Starting phenix.real_space_refine on Mon Apr 15 15:10:04 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fwc_29501/04_2024/8fwc_29501.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fwc_29501/04_2024/8fwc_29501.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.96 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fwc_29501/04_2024/8fwc_29501.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fwc_29501/04_2024/8fwc_29501.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fwc_29501/04_2024/8fwc_29501.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fwc_29501/04_2024/8fwc_29501.pdb" } resolution = 2.96 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= 0.053 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 63900 2.51 5 N 16740 2.21 5 O 19620 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "J PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 77": "NH1" <-> "NH2" Residue "J PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 101": "OE1" <-> "OE2" Residue "J TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 212": "OD1" <-> "OD2" Residue "J TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 77": "NH1" <-> "NH2" Residue "K PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 101": "OE1" <-> "OE2" Residue "K TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 212": "OD1" <-> "OD2" Residue "K TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 77": "NH1" <-> "NH2" Residue "L PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 101": "OE1" <-> "OE2" Residue "L TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 212": "OD1" <-> "OD2" Residue "L TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 77": "NH1" <-> "NH2" Residue "M PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 101": "OE1" <-> "OE2" Residue "M TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 212": "OD1" <-> "OD2" Residue "M TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 77": "NH1" <-> "NH2" Residue "N PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 101": "OE1" <-> "OE2" Residue "N TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 212": "OD1" <-> "OD2" Residue "N TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 77": "NH1" <-> "NH2" Residue "O PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 101": "OE1" <-> "OE2" Residue "O TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 212": "OD1" <-> "OD2" Residue "O TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 77": "NH1" <-> "NH2" Residue "P PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 101": "OE1" <-> "OE2" Residue "P TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 212": "OD1" <-> "OD2" Residue "P TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 77": "NH1" <-> "NH2" Residue "Q PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 101": "OE1" <-> "OE2" Residue "Q TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 212": "OD1" <-> "OD2" Residue "Q TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 77": "NH1" <-> "NH2" Residue "R PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 101": "OE1" <-> "OE2" Residue "R TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 212": "OD1" <-> "OD2" Residue "R TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 77": "NH1" <-> "NH2" Residue "S PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 101": "OE1" <-> "OE2" Residue "S TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 212": "OD1" <-> "OD2" Residue "S TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 77": "NH1" <-> "NH2" Residue "T PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 101": "OE1" <-> "OE2" Residue "T TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 212": "OD1" <-> "OD2" Residue "T TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 77": "NH1" <-> "NH2" Residue "U PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 101": "OE1" <-> "OE2" Residue "U TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 212": "OD1" <-> "OD2" Residue "U TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 77": "NH1" <-> "NH2" Residue "V PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 101": "OE1" <-> "OE2" Residue "V TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 212": "OD1" <-> "OD2" Residue "V TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 77": "NH1" <-> "NH2" Residue "W PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 101": "OE1" <-> "OE2" Residue "W TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 212": "OD1" <-> "OD2" Residue "W TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 77": "NH1" <-> "NH2" Residue "X PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 101": "OE1" <-> "OE2" Residue "X TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 212": "OD1" <-> "OD2" Residue "X TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 77": "NH1" <-> "NH2" Residue "Y PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 101": "OE1" <-> "OE2" Residue "Y TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 212": "OD1" <-> "OD2" Residue "Y TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 77": "NH1" <-> "NH2" Residue "Z PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 101": "OE1" <-> "OE2" Residue "Z TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 212": "OD1" <-> "OD2" Residue "Z TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 77": "NH1" <-> "NH2" Residue "a PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 101": "OE1" <-> "OE2" Residue "a TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 212": "OD1" <-> "OD2" Residue "a TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 77": "NH1" <-> "NH2" Residue "b PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 101": "OE1" <-> "OE2" Residue "b TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 212": "OD1" <-> "OD2" Residue "b TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 77": "NH1" <-> "NH2" Residue "c PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 101": "OE1" <-> "OE2" Residue "c TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 212": "OD1" <-> "OD2" Residue "c TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 77": "NH1" <-> "NH2" Residue "d PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 101": "OE1" <-> "OE2" Residue "d TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 212": "OD1" <-> "OD2" Residue "d TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 77": "NH1" <-> "NH2" Residue "e PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 101": "OE1" <-> "OE2" Residue "e TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 212": "OD1" <-> "OD2" Residue "e TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 77": "NH1" <-> "NH2" Residue "f PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 101": "OE1" <-> "OE2" Residue "f TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 212": "OD1" <-> "OD2" Residue "f TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 77": "NH1" <-> "NH2" Residue "g PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 101": "OE1" <-> "OE2" Residue "g TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 212": "OD1" <-> "OD2" Residue "g TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 77": "NH1" <-> "NH2" Residue "h PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 101": "OE1" <-> "OE2" Residue "h TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 212": "OD1" <-> "OD2" Residue "h TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 77": "NH1" <-> "NH2" Residue "i PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 101": "OE1" <-> "OE2" Residue "i TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 212": "OD1" <-> "OD2" Residue "i TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 77": "NH1" <-> "NH2" Residue "j PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 101": "OE1" <-> "OE2" Residue "j TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 212": "OD1" <-> "OD2" Residue "j TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 77": "NH1" <-> "NH2" Residue "k PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 101": "OE1" <-> "OE2" Residue "k TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 212": "OD1" <-> "OD2" Residue "k TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 77": "NH1" <-> "NH2" Residue "l PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 101": "OE1" <-> "OE2" Residue "l TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 212": "OD1" <-> "OD2" Residue "l TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 77": "NH1" <-> "NH2" Residue "m PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 101": "OE1" <-> "OE2" Residue "m TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 212": "OD1" <-> "OD2" Residue "m TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 77": "NH1" <-> "NH2" Residue "n PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 101": "OE1" <-> "OE2" Residue "n TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 212": "OD1" <-> "OD2" Residue "n TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 77": "NH1" <-> "NH2" Residue "o PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 101": "OE1" <-> "OE2" Residue "o TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 212": "OD1" <-> "OD2" Residue "o TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 77": "NH1" <-> "NH2" Residue "p PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 101": "OE1" <-> "OE2" Residue "p TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 212": "OD1" <-> "OD2" Residue "p TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 77": "NH1" <-> "NH2" Residue "q PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 101": "OE1" <-> "OE2" Residue "q TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 212": "OD1" <-> "OD2" Residue "q TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 77": "NH1" <-> "NH2" Residue "r PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 101": "OE1" <-> "OE2" Residue "r TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 212": "OD1" <-> "OD2" Residue "r TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 77": "NH1" <-> "NH2" Residue "s PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 101": "OE1" <-> "OE2" Residue "s TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 212": "OD1" <-> "OD2" Residue "s TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 77": "NH1" <-> "NH2" Residue "t PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 101": "OE1" <-> "OE2" Residue "t TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 212": "OD1" <-> "OD2" Residue "t TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 77": "NH1" <-> "NH2" Residue "u PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 101": "OE1" <-> "OE2" Residue "u TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 212": "OD1" <-> "OD2" Residue "u TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 77": "NH1" <-> "NH2" Residue "v PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 101": "OE1" <-> "OE2" Residue "v TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 212": "OD1" <-> "OD2" Residue "v TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 77": "NH1" <-> "NH2" Residue "w PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 101": "OE1" <-> "OE2" Residue "w TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 212": "OD1" <-> "OD2" Residue "w TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 77": "NH1" <-> "NH2" Residue "x PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 101": "OE1" <-> "OE2" Residue "x TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 212": "OD1" <-> "OD2" Residue "x TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ARG 77": "NH1" <-> "NH2" Residue "y PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y GLU 101": "OE1" <-> "OE2" Residue "y TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ASP 212": "OD1" <-> "OD2" Residue "y TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ARG 77": "NH1" <-> "NH2" Residue "z PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z GLU 101": "OE1" <-> "OE2" Residue "z TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ASP 212": "OD1" <-> "OD2" Residue "z TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 77": "NH1" <-> "NH2" Residue "1 PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 101": "OE1" <-> "OE2" Residue "1 TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 212": "OD1" <-> "OD2" Residue "1 TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 77": "NH1" <-> "NH2" Residue "2 PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 101": "OE1" <-> "OE2" Residue "2 TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 212": "OD1" <-> "OD2" Residue "2 TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 77": "NH1" <-> "NH2" Residue "3 PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 101": "OE1" <-> "OE2" Residue "3 TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 212": "OD1" <-> "OD2" Residue "3 TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 77": "NH1" <-> "NH2" Residue "4 PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 101": "OE1" <-> "OE2" Residue "4 TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 212": "OD1" <-> "OD2" Residue "4 TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 77": "NH1" <-> "NH2" Residue "5 PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 101": "OE1" <-> "OE2" Residue "5 TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 212": "OD1" <-> "OD2" Residue "5 TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 77": "NH1" <-> "NH2" Residue "6 PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 101": "OE1" <-> "OE2" Residue "6 TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 212": "OD1" <-> "OD2" Residue "6 TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ARG 77": "NH1" <-> "NH2" Residue "7 PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 101": "OE1" <-> "OE2" Residue "7 TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ASP 212": "OD1" <-> "OD2" Residue "7 TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 77": "NH1" <-> "NH2" Residue "8 PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 101": "OE1" <-> "OE2" Residue "8 TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 212": "OD1" <-> "OD2" Residue "8 TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ARG 77": "NH1" <-> "NH2" Residue "9 PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 101": "OE1" <-> "OE2" Residue "9 TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ASP 212": "OD1" <-> "OD2" Residue "9 TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ARG 77": "NH1" <-> "NH2" Residue "0 PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 101": "OE1" <-> "OE2" Residue "0 TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ASP 212": "OD1" <-> "OD2" Residue "0 TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0A PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0A ARG 77": "NH1" <-> "NH2" Residue "0A PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0A GLU 101": "OE1" <-> "OE2" Residue "0A TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0A PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0A TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0A PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0A TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0A ASP 212": "OD1" <-> "OD2" Residue "0A TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0B PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0B ARG 77": "NH1" <-> "NH2" Residue "0B PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0B GLU 101": "OE1" <-> "OE2" Residue "0B TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0B PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0B TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0B PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0B TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0B ASP 212": "OD1" <-> "OD2" Residue "0B TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0C PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0C ARG 77": "NH1" <-> "NH2" Residue "0C PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0C GLU 101": "OE1" <-> "OE2" Residue "0C TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0C PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0C TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0C PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0C TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0C ASP 212": "OD1" <-> "OD2" Residue "0C TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0D PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0D ARG 77": "NH1" <-> "NH2" Residue "0D PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0D GLU 101": "OE1" <-> "OE2" Residue "0D TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0D PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0D TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0D PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0D TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0D ASP 212": "OD1" <-> "OD2" Residue "0D TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0E PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0E ARG 77": "NH1" <-> "NH2" Residue "0E PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0E GLU 101": "OE1" <-> "OE2" Residue "0E TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0E PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0E TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0E PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0E TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0E ASP 212": "OD1" <-> "OD2" Residue "0E TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0F PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0F ARG 77": "NH1" <-> "NH2" Residue "0F PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0F GLU 101": "OE1" <-> "OE2" Residue "0F TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0F PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0F TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0F PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0F TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0F ASP 212": "OD1" <-> "OD2" Residue "0F TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0G PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0G ARG 77": "NH1" <-> "NH2" Residue "0G PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0G GLU 101": "OE1" <-> "OE2" Residue "0G TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0G PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0G TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0G PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0G TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0G ASP 212": "OD1" <-> "OD2" Residue "0G TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.27s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/modules/chem_data/mon_lib" Total number of atoms: 100740 Number of models: 1 Model: "" Number of chains: 60 Chain: "J" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "K" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "L" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "M" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "N" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "O" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "P" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "Q" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "R" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "S" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "T" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "U" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "V" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "W" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "X" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "Y" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "Z" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "a" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "b" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "c" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "d" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "e" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "f" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "g" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "h" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "i" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "j" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "k" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "l" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "m" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "n" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "o" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "p" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "q" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "r" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "s" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "t" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "u" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "v" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "w" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "x" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "y" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "z" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "1" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "2" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "3" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "4" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "5" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "6" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "7" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "8" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "9" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "0" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "0A" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "0B" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "0C" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "0D" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "0E" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "0F" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "0G" Number