints excluded: chain d residue 76 GLU Chi-restraints excluded: chain d residue 150 SER Chi-restraints excluded: chain d residue 162 GLN Chi-restraints excluded: chain d residue 172 GLU Chi-restraints excluded: chain d residue 189 ASP Chi-restraints excluded: chain d residue 201 SER Chi-restraints excluded: chain e residue 61 THR Chi-restraints excluded: chain e residue 76 GLU Chi-restraints excluded: chain e residue 150 SER Chi-restraints excluded: chain e residue 172 GLU Chi-restraints excluded: chain e residue 189 ASP Chi-restraints excluded: chain e residue 201 SER Chi-restraints excluded: chain f residue 61 THR Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain f residue 150 SER Chi-restraints excluded: chain f residue 162 GLN Chi-restraints excluded: chain f residue 189 ASP Chi-restraints excluded: chain f residue 201 SER Chi-restraints excluded: chain g residue 61 THR Chi-restraints excluded: chain g residue 80 LEU Chi-restraints excluded: chain g residue 87 GLU Chi-restraints excluded: chain g residue 150 SER Chi-restraints excluded: chain g residue 189 ASP Chi-restraints excluded: chain h residue 87 GLU Chi-restraints excluded: chain h residue 172 GLU Chi-restraints excluded: chain h residue 189 ASP Chi-restraints excluded: chain h residue 210 ASP Chi-restraints excluded: chain i residue 61 THR Chi-restraints excluded: chain i residue 150 SER Chi-restraints excluded: chain i residue 189 ASP Chi-restraints excluded: chain i residue 201 SER Chi-restraints excluded: chain j residue 61 THR Chi-restraints excluded: chain j residue 150 SER Chi-restraints excluded: chain j residue 189 ASP Chi-restraints excluded: chain j residue 201 SER Chi-restraints excluded: chain k residue 61 THR Chi-restraints excluded: chain k residue 76 GLU Chi-restraints excluded: chain k residue 150 SER Chi-restraints excluded: chain k residue 162 GLN Chi-restraints excluded: chain k residue 172 GLU Chi-restraints excluded: chain k residue 189 ASP Chi-restraints excluded: chain k residue 201 SER Chi-restraints excluded: chain l residue 61 THR Chi-restraints excluded: chain l residue 132 LEU Chi-restraints excluded: chain l residue 150 SER Chi-restraints excluded: chain l residue 162 GLN Chi-restraints excluded: chain l residue 189 ASP Chi-restraints excluded: chain l residue 201 SER Chi-restraints excluded: chain m residue 61 THR Chi-restraints excluded: chain m residue 80 LEU Chi-restraints excluded: chain m residue 87 GLU Chi-restraints excluded: chain m residue 150 SER Chi-restraints excluded: chain m residue 189 ASP Chi-restraints excluded: chain n residue 172 GLU Chi-restraints excluded: chain n residue 189 ASP Chi-restraints excluded: chain n residue 210 ASP Chi-restraints excluded: chain o residue 61 THR Chi-restraints excluded: chain o residue 80 LEU Chi-restraints excluded: chain o residue 87 GLU Chi-restraints excluded: chain o residue 150 SER Chi-restraints excluded: chain o residue 189 ASP Chi-restraints excluded: chain p residue 87 GLU Chi-restraints excluded: chain p residue 172 GLU Chi-restraints excluded: chain p residue 189 ASP Chi-restraints excluded: chain p residue 210 ASP Chi-restraints excluded: chain q residue 61 THR Chi-restraints excluded: chain q residue 150 SER Chi-restraints excluded: chain q residue 189 ASP Chi-restraints excluded: chain q residue 201 SER Chi-restraints excluded: chain r residue 61 THR Chi-restraints excluded: chain r residue 150 SER Chi-restraints excluded: chain r residue 162 GLN Chi-restraints excluded: chain r residue 172 GLU Chi-restraints excluded: chain r residue 189 ASP Chi-restraints excluded: chain r residue 201 SER Chi-restraints excluded: chain s residue 61 THR Chi-restraints excluded: chain s residue 132 LEU Chi-restraints excluded: chain s residue 150 SER Chi-restraints excluded: chain s residue 162 GLN Chi-restraints excluded: chain s residue 189 ASP Chi-restraints excluded: chain s residue 201 SER Chi-restraints excluded: chain t residue 61 THR Chi-restraints excluded: chain t residue 132 LEU Chi-restraints excluded: chain t residue 150 SER Chi-restraints excluded: chain t residue 162 GLN Chi-restraints excluded: chain t residue 189 ASP Chi-restraints excluded: chain t residue 201 SER Chi-restraints excluded: chain u residue 61 THR Chi-restraints excluded: chain u residue 80 LEU Chi-restraints excluded: chain u residue 87 GLU Chi-restraints excluded: chain u residue 150 SER Chi-restraints excluded: chain u residue 189 ASP Chi-restraints excluded: chain v residue 172 GLU Chi-restraints excluded: chain v residue 189 ASP Chi-restraints excluded: chain v residue 210 ASP Chi-restraints excluded: chain w residue 