of atoms: 1679 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1679 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Time building chain proxies: 40.51, per 1000 atoms: 0.40 Number of scatterers: 100740 At special positions: 0 Unit cell: (235.44, 235.44, 166.32, 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 16740 7.00 C 63900 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=165, symmetry=0 Simple disulfide: pdb=" SG CYS J 22 " - pdb=" SG CYS Y 211 " distance=2.05 Simple disulfide: pdb=" SG CYS J 23 " - pdb=" SG CYS K 229 " distance=1.82 Simple disulfide: pdb=" SG CYS J 24 " - pdb=" SG CYS J 221 " distance=2.04 Simple disulfide: pdb=" SG CYS J 229 " - pdb=" SG CYS X 23 " distance=1.82 Simple disulfide: pdb=" SG CYS K 22 " - pdb=" SG CYS Z 211 " distance=2.05 Simple disulfide: pdb=" SG CYS K 23 " - pdb=" SG CYS L 229 " distance=1.82 Simple disulfide: pdb=" SG CYS K 24 " - pdb=" SG CYS K 221 " distance=2.04 Simple disulfide: pdb=" SG CYS L 22 " - pdb=" SG CYS a 211 " distance=2.05 Simple disulfide: pdb=" SG CYS L 23 " - pdb=" SG CYS M 229 " distance=1.82 Simple disulfide: pdb=" SG CYS L 24 " - pdb=" SG CYS L 221 " distance=2.04 Simple disulfide: pdb=" SG CYS M 22 " - pdb=" SG CYS b 211 " distance=2.05 Simple disulfide: pdb=" SG CYS M 23 " - pdb=" SG CYS N 229 " distance=1.82 Simple disulfide: pdb=" SG CYS M 24 " - pdb=" SG CYS M 221 " distance=2.04 Simple disulfide: pdb=" SG CYS N 22 " - pdb=" SG CYS c 211 " distance=2.05 Simple disulfide: pdb=" SG CYS N 23 " - pdb=" SG CYS O 229 " distance=1.82 Simple disulfide: pdb=" SG CYS N 24 " - pdb=" SG CYS N 221 " distance=2.04 Simple disulfide: pdb=" SG CYS O 22 " - pdb=" SG CYS d 211 " distance=2.05 Simple disulfide: pdb=" SG CYS O 23 " - pdb=" SG CYS P 229 " distance=1.82 Simple disulfide: pdb=" SG CYS O 24 " - pdb=" SG CYS O 221 " distance=2.04 Simple disulfide: pdb=" SG CYS P 22 " - pdb=" SG CYS e 211 " distance=2.05 Simple disulfide: pdb=" SG CYS P 23 " - pdb=" SG CYS Q 229 " distance=1.82 Simple disulfide: pdb=" SG CYS P 24 " - pdb=" SG CYS P 221 " distance=2.04 Simple disulfide: pdb=" SG CYS Q 22 " - pdb=" SG CYS f 211 " distance=2.05 Simple disulfide: pdb=" SG CYS Q 23 " - pdb=" SG CYS R 229 " distance=1.82 Simple disulfide: pdb=" SG CYS Q 24 " - pdb=" SG CYS Q 221 " distance=2.04 Simple disulfide: pdb=" SG CYS R 22 " - pdb=" SG CYS g 211 " distance=2.05 Simple disulfide: pdb=" SG CYS R 23 " - pdb=" SG CYS S 229 " distance=1.78 Simple disulfide: pdb=" SG CYS R 24 " - pdb=" SG CYS R 221 " distance=2.04 Simple disulfide: pdb=" SG CYS S 22 " - pdb=" SG CYS h 211 " distance=2.18 Simple disulfide: pdb=" SG CYS S 23 " - pdb=" SG CYS T 229 " distance=1.93 Simple disulfide: pdb=" SG CYS S 24 " - pdb=" SG CYS S 221 " distance=2.04 Simple disulfide: pdb=" SG CYS T 22 " - pdb=" SG CYS i 211 " distance=2.05 Simple disulfide: pdb=" SG CYS T 23 " - pdb=" SG CYS U 229 " distance=1.82 Simple disulfide: pdb=" SG CYS T 24 " - pdb=" SG CYS T 221 " distance=2.04 Simple disulfide: pdb=" SG CYS U 22 " - pdb=" SG CYS j 211 " distance=2.05 Simple disulfide: pdb=" SG CYS U 23 " - pdb=" SG CYS V 229 " distance=1.81 Simple disulfide: pdb=" SG CYS U 24 " - pdb=" SG CYS U 221 " distance=2.04 Simple disulfide: pdb=" SG CYS V 22 " - pdb=" SG CYS k 211 " distance=2.12 Simple disulfide: pdb=" SG CYS V 23 " - pdb=" SG CYS W 229 " distance=1.87 Simple disulfide: pdb=" SG CYS V 24 " - pdb=" SG CYS V 221 " distance=2.04 Simple disulfide: pdb=" SG CYS W 22 " - pdb=" SG CYS l 211 " distance=2.13 Simple disulfide: pdb=" SG CYS W 23 " - pdb=" SG CYS X 229 " distance=1.82 Simple disulfide: pdb=" SG CYS W 24 " - pdb=" SG CYS W 221 " distance=2.04 Simple disulfide: pdb=" SG CYS X 22 " - pdb=" SG CYS m 211 " distance=2.15 Simple disulfide: pdb=" SG CYS X 24 " - pdb=" SG CYS X 221 " distance=2.04 Simple disulfide: pdb=" SG CYS Y 22 " - pdb=" SG CYS 2 211 " distance=2.11 Simple disulfide: pdb=" SG CYS Y 23 " - pdb=" SG CYS Z 229 " distance=2.09 Simple disulfide: pdb=" SG CYS Y 24 " - pdb=" SG CYS Y 221 " distance=2.04 Simple disulfide: pdb=" SG CYS Y 229 " - pdb=" SG CYS m 23 " distance=2.10 Simple disulfide: pdb=" SG CYS Z 22 " - pdb=" SG CYS n 211 " distance=2.19 Simple disulfide: pdb=" SG CYS Z 23 " - pdb=" SG CYS a 229 " distance=2.09 Simple disulfide: pdb=" SG CYS Z 24 " - pdb=" SG CYS Z 221 " distance=2.04 Simple disulfide: pdb=" SG CYS a 22 " - pdb=" SG CYS o 211 " distance=2.11 Simple disulfide: pdb=" SG CYS a 23 " - pdb=" SG CYS b 229 " distance=2.09 Simple disulfide: pdb=" SG CYS a 24 " - pdb=" SG CYS a 221 " distance=2.04 Simple disulfide: pdb=" SG CYS b 22 " - pdb=" SG CYS p 211 " distance=2.11 Simple disulfide: pdb=" SG CYS b 23 " - pdb=" SG CYS c 229 " distance=2.09 Simple disulfide: pdb=" SG CYS b 24 " - pdb=" SG CYS b 221 " distance=2.04 Simple disulfide: pdb=" SG CYS c 22 " - pdb=" SG CYS q 211 " distance=2.11 Simple disulfide: pdb=" SG CYS c 23 " - pdb=" SG CYS d 229 " distance=2.09 Simple disulfide: pdb=" SG CYS c 24 " - pdb=" SG CYS c 221 " distance=2.04 Simple disulfide: pdb=" SG CYS d 22 " - pdb=" SG CYS r 211 " distance=2.11 Simple disulfide: pdb=" SG CYS d 23 " - pdb=" SG CYS e 229 " distance=2.09 Simple disulfide: pdb=" SG CYS d 24 " - pdb=" SG CYS d 221 " distance=2.04 Simple disulfide: pdb=" SG CYS e 22 " - pdb=" SG CYS s 211 " distance=2.11 Simple disulfide: pdb=" SG CYS e 23 " - pdb=" SG CYS f 229 " distance=2.09 Simple disulfide: pdb=" SG CYS e 24 " - pdb=" SG CYS e 221 " distance=2.04 Simple disulfide: pdb=" SG CYS f 22 " - pdb=" SG CYS t 211 " distance=2.11 Simple disulfide: pdb=" SG CYS f 23 " - pdb=" SG CYS g 229 " distance=2.09 Simple disulfide: pdb=" SG CYS f 24 " - pdb=" SG CYS f 221 " distance=2.04 Simple disulfide: pdb=" SG CYS g 22 " - pdb=" SG CYS u 211 " distance=2.11 Simple disulfide: pdb=" SG CYS g 23 " - pdb=" SG CYS h 229 " distance=2.09 Simple disulfide: pdb=" SG CYS g 24 " - pdb=" SG CYS g 221 " distance=2.04 Simple disulfide: pdb=" SG CYS h 22 " - pdb=" SG CYS v 211 " distance=2.11 Simple disulfide: pdb=" SG CYS h 23 " - pdb=" SG CYS i 229 " distance=2.09 Simple disulfide: pdb=" SG CYS h 24 " - pdb=" SG CYS h 221 " distance=2.04 Simple disulfide: pdb=" SG CYS i 22 " - pdb=" SG CYS w 211 " distance=2.11 Simple disulfide: pdb=" SG CYS i 23 " - pdb=" SG CYS j 229 " distance=2.09 Simple disulfide: pdb=" SG CYS i 24 " - pdb=" SG CYS i 221 " distance=2.04 Simple disulfide: pdb=" SG CYS j 22 " - pdb=" SG CYS x 211 " distance=2.11 Simple disulfide: pdb=" SG CYS j 23 " - pdb=" SG CYS k 229 " distance=2.09 Simple disulfide: pdb=" SG CYS j 24 " - pdb=" SG CYS j 221 " distance=2.04 Simple disulfide: pdb=" SG CYS k 22 " - pdb=" SG CYS y 211 " distance=2.11 Simple disulfide: pdb=" SG CYS k 23 " - pdb=" SG CYS l 229 " distance=2.04 Simple disulfide: pdb=" SG CYS k 24 " - pdb=" SG CYS k 221 " distance=2.04 Simple disulfide: pdb=" SG CYS l 22 " - pdb=" SG CYS z 211 " distance=2.14 Simple disulfide: pdb=" SG CYS l 23 " - pdb=" SG CYS m 229 " distance=2.05 Simple disulfide: pdb=" SG CYS l 24 " - pdb=" SG CYS l 221 " distance=2.04 Simple disulfide: pdb=" SG CYS m 22 " - pdb=" SG CYS 1 211 " distance=2.14 Simple disulfide: pdb=" SG CYS m 24 " - pdb=" SG CYS m 221 " distance=2.04 Simple disulfide: pdb=" SG CYS n 22 " - pdb=" SG CYS 3 211 " distance=1.97 Simple disulfide: pdb=" SG CYS n 23 " - pdb=" SG CYS o 229 " distance=2.12 Simple disulfide: pdb=" SG CYS n 24 " - pdb=" SG CYS n 221 " distance=2.04 Simple disulfide: pdb=" SG CYS n 229 " - pdb=" SG CYS 2 23 " distance=2.08 Simple disulfide: pdb=" SG CYS o 22 " - pdb=" SG CYS 4 211 " distance=1.94 Simple disulfide: pdb=" SG CYS o 23 " - pdb=" SG CYS p 229 " distance=2.12 Simple disulfide: pdb=" SG CYS o 24 " - pdb=" SG CYS o 221 " distance=2.04 Simple disulfide: pdb=" SG CYS p 22 " - pdb=" SG CYS 5 211 " distance=1.94 Simple disulfide: pdb=" SG CYS p 23 " - pdb=" SG CYS q 229 " distance=2.12 Simple disulfide: pdb=" SG CYS p 24 " - pdb=" SG CYS p 221 " distance=2.04 Simple disulfide: pdb=" SG CYS q 22 " - pdb=" SG CYS 6 211 " distance=1.94 Simple disulfide: pdb=" SG CYS q 23 " - pdb=" SG CYS r 229 " distance=2.12 Simple disulfide: pdb=" SG CYS q 24 " - pdb=" SG CYS q 221 " distance=2.04 Simple disulfide: pdb=" SG CYS r 22 " - pdb=" SG CYS 7 211 " distance=1.94 Simple disulfide: pdb=" SG CYS r 23 " - pdb=" SG CYS s 229 " distance=2.12 Simple disulfide: pdb=" SG CYS r 24 " - pdb=" SG CYS r 221 " distance=2.04 Simple disulfide: pdb=" SG CYS s 22 " - pdb=" SG CYS 8 211 " distance=1.94 Simple disulfide: pdb=" SG CYS s 23 " - pdb=" SG CYS t 229 " distance=2.12 Simple disulfide: pdb=" SG CYS s 24 " - pdb=" SG CYS s 221 " distance=2.04 Simple disulfide: pdb=" SG CYS t 22 " - pdb=" SG CYS 9 211 " distance=1.94 Simple disulfide: pdb=" SG CYS t 23 " - pdb=" SG CYS u 229 " distance=2.12 Simple disulfide: pdb=" SG CYS t 24 " - pdb=" SG CYS t 221 " distance=2.04 Simple disulfide: pdb=" SG CYS u 22 " - pdb=" SG CYS 0 211 " distance=1.94 Simple disulfide: pdb=" SG CYS u 23 " - pdb=" SG CYS v 229 " distance=2.12 Simple disulfide: pdb=" SG CYS u 24 " - pdb=" SG CYS u 221 " distance=2.04 Simple disulfide: pdb=" SG CYS v 22 " - pdb=" SG CYS0A 211 " distance=1.94 Simple disulfide: pdb=" SG CYS v 23 " - pdb=" SG CYS w 229 " distance=2.12 Simple disulfide: pdb=" SG CYS v 24 " - pdb=" SG CYS v 221 " distance=2.04 Simple disulfide: pdb=" SG CYS w 22 " - pdb=" SG CYS0B 211 " distance=2.01 Simple disulfide: pdb=" SG CYS w 23 " - pdb=" SG CYS x 229 " distance=2.12 Simple disulfide: pdb=" SG CYS w 24 " - pdb=" SG CYS w 221 " distance=2.04 Simple disulfide: pdb=" SG CYS x 22 " - pdb=" SG CYS0C 211 " distance=1.94 Simple disulfide: pdb=" SG CYS x 23 " - pdb=" SG CYS y 229 " distance=2.12 Simple disulfide: pdb=" SG CYS x 24 " - pdb=" SG CYS x 221 " distance=2.04 Simple disulfide: pdb=" SG CYS y 22 " - pdb=" SG CYS0D 211 " distance=1.94 Simple disulfide: pdb=" SG CYS y 23 " - pdb=" SG CYS z 229 " distance=2.12 Simple disulfide: pdb=" SG CYS y 24 " - pdb=" SG CYS y 221 " distance=2.04 Simple disulfide: pdb=" SG CYS z 22 " - pdb=" SG CYS0E 211 " distance=1.99 Simple disulfide: pdb=" SG CYS z 23 " - pdb=" SG CYS 1 229 " distance=2.12 Simple disulfide: pdb=" SG CYS z 24 " - pdb=" SG CYS z 221 " distance=2.04 Simple disulfide: pdb=" SG CYS 1 22 " - pdb=" SG CYS0F 211 " distance=1.94 Simple disulfide: pdb=" SG CYS 1 23 " - pdb=" SG CYS 2 229 " distance=2.12 Simple disulfide: pdb=" SG CYS 1 24 " - pdb=" SG CYS 1 221 " distance=2.04 Simple disulfide: pdb=" SG CYS 2 22 " - pdb=" SG CYS0G 211 " distance=1.94 Simple disulfide: pdb=" SG CYS 2 24 " - pdb=" SG CYS 2 221 " distance=2.04 Simple disulfide: pdb=" SG CYS 3 23 " - pdb=" SG CYS 4 229 " distance=2.03 Simple disulfide: pdb=" SG CYS 3 24 " - pdb=" SG CYS 3 221 " distance=2.04 Simple disulfide: pdb=" SG CYS 3 229 " - pdb=" SG CYS0G 23 " distance=2.03 Simple disulfide: pdb=" SG CYS 4 23 " - pdb=" SG CYS 5 229 " distance=2.03 Simple disulfide: pdb=" SG CYS 4 24 " - pdb=" SG CYS 4 221 " distance=2.04 Simple disulfide: pdb=" SG CYS 5 23 " - pdb=" SG CYS 6 229 " distance=2.03 Simple disulfide: pdb=" SG CYS 5 24 " - pdb=" SG CYS 5 221 " distance=2.04 Simple disulfide: pdb=" SG CYS 6 23 " - pdb=" SG CYS 7 229 " distance=2.03 Simple disulfide: pdb=" SG CYS 6 24 " - pdb=" SG CYS 6 221 " distance=2.04 Simple disulfide: pdb=" SG CYS 7 23 " - pdb=" SG CYS 8 229 " distance=2.03 Simple disulfide: pdb=" SG CYS 7 24 " - pdb=" SG CYS 7 221 " distance=2.04 Simple disulfide: pdb=" SG CYS 8 23 " - pdb=" SG CYS 9 229 " distance=2.03 Simple disulfide: pdb=" SG CYS 8 24 " - pdb=" SG CYS 8 221 " distance=2.04 Simple disulfide: pdb=" SG CYS 9 23 " - pdb=" SG CYS 0 229 " distance=2.03 Simple disulfide: pdb=" SG CYS 9 24 " - pdb=" SG CYS 9 221 " distance=2.04 Simple disulfide: pdb=" SG CYS 0 23 " - pdb=" SG CYS0A 229 " distance=2.03 Simple disulfide: pdb=" SG CYS 0 24 " - pdb=" SG CYS 0 221 " distance=2.04 Simple disulfide: pdb=" SG CYS0A 23 " - pdb=" SG CYS0B 229 " distance=1.98 Simple disulfide: pdb=" SG CYS0A 24 " - pdb=" SG CYS0A 221 " distance=2.04 Simple disulfide: pdb=" SG CYS0B 23 " - pdb=" SG CYS0C 229 " distance=2.07 Simple disulfide: pdb=" SG CYS0B 24 " - pdb=" SG CYS0B 221 " distance=2.04 Simple disulfide: pdb=" SG CYS0C 23 " - pdb=" SG CYS0D 229 " distance=2.03 Simple disulfide: pdb=" SG CYS0C 24 " - pdb=" SG CYS0C 221 " distance=2.04 Simple disulfide: pdb=" SG CYS0D 23 " - pdb=" SG CYS0E 229 " distance=1.97 Simple disulfide: pdb=" SG CYS0D 24 " - pdb=" SG CYS0D 221 " distance=2.04 Simple disulfide: pdb=" SG CYS0E 23 " - pdb=" SG CYS0F 229 " distance=2.11 Simple disulfide: pdb=" SG CYS0E 24 " - pdb=" SG CYS0E 221 " distance=2.04 Simple disulfide: pdb=" SG CYS0F 23 " - pdb=" SG CYS0G 229 " distance=2.03 Simple disulfide: pdb=" SG CYS0F 24 " - pdb=" SG CYS0F 221 " distance=2.04 Simple disulfide: pdb=" SG CYS0G 24 " - pdb=" SG CYS0G 221 " distance=2.04 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: 30.00 Conformation dependent library (CDL) restraints added in 14.0 seconds 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 24000 Finding SS restraints... Secondary structure from input PDB file: 60 helices and 300 sheets defined 2.7% alpha, 44.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.83 Creating SS restraints... Processing helix chain 'J' and resid 41 through 46 Processing helix chain 'K' and resid 41 through 46 Processing helix chain 'L' and resid 41 through 46 Processing helix chain 'M' and resid 41 through 46 Processing helix chain 'N' and resid 41 through 46 Processing helix chain 'O' and resid 41 through 46 Processing helix chain 'P' and resid 41 through 46 Processing helix chain 'Q' and resid 41 through 46 Processing helix chain 'R' and resid 41 through 46 Processing helix chain 'S' and resid 41 through 46 Processing helix chain 'T' and resid 41 through 46 Processing helix chain 'U' and resid 41 through 46 Processing helix chain 'V' and resid 41 through 46 Processing helix chain 'W' and resid 41 through 46 Processing helix chain 'X' and resid 41 through 46 Processing helix chain 'Y' and resid 41 through 46 Processing helix chain 'Z' and resid 41 through 46 Processing helix chain 'a' and resid 41 through 46 Processing helix chain 'b' and resid 41 through 46 Processing helix chain 'c' and resid 41 through 46 Processing helix chain 'd' and resid 41 through 46 Processing helix chain 'e' and resid 41 through 46 Processing helix chain 'f' and resid 41 through 46 Processing helix chain 'g' and resid 41 through 46 Processing helix chain 'h' and resid 41 through 46 Processing helix chain 'i' and resid 41 through 46 Processing helix chain 'j' and resid 41 through 46 Processing helix chain 'k' and resid 41 through 46 Processing helix chain 'l' and resid 41 through 46 Processing helix chain 'm' and resid 41 through 46 Processing helix chain 'n' and resid 41 through 46 Processing helix chain 'o' and resid 41 through 46 Processing helix chain 'p' and resid 41 through 46 Processing helix chain 'q' and resid 41 through 46 Processing helix chain 'r' and resid 41 through 46 Processing helix chain 's' and resid 41 through 46 Processing helix chain 't' and resid 41 through 46 Processing helix chain 'u' and resid 41 through 46 Processing helix chain 'v' and resid 41 through 46 Processing helix chain 'w' and resid 41 through 46 Processing helix chain 'x' and resid 41 through 46 Processing helix chain 'y' and resid 41 through 46 Processing helix chain 'z' and resid 41 through 46 Processing helix chain '1' and resid 41 through 46 Processing helix chain '2' and resid 41 through 46 Processing helix chain '3' and resid 41 through 46 Processing helix chain '4' and resid 41 through 46 Processing helix chain '5' and resid 41 through 46 Processing helix chain '6' and resid 41 through 46 Processing helix chain '7' and resid 41 through 46 Processing helix chain '8' and resid 41 through 46 Processing helix chain '9' and resid 41 through 46 Processing helix chain '0' and resid 41 through 46 Processing helix chain '0A' and resid 41 through 46 Processing helix chain '0B' and resid 41 through 46 Processing helix chain '0C' and resid 41 through 46 Processing helix chain '0D' and resid 41 through 46 Processing helix chain '0E' and resid 41 through 46 Processing helix chain '0F' and resid 41 through 46 Processing helix chain '0G' and resid 41 through 46 Processing sheet with id=AA1, first strand: chain 'J' and resid 2 through 5 Processing sheet with id=AA2, first strand: chain 'J' and resid 2 through 5 Processing sheet with id=AA3, first strand: chain 'J' and resid 25 through 29 removed outlier: 6.577A pdb=" N GLU J 25 " --> pdb=" O ASP J 223 " (cutoff:3.500A) removed outlier: 7.437A pdb=" N SER J 225 " --> pdb=" O GLU J 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE J 27 " --> pdb=" O SER J 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL J 199 " --> pdb=" O VAL J 64 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'J' and resid 74 through 79 Processing sheet with id=AA5, first strand: chain 'J' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY J 86 " --> pdb=" O PHE J 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE J 123 " --> pdb=" O GLY J 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR J 124 " --> pdb=" O GLU J 116 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'K' and resid 2 through 5 Processing sheet with id=AA7, first strand: chain 'K' and resid 2 through 5 Processing sheet with id=AA8, first strand: chain 'K' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU K 25 " --> pdb=" O ASP K 223 " (cutoff:3.500A) removed outlier: 7.435A pdb=" N SER K 225 " --> pdb=" O GLU K 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE K 27 " --> pdb=" O SER K 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL K 199 " --> pdb=" O VAL K 64 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'K' and resid 74 through 79 Processing sheet with id=AB1, first strand: chain 'K' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY K 86 " --> pdb=" O PHE K 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE K 123 " --> pdb=" O GLY K 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR K 124 " --> pdb=" O GLU K 116 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'L' and resid 2 through 5 Processing sheet with id=AB3, first strand: chain 'L' and resid 2 through 5 Processing sheet with id=AB4, first strand: chain 'L' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU L 25 " --> pdb=" O ASP L 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER L 225 " --> pdb=" O GLU L 25 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ILE L 27 " --> pdb=" O SER L 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL L 199 " --> pdb=" O VAL L 64 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'L' and resid 74 through 79 Processing sheet with id=AB6, first strand: chain 'L' and resid 84 through 87 removed outlier: 3.544A pdb=" N GLY L 86 " --> pdb=" O PHE L 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE L 123 " --> pdb=" O GLY L 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR L 124 " --> pdb=" O GLU L 116 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'M' and resid 2 through 5 Processing sheet with id=AB8, first strand: chain 'M' and resid 2 through 5 Processing sheet with id=AB9, first strand: chain 'M' and resid 25 through 29 removed outlier: 6.575A pdb=" N GLU M 25 " --> pdb=" O ASP M 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER M 225 " --> pdb=" O GLU M 25 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ILE M 27 " --> pdb=" O SER M 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL M 199 " --> pdb=" O VAL M 64 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'M' and resid 74 through 79 Processing sheet with id=AC2, first strand: chain 'M' and resid 84 through 87 removed outlier: 3.544A pdb=" N GLY M 86 " --> pdb=" O PHE M 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE M 123 " --> pdb=" O GLY M 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR M 124 " --> pdb=" O GLU M 116 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'N' and resid 2 through 5 Processing sheet with id=AC4, first strand: chain 'N' and resid 2 through 5 Processing sheet with id=AC5, first strand: chain 'N' and resid 25 through 29 removed outlier: 6.575A pdb=" N GLU N 25 " --> pdb=" O ASP N 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER N 225 " --> pdb=" O GLU N 25 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ILE N 27 " --> pdb=" O SER N 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL N 199 " --> pdb=" O VAL N 64 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'N' and resid 74 through 79 Processing sheet with id=AC7, first strand: chain 'N' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY N 86 " --> pdb=" O PHE N 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE N 123 " --> pdb=" O GLY N 86 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N THR N 124 " --> pdb=" O GLU N 116 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'O' and resid 2 through 5 Processing sheet with id=AC9, first strand: chain 'O' and resid 2 through 5 Processing sheet with id=AD1, first strand: chain 'O' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU O 25 " --> pdb=" O ASP O 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER O 225 " --> pdb=" O GLU O 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE O 27 " --> pdb=" O SER O 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL O 199 " --> pdb=" O VAL O 64 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'O' and resid 74 through 79 Processing sheet with id=AD3, first strand: chain 'O' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY O 86 " --> pdb=" O PHE O 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE O 123 " --> pdb=" O GLY O 86 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N THR O 124 " --> pdb=" O GLU O 116 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'P' and resid 2 through 5 Processing sheet with id=AD5, first strand: chain 'P' and resid 2 through 5 Processing sheet with id=AD6, first strand: chain 'P' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU P 25 " --> pdb=" O ASP P 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER P 225 " --> pdb=" O GLU P 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE P 27 " --> pdb=" O SER P 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL P 199 " --> pdb=" O VAL P 64 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'P' and resid 74 through 79 Processing sheet with id=AD8, first strand: chain 'P' and resid 84 through 87 removed outlier: 3.544A pdb=" N GLY P 86 " --> pdb=" O PHE P 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE P 123 " --> pdb=" O GLY P 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR P 124 " --> pdb=" O GLU P 116 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'Q' and resid 2 through 5 Processing sheet with id=AE1, first strand: chain 'Q' and resid 2 through 5 Processing sheet with id=AE2, first strand: chain 'Q' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU Q 25 " --> pdb=" O ASP Q 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER Q 225 " --> pdb=" O GLU Q 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE Q 27 " --> pdb=" O SER Q 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL Q 199 " --> pdb=" O VAL Q 64 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'Q' and resid 74 through 79 Processing sheet with id=AE4, first strand: chain 'Q' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY Q 86 " --> pdb=" O PHE Q 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE Q 123 " --> pdb=" O GLY Q 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR Q 124 " --> pdb=" O GLU Q 116 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'R' and resid 2 through 5 Processing sheet with id=AE6, first strand: chain 'R' and resid 2 through 5 Processing sheet with id=AE7, first strand: chain 'R' and resid 25 through 29 removed outlier: 6.575A pdb=" N GLU R 25 " --> pdb=" O ASP R 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER R 225 " --> pdb=" O GLU R 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE R 27 " --> pdb=" O SER R 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL R 199 " --> pdb=" O VAL R 64 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'R' and resid 74 through 79 Processing sheet with id=AE9, first strand: chain 'R' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY R 86 " --> pdb=" O PHE R 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE R 123 " --> pdb=" O GLY R 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR R 124 " --> pdb=" O GLU R 116 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'S' and resid 2 through 5 Processing sheet with id=AF2, first strand: chain 'S' and resid 2 through 5 Processing sheet with id=AF3, first strand: chain 'S' and resid 25 through 29 removed outlier: 6.575A pdb=" N GLU S 25 " --> pdb=" O ASP S 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER S 225 " --> pdb=" O GLU S 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE S 27 " --> pdb=" O SER S 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL S 199 " --> pdb=" O VAL S 64 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'S' and resid 74 through 79 Processing sheet with id=AF5, first strand: chain 'S' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY S 86 " --> pdb=" O PHE S 123 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N PHE S 123 " --> pdb=" O GLY S 86 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N THR S 124 " --> pdb=" O GLU S 116 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'T' and resid 2 through 5 Processing sheet with id=AF7, first strand: chain 'T' and resid 2 through 5 Processing sheet with id=AF8, first strand: chain 'T' and resid 25 through 29 removed outlier: 6.575A pdb=" N GLU T 25 " --> pdb=" O ASP T 223 " (cutoff:3.500A) removed outlier: 7.437A pdb=" N SER T 225 " --> pdb=" O GLU T 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE T 27 " --> pdb=" O SER T 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL T 199 " --> pdb=" O VAL T 64 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'T' and resid 74 through 79 Processing sheet with id=AG1, first strand: chain 'T' and resid 84 through 87 removed outlier: 3.544A pdb=" N GLY T 86 " --> pdb=" O PHE T 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE T 123 " --> pdb=" O GLY T 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR T 124 " --> pdb=" O GLU T 116 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'U' and resid 2 through 5 Processing sheet with id=AG3, first strand: chain 'U' and resid 2 through 5 Processing sheet with id=AG4, first strand: chain 'U' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU U 25 " --> pdb=" O ASP U 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER U 225 " --> pdb=" O GLU U 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE U 27 " --> pdb=" O SER U 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL U 199 " --> pdb=" O VAL U 64 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'U' and resid 74 through 79 Processing sheet with id=AG6, first strand: chain 'U' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY U 86 " --> pdb=" O PHE U 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE U 123 " --> pdb=" O GLY U 86 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N THR U 124 " --> pdb=" O GLU U 116 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'V' and resid 2 through 5 Processing sheet with id=AG8, first strand: chain 'V' and resid 2 through 5 Processing sheet with id=AG9, first strand: chain 'V' and resid 25 through 29 removed outlier: 6.575A pdb=" N GLU V 25 " --> pdb=" O ASP V 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER V 225 " --> pdb=" O GLU V 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE V 27 " --> pdb=" O SER V 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL V 199 " --> pdb=" O VAL V 64 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'V' and resid 74 through 79 Processing sheet with id=AH2, first strand: chain 'V' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY V 86 " --> pdb=" O PHE V 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE V 123 " --> pdb=" O GLY V 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR V 124 " --> pdb=" O GLU V 116 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'W' and resid 2 through 5 Processing sheet with id=AH4, first strand: chain 'W' and resid 2 through 5 Processing sheet with id=AH5, first strand: chain 'W' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU W 25 " --> pdb=" O ASP W 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER W 225 " --> pdb=" O GLU W 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE W 27 " --> pdb=" O SER W 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL W 199 " --> pdb=" O VAL W 64 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'W' and resid 74 through 79 Processing sheet with id=AH7, first strand: chain 'W' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY W 86 " --> pdb=" O PHE W 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE W 123 " --> pdb=" O GLY W 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR W 124 " --> pdb=" O GLU W 116 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'X' and resid 2 through 5 Processing sheet with id=AH9, first strand: chain 'X' and resid 2 through 5 Processing sheet with id=AI1, first strand: chain 'X' and resid 25 through 29 removed outlier: 6.575A pdb=" N GLU X 25 " --> pdb=" O ASP X 223 " (cutoff:3.500A) removed outlier: 7.437A pdb=" N SER X 225 " --> pdb=" O GLU X 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE X 27 " --> pdb=" O SER X 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL X 199 " --> pdb=" O VAL X 64 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'X' and resid 74 through 79 Processing sheet with id=AI3, first strand: chain 'X' and resid 84 through 87 removed outlier: 3.544A pdb=" N GLY X 86 " --> pdb=" O PHE X 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE X 123 " --> pdb=" O GLY X 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR X 124 " --> pdb=" O GLU X 116 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'Y' and resid 2 through 5 Processing sheet with id=AI5, first strand: chain 'Y' and resid 2 through 5 Processing sheet with id=AI6, first strand: chain 'Y' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU Y 25 " --> pdb=" O ASP Y 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER Y 225 " --> pdb=" O GLU Y 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE Y 27 " --> pdb=" O SER Y 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL Y 199 " --> pdb=" O VAL Y 64 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'Y' and resid 74 through 79 Processing sheet with id=AI8, first strand: chain 'Y' and resid 84 through 87 removed outlier: 3.544A pdb=" N GLY Y 86 " --> pdb=" O PHE Y 123 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N PHE Y 123 " --> pdb=" O GLY Y 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR Y 124 " --> pdb=" O GLU Y 116 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'Z' and resid 2 through 5 Processing sheet with id=AJ1, first strand: chain 'Z' and resid 2 through 5 Processing sheet with id=AJ2, first strand: chain 'Z' and resid 25 through 29 removed outlier: 6.575A pdb=" N GLU Z 25 " --> pdb=" O ASP Z 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER Z 225 " --> pdb=" O GLU Z 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE Z 27 " --> pdb=" O SER Z 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL Z 199 " --> pdb=" O VAL Z 64 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'Z' and resid 74 through 79 Processing sheet with id=AJ4, first strand: chain 'Z' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY Z 86 " --> pdb=" O PHE Z 123 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N PHE Z 123 " --> pdb=" O GLY Z 86 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N THR Z 124 " --> pdb=" O GLU Z 116 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'a' and resid 2 through 5 Processing sheet with id=AJ6, first strand: chain 'a' and resid 2 through 5 Processing sheet with id=AJ7, first strand: chain 'a' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU a 25 " --> pdb=" O ASP a 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER a 225 " --> pdb=" O GLU a 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE a 27 " --> pdb=" O SER a 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL a 199 " --> pdb=" O VAL a 64 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'a' and resid 74 through 79 Processing sheet with id=AJ9, first strand: chain 'a' and resid 84 through 87 removed outlier: 3.544A pdb=" N GLY a 86 " --> pdb=" O PHE a 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE a 123 " --> pdb=" O GLY a 86 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N THR a 124 " --> pdb=" O GLU a 116 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'b' and resid 2 through 5 Processing sheet with id=AK2, first strand: chain 'b' and resid 2 through 5 Processing sheet with id=AK3, first strand: chain 'b' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU b 25 " --> pdb=" O ASP b 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER b 225 " --> pdb=" O GLU b 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE b 27 " --> pdb=" O SER b 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL b 199 " --> pdb=" O VAL b 64 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'b' and resid 74 through 79 Processing sheet with id=AK5, first strand: chain 'b' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY b 86 " --> pdb=" O PHE b 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE b 123 " --> pdb=" O GLY b 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR b 124 " --> pdb=" O GLU b 116 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'c' and resid 2 through 5 Processing sheet with id=AK7, first strand: chain 'c' and resid 2 through 5 Processing sheet with id=AK8, first strand: chain 'c' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU c 25 " --> pdb=" O ASP c 223 " (cutoff:3.500A) removed outlier: 7.437A pdb=" N SER c 225 " --> pdb=" O GLU c 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE c 27 " --> pdb=" O SER c 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL c 199 " --> pdb=" O VAL c 64 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'c' and resid 74 through 79 Processing sheet with id=AL1, first strand: chain 'c' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY c 86 " --> pdb=" O PHE c 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE c 123 " --> pdb=" O GLY c 86 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR c 124 " --> pdb=" O GLU c 116 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'd' and resid 2 through 5 Processing sheet with id=AL3, first strand: chain 'd' and resid 2 through 5 Processing sheet with id=AL4, first strand: chain 'd' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU d 25 " --> pdb=" O ASP d 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER d 225 " --> pdb=" O GLU d 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE d 27 " --> pdb=" O SER d 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL d 199 " --> pdb=" O VAL d 64 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'd' and resid 74 through 79 Processing sheet with id=AL6, first strand: chain 'd' and resid 84 through 87 removed outlier: 3.544A pdb=" N GLY d 86 " --> pdb=" O PHE d 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE d 123 " --> pdb=" O GLY d 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR d 124 " --> pdb=" O GLU d 116 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'e' and resid 2 through 5 Processing sheet with id=AL8, first strand: chain 'e' and resid 2 through 5 Processing sheet with id=AL9, first strand: chain 'e' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU e 25 " --> pdb=" O ASP e 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER e 225 " --> pdb=" O GLU e 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE e 27 " --> pdb=" O SER e 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL e 199 " --> pdb=" O VAL e 64 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'e' and resid 74 through 79 Processing sheet with id=AM2, first strand: chain 'e' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY e 86 " --> pdb=" O PHE e 123 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N PHE e 123 " --> pdb=" O GLY e 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR e 124 " --> pdb=" O GLU e 116 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'f' and resid 2 through 5 Processing sheet with id=AM4, first strand: chain 'f' and resid 2 through 5 Processing sheet with id=AM5, first strand: chain 'f' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU f 25 " --> pdb=" O ASP f 223 " (cutoff:3.500A) removed outlier: 7.437A pdb=" N SER f 225 " --> pdb=" O GLU f 25 " (cutoff:3.500A) removed outlier: 6.611A pdb=" N ILE f 27 " --> pdb=" O SER f 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL f 199 " --> pdb=" O VAL f 64 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'f' and resid 74 through 79 Processing sheet with id=AM7, first strand: chain 'f' and resid 84 through 87 removed outlier: 3.544A pdb=" N GLY f 86 " --> pdb=" O PHE f 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE f 123 " --> pdb=" O GLY f 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR f 124 " --> pdb=" O GLU f 116 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'g' and resid 2 through 5 Processing sheet with id=AM9, first strand: chain 'g' and resid 2 through 5 Processing sheet with id=AN1, first strand: chain 'g' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU g 25 " --> pdb=" O ASP g 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER g 225 " --> pdb=" O GLU g 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE g 27 " --> pdb=" O SER g 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL g 199 " --> pdb=" O VAL g 64 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'g' and resid 74 through 79 Processing sheet with id=AN3, first strand: chain 'g' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY g 86 " --> pdb=" O PHE g 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE g 123 " --> pdb=" O GLY g 86 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR g 124 " --> pdb=" O GLU g 116 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'h' and resid 2 through 5 Processing sheet with id=AN5, first strand: chain 'h' and resid 2 through 5 Processing sheet with id=AN6, first strand: chain 'h' and resid 25 through 29 removed outlier: 6.575A pdb=" N GLU h 25 " --> pdb=" O ASP h 223 " (cutoff:3.500A) removed outlier: 7.437A pdb=" N SER h 225 " --> pdb=" O GLU h 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE h 27 " --> pdb=" O SER h 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL h 199 " --> pdb=" O VAL h 64 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'h' and resid 74 through 79 Processing sheet with id=AN8, first strand: chain 'h' and resid 84 through 87 removed outlier: 3.544A pdb=" N GLY h 86 " --> pdb=" O PHE h 123 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N PHE h 123 " --> pdb=" O GLY h 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR h 124 " --> pdb=" O GLU h 116 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'i' and resid 2 through 5 Processing sheet with id=AO1, first strand: chain 'i' and resid 2 through 5 Processing sheet with id=AO2, first strand: chain 'i' and resid 25 through 29 removed outlier: 6.575A pdb=" N GLU i 25 " --> pdb=" O ASP i 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER i 225 " --> pdb=" O GLU i 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE i 27 " --> pdb=" O SER i 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL i 199 " --> pdb=" O VAL i 64 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'i' and resid 74 through 79 Processing sheet with id=AO4, first strand: chain 'i' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY i 86 " --> pdb=" O PHE i 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE i 123 " --> pdb=" O GLY i 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR i 124 " --> pdb=" O GLU i 116 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'j' and resid 2 through 5 Processing sheet with id=AO6, first strand: chain 'j' and resid 2 through 5 Processing sheet with id=AO7, first strand: chain 'j' and resid 25 through 29 removed outlier: 6.575A pdb=" N GLU j 25 " --> pdb=" O ASP j 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER j 225 " --> pdb=" O GLU j 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE j 27 " --> pdb=" O SER j 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL j 199 " --> pdb=" O VAL j 64 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'j' and resid 74 through 79 Processing sheet with id=AO9, first strand: chain 'j' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY j 86 " --> pdb=" O PHE j 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE j 123 " --> pdb=" O GLY j 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR j 124 " --> pdb=" O GLU j 116 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'k' and resid 2 through 5 Processing sheet with id=AP2, first strand: chain 'k' and resid 2 through 5 Processing sheet with id=AP3, first strand: chain 'k' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU k 25 " --> pdb=" O ASP k 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER k 225 " --> pdb=" O GLU k 25 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ILE k 27 " --> pdb=" O SER k 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL k 199 " --> pdb=" O VAL k 64 " (cutoff:3.500A) Processing sheet with id=AP4, first strand: chain 'k' and resid 74 through 79 Processing sheet with id=AP5, first strand: chain 'k' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY k 86 " --> pdb=" O PHE k 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE k 123 " --> pdb=" O GLY k 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR k 124 " --> pdb=" O GLU k 116 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'l' and resid 2 through 5 Processing sheet with id=AP7, first strand: chain 'l' and resid 2 through 5 Processing sheet with id=AP8, first strand: chain 'l' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU l 25 " --> pdb=" O ASP l 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER l 225 " --> pdb=" O GLU l 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE l 27 " --> pdb=" O SER l 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL l 199 " --> pdb=" O VAL l 64 " (cutoff:3.500A) Processing sheet with id=AP9, first strand: chain 'l' and resid 74 through 79 Processing sheet with id=AQ1, first strand: chain 'l' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY l 86 " --> pdb=" O PHE l 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE l 123 " --> pdb=" O GLY l 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR l 124 " --> pdb=" O GLU l 116 " (cutoff:3.500A) Processing sheet with id=AQ2, first strand: chain 'm' and resid 2 through 5 Processing sheet with id=AQ3, first strand: chain 'm' and resid 2 through 5 Processing sheet with id=AQ4, first strand: chain 'm' and resid 25 through 29 removed outlier: 6.575A pdb=" N GLU m 25 " --> pdb=" O ASP m 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER m 225 " --> pdb=" O GLU m 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE m 27 " --> pdb=" O SER m 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL m 199 " --> pdb=" O VAL m 64 " (cutoff:3.500A) Processing sheet with id=AQ5, first strand: chain 'm' and resid 74 through 79 Processing sheet with id=AQ6, first strand: chain 'm' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY m 86 " --> pdb=" O PHE m 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE m 123 " --> pdb=" O GLY m 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR m 124 " --> pdb=" O GLU m 116 " (cutoff:3.500A) Processing sheet with id=AQ7, first strand: chain 'n' and resid 2 through 5 Processing sheet with id=AQ8, first strand: chain 'n' and resid 2 through 5 Processing sheet with id=AQ9, first strand: chain 'n' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU n 25 " --> pdb=" O ASP n 223 " (cutoff:3.500A) removed outlier: 7.437A pdb=" N SER n 225 " --> pdb=" O GLU n 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE n 27 " --> pdb=" O SER n 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL n 199 " --> pdb=" O VAL n 64 " (cutoff:3.500A) Processing sheet with id=AR1, first strand: chain 'n' and resid 74 through 79 Processing sheet with id=AR2, first strand: chain 'n' and resid 84 through 87 removed outlier: 3.544A pdb=" N GLY n 86 " --> pdb=" O PHE n 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE n 123 " --> pdb=" O GLY n 86 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N THR n 124 " --> pdb=" O GLU n 116 " (cutoff:3.500A) Processing sheet with id=AR3, first strand: chain 'o' and resid 2 through 5 Processing sheet with id=AR4, first strand: chain 'o' and resid 2 through 5 Processing sheet with id=AR5, first strand: chain 'o' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU o 25 " --> pdb=" O ASP o 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER o 225 " --> pdb=" O GLU o 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE o 27 " --> pdb=" O SER o 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL o 199 " --> pdb=" O VAL o 64 " (cutoff:3.500A) Processing sheet with id=AR6, first strand: chain 'o' and resid 74 through 79 Processing sheet with id=AR7, first strand: chain 'o' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY o 86 " --> pdb=" O PHE o 123 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N PHE o 123 " --> pdb=" O GLY o 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR o 124 " --> pdb=" O GLU o 116 " (cutoff:3.500A) Processing sheet with id=AR8, first strand: chain 'p' and resid 2 through 5 Processing sheet with id=AR9, first strand: chain 'p' and resid 2 through 5 Processing sheet with id=AS1, first strand: chain 'p' and resid 25 through 29 removed outlier: 6.575A pdb=" N GLU p 25 " --> pdb=" O ASP p 223 " (cutoff:3.500A) removed outlier: 7.437A pdb=" N SER p 225 " --> pdb=" O GLU p 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE p 27 " --> pdb=" O SER p 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL p 199 " --> pdb=" O VAL p 64 " (cutoff:3.500A) Processing sheet with id=AS2, first strand: chain 'p' and resid 74 through 79 Processing sheet with id=AS3, first strand: chain 'p' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY p 86 " --> pdb=" O PHE p 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE p 123 " --> pdb=" O GLY p 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR p 124 " --> pdb=" O GLU p 116 " (cutoff:3.500A) Processing sheet with id=AS4, first strand: chain 'q' and resid 2 through 5 Processing sheet with id=AS5, first strand: chain 'q' and resid 2 through 5 Processing sheet with id=AS6, first strand: chain 'q' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU q 25 " --> pdb=" O ASP q 223 " (cutoff:3.500A) removed outlier: 7.437A pdb=" N SER q 225 " --> pdb=" O GLU q 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE q 27 " --> pdb=" O SER q 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL q 199 " --> pdb=" O VAL q 64 " (cutoff:3.500A) Processing sheet with id=AS7, first strand: chain 'q' and resid 74 through 79 Processing sheet with id=AS8, first strand: chain 'q' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY q 86 " --> pdb=" O PHE q 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE q 123 " --> pdb=" O GLY q 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR q 124 " --> pdb=" O GLU q 116 " (cutoff:3.500A) Processing sheet with id=AS9, first strand: chain 'r' and resid 2 through 5 Processing sheet with id=AT1, first strand: chain 'r' and resid 2 through 5 Processing sheet with id=AT2, first strand: chain 'r' and resid 25 through 29 removed outlier: 6.575A pdb=" N GLU r 25 " --> pdb=" O ASP r 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER r 225 " --> pdb=" O GLU r 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE r 27 " --> pdb=" O SER r 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL r 199 " --> pdb=" O VAL r 64 " (cutoff:3.500A) Processing sheet with id=AT3, first strand: chain 'r' and resid 74 through 79 Processing sheet with id=AT4, first strand: chain 'r' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY r 86 " --> pdb=" O PHE r 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE r 123 " --> pdb=" O GLY r 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR r 124 " --> pdb=" O GLU r 116 " (cutoff:3.500A) Processing sheet with id=AT5, first strand: chain 's' and resid 2 through 5 Processing sheet with id=AT6, first strand: chain 's' and resid 2 through 5 Processing sheet with id=AT7, first strand: chain 's' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU s 25 " --> pdb=" O ASP s 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER s 225 " --> pdb=" O GLU s 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE s 27 " --> pdb=" O SER s 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL s 199 " --> pdb=" O VAL s 64 " (cutoff:3.500A) Processing sheet with id=AT8, first strand: chain 's' and resid 74 through 79 Processing sheet with id=AT9, first strand: chain 's' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY s 86 " --> pdb=" O PHE s 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE s 123 " --> pdb=" O GLY s 86 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N THR s 124 " --> pdb=" O GLU s 116 " (cutoff:3.500A) Processing sheet with id=AU1, first strand: chain 't' and resid 2 through 5 Processing sheet with id=AU2, first strand: chain 't' and resid 2 through 5 Processing sheet with id=AU3, first strand: chain 't' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU t 25 " --> pdb=" O ASP t 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER t 225 " --> pdb=" O GLU t 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE t 27 " --> pdb=" O SER t 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL t 199 " --> pdb=" O VAL t 64 " (cutoff:3.500A) Processing sheet with id=AU4, first strand: chain 't' and resid 74 through 79 Processing sheet with id=AU5, first strand: chain 't' and resid 84 through 87 removed outlier: 3.544A pdb=" N GLY t 86 " --> pdb=" O PHE t 123 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N PHE t 123 " --> pdb=" O GLY t 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR t 124 " --> pdb=" O GLU t 116 " (cutoff:3.500A) Processing sheet with id=AU6, first strand: chain 'u' and resid 2 through 5 Processing sheet with id=AU7, first strand: chain 'u' and resid 2 through 5 Processing sheet with id=AU8, first strand: chain 'u' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU u 25 " --> pdb=" O ASP u 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER u 225 " --> pdb=" O GLU u 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE u 27 " --> pdb=" O SER u 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL u 199 " --> pdb=" O VAL u 64 " (cutoff:3.500A) Processing sheet with id=AU9, first strand: chain 'u' and resid 74 through 79 Processing sheet with id=AV1, first strand: chain 'u' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY u 86 " --> pdb=" O PHE u 123 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N PHE u 123 " --> pdb=" O GLY u 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR u 124 " --> pdb=" O GLU u 116 " (cutoff:3.500A) Processing sheet with id=AV2, first strand: chain 'v' and resid 2 through 5 Processing sheet with id=AV3, first strand: chain 'v' and resid 2 through 5 Processing sheet with id=AV4, first strand: chain 'v' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU v 25 " --> pdb=" O ASP v 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER v 225 " --> pdb=" O GLU v 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE v 27 " --> pdb=" O SER v 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL v 199 " --> pdb=" O VAL v 64 " (cutoff:3.500A) Processing sheet with id=AV5, first strand: chain 'v' and resid 74 through 79 Processing sheet with id=AV6, first strand: chain 'v' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY v 86 " --> pdb=" O PHE v 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE v 123 " --> pdb=" O GLY v 86 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N THR v 124 " --> pdb=" O GLU v 116 " (cutoff:3.500A) Processing sheet with id=AV7, first strand: chain 'w' and resid 2 through 5 Processing sheet with id=AV8, first strand: chain 'w' and resid 2 through 5 Processing sheet with id=AV9, first strand: chain 'w' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU w 25 " --> pdb=" O ASP w 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER w 225 " --> pdb=" O GLU w 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE w 27 " --> pdb=" O SER w 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL w 199 " --> pdb=" O VAL w 64 " (cutoff:3.500A) Processing sheet with id=AW1, first strand: chain 'w' and resid 74 through 79 Processing sheet with id=AW2, first strand: chain 'w' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY w 86 " --> pdb=" O PHE w 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE w 123 " --> pdb=" O GLY w 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR w 124 " --> pdb=" O GLU w 116 " (cutoff:3.500A) Processing sheet with id=AW3, first strand: chain 'x' and resid 2 through 5 Processing sheet with id=AW4, first strand: chain 'x' and resid 2 through 5 Processing sheet with id=AW5, first strand: chain 'x' and resid 25 through 29 removed outlier: 6.575A pdb=" N GLU x 25 " --> pdb=" O ASP x 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER x 225 " --> pdb=" O GLU x 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE x 27 " --> pdb=" O SER x 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL x 199 " --> pdb=" O VAL x 64 " (cutoff:3.500A) Processing sheet with id=AW6, first strand: chain 'x' and resid 74 through 79 Processing sheet with id=AW7, first strand: chain 'x' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY x 86 " --> pdb=" O PHE x 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE x 123 " --> pdb=" O GLY x 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR x 124 " --> pdb=" O GLU x 116 " (cutoff:3.500A) Processing sheet with id=AW8, first strand: chain 'y' and resid 2 through 5 Processing sheet with id=AW9, first strand: chain 'y' and resid 2 through 5 Processing sheet with id=AX1, first strand: chain 'y' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU y 25 " --> pdb=" O ASP y 223 " (cutoff:3.500A) removed outlier: 7.435A pdb=" N SER y 225 " --> pdb=" O GLU y 25 " (cutoff:3.500A) removed outlier: 6.611A pdb=" N ILE y 27 " --> pdb=" O SER y 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL y 199 " --> pdb=" O VAL y 64 " (cutoff:3.500A) Processing sheet with id=AX2, first strand: chain 'y' and resid 74 through 79 Processing sheet with id=AX3, first strand: chain 'y' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY y 86 " --> pdb=" O PHE y 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE y 123 " --> pdb=" O GLY y 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR y 124 " --> pdb=" O GLU y 116 " (cutoff:3.500A) Processing sheet with id=AX4, first strand: chain 'z' and resid 2 through 5 Processing sheet with id=AX5, first strand: chain 'z' and resid 2 through 5 Processing sheet with id=AX6, first strand: chain 'z' and resid 25 through 29 removed outlier: 6.575A pdb=" N GLU z 25 " --> pdb=" O ASP z 223 " (cutoff:3.500A) removed outlier: 7.437A pdb=" N SER z 225 " --> pdb=" O GLU z 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE z 27 " --> pdb=" O SER z 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL z 199 " --> pdb=" O VAL z 64 " (cutoff:3.500A) Processing sheet with id=AX7, first strand: chain 'z' and resid 74 through 79 Processing sheet with id=AX8, first strand: chain 'z' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY z 86 " --> pdb=" O PHE z 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE z 123 " --> pdb=" O GLY z 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR z 124 " --> pdb=" O GLU z 116 " (cutoff:3.500A) Processing sheet with id=AX9, first strand: chain '1' and resid 2 through 5 Processing sheet with id=AY1, first strand: chain '1' and resid 2 through 5 Processing sheet with id=AY2, first strand: chain '1' and resid 25 through 29 removed outlier: 6.575A pdb=" N GLU 1 25 " --> pdb=" O ASP 1 223 " (cutoff:3.500A) removed outlier: 7.437A pdb=" N SER 1 225 " --> pdb=" O GLU 1 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE 1 27 " --> pdb=" O SER 1 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL 1 199 " --> pdb=" O VAL 1 64 " (cutoff:3.500A) Processing sheet with id=AY3, first strand: chain '1' and resid 74 through 79 Processing sheet with id=AY4, first strand: chain '1' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY 1 86 " --> pdb=" O PHE 1 123 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N PHE 1 123 " --> pdb=" O GLY 1 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR 1 124 " --> pdb=" O GLU 1 116 " (cutoff:3.500A) Processing sheet with id=AY5, first strand: chain '2' and resid 2 through 5 Processing sheet with id=AY6, first strand: chain '2' and resid 2 through 5 Processing sheet with id=AY7, first strand: chain '2' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU 2 25 " --> pdb=" O ASP 2 223 " (cutoff:3.500A) removed outlier: 7.435A pdb=" N SER 2 225 " --> pdb=" O GLU 2 25 " (cutoff:3.500A) removed outlier: 6.611A pdb=" N ILE 2 27 " --> pdb=" O SER 2 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL 2 199 " --> pdb=" O VAL 2 64 " (cutoff:3.500A) Processing sheet with id=AY8, first strand: chain '2' and resid 74 through 79 Processing sheet with id=AY9, first strand: chain '2' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY 2 86 " --> pdb=" O PHE 2 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE 2 123 " --> pdb=" O GLY 2 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR 2 124 " --> pdb=" O GLU 2 116 " (cutoff:3.500A) Processing sheet with id=AZ1, first strand: chain '3' and resid 2 through 5 Processing sheet with id=AZ2, first strand: chain '3' and resid 2 through 5 Processing sheet with id=AZ3, first strand: chain '3' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU 3 25 " --> pdb=" O ASP 3 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER 3 225 " --> pdb=" O GLU 3 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE 3 27 " --> pdb=" O SER 3 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL 3 199 " --> pdb=" O VAL 3 64 " (cutoff:3.500A) Processing sheet with id=AZ4, first strand: chain '3' and resid 74 through 79 Processing sheet with id=AZ5, first strand: chain '3' and resid 84 through 87 removed outlier: 3.544A pdb=" N GLY 3 86 " --> pdb=" O PHE 3 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE 3 123 " --> pdb=" O GLY 3 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR 3 124 " --> pdb=" O GLU 3 116 " (cutoff:3.500A) Processing sheet with id=AZ6, first strand: chain '4' and resid 2 through 5 Processing sheet with id=AZ7, first strand: chain '4' and resid 2 through 5 Processing sheet with id=AZ8, first strand: chain '4' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU 4 25 " --> pdb=" O ASP 4 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER 4 225 " --> pdb=" O GLU 4 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE 4 27 " --> pdb=" O SER 4 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL 4 199 " --> pdb=" O VAL 4 64 " (cutoff:3.500A) Processing sheet with id=AZ9, first strand: chain '4' and resid 74 through 79 Processing sheet with id=BA1, first strand: chain '4' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY 4 86 " --> pdb=" O PHE 4 123 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N PHE 4 123 " --> pdb=" O GLY 4 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR 4 124 " --> pdb=" O GLU 4 116 " (cutoff:3.500A) Processing sheet with id=BA2, first strand: chain '5' and resid 2 through 5 Processing sheet with id=BA3, first strand: chain '5' and resid 2 through 5 Processing sheet with id=BA4, first strand: chain '5' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU 5 25 " --> pdb=" O ASP 5 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER 5 225 " --> pdb=" O GLU 5 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE 5 27 " --> pdb=" O SER 5 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL 5 199 " --> pdb=" O VAL 5 64 " (cutoff:3.500A) Processing sheet with id=BA5, first strand: chain '5' and resid 74 through 79 Processing sheet with id=BA6, first strand: chain '5' and resid 84 through 87 removed outlier: 3.544A pdb=" N GLY 5 86 " --> pdb=" O PHE 5 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE 5 123 " --> pdb=" O GLY 5 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR 5 124 " --> pdb=" O GLU 5 116 " (cutoff:3.500A) Processing sheet with id=BA7, first strand: chain '6' and resid 2 through 5 Processing sheet with id=BA8, first strand: chain '6' and resid 2 through 5 Processing sheet with id=BA9, first strand: chain '6' and resid 25 through 29 removed outlier: 6.575A pdb=" N GLU 6 25 " --> pdb=" O ASP 6 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER 6 225 " --> pdb=" O GLU 6 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE 6 27 " --> pdb=" O SER 6 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL 6 199 " --> pdb=" O VAL 6 64 " (cutoff:3.500A) Processing sheet with id=BB1, first strand: chain '6' and resid 74 through 79 Processing sheet with id=BB2, first strand: chain '6' and resid 84 through 87 removed outlier: 3.544A pdb=" N GLY 6 86 " --> pdb=" O PHE 6 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE 6 123 " --> pdb=" O GLY 6 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR 6 124 " --> pdb=" O GLU 6 116 " (cutoff:3.500A) Processing sheet with id=BB3, first strand: chain '7' and resid 2 through 5 Processing sheet with id=BB4, first strand: chain '7' and resid 2 through 5 Processing sheet with id=BB5, first strand: chain '7' and resid 25 through 29 removed outlier: 6.575A pdb=" N GLU 7 25 " --> pdb=" O ASP 7 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER 7 225 " --> pdb=" O GLU 7 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE 7 27 " --> pdb=" O SER 7 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL 7 199 " --> pdb=" O VAL 7 64 " (cutoff:3.500A) Processing sheet with id=BB6, first strand: chain '7' and resid 74 through 79 Processing sheet with id=BB7, first strand: chain '7' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY 7 86 " --> pdb=" O PHE 7 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE 7 123 " --> pdb=" O GLY 7 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR 7 124 " --> pdb=" O GLU 7 116 " (cutoff:3.500A) Processing sheet with id=BB8, first strand: chain '8' and resid 2 through 5 Processing sheet with id=BB9, first strand: chain '8' and resid 2 through 5 Processing sheet with id=BC1, first strand: chain '8' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU 8 25 " --> pdb=" O ASP 8 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER 8 225 " --> pdb=" O GLU 8 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE 8 27 " --> pdb=" O SER 8 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL 8 199 " --> pdb=" O VAL 8 64 " (cutoff:3.500A) Processing sheet with id=BC2, first strand: chain '8' and resid 74 through 79 Processing sheet with id=BC3, first strand: chain '8' and resid 84 through 87 removed outlier: 3.544A pdb=" N GLY 8 86 " --> pdb=" O PHE 8 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE 8 123 " --> pdb=" O GLY 8 86 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR 8 124 " --> pdb=" O GLU 8 116 " (cutoff:3.500A) Processing sheet with id=BC4, first strand: chain '9' and resid 2 through 5 Processing sheet with id=BC5, first strand: chain '9' and resid 2 through 5 Processing sheet with id=BC6, first strand: chain '9' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU 9 25 " --> pdb=" O ASP 9 223 " (cutoff:3.500A) removed outlier: 7.437A pdb=" N SER 9 225 " --> pdb=" O GLU 9 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE 9 27 " --> pdb=" O SER 9 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL 9 199 " --> pdb=" O VAL 9 64 " (cutoff:3.500A) Processing sheet with id=BC7, first strand: chain '9' and resid 74 through 79 Processing sheet with id=BC8, first strand: chain '9' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY 9 86 " --> pdb=" O PHE 9 123 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N PHE 9 123 " --> pdb=" O GLY 9 86 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N THR 9 124 " --> pdb=" O GLU 9 116 " (cutoff:3.500A) Processing sheet with id=BC9, first strand: chain '0' and resid 2 through 5 Processing sheet with id=BD1, first strand: chain '0' and resid 2 through 5 Processing sheet with id=BD2, first strand: chain '0' and resid 25 through 29 removed outlier: 6.575A pdb=" N GLU 0 25 " --> pdb=" O ASP 0 223 " (cutoff:3.500A) removed outlier: 7.437A pdb=" N SER 0 225 " --> pdb=" O GLU 0 