61 THR Chi-restraints excluded: chain w residue 150 SER Chi-restraints excluded: chain w residue 189 ASP Chi-restraints excluded: chain w residue 201 SER Chi-restraints excluded: chain x residue 61 THR Chi-restraints excluded: chain x residue 76 GLU Chi-restraints excluded: chain x residue 150 SER Chi-restraints excluded: chain x residue 162 GLN Chi-restraints excluded: chain x residue 172 GLU Chi-restraints excluded: chain x residue 189 ASP Chi-restraints excluded: chain x residue 201 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1380 random chunks: chunk 671 optimal weight: 3.9990 chunk 869 optimal weight: 7.9990 chunk 1166 optimal weight: 2.9990 chunk 335 optimal weight: 6.9990 chunk 1009 optimal weight: 1.9990 chunk 161 optimal weight: 10.0000 chunk 304 optimal weight: 1.9990 chunk 1096 optimal weight: 6.9990 chunk 458 optimal weight: 4.9990 chunk 1125 optimal weight: 0.8980 chunk 138 optimal weight: 10.0000 overall best weight: 2.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 206 HIS ** B 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 206 HIS C 206 HIS ** D 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 206 HIS ** H 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 206 HIS I 206 HIS ** I 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 206 HIS ** L 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 206 HIS N 215 GLN ** O 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 206 HIS ** P 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 206 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 206 HIS ** R 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 206 HIS U 206 HIS U 215 GLN ** V 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 206 HIS W 206 HIS ** X 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 206 HIS 0 215 GLN ** 1 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 206 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 206 HIS ** 3 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 206 HIS ** 5 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 206 HIS 7 215 GLN ** 8 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 206 HIS ** 9 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 206 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 206 HIS ** a 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 206 HIS e 206 HIS ** f 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 206 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 206 HIS ** h 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 206 HIS ** l 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 206 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 206 HIS ** n 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 206 HIS ** p 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 206 HIS r 215 GLN ** s 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 206 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 206 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 206 HIS ** v 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 206 HIS x 215 GLN Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3513 r_free = 0.3513 target = 0.109396 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3063 r_free = 0.3063 target = 0.082723 restraints weight = 218037.686| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3098 r_free = 0.3098 target = 0.084719 restraints weight = 144898.722| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3120 r_free = 0.3120 target = 0.085942 restraints weight = 115130.073| |-----------------------------------------------------------------------------| r_work (final): 0.3019 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8526 moved from start: 0.5016 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.124 109620 Z= 0.291 Angle : 0.599 59.191 148140 Z= 0.311 Chirality : 0.046 0.453 17340 Planarity : 0.004 0.030 18900 Dihedral : 4.552 27.791 14880 Min Nonbonded Distance : 2.111 Molprobity Statistics. All-atom Clashscore : 9.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.74 % Favored : 97.26 % Rotamer: Outliers : 2.94 % Allowed : 15.51 % Favored : 81.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.82 (0.07), residues: 13860 helix: 2.45 (0.07), residues: 5220 sheet: 1.65 (0.09), residues: 3300 loop : -0.37 (0.08), residues: 5340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.001 TRP d 163 HIS 0.006 0.001 HIS X 170 PHE 0.018 0.002 PHE M 204 TYR 0.019 0.001 TYR 7 65 ARG 0.005 0.000 ARG r 119 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 42837.24 seconds wall clock time: 739 minutes 37.51 seconds (44377.51 seconds total)