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE 0 27 " --> pdb=" O SER 0 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL 0 199 " --> pdb=" O VAL 0 64 " (cutoff:3.500A) Processing sheet with id=BD3, first strand: chain '0' and resid 74 through 79 Processing sheet with id=BD4, first strand: chain '0' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY 0 86 " --> pdb=" O PHE 0 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE 0 123 " --> pdb=" O GLY 0 86 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR 0 124 " --> pdb=" O GLU 0 116 " (cutoff:3.500A) Processing sheet with id=BD5, first strand: chain '0A' and resid 2 through 5 Processing sheet with id=BD6, first strand: chain '0A' and resid 2 through 5 Processing sheet with id=BD7, first strand: chain '0A' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU0A 25 " --> pdb=" O ASP0A 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER0A 225 " --> pdb=" O GLU0A 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE0A 27 " --> pdb=" O SER0A 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL0A 199 " --> pdb=" O VAL0A 64 " (cutoff:3.500A) Processing sheet with id=BD8, first strand: chain '0A' and resid 74 through 79 Processing sheet with id=BD9, first strand: chain '0A' and resid 84 through 87 removed outlier: 3.544A pdb=" N GLY0A 86 " --> pdb=" O PHE0A 123 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N PHE0A 123 " --> pdb=" O GLY0A 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR0A 124 " --> pdb=" O GLU0A 116 " (cutoff:3.500A) Processing sheet with id=BE1, first strand: chain '0B' and resid 2 through 5 Processing sheet with id=BE2, first strand: chain '0B' and resid 2 through 5 Processing sheet with id=BE3, first strand: chain '0B' and resid 25 through 29 removed outlier: 6.575A pdb=" N GLU0B 25 " --> pdb=" O ASP0B 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER0B 225 " --> pdb=" O GLU0B 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE0B 27 " --> pdb=" O SER0B 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL0B 199 " --> pdb=" O VAL0B 64 " (cutoff:3.500A) Processing sheet with id=BE4, first strand: chain '0B' and resid 74 through 79 Processing sheet with id=BE5, first strand: chain '0B' and resid 84 through 87 removed outlier: 3.544A pdb=" N GLY0B 86 " --> pdb=" O PHE0B 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE0B 123 " --> pdb=" O GLY0B 86 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N THR0B 124 " --> pdb=" O GLU0B 116 " (cutoff:3.500A) Processing sheet with id=BE6, first strand: chain '0C' and resid 2 through 5 Processing sheet with id=BE7, first strand: chain '0C' and resid 2 through 5 Processing sheet with id=BE8, first strand: chain '0C' and resid 25 through 29 removed outlier: 6.575A pdb=" N GLU0C 25 " --> pdb=" O ASP0C 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER0C 225 " --> pdb=" O GLU0C 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE0C 27 " --> pdb=" O SER0C 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL0C 199 " --> pdb=" O VAL0C 64 " (cutoff:3.500A) Processing sheet with id=BE9, first strand: chain '0C' and resid 74 through 79 Processing sheet with id=BF1, first strand: chain '0C' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY0C 86 " --> pdb=" O PHE0C 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE0C 123 " --> pdb=" O GLY0C 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR0C 124 " --> pdb=" O GLU0C 116 " (cutoff:3.500A) Processing sheet with id=BF2, first strand: chain '0D' and resid 2 through 5 Processing sheet with id=BF3, first strand: chain '0D' and resid 2 through 5 Processing sheet with id=BF4, first strand: chain '0D' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU0D 25 " --> pdb=" O ASP0D 223 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N SER0D 225 " --> pdb=" O GLU0D 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE0D 27 " --> pdb=" O SER0D 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL0D 199 " --> pdb=" O VAL0D 64 " (cutoff:3.500A) Processing sheet with id=BF5, first strand: chain '0D' and resid 74 through 79 Processing sheet with id=BF6, first strand: chain '0D' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY0D 86 " --> pdb=" O PHE0D 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE0D 123 " --> pdb=" O GLY0D 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR0D 124 " --> pdb=" O GLU0D 116 " (cutoff:3.500A) Processing sheet with id=BF7, first strand: chain '0E' and resid 2 through 5 Processing sheet with id=BF8, first strand: chain '0E' and resid 2 through 5 Processing sheet with id=BF9, first strand: chain '0E' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU0E 25 " --> pdb=" O ASP0E 223 " (cutoff:3.500A) removed outlier: 7.435A pdb=" N SER0E 225 " --> pdb=" O GLU0E 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE0E 27 " --> pdb=" O SER0E 225 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VAL0E 199 " --> pdb=" O VAL0E 64 " (cutoff:3.500A) Processing sheet with id=BG1, first strand: chain '0E' and resid 74 through 79 Processing sheet with id=BG2, first strand: chain '0E' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY0E 86 " --> pdb=" O PHE0E 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE0E 123 " --> pdb=" O GLY0E 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR0E 124 " --> pdb=" O GLU0E 116 " (cutoff:3.500A) Processing sheet with id=BG3, first strand: chain '0F' and resid 2 through 5 Processing sheet with id=BG4, first strand: chain '0F' and resid 2 through 5 Processing sheet with id=BG5, first strand: chain '0F' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU0F 25 " --> pdb=" O ASP0F 223 " (cutoff:3.500A) removed outlier: 7.437A pdb=" N SER0F 225 " --> pdb=" O GLU0F 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE0F 27 " --> pdb=" O SER0F 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL0F 199 " --> pdb=" O VAL0F 64 " (cutoff:3.500A) Processing sheet with id=BG6, first strand: chain '0F' and resid 74 through 79 Processing sheet with id=BG7, first strand: chain '0F' and resid 84 through 87 removed outlier: 3.545A pdb=" N GLY0F 86 " --> pdb=" O PHE0F 123 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N PHE0F 123 " --> pdb=" O GLY0F 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR0F 124 " --> pdb=" O GLU0F 116 " (cutoff:3.500A) Processing sheet with id=BG8, first strand: chain '0G' and resid 2 through 5 Processing sheet with id=BG9, first strand: chain '0G' and resid 2 through 5 Processing sheet with id=BH1, first strand: chain '0G' and resid 25 through 29 removed outlier: 6.576A pdb=" N GLU0G 25 " --> pdb=" O ASP0G 223 " (cutoff:3.500A) removed outlier: 7.437A pdb=" N SER0G 225 " --> pdb=" O GLU0G 25 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE0G 27 " --> pdb=" O SER0G 225 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N VAL0G 199 " --> pdb=" O VAL0G 64 " (cutoff:3.500A) Processing sheet with id=BH2, first strand: chain '0G' and resid 74 through 79 Processing sheet with id=BH3, first strand: chain '0G' and resid 84 through 87 removed outlier: 3.544A pdb=" N GLY0G 86 " --> pdb=" O PHE0G 123 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE0G 123 " --> pdb=" O GLY0G 86 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR0G 124 " --> pdb=" O GLU0G 116 " (cutoff:3.500A) 3720 hydrogen bonds defined for protein. 9900 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: 64.10 Time building geometry restraints manager: 33.68 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 33167 1.34 - 1.47: 26245 1.47 - 1.60: 43368 1.60 - 1.72: 0 1.72 - 1.85: 600 Bond restraints: 103380 Sorted by residual: bond pdb=" CB CYS j 229 " pdb=" SG CYS j 229 " ideal model delta sigma weight residual 1.808 1.741 0.067 3.30e-02 9.18e+02 4.06e+00 bond pdb=" CB CYS0F 229 " pdb=" SG CYS0F 229 " ideal model delta sigma weight residual 1.808 1.742 0.066 3.30e-02 9.18e+02 4.06e+00 bond pdb=" CB CYS 5 229 " pdb=" SG CYS 5 229 " ideal model delta sigma weight residual 1.808 1.742 0.066 3.30e-02 9.18e+02 4.04e+00 bond pdb=" CB CYS K 229 " pdb=" SG CYS K 229 " ideal model delta sigma weight residual 1.808 1.742 0.066 3.30e-02 9.18e+02 4.03e+00 bond pdb=" CB CYS X 229 " pdb=" SG CYS X 229 " ideal model delta sigma weight residual 1.808 1.742 0.066 3.30e-02 9.18e+02 4.02e+00 ... (remaining 103375 not shown) Histogram of bond angle deviations from ideal: 100.40 - 107.11: 5196 107.11 - 113.83: 55780 113.83 - 120.54: 37664 120.54 - 127.26: 41520 127.26 - 133.98: 1140 Bond angle restraints: 141300 Sorted by residual: angle pdb=" CB GLN X 99 " pdb=" CG GLN X 99 " pdb=" CD GLN X 99 " ideal model delta sigma weight residual 112.60 120.01 -7.41 1.70e+00 3.46e-01 1.90e+01 angle pdb=" CB GLN v 99 " pdb=" CG GLN v 99 " pdb=" CD GLN v 99 " ideal model delta sigma weight residual 112.60 120.01 -7.41 1.70e+00 3.46e-01 1.90e+01 angle pdb=" CB GLN l 99 " pdb=" CG GLN l 99 " pdb=" CD GLN l 99 " ideal model delta sigma weight residual 112.60 120.01 -7.41 1.70e+00 3.46e-01 1.90e+01 angle pdb=" CB GLN L 99 " pdb=" CG GLN L 99 " pdb=" CD GLN L 99 " ideal model delta sigma weight residual 112.60 120.01 -7.41 1.70e+00 3.46e-01 1.90e+01 angle pdb=" CB GLN t 99 " pdb=" CG GLN t 99 " pdb=" CD GLN t 99 " ideal model delta sigma weight residual 112.60 120.00 -7.40 1.70e+00 3.46e-01 1.90e+01 ... (remaining 141295 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.61: 53677 17.61 - 35.22: 4855 35.22 - 52.83: 1994 52.83 - 70.44: 389 70.44 - 88.05: 120 Dihedral angle restraints: 61035 sinusoidal: 23295 harmonic: 37740 Sorted by residual: dihedral pdb=" CB CYS V 22 " pdb=" SG CYS V 22 " pdb=" SG CYS k 211 " pdb=" CB CYS k 211 " ideal model delta sinusoidal sigma weight residual 93.00 154.34 -61.34 1 1.00e+01 1.00e-02 5.00e+01 dihedral pdb=" CB CYS S 22 " pdb=" SG CYS S 22 " pdb=" SG CYS h 211 " pdb=" CB CYS h 211 " ideal model delta sinusoidal sigma weight residual 93.00 154.34 -61.34 1 1.00e+01 1.00e-02 5.00e+01 dihedral pdb=" CB CYS M 22 " pdb=" SG CYS M 22 " pdb=" SG CYS b 211 " pdb=" CB CYS b 211 " ideal model delta sinusoidal sigma weight residual 93.00 154.27 -61.27 1 1.00e+01 1.00e-02 4.99e+01 ... (remaining 61032 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.038: 8586 0.038 - 0.076: 4093 0.076 - 0.113: 2535 0.113 - 0.151: 386 0.151 - 0.189: 180 Chirality restraints: 15780 Sorted by residual: chirality pdb=" CA PRO a 163 " pdb=" N PRO a 163 " pdb=" C PRO a 163 " pdb=" CB PRO a 163 " both_signs ideal model delta sigma weight residual False 2.72 2.53 0.19 2.00e-01 2.50e+01 8.94e-01 chirality pdb=" CA PRO b 163 " pdb=" N PRO b 163 " pdb=" C PRO b 163 " pdb=" CB PRO b 163 " both_signs ideal model delta sigma weight residual False 2.72 2.53 0.19 2.00e-01 2.50e+01 8.87e-01 chirality pdb=" CA PRO Y 163 " pdb=" N PRO Y 163 " pdb=" C PRO Y 163 " pdb=" CB PRO Y 163 " both_signs ideal model delta sigma weight residual False 2.72 2.53 0.19 2.00e-01 2.50e+01 8.87e-01 ... (remaining 15777 not shown) Planarity restraints: 18780 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LEU g 159 " -0.037 5.00e-02 4.00e+02 5.68e-02 5.16e+00 pdb=" N PRO g 160 " 0.098 5.00e-02 4.00e+02 pdb=" CA PRO g 160 " -0.030 5.00e-02 4.00e+02 pdb=" CD PRO g 160 " -0.031 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU0B 159 " -0.037 5.00e-02 4.00e+02 5.67e-02 5.15e+00 pdb=" N PRO0B 160 " 0.098 5.00e-02 4.00e+02 pdb=" CA PRO0B 160 " -0.030 5.00e-02 4.00e+02 pdb=" CD PRO0B 160 " -0.031 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU K 159 " 0.037 5.00e-02 4.00e+02 5.67e-02 5.15e+00 pdb=" N PRO K 160 " -0.098 5.00e-02 4.00e+02 pdb=" CA PRO K 160 " 0.030 5.00e-02 4.00e+02 pdb=" CD PRO K 160 " 0.031 5.00e-02 4.00e+02 ... (remaining 18777 not shown) Histogram of nonbonded interaction distances: 2.09 - 2.65: 3240 2.65 - 3.22: 86643 3.22 - 3.78: 149943 3.78 - 4.34: 199932 4.34 - 4.90: 346770 Nonbonded interactions: 786528 Sorted by model distance: nonbonded pdb=" O ALA p 172 " pdb=" NH1 ARG p 175 " model vdw 2.093 2.520 nonbonded pdb=" O ALA0G 172 " pdb=" NH1 ARG0G 175 " model vdw 2.093 2.520 nonbonded pdb=" O ALA0F 172 " pdb=" NH1 ARG0F 175 " model vdw 2.094 2.520 nonbonded pdb=" O ALA O 172 " pdb=" NH1 ARG O 175 " model vdw 2.094 2.520 nonbonded pdb=" O ALA v 172 " pdb=" NH1 ARG v 175 " model vdw 2.094 2.520 ... (remaining 786523 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 '0A' selection = chain '0B' selection = chain '0C' selection = chain '0D' selection = chain '0E' selection = chain '0F' selection = chain '0G' 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 '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' selection = chain 'y' selection = chain 'z' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 7.360 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: 0.110 Extract box with map and model: 21.520 Check model and map are aligned: 1.150 Set scattering table: 0.750 Process input model: 235.140 Find NCS groups from input model: 6.150 Set up NCS constraints: 1.500 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:11.750 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 285.450 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8271 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.067 103380 Z= 0.573 Angle : 1.002 8.124 141300 Z= 0.579 Chirality : 0.056 0.189 15780 Planarity : 0.007 0.057 18780 Dihedral : 16.486 88.049 36540 Min Nonbonded Distance : 2.093 Molprobity Statistics. All-atom Clashscore : 9.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.33 % Favored : 89.67 % Rotamer: Outliers : 16.67 % Allowed : 10.63 % Favored : 72.71 % 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: -3.32 (0.07), residues: 13140 helix: None (None), residues: 0 sheet: -1.32 (0.06), residues: 6720 loop : -3.24 (0.07), residues: 6420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP V 44 HIS 0.005 0.002 HIS o 218 PHE 0.015 0.002 PHE c 216 TYR 0.007 0.002 TYR 4 222 ARG 0.006 0.001 ARG Y 180 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4586 residues out of total 11160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1860 poor density : 2726 time to evaluate : 8.660 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: J 7 ASP cc_start: 0.8317 (OUTLIER) cc_final: 0.7945 (p0) REVERT: J 49 ARG cc_start: 0.8068 (mtm180) cc_final: 0.7018 (mmm-85) REVERT: J 62 ASP cc_start: 0.7628 (m-30) cc_final: 0.7404 (m-30) REVERT: J 72 SER cc_start: 0.8764 (OUTLIER) cc_final: 0.8536 (m) REVERT: J 98 GLU cc_start: 0.6769 (pm20) cc_final: 0.6095 (tp30) REVERT: J 103 GLU cc_start: 0.8031 (tt0) cc_final: 0.7752 (mt-10) REVERT: J 152 VAL cc_start: 0.7602 (OUTLIER) cc_final: 0.7297 (t) REVERT: K 7 ASP cc_start: 0.8541 (OUTLIER) cc_final: 0.8306 (p0) REVERT: K 49 ARG cc_start: 0.8062 (mtm180) cc_final: 0.7050 (mtp180) REVERT: K 62 ASP cc_start: 0.7731 (m-30) cc_final: 0.7517 (m-30) REVERT: K 72 SER cc_start: 0.8797 (OUTLIER) cc_final: 0.8561 (m) REVERT: K 98 GLU cc_start: 0.6751 (pm20) cc_final: 0.6042 (tp30) REVERT: K 111 SER cc_start: 0.8605 (m) cc_final: 0.8162 (p) REVERT: L 7 ASP cc_start: 0.8422 (OUTLIER) cc_final: 0.8150 (p0) REVERT: L 21 SER cc_start: 0.7790 (OUTLIER) cc_final: 0.7553 (p) REVERT: L 49 ARG cc_start: 0.7940 (mtm180) cc_final: 0.7224 (mtp180) REVERT: L 72 SER cc_start: 0.8878 (OUTLIER) cc_final: 0.8604 (m) REVERT: L 98 GLU cc_start: 0.6817 (pm20) cc_final: 0.6024 (tp30) REVERT: L 111 SER cc_start: 0.8808 (m) cc_final: 0.8278 (p) REVERT: L 152 VAL cc_start: 0.7435 (OUTLIER) cc_final: 0.7191 (t) REVERT: M 7 ASP cc_start: 0.8404 (OUTLIER) cc_final: 0.8104 (p0) REVERT: M 21 SER cc_start: 0.7868 (OUTLIER) cc_final: 0.7667 (p) REVERT: M 49 ARG cc_start: 0.8088 (mtm180) cc_final: 0.7160 (mtp180) REVERT: M 98 GLU cc_start: 0.6538 (pm20) cc_final: 0.6084 (tp30) REVERT: M 221 CYS cc_start: 0.7578 (OUTLIER) cc_final: 0.7108 (p) REVERT: N 1 MET cc_start: 0.8699 (ttm) cc_final: 0.8215 (ttp) REVERT: N 7 ASP cc_start: 0.8489 (OUTLIER) cc_final: 0.8150 (p0) REVERT: N 21 SER cc_start: 0.7730 (OUTLIER) cc_final: 0.7484 (p) REVERT: N 49 ARG cc_start: 0.8117 (mtm180) cc_final: 0.7050 (mmm-85) REVERT: N 98 GLU cc_start: 0.6544 (pm20) cc_final: 0.6174 (tp30) REVERT: N 221 CYS cc_start: 0.7617 (OUTLIER) cc_final: 0.7246 (p) REVERT: O 7 ASP cc_start: 0.8430 (OUTLIER) cc_final: 0.7962 (p0) REVERT: O 21 SER cc_start: 0.7817 (OUTLIER) cc_final: 0.7610 (p) REVERT: O 49 ARG cc_start: 0.8110 (mtm180) cc_final: 0.7161 (mmm-85) REVERT: O 98 GLU cc_start: 0.6705 (pm20) cc_final: 0.6136 (tp30) REVERT: P 7 ASP cc_start: 0.8347 (OUTLIER) cc_final: 0.7972 (p0) REVERT: P 49 ARG cc_start: 0.8222 (mtm180) cc_final: 0.7228 (mmm-85) REVERT: P 72 SER cc_start: 0.8790 (OUTLIER) cc_final: 0.8439 (m) REVERT: P 98 GLU cc_start: 0.6630 (pm20) cc_final: 0.6115 (tp30) REVERT: P 221 CYS cc_start: 0.7347 (OUTLIER) cc_final: 0.6845 (p) REVERT: Q 7 ASP cc_start: 0.8456 (OUTLIER) cc_final: 0.8131 (p0) REVERT: Q 21 SER cc_start: 0.7949 (OUTLIER) cc_final: 0.7700 (p) REVERT: Q 49 ARG cc_start: 0.8115 (mtm180) cc_final: 0.7128 (mmt180) REVERT: Q 62 ASP cc_start: 0.7565 (m-30) cc_final: 0.6919 (m-30) REVERT: Q 98 GLU cc_start: 0.6557 (pm20) cc_final: 0.6036 (tp30) REVERT: Q 111 SER cc_start: 0.8535 (m) cc_final: 0.8009 (p) REVERT: R 1 MET cc_start: 0.8686 (ttm) cc_final: 0.8330 (ttp) REVERT: R 7 ASP cc_start: 0.8315 (OUTLIER) cc_final: 0.7902 (p0) REVERT: R 49 ARG cc_start: 0.8089 (mtm180) cc_final: 0.7224 (mtp180) REVERT: R 72 SER cc_start: 0.8720 (OUTLIER) cc_final: 0.8426 (m) REVERT: R 98 GLU cc_start: 0.6386 (pm20) cc_final: 0.5993 (tp30) REVERT: R 103 GLU cc_start: 0.7957 (tt0) cc_final: 0.7754 (mt-10) REVERT: S 49 ARG cc_start: 0.7828 (mtm180) cc_final: 0.6862 (mmm-85) REVERT: S 98 GLU cc_start: 0.6545 (pm20) cc_final: 0.6129 (tp30) REVERT: T 7 ASP cc_start: 0.8550 (OUTLIER) cc_final: 0.8270 (p0) REVERT: T 21 SER cc_start: 0.7858 (OUTLIER) cc_final: 0.7578 (p) REVERT: T 49 ARG cc_start: 0.7993 (mtm180) cc_final: 0.7109 (mmm-85) REVERT: T 98 GLU cc_start: 0.6718 (pm20) cc_final: 0.6132 (tp30) REVERT: T 221 CYS cc_start: 0.7464 (OUTLIER) cc_final: 0.6910 (p) REVERT: U 7 ASP cc_start: 0.8450 (OUTLIER) cc_final: 0.8135 (p0) REVERT: U 21 SER cc_start: 0.7765 (OUTLIER) cc_final: 0.7526 (p) REVERT: U 49 ARG cc_start: 0.7961 (mtm180) cc_final: 0.7306 (mtp180) REVERT: U 72 SER cc_start: 0.8690 (OUTLIER) cc_final: 0.8480 (m) REVERT: U 98 GLU cc_start: 0.6768 (pm20) cc_final: 0.6133 (tp30) REVERT: U 114 VAL cc_start: 0.9173 (OUTLIER) cc_final: 0.8949 (p) REVERT: V 49 ARG cc_start: 0.8007 (mtm180) cc_final: 0.7010 (mmm-85) REVERT: V 72 SER cc_start: 0.8795 (OUTLIER) cc_final: 0.8501 (m) REVERT: V 98 GLU cc_start: 0.6484 (pm20) cc_final: 0.6022 (tp30) REVERT: V 111 SER cc_start: 0.8541 (m) cc_final: 0.8316 (m) REVERT: V 221 CYS cc_start: 0.7553 (OUTLIER) cc_final: 0.6999 (p) REVERT: W 7 ASP cc_start: 0.8322 (OUTLIER) cc_final: 0.7985 (p0) REVERT: W 21 SER cc_start: 0.7730 (OUTLIER) cc_final: 0.7454 (p) REVERT: W 49 ARG cc_start: 0.8117 (mtm180) cc_final: 0.7150 (mmm-85) REVERT: W 72 SER cc_start: 0.8741 (OUTLIER) cc_final: 0.8437 (m) REVERT: W 98 GLU cc_start: 0.6724 (pm20) cc_final: 0.6204 (tp30) REVERT: W 108 ASN cc_start: 0.8975 (m-40) cc_final: 0.8755 (m-40) REVERT: W 111 SER cc_start: 0.8736 (m) cc_final: 0.8178 (p) REVERT: W 124 THR cc_start: 0.8305 (OUTLIER) cc_final: 0.7869 (p) REVERT: W 221 CYS cc_start: 0.7426 (OUTLIER) cc_final: 0.6883 (p) REVERT: X 2 TYR cc_start: 0.8851 (m-80) cc_final: 0.8637 (m-80) REVERT: X 7 ASP cc_start: 0.8351 (OUTLIER) cc_final: 0.7982 (p0) REVERT: X 21 SER cc_start: 0.7813 (OUTLIER) cc_final: 0.7562 (p) REVERT: X 49 ARG cc_start: 0.7988 (mtm180) cc_final: 0.7028 (mtp180) REVERT: X 72 SER cc_start: 0.8650 (OUTLIER) cc_final: 0.8374 (m) REVERT: X 98 GLU cc_start: 0.6723 (pm20) cc_final: 0.6140 (tp30) REVERT: X 221 CYS cc_start: 0.7665 (OUTLIER) cc_final: 0.7099 (p) REVERT: Y 21 SER cc_start: 0.4619 (OUTLIER) cc_final: 0.4405 (m) REVERT: Y 62 ASP cc_start: 0.7555 (m-30) cc_final: 0.7295 (m-30) REVERT: Y 178 ASP cc_start: 0.8361 (t70) cc_final: 0.8140 (t0) REVERT: Z 147 GLU cc_start: 0.8955 (pt0) cc_final: 0.8581 (pt0) REVERT: Z 148 TYR cc_start: 0.8776 (t80) cc_final: 0.8559 (t80) REVERT: Z 212 ASP cc_start: 0.7770 (m-30) cc_final: 0.7450 (t0) REVERT: a 1 MET cc_start: 0.8265 (ttm) cc_final: 0.8038 (ttt) REVERT: a 21 SER cc_start: 0.4357 (OUTLIER) cc_final: 0.3962 (m) REVERT: a 62 ASP cc_start: 0.7539 (m-30) cc_final: 0.7281 (m-30) REVERT: a 212 ASP cc_start: 0.7805 (m-30) cc_final: 0.7580 (t0) REVERT: a 221 CYS cc_start: 0.7305 (OUTLIER) cc_final: 0.6696 (p) REVERT: b 1 MET cc_start: 0.8217 (ttm) cc_final: 0.7919 (ttt) REVERT: b 38 MET cc_start: 0.8611 (mtp) cc_final: 0.8183 (mtp) REVERT: b 62 ASP cc_start: 0.7340 (m-30) cc_final: 0.7126 (m-30) REVERT: b 108 ASN cc_start: 0.8875 (m-40) cc_final: 0.8575 (m110) REVERT: b 112 ASN cc_start: 0.8033 (m110) cc_final: 0.7827 (m-40) REVERT: b 147 GLU cc_start: 0.8980 (pt0) cc_final: 0.8764 (pt0) REVERT: b 148 TYR cc_start: 0.8830 (t80) cc_final: 0.8605 (t80) REVERT: b 221 CYS cc_start: 0.7406 (OUTLIER) cc_final: 0.6885 (p) REVERT: c 148 TYR cc_start: 0.8811 (t80) cc_final: 0.8598 (t80) REVERT: d 7 ASP cc_start: 0.8619 (OUTLIER) cc_final: 0.8250 (p0) REVERT: d 62 ASP cc_start: 0.7535 (m-30) cc_final: 0.7295 (m-30) REVERT: d 212 ASP cc_start: 0.7746 (m-30) cc_final: 0.7281 (t0) REVERT: d 221 CYS cc_start: 0.7290 (OUTLIER) cc_final: 0.6750 (p) REVERT: e 212 ASP cc_start: 0.7792 (m-30) cc_final: 0.7409 (t0) REVERT: f 21 SER cc_start: 0.4128 (OUTLIER) cc_final: 0.3888 (m) REVERT: f 62 ASP cc_start: 0.7470 (m-30) cc_final: 0.7169 (m-30) REVERT: f 108 ASN cc_start: 0.8930 (m-40) cc_final: 0.8660 (m110) REVERT: f 212 ASP cc_start: 0.7724 (m-30) cc_final: 0.7438 (t0) REVERT: g 21 SER cc_start: 0.4383 (OUTLIER) cc_final: 0.4163 (m) REVERT: g 62 ASP cc_start: 0.7693 (m-30) cc_final: 0.7396 (m-30) REVERT: g 112 ASN cc_start: 0.7901 (m110) cc_final: 0.7679 (m110) REVERT: g 212 ASP cc_start: 0.7692 (m-30) cc_final: 0.7382 (t0) REVERT: h 38 MET cc_start: 0.8702 (mtp) cc_final: 0.8473 (mtp) REVERT: h 62 ASP cc_start: 0.7499 (m-30) cc_final: 0.7218 (m-30) REVERT: h 185 LYS cc_start: 0.8523 (mttt) cc_final: 0.7934 (mtpt) REVERT: i 1 MET cc_start: 0.8452 (ttm) cc_final: 0.8192 (ttp) REVERT: i 21 SER cc_start: 0.3958 (OUTLIER) cc_final: 0.3688 (m) REVERT: i 38 MET cc_start: 0.8583 (mtp) cc_final: 0.8369 (mtt) REVERT: i 108 ASN cc_start: 0.8982 (m-40) cc_final: 0.8782 (m110) REVERT: i 142 ASN cc_start: 0.8288 (t0) cc_final: 0.8081 (t0) REVERT: i 148 TYR cc_start: 0.8816 (t80) cc_final: 0.8612 (t80) REVERT: j 1 MET cc_start: 0.8298 (ttm) cc_final: 0.7835 (ttt) REVERT: j 2 TYR cc_start: 0.8923 (m-80) cc_final: 0.8549 (m-80) REVERT: j 38 MET cc_start: 0.8602 (mtp) cc_final: 0.8021 (mtp) REVERT: j 62 ASP cc_start: 0.7625 (m-30) cc_final: 0.7257 (m-30) REVERT: j 142 ASN cc_start: 0.8248 (t0) cc_final: 0.7949 (t0) REVERT: j 175 ARG cc_start: 0.7997 (ptp90) cc_final: 0.7644 (ptm-80) REVERT: j 191 SER cc_start: 0.9054 (OUTLIER) cc_final: 0.8851 (t) REVERT: k 1 MET cc_start: 0.8325 (ttm) cc_final: 0.8091 (ttm) REVERT: k 185 LYS cc_start: 0.8575 (mttt) cc_final: 0.8071 (mtpt) REVERT: k 212 ASP cc_start: 0.7762 (m-30) cc_final: 0.7413 (t0) REVERT: l 7 ASP cc_start: 0.8619 (OUTLIER) cc_final: 0.8356 (p0) REVERT: l 62 ASP cc_start: 0.7502 (m-30) cc_final: 0.7105 (m-30) REVERT: l 148 TYR cc_start: 0.8890 (t80) cc_final: 0.8612 (t80) REVERT: l 212 ASP cc_start: 0.7688 (m-30) cc_final: 0.7283 (t0) REVERT: m 7 ASP cc_start: 0.8590 (OUTLIER) cc_final: 0.8119 (p0) REVERT: m 9 ARG cc_start: 0.8676 (mmm160) cc_final: 0.8470 (mmm160) REVERT: m 21 SER cc_start: 0.4162 (OUTLIER) cc_final: 0.3883 (m) REVERT: m 62 ASP cc_start: 0.7637 (m-30) cc_final: 0.7413 (m-30) REVERT: m 108 ASN cc_start: 0.8814 (m-40) cc_final: 0.8473 (m110) REVERT: m 112 ASN cc_start: 0.7803 (m110) cc_final: 0.7588 (m-40) REVERT: m 212 ASP cc_start: 0.7379 (m-30) cc_final: 0.7110 (t0) REVERT: n 1 MET cc_start: 0.8564 (ttm) cc_final: 0.8262 (ttt) REVERT: n 7 ASP cc_start: 0.8782 (OUTLIER) cc_final: 0.8505 (p0) REVERT: n 21 SER cc_start: 0.4877 (OUTLIER) cc_final: 0.4333 (m) REVERT: n 72 SER cc_start: 0.8911 (OUTLIER) cc_final: 0.8612 (p) REVERT: n 77 ARG cc_start: 0.7577 (ttp-170) cc_final: 0.7297 (ttp-170) REVERT: n 103 GLU cc_start: 0.7614 (tt0) cc_final: 0.7328 (tt0) REVERT: o 1 MET cc_start: 0.8482 (ttm) cc_final: 0.8139 (ttp) REVERT: o 7 ASP cc_start: 0.8791 (OUTLIER) cc_final: 0.8474 (p0) REVERT: o 21 SER cc_start: 0.4295 (OUTLIER) cc_final: 0.4030 (m) REVERT: o 72 SER cc_start: 0.9044 (OUTLIER) cc_final: 0.8742 (p) REVERT: o 77 ARG cc_start: 0.7679 (ttp-170) cc_final: 0.7162 (ttt180) REVERT: o 101 GLU cc_start: 0.6926 (OUTLIER) cc_final: 0.6635 (mp0) REVERT: o 132 THR cc_start: 0.8595 (OUTLIER) cc_final: 0.8357 (t) REVERT: p 21 SER cc_start: 0.4303 (OUTLIER) cc_final: 0.3800 (m) REVERT: p 33 GLU cc_start: 0.7814 (mt-10) cc_final: 0.7563 (mt-10) REVERT: p 72 SER cc_start: 0.8974 (OUTLIER) cc_final: 0.8749 (p) REVERT: p 102 TYR cc_start: 0.8903 (m-80) cc_final: 0.8451 (m-80) REVERT: p 132 THR cc_start: 0.8592 (OUTLIER) cc_final: 0.8385 (t) REVERT: q 1 MET cc_start: 0.8398 (ttm) cc_final: 0.7951 (ttt) REVERT: q 21 SER cc_start: 0.4311 (OUTLIER) cc_final: 0.3889 (m) REVERT: q 33 GLU cc_start: 0.7832 (mt-10) cc_final: 0.7620 (mt-10) REVERT: q 72 SER cc_start: 0.9015 (OUTLIER) cc_final: 0.8748 (p) REVERT: q 132 THR cc_start: 0.8547 (OUTLIER) cc_final: 0.8234 (m) REVERT: r 1 MET cc_start: 0.8419 (ttm) cc_final: 0.8006 (ttm) REVERT: r 21 SER cc_start: 0.5050 (OUTLIER) cc_final: 0.4602 (m) REVERT: r 33 GLU cc_start: 0.7908 (mt-10) cc_final: 0.7701 (mt-10) REVERT: r 72 SER cc_start: 0.9003 (OUTLIER) cc_final: 0.8704 (p) REVERT: r 77 ARG cc_start: 0.7569 (ttp-170) cc_final: 0.7226 (ttp-170) REVERT: r 101 GLU cc_start: 0.6859 (OUTLIER) cc_final: 0.6597 (mp0) REVERT: r 223 ASP cc_start: 0.8687 (m-30) cc_final: 0.8436 (m-30) REVERT: s 1 MET cc_start: 0.8410 (ttm) cc_final: 0.7940 (ttt) REVERT: s 21 SER cc_start: 0.4519 (OUTLIER) cc_final: 0.4083 (m) REVERT: s 33 GLU cc_start: 0.7694 (mt-10) cc_final: 0.7490 (mt-10) REVERT: s 72 SER cc_start: 0.8975 (OUTLIER) cc_final: 0.8734 (p) REVERT: s 77 ARG cc_start: 0.7500 (ttp-170) cc_final: 0.6474 (ttp-170) REVERT: s 147 GLU cc_start: 0.8858 (pt0) cc_final: 0.8657 (pt0) REVERT: t 7 ASP cc_start: 0.8792 (OUTLIER) cc_final: 0.8587 (p0) REVERT: t 21 SER cc_start: 0.4665 (OUTLIER) cc_final: 0.3926 (m) REVERT: t 72 SER cc_start: 0.8916 (OUTLIER) cc_final: 0.8628 (p) REVERT: t 102 TYR cc_start: 0.8924 (m-80) cc_final: 0.8612 (m-80) REVERT: t 103 GLU cc_start: 0.7641 (tt0) cc_final: 0.7303 (tt0) REVERT: t 132 THR cc_start: 0.8617 (OUTLIER) cc_final: 0.8383 (t) REVERT: t 178 ASP cc_start: 0.8160 (t70) cc_final: 0.7858 (t0) REVERT: u 1 MET cc_start: 0.8454 (ttm) cc_final: 0.8046 (ttm) REVERT: u 33 GLU cc_start: 0.7770 (mt-10) cc_final: 0.7547 (mt-10) REVERT: u 72 SER cc_start: 0.9092 (OUTLIER) cc_final: 0.8802 (p) REVERT: u 80 VAL cc_start: 0.8655 (p) cc_final: 0.8450 (t) REVERT: u 102 TYR cc_start: 0.8834 (m-80) cc_final: 0.8243 (m-80) REVERT: u 132 THR cc_start: 0.8517 (OUTLIER) cc_final: 0.8224 (t) REVERT: u 155 THR cc_start: 0.5754 (OUTLIER) cc_final: 0.5526 (p) REVERT: u 178 ASP cc_start: 0.8228 (t70) cc_final: 0.8017 (t0) REVERT: u 198 ASP cc_start: 0.8202 (m-30) cc_final: 0.7899 (m-30) REVERT: v 1 MET cc_start: 0.8350 (ttm) cc_final: 0.8075 (ttt) REVERT: v 33 GLU cc_start: 0.7795 (mt-10) cc_final: 0.7585 (mt-10) REVERT: v 72 SER cc_start: 0.9017 (OUTLIER) cc_final: 0.8761 (p) REVERT: v 102 TYR cc_start: 0.8899 (m-80) cc_final: 0.8657 (m-80) REVERT: v 209 ILE cc_start: 0.8374 (tt) cc_final: 0.8022 (tp) REVERT: w 33 GLU cc_start: 0.7853 (mt-10) cc_final: 0.7600 (mt-10) REVERT: w 72 SER cc_start: 0.9000 (OUTLIER) cc_final: 0.8767 (p) REVERT: w 77 ARG cc_start: 0.7663 (ttp-170) cc_final: 0.7394 (ttp-170) REVERT: w 102 TYR cc_start: 0.8838 (m-80) cc_final: 0.8460 (m-80) REVERT: w 103 GLU cc_start: 0.7576 (tt0) cc_final: 0.7369 (tt0) REVERT: x 21 SER cc_start: 0.4609 (OUTLIER) cc_final: 0.4069 (m) REVERT: x 33 GLU cc_start: 0.7768 (mt-10) cc_final: 0.7540 (mt-10) REVERT: x 72 SER cc_start: 0.9035 (OUTLIER) cc_final: 0.8763 (p) REVERT: x 102 TYR cc_start: 0.8948 (m-80) cc_final: 0.8533 (m-80) REVERT: x 132 THR cc_start: 0.8688 (OUTLIER) cc_final: 0.8473 (t) REVERT: x 147 GLU cc_start: 0.8826 (pt0) cc_final: 0.8619 (pt0) REVERT: y 7 ASP cc_start: 0.8862 (OUTLIER) cc_final: 0.8494 (p0) REVERT: y 33 GLU cc_start: 0.7905 (mt-10) cc_final: 0.7700 (mt-10) REVERT: y 72 SER cc_start: 0.8982 (OUTLIER) cc_final: 0.8743 (p) REVERT: y 80 VAL cc_start: 0.8689 (p) cc_final: 0.8422 (t) REVERT: y 155 THR cc_start: 0.5927 (OUTLIER) cc_final: 0.5655 (p) REVERT: y 178 ASP cc_start: 0.8289 (t70) cc_final: 0.7979 (t0) REVERT: z 1 MET cc_start: 0.8436 (ttm) cc_final: 0.7908 (ttm) REVERT: z 21 SER cc_start: 0.4676 (OUTLIER) cc_final: 0.4282 (m) REVERT: z 33 GLU cc_start: 0.7734 (mt-10) cc_final: 0.7521 (mt-10) REVERT: z 72 SER cc_start: 0.8963 (OUTLIER) cc_final: 0.8755 (p) REVERT: z 106 GLU cc_start: 0.7472 (mt-10) cc_final: 0.7218 (mt-10) REVERT: z 132 THR cc_start: 0.8615 (OUTLIER) cc_final: 0.8398 (t) REVERT: z 178 ASP cc_start: 0.8202 (t70) cc_final: 0.7930 (t0) REVERT: z 209 ILE cc_start: 0.8419 (tt) cc_final: 0.8150 (tp) REVERT: z 223 ASP cc_start: 0.8696 (m-30) cc_final: 0.8469 (m-30) REVERT: 1 7 ASP cc_start: 0.8839 (OUTLIER) cc_final: 0.8568 (p0) REVERT: 1 21 SER cc_start: 0.4543 (OUTLIER) cc_final: 0.4033 (m) REVERT: 1 72 SER cc_start: 0.8993 (OUTLIER) cc_final: 0.8752 (p) REVERT: 1 77 ARG cc_start: 0.7511 (ttp-170) cc_final: 0.7301 (ttt180) REVERT: 2 21 SER cc_start: 0.4317 (OUTLIER) cc_final: 0.3873 (m) REVERT: 2 72 SER cc_start: 0.9000 (OUTLIER) cc_final: 0.8728 (p) REVERT: 2 77 ARG cc_start: 0.7323 (ttp-170) cc_final: 0.6971 (ttp-170) REVERT: 2 101 GLU cc_start: 0.6952 (OUTLIER) cc_final: 0.6568 (mp0) REVERT: 2 132 THR cc_start: 0.8670 (OUTLIER) cc_final: 0.8389 (t) REVERT: 2 147 GLU cc_start: 0.8903 (pt0) cc_final: 0.8644 (pt0) REVERT: 2 178 ASP cc_start: 0.8267 (t70) cc_final: 0.7993 (t0) REVERT: 3 1 MET cc_start: 0.7967 (ttm) cc_final: 0.7631 (ttt) REVERT: 3 72 SER cc_start: 0.8758 (OUTLIER) cc_final: 0.8311 (t) REVERT: 3 103 GLU cc_start: 0.7487 (tt0) cc_final: 0.6918 (mt-10) REVERT: 3 108 ASN cc_start: 0.8756 (m-40) cc_final: 0.8543 (m-40) REVERT: 3 114 VAL cc_start: 0.8536 (OUTLIER) cc_final: 0.8316 (p) REVERT: 3 120 ASN cc_start: 0.8346 (t0) cc_final: 0.7846 (t0) REVERT: 3 140 SER cc_start: 0.8654 (OUTLIER) cc_final: 0.8377 (p) REVERT: 4 1 MET cc_start: 0.8050 (ttm) cc_final: 0.7294 (ttm) REVERT: 4 72 SER cc_start: 0.8688 (OUTLIER) cc_final: 0.8394 (t) REVERT: 4 101 GLU cc_start: 0.6986 (OUTLIER) cc_final: 0.6558 (mp0) REVERT: 4 103 GLU cc_start: 0.7359 (tt0) cc_final: 0.6889 (mt-10) REVERT: 4 120 ASN cc_start: 0.8283 (t0) cc_final: 0.7791 (t0) REVERT: 4 159 LEU cc_start: 0.6715 (OUTLIER) cc_final: 0.6197 (mt) REVERT: 4 223 ASP cc_start: 0.8333 (m-30) cc_final: 0.7759 (m-30) REVERT: 5 103 GLU cc_start: 0.7445 (tt0) cc_final: 0.7073 (mt-10) REVERT: 6 7 ASP cc_start: 0.8532 (OUTLIER) cc_final: 0.8253 (p0) REVERT: 6 72 SER cc_start: 0.8759 (OUTLIER) cc_final: 0.8241 (t) REVERT: 6 79 LYS cc_start: 0.7825 (mmmt) cc_final: 0.7430 (tptt) REVERT: 6 101 GLU cc_start: 0.7348 (OUTLIER) cc_final: 0.6661 (mp0) REVERT: 6 103 GLU cc_start: 0.7323 (tt0) cc_final: 0.6986 (mt-10) REVERT: 6 201 ARG cc_start: 0.8449 (ttm170) cc_final: 0.8101 (ttt180) REVERT: 6 223 ASP cc_start: 0.8394 (m-30) cc_final: 0.8076 (m-30) REVERT: 7 1 MET cc_start: 0.8030 (ttm) cc_final: 0.7283 (ttm) REVERT: 7 72 SER cc_start: 0.8780 (OUTLIER) cc_final: 0.8463 (t) REVERT: 7 79 LYS cc_start: 0.7940 (mmmt) cc_final: 0.7591 (mmtt) REVERT: 7 101 GLU cc_start: 0.7182 (OUTLIER) cc_final: 0.6502 (mp0) REVERT: 7 103 GLU cc_start: 0.7384 (tt0) cc_final: 0.6966 (mt-10) REVERT: 7 112 ASN cc_start: 0.8529 (m110) cc_final: 0.8316 (m-40) REVERT: 7 125 TYR cc_start: 0.8860 (t80) cc_final: 0.8585 (t80) REVERT: 7 223 ASP cc_start: 0.8543 (m-30) cc_final: 0.8109 (m-30) REVERT: 8 1 MET cc_start: 0.7956 (ttm) cc_final: 0.7713 (ttt) REVERT: 8 72 SER cc_start: 0.8701 (OUTLIER) cc_final: 0.8343 (t) REVERT: 8 77 ARG cc_start: 0.8478 (ttp-170) cc_final: 0.7620 (ttm110) REVERT: 8 101 GLU cc_start: 0.7101 (OUTLIER) cc_final: 0.6471 (mp0) REVERT: 8 103 GLU cc_start: 0.7410 (tt0) cc_final: 0.6945 (mt-10) REVERT: 8 114 VAL cc_start: 0.8583 (OUTLIER) cc_final: 0.8356 (p) REVERT: 8 120 ASN cc_start: 0.8374 (t0) cc_final: 0.7872 (t0) REVERT: 8 159 LEU cc_start: 0.6632 (OUTLIER) cc_final: 0.6399 (mt) REVERT: 9 72 SER cc_start: 0.8696 (OUTLIER) cc_final: 0.8478 (t) REVERT: 9 103 GLU cc_start: 0.7442 (tt0) cc_final: 0.6861 (mt-10) REVERT: 9 120 ASN cc_start: 0.8059 (t0) cc_final: 0.7575 (t0) REVERT: 9 201 ARG cc_start: 0.8556 (ttm170) cc_final: 0.8319 (ttm170) REVERT: 9 223 ASP cc_start: 0.8385 (m-30) cc_final: 0.7999 (m-30) REVERT: 0 2 TYR cc_start: 0.8820 (m-80) cc_final: 0.8452 (m-80) REVERT: 0 72 SER cc_start: 0.8763 (OUTLIER) cc_final: 0.8395 (t) REVERT: 0 103 GLU cc_start: 0.7440 (tt0) cc_final: 0.6938 (mt-10) REVERT: 0 120 ASN cc_start: 0.8273 (t0) cc_final: 0.7800 (t0) REVERT: 0 142 ASN cc_start: 0.8640 (t0) cc_final: 0.8428 (t0) REVERT: 0 159 LEU cc_start: 0.6631 (OUTLIER) cc_final: 0.6268 (tp) REVERT: 0 223 ASP cc_start: 0.8277 (m-30) cc_final: 0.8059 (m-30) REVERT: 0A 72 SER cc_start: 0.8713 (OUTLIER) cc_final: 0.8482 (t) REVERT: 0A 79 LYS cc_start: 0.7917 (mmmt) cc_final: 0.7652 (mmtt) REVERT: 0A 120 ASN cc_start: 0.8206 (t0) cc_final: 0.7696 (t0) REVERT: 0A 223 ASP cc_start: 0.8448 (m-30) cc_final: 0.8230 (m-30) REVERT: 0B 79 LYS cc_start: 0.7912 (mmmt) cc_final: 0.7618 (tptt) REVERT: 0B 103 GLU cc_start: 0.7473 (tt0) cc_final: 0.7144 (mt-10) REVERT: 0B 112 ASN cc_start: 0.8517 (m110) cc_final: 0.8261 (m-40) REVERT: 0B 114 VAL cc_start: 0.8537 (OUTLIER) cc_final: 0.8253 (p) REVERT: 0B 201 ARG cc_start: 0.8549 (ttm170) cc_final: 0.8329 (tpp80) REVERT: 0C 101 GLU cc_start: 0.7084 (OUTLIER) cc_final: 0.6537 (mp0) REVERT: 0C 103 GLU cc_start: 0.7573 (tt0) cc_final: 0.7164 (mt-10) REVERT: 0D 1 MET cc_start: 0.8135 (ttm) cc_final: 0.7687 (ttm) REVERT: 0D 38 MET cc_start: 0.8412 (mtp) cc_final: 0.8179 (mtm) REVERT: 0D 72 SER cc_start: 0.8768 (OUTLIER) cc_final: 0.8495 (t) REVERT: 0D 79 LYS cc_start: 0.8071 (mmmt) cc_final: 0.7780 (mmtt) REVERT: 0D 144 ASN cc_start: 0.8240 (m-40) cc_final: 0.7989 (m-40) REVERT: 0D 201 ARG cc_start: 0.8621 (ttm170) cc_final: 0.8384 (tpp80) REVERT: 0D 223 ASP cc_start: 0.8335 (m-30) cc_final: 0.7984 (m-30) REVERT: 0E 38 MET cc_start: 0.8375 (mtp) cc_final: 0.7968 (mtm) REVERT: 0E 72 SER cc_start: 0.8716 (OUTLIER) cc_final: 0.8503 (t) REVERT: 0E 79 LYS cc_start: 0.8011 (mmmt) cc_final: 0.7635 (tptt) REVERT: 0E 103 GLU cc_start: 0.7370 (tt0) cc_final: 0.6953 (mt-10) REVERT: 0E 120 ASN cc_start: 0.8287 (t0) cc_final: 0.7607 (t0) REVERT: 0E 159 LEU cc_start: 0.6614 (OUTLIER) cc_final: 0.6387 (tp) REVERT: 0F 1 MET cc_start: 0.7995 (ttm) cc_final: 0.7602 (ttt) REVERT: 0F 72 SER cc_start: 0.8713 (OUTLIER) cc_final: 0.8426 (t) REVERT: 0F 79 LYS cc_start: 0.7829 (mmmt) cc_final: 0.7379 (tptt) REVERT: 0F 101 GLU cc_start: 0.7189 (OUTLIER) cc_final: 0.6681 (mp0) REVERT: 0F 103 GLU cc_start: 0.7482 (tt0) cc_final: 0.7099 (mt-10) REVERT: 0F 201 ARG cc_start: 0.8649 (ttm170) cc_final: 0.8367 (ttm-80) REVERT: 0G 72 SER cc_start: 0.8767 (OUTLIER) cc_final: 0.8540 (t) REVERT: 0G 101 GLU cc_start: 0.7127 (OUTLIER) cc_final: 0.6620 (mp0) REVERT: 0G 108 ASN cc_start: 0.8807 (m-40) cc_final: 0.8585 (m-40) REVERT: 0G 114 VAL cc_start: 0.8600 (OUTLIER) cc_final: 0.8300 (p) REVERT: 0G 120 ASN cc_start: 0.8118 (t0) cc_final: 0.7692 (t0) REVERT: 0G 159 LEU cc_start: 0.6679 (OUTLIER) cc_final: 0.6391 (mt) REVERT: 0G 201 ARG cc_start: 0.8570 (ttm170) cc_final: 0.8294 (tpp80) REVERT: 0G 223 ASP cc_start: 0.8402 (m-30) cc_final: 0.7546 (m-30) outliers start: 1860 outliers final: 303 residues processed: 4164 average time/residue: 1.4480 time to fit residues: 8610.5666 Evaluate side-chains 2033 residues out of total 11160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 432 poor density : 1601 time to evaluate : 8.536 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain J residue 7 ASP Chi-restraints excluded: chain J residue 72 SER Chi-restraints excluded: chain J residue 82 VAL Chi-restraints excluded: chain J residue 152 VAL Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain J residue 181 THR Chi-restraints excluded: chain J residue 221 CYS Chi-restraints excluded: chain K residue 7 ASP Chi-restraints excluded: chain K residue 72 SER Chi-restraints excluded: chain K residue 82 VAL Chi-restraints excluded: chain K residue 114 VAL Chi-restraints excluded: chain K residue 124 THR Chi-restraints excluded: chain K residue 155 THR Chi-restraints excluded: chain K residue 181 THR Chi-restraints excluded: chain K residue 221 CYS Chi-restraints excluded: chain K residue 225 SER Chi-restraints excluded: chain L residue 7 ASP Chi-restraints excluded: chain L residue 21 SER Chi-restraints excluded: chain L residue 72 SER Chi-restraints excluded: chain L residue 82 VAL Chi-restraints excluded: chain L residue 114 VAL Chi-restraints excluded: chain L residue 124 THR Chi-restraints excluded: chain L residue 152 VAL Chi-restraints excluded: chain L residue 155 THR Chi-restraints excluded: chain L residue 181 THR Chi-restraints excluded: chain L residue 221 CYS Chi-restraints excluded: chain M residue 7 ASP Chi-restraints excluded: chain M residue 21 SER Chi-restraints excluded: chain M residue 124 THR Chi-restraints excluded: chain M residue 155 THR Chi-restraints excluded: chain M residue 221 CYS Chi-restraints excluded: chain N residue 7 ASP Chi-restraints excluded: chain N residue 21 SER Chi-restraints excluded: chain N residue 82 VAL Chi-restraints excluded: chain N residue 124 THR Chi-restraints excluded: chain N residue 155 THR Chi-restraints excluded: chain N residue 181 THR Chi-restraints excluded: chain N residue 221 CYS Chi-restraints excluded: chain O residue 7 ASP Chi-restraints excluded: chain O residue 21 SER Chi-restraints excluded: chain O residue 114 VAL Chi-restraints excluded: chain O residue 124 THR Chi-restraints excluded: chain O residue 140 SER Chi-restraints excluded: chain O residue 155 THR Chi-restraints excluded: chain O residue 221 CYS Chi-restraints excluded: chain P residue 7 ASP Chi-restraints excluded: chain P residue 72 SER Chi-restraints excluded: chain P residue 82 VAL Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 155 THR Chi-restraints excluded: chain P residue 221 CYS Chi-restraints excluded: chain Q residue 7 ASP Chi-restraints excluded: chain Q residue 21 SER Chi-restraints excluded: chain Q residue 82 VAL Chi-restraints excluded: chain Q residue 124 THR Chi-restraints excluded: chain Q residue 140 SER Chi-restraints excluded: chain Q residue 221 CYS Chi-restraints excluded: chain R residue 7 ASP Chi-restraints excluded: chain R residue 72 SER Chi-restraints excluded: chain R residue 82 VAL Chi-restraints excluded: chain R residue 114 VAL Chi-restraints excluded: chain R residue 124 THR Chi-restraints excluded: chain R residue 152 VAL Chi-restraints excluded: chain R residue 155 THR Chi-restraints excluded: chain R residue 221 CYS Chi-restraints excluded: chain S residue 82 VAL Chi-restraints excluded: chain S residue 114 VAL Chi-restraints excluded: chain S residue 124 THR Chi-restraints excluded: chain S residue 155 THR Chi-restraints excluded: chain S residue 221 CYS Chi-restraints excluded: chain S residue 225 SER Chi-restraints excluded: chain T residue 7 ASP Chi-restraints excluded: chain T residue 21 SER Chi-restraints excluded: chain T residue 82 VAL Chi-restraints excluded: chain T residue 140 SER Chi-restraints excluded: chain T residue 152 VAL Chi-restraints excluded: chain T residue 155 THR Chi-restraints excluded: chain T residue 221 CYS Chi-restraints excluded: chain U residue 7 ASP Chi-restraints excluded: chain U residue 21 SER Chi-restraints excluded: chain U residue 72 SER Chi-restraints excluded: chain U residue 114 VAL Chi-restraints excluded: chain U residue 124 THR Chi-restraints excluded: chain U residue 155 THR Chi-restraints excluded: chain U residue 221 CYS Chi-restraints excluded: chain V residue 72 SER Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain V residue 114 VAL Chi-restraints excluded: chain V residue 124 THR Chi-restraints excluded: chain V residue 155 THR Chi-restraints excluded: chain V residue 221 CYS Chi-restraints excluded: chain W residue 7 ASP Chi-restraints excluded: chain W residue 21 SER Chi-restraints excluded: chain W residue 72 SER Chi-restraints excluded: chain W residue 82 VAL Chi-restraints excluded: chain W residue 114 VAL Chi-restraints excluded: chain W residue 124 THR Chi-restraints excluded: chain W residue 140 SER Chi-restraints excluded: chain W residue 155 THR Chi-restraints excluded: chain W residue 221 CYS Chi-restraints excluded: chain X residue 7 ASP Chi-restraints excluded: chain X residue 21 SER Chi-restraints excluded: chain X residue 72 SER Chi-restraints excluded: chain X residue 82 VAL Chi-restraints excluded: chain X residue 124 THR Chi-restraints excluded: chain X residue 155 THR Chi-restraints excluded: chain X residue 181 THR Chi-restraints excluded: chain X residue 191 SER Chi-restraints excluded: chain X residue 221 CYS Chi-restraints excluded: chain Y residue 21 SER Chi-restraints excluded: chain Y residue 82 VAL Chi-restraints excluded: chain Y residue 124 THR Chi-restraints excluded: chain Y residue 132 THR Chi-restraints excluded: chain Y residue 140 SER Chi-restraints excluded: chain Y residue 155 THR Chi-restraints excluded: chain Y residue 221 CYS Chi-restraints excluded: chain Z residue 82 VAL Chi-restraints excluded: chain Z residue 124 THR Chi-restraints excluded: chain Z residue 132 THR Chi-restraints excluded: chain Z residue 140 SER Chi-restraints excluded: chain Z residue 155 THR Chi-restraints excluded: chain Z residue 191 SER Chi-restraints excluded: chain Z residue 203 THR Chi-restraints excluded: chain Z residue 221 CYS Chi-restraints excluded: chain a residue 21 SER Chi-restraints excluded: chain a residue 82 VAL Chi-restraints excluded: chain a residue 124 THR Chi-restraints excluded: chain a residue 140 SER Chi-restraints excluded: chain a residue 155 THR Chi-restraints excluded: chain a residue 221 CYS Chi-restraints excluded: chain b residue 82 VAL Chi-restraints excluded: chain b residue 124 THR Chi-restraints excluded: chain b residue 132 THR Chi-restraints excluded: chain b residue 155 THR Chi-restraints excluded: chain b residue 191 SER Chi-restraints excluded: chain b residue 221 CYS Chi-restraints excluded: chain c residue 82 VAL Chi-restraints excluded: chain c residue 124 THR Chi-restraints excluded: chain c residue 132 THR Chi-restraints excluded: chain c residue 140 SER Chi-restraints excluded: chain c residue 155 THR Chi-restraints excluded: chain c residue 156 THR Chi-restraints excluded: chain c residue 221 CYS Chi-restraints excluded: chain d residue 7 ASP Chi-restraints excluded: chain d residue 82 VAL Chi-restraints excluded: chain d residue 124 THR Chi-restraints excluded: chain d residue 140 SER Chi-restraints excluded: chain d residue 156 THR Chi-restraints excluded: chain d residue 191 SER Chi-restraints excluded: chain d residue 221 CYS Chi-restraints excluded: chain e residue 82 VAL Chi-restraints excluded: chain e residue 124 THR Chi-restraints excluded: chain e residue 132 THR Chi-restraints excluded: chain e residue 191 SER Chi-restraints excluded: chain e residue 221 CYS Chi-restraints excluded: chain f residue 21 SER Chi-restraints excluded: chain f residue 82 VAL Chi-restraints excluded: chain f residue 124 THR Chi-restraints excluded: chain f residue 132 THR Chi-restraints excluded: chain f residue 140 SER Chi-restraints excluded: chain f residue 221 CYS Chi-restraints excluded: chain g residue 21 SER Chi-restraints excluded: chain g residue 82 VAL Chi-restraints excluded: chain g residue 124 THR Chi-restraints excluded: chain g residue 132 THR Chi-restraints excluded: chain g residue 140 SER Chi-restraints excluded: chain g residue 155 THR Chi-restraints excluded: chain g residue 181 THR Chi-restraints excluded: chain g residue 221 CYS Chi-restraints excluded: chain g residue 225 SER Chi-restraints excluded: chain h residue 7 ASP Chi-restraints excluded: chain h residue 82 VAL Chi-restraints excluded: chain h residue 124 THR Chi-restraints excluded: chain h residue 132 THR Chi-restraints excluded: chain h residue 140 SER Chi-restraints excluded: chain h residue 155 THR Chi-restraints excluded: chain h residue 191 SER Chi-restraints excluded: chain h residue 221 CYS Chi-restraints excluded: chain i residue 21 SER Chi-restraints excluded: chain i residue 82 VAL Chi-restraints excluded: chain i residue 124 THR Chi-restraints excluded: chain i residue 132 THR Chi-restraints excluded: chain i residue 140 SER Chi-restraints excluded: chain i residue 221 CYS Chi-restraints excluded: chain j residue 82 VAL Chi-restraints excluded: chain j residue 124 THR Chi-restraints excluded: chain j residue 155 THR Chi-restraints excluded: chain j residue 191 SER Chi-restraints excluded: chain j residue 221 CYS Chi-restraints excluded: chain k residue 82 VAL Chi-restraints excluded: chain k residue 124 THR Chi-restraints excluded: chain k residue 132 THR Chi-restraints excluded: chain k residue 155 THR Chi-restraints excluded: chain k residue 181 THR Chi-restraints excluded: chain k residue 203 THR Chi-restraints excluded: chain k residue 221 CYS Chi-restraints excluded: chain l residue 7 ASP Chi-restraints excluded: chain l residue 82 VAL Chi-restraints excluded: chain l residue 124 THR Chi-restraints excluded: chain l residue 155 THR Chi-restraints excluded: chain l residue 181 THR Chi-restraints excluded: chain l residue 221 CYS Chi-restraints excluded: chain m residue 7 ASP Chi-restraints excluded: chain m residue 21 SER Chi-restraints excluded: chain m residue 82 VAL Chi-restraints excluded: chain m residue 124 THR Chi-restraints excluded: chain m residue 140 SER Chi-restraints excluded: chain m residue 181 THR Chi-restraints excluded: chain m residue 221 CYS Chi-restraints excluded: chain n residue 7 ASP Chi-restraints excluded: chain n residue 13 SER Chi-restraints excluded: chain n residue 21 SER Chi-restraints excluded: chain n residue 72 SER Chi-restraints excluded: chain n residue 132 THR Chi-restraints excluded: chain n residue 140 SER Chi-restraints excluded: chain n residue 156 THR Chi-restraints excluded: chain n residue 225 SER Chi-restraints excluded: chain o residue 7 ASP Chi-restraints excluded: chain o residue 13 SER Chi-restraints excluded: chain o residue 21 SER Chi-restraints excluded: chain o residue 72 SER Chi-restraints excluded: chain o residue 101 GLU Chi-restraints excluded: chain o residue 132 THR Chi-restraints excluded: chain o residue 140 SER Chi-restraints excluded: chain o residue 156 THR Chi-restraints excluded: chain o residue 225 SER Chi-restraints excluded: chain p residue 7 ASP Chi-restraints excluded: chain p residue 13 SER Chi-restraints excluded: chain p residue 21 SER Chi-restraints excluded: chain p residue 72 SER Chi-restraints excluded: chain p residue 114 VAL Chi-restraints excluded: chain p residue 132 THR Chi-restraints excluded: chain p residue 140 SER Chi-restraints excluded: chain p residue 156 THR Chi-restraints excluded: chain p residue 221 CYS Chi-restraints excluded: chain p residue 225 SER Chi-restraints excluded: chain q residue 13 SER Chi-restraints excluded: chain q residue 21 SER Chi-restraints excluded: chain q residue 72 SER Chi-restraints excluded: chain q residue 132 THR Chi-restraints excluded: chain q residue 156 THR Chi-restraints excluded: chain q residue 225 SER Chi-restraints excluded: chain r residue 7 ASP Chi-restraints excluded: chain r residue 13 SER Chi-restraints excluded: chain r residue 21 SER Chi-restraints excluded: chain r residue 72 SER Chi-restraints excluded: chain r residue 101 GLU Chi-restraints excluded: chain r residue 132 THR Chi-restraints excluded: chain r residue 140 SER Chi-restraints excluded: chain r residue 156 THR Chi-restraints excluded: chain r residue 221 CYS Chi-restraints excluded: chain r residue 225 SER Chi-restraints excluded: chain s residue 7 ASP Chi-restraints excluded: chain s residue 13 SER Chi-restraints excluded: chain s residue 21 SER Chi-restraints excluded: chain s residue 72 SER Chi-restraints excluded: chain s residue 132 THR Chi-restraints excluded: chain s residue 140 SER Chi-restraints excluded: chain s residue 156 THR Chi-restraints excluded: chain s residue 191 SER Chi-restraints excluded: chain s residue 221 CYS Chi-restraints excluded: chain s residue 225 SER Chi-restraints excluded: chain t residue 7 ASP Chi-restraints excluded: chain t residue 13 SER Chi-restraints excluded: chain t residue 21 SER Chi-restraints excluded: chain t residue 72 SER Chi-restraints excluded: chain t residue 132 THR Chi-restraints excluded: chain t residue 140 SER Chi-restraints excluded: chain t residue 156 THR Chi-restraints excluded: chain t residue 221 CYS Chi-restraints excluded: chain t residue 225 SER Chi-restraints excluded: chain u residue 7 ASP Chi-restraints excluded: chain u residue 13 SER Chi-restraints excluded: chain u residue 72 SER Chi-restraints excluded: chain u residue 132 THR Chi-restraints excluded: chain u residue 140 SER Chi-restraints excluded: chain u residue 155 THR Chi-restraints excluded: chain u residue 156 THR Chi-restraints excluded: chain u residue 191 SER Chi-restraints excluded: chain u residue 221 CYS Chi-restraints excluded: chain u residue 225 SER Chi-restraints excluded: chain v residue 7 ASP Chi-restraints excluded: chain v residue 13 SER Chi-restraints excluded: chain v residue 72 SER Chi-restraints excluded: chain v residue 140 SER Chi-restraints excluded: chain v residue 156 THR Chi-restraints excluded: chain v residue 225 SER Chi-restraints excluded: chain w residue 7 ASP Chi-restraints excluded: chain w residue 13 SER Chi-restraints excluded: chain w residue 72 SER Chi-restraints excluded: chain w residue 156 THR Chi-restraints excluded: chain w residue 221 CYS Chi-restraints excluded: chain x residue 7 ASP Chi-restraints excluded: chain x residue 21 SER Chi-restraints excluded: chain x residue 72 SER Chi-restraints excluded: chain x residue 132 THR Chi-restraints excluded: chain x residue 156 THR Chi-restraints excluded: chain x residue 221 CYS Chi-restraints excluded: chain x residue 225 SER Chi-restraints excluded: chain y residue 7 ASP Chi-restraints excluded: chain y residue 13 SER Chi-restraints excluded: chain y residue 72 SER Chi-restraints excluded: chain y residue 132 THR Chi-restraints excluded: chain y residue 140 SER Chi-restraints excluded: chain y residue 155 THR Chi-restraints excluded: chain y residue 156 THR Chi-restraints excluded: chain y residue 191 SER Chi-restraints excluded: chain z residue 7 ASP Chi-restraints excluded: chain z residue 13 SER Chi-restraints excluded: chain z residue 21 SER Chi-restraints excluded: chain z residue 72 SER Chi-restraints excluded: chain z residue 132 THR Chi-restraints excluded: chain z residue 140 SER Chi-restraints excluded: chain z residue 156 THR Chi-restraints excluded: chain z residue 221 CYS Chi-restraints excluded: chain z residue 225 SER Chi-restraints excluded: chain 1 residue 7 ASP Chi-restraints excluded: chain 1 residue 13 SER Chi-restraints excluded: chain 1 residue 21 SER Chi-restraints excluded: chain 1 residue 72 SER Chi-restraints excluded: chain 1 residue 156 THR Chi-restraints excluded: chain 1 residue 221 CYS Chi-restraints excluded: chain 1 residue 225 SER Chi-restraints excluded: chain 2 residue 7 ASP Chi-restraints excluded: chain 2 residue 13 SER Chi-restraints excluded: chain 2 residue 21 SER Chi-restraints excluded: chain 2 residue 72 SER Chi-restraints excluded: chain 2 residue 101 GLU Chi-restraints excluded: chain 2 residue 132 THR Chi-restraints excluded: chain 2 residue 140 SER Chi-restraints excluded: chain 2 residue 156 THR Chi-restraints excluded: chain 2 residue 221 CYS Chi-restraints excluded: chain 2 residue 225 SER Chi-restraints excluded: chain 3 residue 72 SER Chi-restraints excluded: chain 3 residue 82 VAL Chi-restraints excluded: chain 3 residue 114 VAL Chi-restraints excluded: chain 3 residue 140 SER Chi-restraints excluded: chain 3 residue 151 SER Chi-restraints excluded: chain 3 residue 156 THR Chi-restraints excluded: chain 3 residue 191 SER Chi-restraints excluded: chain 4 residue 72 SER Chi-restraints excluded: chain 4 residue 101 GLU Chi-restraints excluded: chain 4 residue 140 SER Chi-restraints excluded: chain 4 residue 151 SER Chi-restraints excluded: chain 4 residue 159 LEU Chi-restraints excluded: chain 4 residue 191 SER Chi-restraints excluded: chain 5 residue 7 ASP Chi-restraints excluded: chain 5 residue 45 SER Chi-restraints excluded: chain 5 residue 82 VAL Chi-restraints excluded: chain 5 residue 140 SER Chi-restraints excluded: chain 5 residue 151 SER Chi-restraints excluded: chain 5 residue 191 SER Chi-restraints excluded: chain 6 residue 7 ASP Chi-restraints excluded: chain 6 residue 72 SER Chi-restraints excluded: chain 6 residue 82 VAL Chi-restraints excluded: chain 6 residue 101 GLU Chi-restraints excluded: chain 6 residue 151 SER Chi-restraints excluded: chain 6 residue 191 SER Chi-restraints excluded: chain 7 residue 7 ASP Chi-restraints excluded: chain 7 residue 72 SER Chi-restraints excluded: chain 7 residue 101 GLU Chi-restraints excluded: chain 7 residue 116 GLU Chi-restraints excluded: chain 7 residue 140 SER Chi-restraints excluded: chain 7 residue 151 SER Chi-restraints excluded: chain 7 residue 156 THR Chi-restraints excluded: chain 7 residue 191 SER Chi-restraints excluded: chain 8 residue 72 SER Chi-restraints excluded: chain 8 residue 82 VAL Chi-restraints excluded: chain 8 residue 90 ASP Chi-restraints excluded: chain 8 residue 101 GLU Chi-restraints excluded: chain 8 residue 114 VAL Chi-restraints excluded: chain 8 residue 140 SER Chi-restraints excluded: chain 8 residue 151 SER Chi-restraints excluded: chain 8 residue 156 THR Chi-restraints excluded: chain 8 residue 159 LEU Chi-restraints excluded: chain 8 residue 191 SER Chi-restraints excluded: chain 9 residue 7 ASP Chi-restraints excluded: chain 9 residue 72 SER Chi-restraints excluded: chain 9 residue 82 VAL Chi-restraints excluded: chain 9 residue 140 SER Chi-restraints excluded: chain 9 residue 151 SER Chi-restraints excluded: chain 9 residue 191 SER Chi-restraints excluded: chain 0 residue 7 ASP Chi-restraints excluded: chain 0 residue 72 SER Chi-restraints excluded: chain 0 residue 82 VAL Chi-restraints excluded: chain 0 residue 140 SER Chi-restraints excluded: chain 0 residue 156 THR Chi-restraints excluded: chain 0 residue 159 LEU Chi-restraints excluded: chain 0 residue 191 SER Chi-restraints excluded: chain 0A residue 7 ASP Chi-restraints excluded: chain 0A residue 72 SER Chi-restraints excluded: chain 0A residue 82 VAL Chi-restraints excluded: chain 0A residue 140 SER Chi-restraints excluded: chain 0A residue 151 SER Chi-restraints excluded: chain 0A residue 191 SER Chi-restraints excluded: chain 0B residue 82 VAL Chi-restraints excluded: chain 0B residue 114 VAL Chi-restraints excluded: chain 0B residue 140 SER Chi-restraints excluded: chain 0B residue 151 SER Chi-restraints excluded: chain 0B residue 156 THR Chi-restraints excluded: chain 0B residue 191 SER Chi-restraints excluded: chain 0C residue 82 VAL Chi-restraints excluded: chain 0C residue 101 GLU Chi-restraints excluded: chain 0C residue 151 SER Chi-restraints excluded: chain 0C residue 191 SER Chi-restraints excluded: chain 0D residue 72 SER Chi-restraints excluded: chain 0D residue 156 THR Chi-restraints excluded: chain 0D residue 191 SER Chi-restraints excluded: chain 0E residue 72 SER Chi-restraints excluded: chain 0E residue 82 VAL Chi-restraints excluded: chain 0E residue 90 ASP Chi-restraints excluded: chain 0E residue 124 THR Chi-restraints excluded: chain 0E residue 151 SER Chi-restraints excluded: chain 0E residue 156 THR Chi-restraints excluded: chain 0E residue 159 LEU Chi-restraints excluded: chain 0E residue 191 SER Chi-restraints excluded: chain 0F residue 45 SER Chi-restraints excluded: chain 0F residue 72 SER Chi-restraints excluded: chain 0F residue 82 VAL Chi-restraints excluded: chain 0F residue 101 GLU Chi-restraints excluded: chain 0F residue 140 SER Chi-restraints excluded: chain 0F residue 151 SER Chi-restraints excluded: chain 0F residue 156 THR Chi-restraints excluded: chain 0F residue 191 SER Chi-restraints excluded: chain 0G residue 7 ASP Chi-restraints excluded: chain 0G residue 72 SER Chi-restraints excluded: chain 0G residue 82 VAL Chi-restraints excluded: chain 0G residue 101 GLU Chi-restraints excluded: chain 0G residue 114 VAL Chi-restraints excluded: chain 0G residue 159 LEU Chi-restraints excluded: chain 0G residue 191 SER Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1114 optimal weight: 8.9990 chunk 1000 optimal weight: 9.9990 chunk 555 optimal weight: 1.9990 chunk 341 optimal weight: 1.9990 chunk 674 optimal weight: 0.5980 chunk 534 optimal weight: 5.9990 chunk 1034 optimal weight: 3.9990 chunk 400 optimal weight: 0.8980 chunk 629 optimal weight: 5.9990 chunk 770 optimal weight: 2.9990 chunk 1198 optimal weight: 1.9990 overall best weight: 1.4986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 142 ASN J 161 GLN K 55 ASN K 142 ASN K 161 GLN L 120 ASN L 142 ASN M 142 ASN M 161 GLN N 142 ASN N 161 GLN O 55 ASN O 142 ASN O 161 GLN P 142 ASN P 161 GLN Q 142 ASN Q 161 GLN R 142 ASN R 161 GLN S 55 ASN S 142 ASN S 161 GLN T 142 ASN U 73 ASN U 142 ASN V 142 ASN W 142 ASN W 161 GLN X 142 ASN Y 55 ASN Y 142 ASN Z 55 ASN c 142 ASN d 55 ASN d 142 ASN e 55 ASN f 55 ASN g 55 ASN i 112 ASN l 55 ASN m 55 ASN n 10 ASN n 142 ASN o 99 GLN ** p 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 55 ASN q 142 ASN r 10 ASN r 55 ASN ** r 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 10 ASN u 142 ASN v 55 ASN ** v 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 142 ASN x 10 ASN x 55 ASN ** x 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 142 ASN z 55 ASN 1 10 ASN ** 2 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 55 ASN 5 55 ASN 6 55 ASN 6 142 ASN 7 55 ASN 9 55 ASN 0 55 ASN 0A 55 ASN 0A 142 ASN 0C 142 ASN 0F 55 ASN 0G 55 ASN 0G 142 ASN Total number of N/Q/H flips: 71 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8298 moved from start: 0.2474 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.063 103380 Z= 0.253 Angle : 0.698 10.121 141300 Z= 0.363 Chirality : 0.051 0.184 15780 Planarity : 0.006 0.055 18780 Dihedral : 7.501 74.187 14899 Min Nonbonded Distance : 2.135 Molprobity Statistics. All-atom Clashscore : 9.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.18 % Favored : 92.82 % Rotamer: Outliers : 7.36 % Allowed : 24.58 % Favored : 68.06 % Cbeta Deviations : 0.01 % 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: -2.34 (0.07), residues: 13140 helix: None (None), residues: 0 sheet: -0.46 (0.06), residues: 6240 loop : -2.72 (0.07), residues: 6900 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP P 138 HIS 0.003 0.001 HIS 7 51 PHE 0.016 0.001 PHE g 186 TYR 0.017 0.001 TYR0A 222 ARG 0.009 0.001 ARG K 175 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2736 residues out of total 11160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 821 poor density : 1915 time to evaluate : 8.878 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: J 49 ARG cc_start: 0.8140 (mtm180) cc_final: 0.7376 (mtp180) REVERT: J 98 GLU cc_start: 0.6689 (pm20) cc_final: 0.6080 (tp30) REVERT: J 152 VAL cc_start: 0.7285 (OUTLIER) cc_final: 0.7020 (t) REVERT: J 161 GLN cc_start: 0.8361 (tp-100) cc_final: 0.7999 (tp40) REVERT: K 38 MET cc_start: 0.7877 (mtp) cc_final: 0.7661 (mtm) REVERT: K 49 ARG cc_start: 0.8162 (mtm180) cc_final: 0.7238 (mtp180) REVERT: K 56 LYS cc_start: 0.8700 (ttmm) cc_final: 0.8335 (ttpt) REVERT: K 60 GLU cc_start: 0.7788 (OUTLIER) cc_final: 0.7188 (tt0) REVERT: K 62 ASP cc_start: 0.7586 (m-30) cc_final: 0.7001 (m-30) REVERT: K 98 GLU cc_start: 0.6567 (pm20) cc_final: 0.5953 (tp30) REVERT: K 161 GLN cc_start: 0.8311 (tp-100) cc_final: 0.8091 (tp40) REVERT: L 49 ARG cc_start: 0.8165 (mtm180) cc_final: 0.7435 (mtp180) REVERT: L 98 GLU cc_start: 0.6664 (pm20) cc_final: 0.5998 (tp30) REVERT: M 21 SER cc_start: 0.7927 (OUTLIER) cc_final: 0.7352 (p) REVERT: M 49 ARG cc_start: 0.8096 (mtm180) cc_final: 0.7346 (mtp180) REVERT: M 98 GLU cc_start: 0.6562 (pm20) cc_final: 0.6028 (tp30) REVERT: M 147 GLU cc_start: 0.8624 (OUTLIER) cc_final: 0.8390 (tt0) REVERT: M 152 VAL cc_start: 0.6958 (p) cc_final: 0.6757 (t) REVERT: N 60 GLU cc_start: 0.7755 (OUTLIER) cc_final: 0.7499 (tt0) REVERT: N 85 GLU cc_start: 0.8237 (OUTLIER) cc_final: 0.7953 (tp30) REVERT: N 98 GLU cc_start: 0.6407 (pm20) cc_final: 0.6148 (tp30) REVERT: O 49 ARG cc_start: 0.8186 (mtm180) cc_final: 0.7254 (mtp180) REVERT: O 60 GLU cc_start: 0.7776 (OUTLIER) cc_final: 0.7556 (tt0) REVERT: O 98 GLU cc_start: 0.6604 (pm20) cc_final: 0.6048 (tp30) REVERT: O 147 GLU cc_start: 0.8666 (OUTLIER) cc_final: 0.8209 (tt0) REVERT: O 152 VAL cc_start: 0.6840 (p) cc_final: 0.6634 (t) REVERT: P 49 ARG cc_start: 0.8146 (mtm180) cc_final: 0.7351 (mtp180) REVERT: P 85 GLU cc_start: 0.8182 (OUTLIER) cc_final: 0.7866 (tp30) REVERT: P 98 GLU cc_start: 0.6561 (pm20) cc_final: 0.6038 (tp30) REVERT: Q 49 ARG cc_start: 0.8066 (mtm180) cc_final: 0.7327 (mtp180) REVERT: Q 98 GLU cc_start: 0.6288 (pm20) cc_final: 0.5844 (tp30) REVERT: R 49 ARG cc_start: 0.8271 (mtm180) cc_final: 0.7522 (mtp180) REVERT: R 60 GLU cc_start: 0.7839 (OUTLIER) cc_final: 0.7444 (tt0) REVERT: R 85 GLU cc_start: 0.8331 (mm-30) cc_final: 0.7930 (tp30) REVERT: R 98 GLU cc_start: 0.6558 (pm20) cc_final: 0.5991 (tp30) REVERT: S 49 ARG cc_start: 0.8035 (mtm180) cc_final: 0.7290 (mmt90) REVERT: S 98 GLU cc_start: 0.6584 (pm20) cc_final: 0.6040 (tp30) REVERT: T 49 ARG cc_start: 0.7979 (mtm180) cc_final: 0.7214 (mtp180) REVERT: T 152 VAL cc_start: 0.7294 (OUTLIER) cc_final: 0.7003 (t) REVERT: T 161 GLN cc_start: 0.8630 (OUTLIER) cc_final: 0.8380 (tp40) REVERT: U 49 ARG cc_start: 0.8062 (mtm180) cc_final: 0.7547 (mtp180) REVERT: U 60 GLU cc_start: 0.7795 (OUTLIER) cc_final: 0.7461 (tt0) REVERT: U 98 GLU cc_start: 0.6632 (pm20) cc_final: 0.6146 (tp30) REVERT: V 49 ARG cc_start: 0.8092 (mtm180) cc_final: 0.7191 (mtp180) REVERT: W 21 SER cc_start: 0.7806 (OUTLIER) cc_final: 0.7594 (p) REVERT: W 49 ARG cc_start: 0.8055 (mtm180) cc_final: 0.7318 (mtp180) REVERT: W 85 GLU cc_start: 0.8068 (mm-30) cc_final: 0.7714 (tp30) REVERT: W 98 GLU cc_start: 0.6567 (pm20) cc_final: 0.6079 (tp30) REVERT: W 152 VAL cc_start: 0.7068 (p) cc_final: 0.6815 (t) REVERT: W 161 GLN cc_start: 0.8363 (tp-100) cc_final: 0.8127 (tp40) REVERT: W 175 ARG cc_start: 0.8691 (ptp-170) cc_final: 0.8100 (ptp-170) REVERT: X 21 SER cc_start: 0.8014 (OUTLIER) cc_final: 0.7784 (p) REVERT: X 49 ARG cc_start: 0.8186 (mtm180) cc_final: 0.7261 (mtp180) REVERT: X 98 GLU cc_start: 0.6518 (pm20) cc_final: 0.6025 (tp30) REVERT: X 152 VAL cc_start: 0.6996 (p) cc_final: 0.6761 (t) REVERT: Y 106 GLU cc_start: 0.7609 (mp0) cc_final: 0.7229 (mp0) REVERT: Y 178 ASP cc_start: 0.8399 (t70) cc_final: 0.8151 (t0) REVERT: Y 215 GLU cc_start: 0.8097 (OUTLIER) cc_final: 0.7422 (mt-10) REVERT: Z 33 GLU cc_start: 0.7964 (OUTLIER) cc_final: 0.7754 (tt0) REVERT: Z 117 LEU cc_start: 0.8636 (tp) cc_final: 0.8430 (tm) REVERT: Z 142 ASN cc_start: 0.8361 (t0) cc_final: 0.8121 (t0) REVERT: Z 212 ASP cc_start: 0.7804 (m-30) cc_final: 0.7517 (t0) REVERT: a 62 ASP cc_start: 0.7568 (m-30) cc_final: 0.7363 (m-30) REVERT: a 185 LYS cc_start: 0.8638 (mttt) cc_final: 0.8118 (mtpt) REVERT: a 212 ASP cc_start: 0.7826 (m-30) cc_final: 0.7550 (t0) REVERT: b 1 MET cc_start: 0.8326 (ttm) cc_final: 0.8097 (ttt) REVERT: b 38 MET cc_start: 0.8564 (mtp) cc_final: 0.8303 (mtp) REVERT: b 62 ASP cc_start: 0.7388 (m-30) cc_final: 0.7166 (m-30) REVERT: b 176 SER cc_start: 0.8662 (p) cc_final: 0.8241 (m) REVERT: b 178 ASP cc_start: 0.8575 (t0) cc_final: 0.8279 (t0) REVERT: b 212 ASP cc_start: 0.8260 (m-30) cc_final: 0.7743 (t0) REVERT: c 178 ASP cc_start: 0.8662 (t0) cc_final: 0.8402 (t0) REVERT: d 62 ASP cc_start: 0.7556 (m-30) cc_final: 0.7210 (m-30) REVERT: d 77 ARG cc_start: 0.7030 (OUTLIER) cc_final: 0.6577 (ttm-80) REVERT: d 135 ASP cc_start: 0.8195 (t70) cc_final: 0.7872 (t0) REVERT: d 185 LYS cc_start: 0.8569 (mttt) cc_final: 0.8091 (mtpt) REVERT: e 56 LYS cc_start: 0.8970 (ttpt) cc_final: 0.8580 (ttmt) REVERT: e 77 ARG cc_start: 0.7389 (mtp85) cc_final: 0.6980 (mtt-85) REVERT: e 212 ASP cc_start: 0.7763 (m-30) cc_final: 0.7425 (t0) REVERT: e 215 GLU cc_start: 0.8103 (OUTLIER) cc_final: 0.7244 (mt-10) REVERT: f 62 ASP cc_start: 0.7433 (m-30) cc_final: 0.7130 (m-30) REVERT: f 212 ASP cc_start: 0.7987 (m-30) cc_final: 0.7701 (t0) REVERT: f 215 GLU cc_start: 0.8195 (OUTLIER) cc_final: 0.7524 (mt-10) REVERT: g 106 GLU cc_start: 0.7632 (OUTLIER) cc_final: 0.7408 (mp0) REVERT: g 112 ASN cc_start: 0.7903 (m110) cc_final: 0.7692 (m110) REVERT: g 212 ASP cc_start: 0.7847 (m-30) cc_final: 0.7573 (t0) REVERT: h 7 ASP cc_start: 0.8491 (OUTLIER) cc_final: 0.8142 (p0) REVERT: h 49 ARG cc_start: 0.7946 (mmm-85) cc_final: 0.7708 (mtt-85) REVERT: h 62 ASP cc_start: 0.7456 (m-30) cc_final: 0.7187 (m-30) REVERT: h 185 LYS cc_start: 0.8600 (mttt) cc_final: 0.8022 (mtpt) REVERT: i 142 ASN cc_start: 0.8255 (t0) cc_final: 0.7986 (t0) REVERT: i 178 ASP cc_start: 0.8453 (t0) cc_final: 0.8250 (t0) REVERT: i 215 GLU cc_start: 0.8231 (OUTLIER) cc_final: 0.7502 (mt-10) REVERT: j 1 MET cc_start: 0.8311 (ttm) cc_final: 0.7823 (ttt) REVERT: j 2 TYR cc_start: 0.8897 (m-80) cc_final: 0.8560 (m-80) REVERT: j 38 MET cc_start: 0.8554 (mtp) cc_final: 0.8103 (mtp) REVERT: j 62 ASP cc_start: 0.7670 (m-30) cc_final: 0.7179 (m-30) REVERT: j 142 ASN cc_start: 0.8227 (t0) cc_final: 0.7883 (t0) REVERT: j 212 ASP cc_start: 0.7993 (m-30) cc_final: 0.7506 (t0) REVERT: k 77 ARG cc_start: 0.6726 (ttm-80) cc_final: 0.6350 (ttm-80) REVERT: k 135 ASP cc_start: 0.8035 (OUTLIER) cc_final: 0.7768 (t70) REVERT: k 185 LYS cc_start: 0.8680 (mttt) cc_final: 0.8200 (mtpt) REVERT: k 212 ASP cc_start: 0.7832 (m-30) cc_final: 0.7569 (t0) REVERT: l 62 ASP cc_start: 0.7372 (m-30) cc_final: 0.6962 (m-30) REVERT: l 212 ASP cc_start: 0.7566 (m-30) cc_final: 0.7086 (t0) REVERT: m 56 LYS cc_start: 0.8951 (ttpt) cc_final: 0.8613 (ttmt) REVERT: m 60 GLU cc_start: 0.8314 (tt0) cc_final: 0.8056 (tp30) REVERT: m 62 ASP cc_start: 0.7698 (m-30) cc_final: 0.7451 (m-30) REVERT: m 108 ASN cc_start: 0.8832 (m-40) cc_final: 0.8507 (m110) REVERT: m 142 ASN cc_start: 0.8264 (t0) cc_final: 0.8059 (t0) REVERT: m 178 ASP cc_start: 0.8616 (t0) cc_final: 0.8402 (t0) REVERT: m 215 GLU cc_start: 0.8175 (OUTLIER) cc_final: 0.7398 (mt-10) REVERT: n 60 GLU cc_start: 0.8145 (OUTLIER) cc_final: 0.7874 (tp30) REVERT: n 62 ASP cc_start: 0.7912 (OUTLIER) cc_final: 0.7712 (t0) REVERT: n 103 GLU cc_start: 0.7608 (tt0) cc_final: 0.7356 (tt0) REVERT: n 178 ASP cc_start: 0.8110 (t0) cc_final: 0.7852 (t0) REVERT: o 1 MET cc_start: 0.8368 (ttm) cc_final: 0.8128 (ttp) REVERT: o 130 LEU cc_start: 0.7330 (OUTLIER) cc_final: 0.6926 (tp) REVERT: o 164 PHE cc_start: 0.8296 (OUTLIER) cc_final: 0.7584 (m-80) REVERT: o 209 ILE cc_start: 0.8193 (OUTLIER) cc_final: 0.7796 (tp) REVERT: o 212 ASP cc_start: 0.8493 (OUTLIER) cc_final: 0.8282 (m-30) REVERT: o 225 SER cc_start: 0.9198 (OUTLIER) cc_final: 0.8868 (m) REVERT: p 77 ARG cc_start: 0.7021 (ttp-170) cc_final: 0.6804 (ttm170) REVERT: q 1 MET cc_start: 0.8392 (ttm) cc_final: 0.8042 (ttm) REVERT: q 144 ASN cc_start: 0.8552 (m-40) cc_final: 0.8298 (m-40) REVERT: r 1 MET cc_start: 0.8444 (ttm) cc_final: 0.8141 (ttt) REVERT: r 60 GLU cc_start: 0.8257 (OUTLIER) cc_final: 0.7964 (tp30) REVERT: r 130 LEU cc_start: 0.7429 (OUTLIER) cc_final: 0.7012 (tm) REVERT: r 144 ASN cc_start: 0.8590 (m-40) cc_final: 0.8369 (m110) REVERT: r 223 ASP cc_start: 0.8572 (m-30) cc_final: 0.8294 (m-30) REVERT: s 1 MET cc_start: 0.8350 (ttm) cc_final: 0.7916 (ttt) REVERT: s 7 ASP cc_start: 0.8765 (p0) cc_final: 0.8547 (p0) REVERT: s 9 ARG cc_start: 0.8655 (OUTLIER) cc_final: 0.7310 (mmp-170) REVERT: s 60 GLU cc_start: 0.8188 (OUTLIER) cc_final: 0.7910 (tp30) REVERT: s 106 GLU cc_start: 0.7555 (mt-10) cc_final: 0.7293 (mt-10) REVERT: s 144 ASN cc_start: 0.8580 (m-40) cc_final: 0.8358 (m110) REVERT: s 212 ASP cc_start: 0.8531 (OUTLIER) cc_final: 0.8294 (m-30) REVERT: t 79 LYS cc_start: 0.7104 (mmmt) cc_final: 0.6849 (mmmt) REVERT: t 102 TYR cc_start: 0.8960 (m-80) cc_final: 0.8654 (m-80) REVERT: t 103 GLU cc_start: 0.7672 (tt0) cc_final: 0.7334 (tt0) REVERT: t 106 GLU cc_start: 0.7760 (mt-10) cc_final: 0.7403 (mt-10) REVERT: t 130 LEU cc_start: 0.7491 (OUTLIER) cc_final: 0.7078 (tp) REVERT: t 178 ASP cc_start: 0.8192 (t70) cc_final: 0.7961 (t0) REVERT: t 180 ARG cc_start: 0.7923 (tmm160) cc_final: 0.7591 (mtp-110) REVERT: u 102 TYR cc_start: 0.8781 (m-80) cc_final: 0.8374 (m-80) REVERT: u 132 THR cc_start: 0.8291 (OUTLIER) cc_final: 0.8073 (t) REVERT: u 155 THR cc_start: 0.5564 (OUTLIER) cc_final: 0.5319 (p) REVERT: u 178 ASP cc_start: 0.8257 (t70) cc_final: 0.7997 (t0) REVERT: u 198 ASP cc_start: 0.8184 (m-30) cc_final: 0.7881 (m-30) REVERT: u 209 ILE cc_start: 0.8123 (OUTLIER) cc_final: 0.7891 (tp) REVERT: v 1 MET cc_start: 0.8430 (ttm) cc_final: 0.8198 (ttp) REVERT: v 147 GLU cc_start: 0.8554 (OUTLIER) cc_final: 0.8322 (tt0) REVERT: v 155 THR cc_start: 0.5921 (OUTLIER) cc_final: 0.5539 (p) REVERT: v 180 ARG cc_start: 0.7794 (tmm160) cc_final: 0.7548 (mtp-110) REVERT: v 225 SER cc_start: 0.9188 (OUTLIER) cc_final: 0.8914 (m) REVERT: w 62 ASP cc_start: 0.7916 (OUTLIER) cc_final: 0.7423 (m-30) REVERT: w 85 GLU cc_start: 0.7577 (OUTLIER) cc_final: 0.7206 (tp30) REVERT: w 103 GLU cc_start: 0.7677 (tt0) cc_final: 0.7445 (tt0) REVERT: x 2 TYR cc_start: 0.9071 (m-80) cc_final: 0.8805 (m-80) REVERT: y 85 GLU cc_start: 0.7673 (OUTLIER) cc_final: 0.7306 (tp30) REVERT: y 101 GLU cc_start: 0.7063 (mp0) cc_final: 0.6793 (mp0) REVERT: y 178 ASP cc_start: 0.8350 (t70) cc_final: 0.8047 (t0) REVERT: y 180 ARG cc_start: 0.7992 (tmm160) cc_final: 0.7665 (mtp-110) REVERT: y 215 GLU cc_start: 0.8429 (OUTLIER) cc_final: 0.7813 (mt-10) REVERT: z 1 MET cc_start: 0.8412 (ttm) cc_final: 0.8128 (ttt) REVERT: z 7 ASP cc_start: 0.8692 (p0) cc_final: 0.8478 (p0) REVERT: z 9 ARG cc_start: 0.8665 (OUTLIER) cc_final: 0.8448 (mmp-170) REVERT: z 144 ASN cc_start: 0.8701 (m-40) cc_final: 0.8491 (m110) REVERT: z 158 GLU cc_start: 0.7501 (OUTLIER) cc_final: 0.7212 (tp30) REVERT: z 178 ASP cc_start: 0.8191 (t70) cc_final: 0.7958 (t0) REVERT: z 223 ASP cc_start: 0.8606 (m-30) cc_final: 0.8360 (m-30) REVERT: 1 9 ARG cc_start: 0.8575 (OUTLIER) cc_final: 0.7859 (mmp-170) REVERT: 1 175 ARG cc_start: 0.8102 (OUTLIER) cc_final: 0.7678 (ptp-170) REVERT: 2 9 ARG cc_start: 0.8672 (OUTLIER) cc_final: 0.7222 (mmp-170) REVERT: 2 178 ASP cc_start: 0.8333 (t70) cc_final: 0.8095 (t0) REVERT: 3 1 MET cc_start: 0.7977 (ttm) cc_final: 0.7713 (ttt) REVERT: 3 120 ASN cc_start: 0.8389 (t0) cc_final: 0.7913 (t0) REVERT: 4 1 MET cc_start: 0.7856 (ttm) cc_final: 0.7443 (ttt) REVERT: 4 101 GLU cc_start: 0.6961 (OUTLIER) cc_final: 0.6448 (mp0) REVERT: 4 112 ASN cc_start: 0.8505 (m110) cc_final: 0.8300 (m-40) REVERT: 4 159 LEU cc_start: 0.6162 (OUTLIER) cc_final: 0.5949 (mt) REVERT: 4 180 ARG cc_start: 0.7879 (OUTLIER) cc_final: 0.7493 (tmm160) REVERT: 4 195 ILE cc_start: 0.8698 (mt) cc_final: 0.8494 (mp) REVERT: 4 222 TYR cc_start: 0.8990 (m-80) cc_final: 0.8773 (m-80) REVERT: 6 79 LYS cc_start: 0.7765 (mmmt) cc_final: 0.7408 (tptt) REVERT: 6 101 GLU cc_start: 0.7312 (OUTLIER) cc_final: 0.6357 (mp0) REVERT: 6 142 ASN cc_start: 0.8410 (t0) cc_final: 0.8174 (t0) REVERT: 6 159 LEU cc_start: 0.6634 (OUTLIER) cc_final: 0.6293 (tp) REVERT: 6 201 ARG cc_start: 0.8514 (ttm170) cc_final: 0.8101 (ttt180) REVERT: 7 1 MET cc_start: 0.7991 (ttm) cc_final: 0.7418 (ttm) REVERT: 7 38 MET cc_start: 0.8487 (mtm) cc_final: 0.8265 (mtm) REVERT: 7 77 ARG cc_start: 0.8486 (ttp-110) cc_final: 0.8071 (ttm110) REVERT: 7 175 ARG cc_start: 0.8659 (OUTLIER) cc_final: 0.7369 (ptm160) REVERT: 8 1 MET cc_start: 0.7974 (ttm) cc_final: 0.7716 (ttt) REVERT: 8 88 LEU cc_start: 0.8704 (OUTLIER) cc_final: 0.8396 (tt) REVERT: 9 120 ASN cc_start: 0.8134 (t0) cc_final: 0.7643 (t0) REVERT: 9 159 LEU cc_start: 0.6441 (OUTLIER) cc_final: 0.6085 (tp) REVERT: 9 195 ILE cc_start: 0.8811 (mt) cc_final: 0.8599 (mp) REVERT: 9 222 TYR cc_start: 0.9065 (m-80) cc_final: 0.8730 (m-80) REVERT: 0 2 TYR cc_start: 0.8801 (m-80) cc_final: 0.8541 (m-80) REVERT: 0 120 ASN cc_start: 0.8206 (t0) cc_final: 0.7753 (t0) REVERT: 0A 79 LYS cc_start: 0.7904 (mmmt) cc_final: 0.7656 (mmtt) REVERT: 0A 120 ASN cc_start: 0.8228 (t0) cc_final: 0.7720 (t0) REVERT: 0A 222 TYR cc_start: 0.9048 (m-80) cc_final: 0.8690 (m-80) REVERT: 0B 77 ARG cc_start: 0.8303 (ttp-170) cc_final: 0.8023 (ttm110) REVERT: 0B 201 ARG cc_start: 0.8586 (ttm170) cc_final: 0.8241 (tpp80) REVERT: 0C 79 LYS cc_start: 0.7804 (mptm) cc_final: 0.7541 (mmtt) REVERT: 0C 101 GLU cc_start: 0.7147 (OUTLIER) cc_final: 0.6395 (mp0) REVERT: 0C 201 ARG cc_start: 0.8689 (OUTLIER) cc_final: 0.8420 (tpp80) REVERT: 0D 1 MET cc_start: 0.7894 (ttm) cc_final: 0.7462 (ttt) REVERT: 0D 201 ARG cc_start: 0.8685 (ttm170) cc_final: 0.8413 (tpp80) REVERT: 0E 38 MET cc_start: 0.8464 (mtp) cc_final: 0.8150 (mtm) REVERT: 0E 79 LYS cc_start: 0.8005 (mmmt) cc_final: 0.7660 (tptt) REVERT: 0E 120 ASN cc_start: 0.8181 (t0) cc_final: 0.7545 (t0) REVERT: 0F 1 MET cc_start: 0.7966 (ttm) cc_final: 0.7603 (ttt) REVERT: 0F 88 LEU cc_start: 0.8572 (OUTLIER) cc_final: 0.8294 (tt) REVERT: 0F 101 GLU cc_start: 0.7404 (OUTLIER) cc_final: 0.6653 (mp0) REVERT: 0F 126 THR cc_start: 0.9106 (OUTLIER) cc_final: 0.8843 (m) REVERT: 0F 201 ARG cc_start: 0.8757 (ttm170) cc_final: 0.8388 (ttm-80) REVERT: 0F 222 TYR cc_start: 0.9048 (m-80) cc_final: 0.8704 (m-80) REVERT: 0G 101 GLU cc_start: 0.7327 (OUTLIER) cc_final: 0.6551 (mp0) REVERT: 0G 108 ASN cc_start: 0.8945 (m-40) cc_final: 0.8548 (m-40) REVERT: 0G 120 ASN cc_start: 0.8054 (t0) cc_final: 0.7633 (t0) outliers start: 821 outliers final: 308 residues processed: 2551 average time/residue: 1.5641 time to fit residues: 5624.4407 Evaluate side-chains 1915 residues out of total 11160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 375 poor density : 1540 time to evaluate : 8.579 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain J residue 111 SER Chi-restraints excluded: chain J residue 126 THR Chi-restraints excluded: chain J residue 152 VAL Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain J residue 225 SER Chi-restraints excluded: chain K residue 60 GLU Chi-restraints excluded: chain K residue 101 GLU Chi-restraints excluded: chain K residue 114 VAL Chi-restraints excluded: chain K residue 124 THR Chi-restraints excluded: chain K residue 155 THR Chi-restraints excluded: chain K residue 225 SER Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 83 VAL Chi-restraints excluded: chain L residue 101 GLU Chi-restraints excluded: chain L residue 124 THR Chi-restraints excluded: chain M residue 21 SER Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 111 SER Chi-restraints excluded: chain M residue 124 THR Chi-restraints excluded: chain M residue 147 GLU Chi-restraints excluded: chain M residue 155 THR Chi-restraints excluded: chain M residue 178 ASP Chi-restraints excluded: chain N residue 60 GLU Chi-restraints excluded: chain N residue 85 GLU Chi-restraints excluded: chain N residue 101 GLU Chi-restraints excluded: chain N residue 124 THR Chi-restraints excluded: chain N residue 126 THR Chi-restraints excluded: chain N residue 155 THR Chi-restraints excluded: chain N residue 178 ASP Chi-restraints excluded: chain O residue 60 GLU Chi-restraints excluded: chain O residue 114 VAL Chi-restraints excluded: chain O residue 124 THR Chi-restraints excluded: chain O residue 147 GLU Chi-restraints excluded: chain O residue 155 THR Chi-restraints excluded: chain O residue 178 ASP Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 101 GLU Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 155 THR Chi-restraints excluded: chain Q residue 124 THR Chi-restraints excluded: chain Q residue 126 THR Chi-restraints excluded: chain Q residue 155 THR Chi-restraints excluded: chain Q residue 191 SER Chi-restraints excluded: chain R residue 21 SER Chi-restraints excluded: chain R residue 60 GLU Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 101 GLU Chi-restraints excluded: chain R residue 111 SER Chi-restraints excluded: chain R residue 114 VAL Chi-restraints excluded: chain R residue 124 THR Chi-restraints excluded: chain R residue 155 THR Chi-restraints excluded: chain R residue 225 SER Chi-restraints excluded: chain S residue 13 SER Chi-restraints excluded: chain S residue 101 GLU Chi-restraints excluded: chain S residue 124 THR Chi-restraints excluded: chain S residue 178 ASP Chi-restraints excluded: chain S residue 225 SER Chi-restraints excluded: chain T residue 64 VAL Chi-restraints excluded: chain T residue 101 GLU Chi-restraints excluded: chain T residue 152 VAL Chi-restraints excluded: chain T residue 155 THR Chi-restraints excluded: chain T residue 161 GLN Chi-restraints excluded: chain T residue 178 ASP Chi-restraints excluded: chain U residue 60 GLU Chi-restraints excluded: chain U residue 124 THR Chi-restraints excluded: chain U residue 147 GLU Chi-restraints excluded: chain U residue 155 THR Chi-restraints excluded: chain V residue 64 VAL Chi-restraints excluded: chain V residue 124 THR Chi-restraints excluded: chain V residue 155 THR Chi-restraints excluded: chain W residue 21 SER Chi-restraints excluded: chain W residue 124 THR Chi-restraints excluded: chain W residue 155 THR Chi-restraints excluded: chain X residue 21 SER Chi-restraints excluded: chain X residue 64 VAL Chi-restraints excluded: chain X residue 111 SER Chi-restraints excluded: chain X residue 124 THR Chi-restraints excluded: chain X residue 155 THR Chi-restraints excluded: chain X residue 178 ASP Chi-restraints excluded: chain Y residue 6 VAL Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 64 VAL Chi-restraints excluded: chain Y residue 130 LEU Chi-restraints excluded: chain Y residue 132 THR Chi-restraints excluded: chain Y residue 155 THR Chi-restraints excluded: chain Y residue 159 LEU Chi-restraints excluded: chain Y residue 164 PHE Chi-restraints excluded: chain Y residue 191 SER Chi-restraints excluded: chain Y residue 215 GLU Chi-restraints excluded: chain Z residue 6 VAL Chi-restraints excluded: chain Z residue 33 GLU Chi-restraints excluded: chain Z residue 64 VAL Chi-restraints excluded: chain Z residue 132 THR Chi-restraints excluded: chain Z residue 155 THR Chi-restraints excluded: chain Z residue 164 PHE Chi-restraints excluded: chain a residue 6 VAL Chi-restraints excluded: chain a residue 130 LEU Chi-restraints excluded: chain a residue 132 THR Chi-restraints excluded: chain a residue 155 THR Chi-restraints excluded: chain a residue 164 PHE Chi-restraints excluded: chain a residue 181 THR Chi-restraints excluded: chain b residue 6 VAL Chi-restraints excluded: chain b residue 13 SER Chi-restraints excluded: chain b residue 28 SER Chi-restraints excluded: chain b residue 132 THR Chi-restraints excluded: chain b residue 155 THR Chi-restraints excluded: chain b residue 159 LEU Chi-restraints excluded: chain b residue 164 PHE Chi-restraints excluded: chain b residue 181 THR Chi-restraints excluded: chain c residue 6 VAL Chi-restraints excluded: chain c residue 13 SER Chi-restraints excluded: chain c residue 64 VAL Chi-restraints excluded: chain c residue 132 THR Chi-restraints excluded: chain c residue 155 THR Chi-restraints excluded: chain c residue 164 PHE Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 77 ARG Chi-restraints excluded: chain d residue 130 LEU Chi-restraints excluded: chain d residue 164 PHE Chi-restraints excluded: chain e residue 6 VAL Chi-restraints excluded: chain e residue 13 SER Chi-restraints excluded: chain e residue 64 VAL Chi-restraints excluded: chain e residue 132 THR Chi-restraints excluded: chain e residue 155 THR Chi-restraints excluded: chain e residue 164 PHE Chi-restraints excluded: chain e residue 215 GLU Chi-restraints excluded: chain f residue 6 VAL Chi-restraints excluded: chain f residue 13 SER Chi-restraints excluded: chain f residue 64 VAL Chi-restraints excluded: chain f residue 130 LEU Chi-restraints excluded: chain f residue 132 THR Chi-restraints excluded: chain f residue 155 THR Chi-restraints excluded: chain f residue 164 PHE Chi-restraints excluded: chain f residue 215 GLU Chi-restraints excluded: chain g residue 6 VAL Chi-restraints excluded: chain g residue 77 ARG Chi-restraints excluded: chain g residue 106 GLU Chi-restraints excluded: chain g residue 132 THR Chi-restraints excluded: chain g residue 155 THR Chi-restraints excluded: chain g residue 156 THR Chi-restraints excluded: chain g residue 191 SER Chi-restraints excluded: chain h residue 6 VAL Chi-restraints excluded: chain h residue 7 ASP Chi-restraints excluded: chain h residue 132 THR Chi-restraints excluded: chain h residue 155 THR Chi-restraints excluded: chain h residue 181 THR Chi-restraints excluded: chain i residue 64 VAL Chi-restraints excluded: chain i residue 132 THR Chi-restraints excluded: chain i residue 155 THR Chi-restraints excluded: chain i residue 156 THR Chi-restraints excluded: chain i residue 164 PHE Chi-restraints excluded: chain i residue 181 THR Chi-restraints excluded: chain i residue 215 GLU Chi-restraints excluded: chain j residue 6 VAL Chi-restraints excluded: chain j residue 13 SER Chi-restraints excluded: chain j residue 155 THR Chi-restraints excluded: chain j residue 164 PHE Chi-restraints excluded: chain k residue 6 VAL Chi-restraints excluded: chain k residue 13 SER Chi-restraints excluded: chain k residue 130 LEU Chi-restraints excluded: chain k residue 132 THR Chi-restraints excluded: chain k residue 135 ASP Chi-restraints excluded: chain k residue 164 PHE Chi-restraints excluded: chain l residue 6 VAL Chi-restraints excluded: chain l residue 116 GLU Chi-restraints excluded: chain l residue 130 LEU Chi-restraints excluded: chain l residue 132 THR Chi-restraints excluded: chain l residue 155 THR Chi-restraints excluded: chain l residue 164 PHE Chi-restraints excluded: chain m residue 13 SER Chi-restraints excluded: chain m residue 28 SER Chi-restraints excluded: chain m residue 64 VAL Chi-restraints excluded: chain m residue 147 GLU Chi-restraints excluded: chain m residue 164 PHE Chi-restraints excluded: chain m residue 191 SER Chi-restraints excluded: chain m residue 215 GLU Chi-restraints excluded: chain n residue 13 SER Chi-restraints excluded: chain n residue 60 GLU Chi-restraints excluded: chain n residue 62 ASP Chi-restraints excluded: chain n residue 64 VAL Chi-restraints excluded: chain n residue 132 THR Chi-restraints excluded: chain n residue 156 THR Chi-restraints excluded: chain n residue 164 PHE Chi-restraints excluded: chain n residue 229 CYS Chi-restraints excluded: chain o residue 23 CYS Chi-restraints excluded: chain o residue 64 VAL Chi-restraints excluded: chain o residue 130 LEU Chi-restraints excluded: chain o residue 156 THR Chi-restraints excluded: chain o residue 164 PHE Chi-restraints excluded: chain o residue 209 ILE Chi-restraints excluded: chain o residue 212 ASP Chi-restraints excluded: chain o residue 225 SER Chi-restraints excluded: chain p residue 10 ASN Chi-restraints excluded: chain p residue 13 SER Chi-restraints excluded: chain p residue 156 THR Chi-restraints excluded: chain p residue 225 SER Chi-restraints excluded: chain q residue 13 SER Chi-restraints excluded: chain q residue 64 VAL Chi-restraints excluded: chain q residue 152 VAL Chi-restraints excluded: chain q residue 164 PHE Chi-restraints excluded: chain q residue 225 SER Chi-restraints excluded: chain q residue 229 CYS Chi-restraints excluded: chain r residue 13 SER Chi-restraints excluded: chain r residue 60 GLU Chi-restraints excluded: chain r residue 85 GLU Chi-restraints excluded: chain r residue 130 LEU Chi-restraints excluded: chain r residue 132 THR Chi-restraints excluded: chain r residue 152 VAL Chi-restraints excluded: chain r residue 164 PHE Chi-restraints excluded: chain r residue 229 CYS Chi-restraints excluded: chain s residue 9 ARG Chi-restraints excluded: chain s residue 13 SER Chi-restraints excluded: chain s residue 60 GLU Chi-restraints excluded: chain s residue 64 VAL Chi-restraints excluded: chain s residue 132 THR Chi-restraints excluded: chain s residue 156 THR Chi-restraints excluded: chain s residue 164 PHE Chi-restraints excluded: chain s residue 209 ILE Chi-restraints excluded: chain s residue 212 ASP Chi-restraints excluded: chain s residue 225 SER Chi-restraints excluded: chain s residue 229 CYS Chi-restraints excluded: chain t residue 64 VAL Chi-restraints excluded: chain t residue 130 LEU Chi-restraints excluded: chain t residue 156 THR Chi-restraints excluded: chain t residue 191 SER Chi-restraints excluded: chain t residue 225 SER Chi-restraints excluded: chain t residue 229 CYS Chi-restraints excluded: chain u residue 13 SER Chi-restraints excluded: chain u residue 132 THR Chi-restraints excluded: chain u residue 155 THR Chi-restraints excluded: chain u residue 156 THR Chi-restraints excluded: chain u residue 209 ILE Chi-restraints excluded: chain u residue 229 CYS Chi-restraints excluded: chain v residue 64 VAL Chi-restraints excluded: chain v residue 147 GLU Chi-restraints excluded: chain v residue 155 THR Chi-restraints excluded: chain v residue 156 THR Chi-restraints excluded: chain v residue 164 PHE Chi-restraints excluded: chain v residue 191 SER Chi-restraints excluded: chain v residue 225 SER Chi-restraints excluded: chain v residue 229 CYS Chi-restraints excluded: chain w residue 62 ASP Chi-restraints excluded: chain w residue 64 VAL Chi-restraints excluded: chain w residue 85 GLU Chi-restraints excluded: chain w residue 156 THR Chi-restraints excluded: chain w residue 164 PHE Chi-restraints excluded: chain x residue 64 VAL Chi-restraints excluded: chain x residue 156 THR Chi-restraints excluded: chain x residue 164 PHE Chi-restraints excluded: chain x residue 225 SER Chi-restraints excluded: chain x residue 229 CYS Chi-restraints excluded: chain y residue 13 SER Chi-restraints excluded: chain y residue 85 GLU Chi-restraints excluded: chain y residue 132 THR Chi-restraints excluded: chain y residue 156 THR Chi-restraints excluded: chain y residue 215 GLU Chi-restraints excluded: chain y residue 225 SER Chi-restraints excluded: chain y residue 229 CYS Chi-restraints excluded: chain z residue 9 ARG Chi-restraints excluded: chain z residue 64 VAL Chi-restraints excluded: chain z residue 156 THR Chi-restraints excluded: chain z residue 158 GLU Chi-restraints excluded: chain z residue 164 PHE Chi-restraints excluded: chain z residue 191 SER Chi-restraints excluded: chain z residue 229 CYS Chi-restraints excluded: chain 1 residue 9 ARG Chi-restraints excluded: chain 1 residue 64 VAL Chi-restraints excluded: chain 1 residue 152 VAL Chi-restraints excluded: chain 1 residue 156 THR Chi-restraints excluded: chain 1 residue 164 PHE Chi-restraints excluded: chain 1 residue 175 ARG Chi-restraints excluded: chain 2 residue 9 ARG Chi-restraints excluded: chain 2 residue 132 THR Chi-restraints excluded: chain 2 residue 164 PHE Chi-restraints excluded: chain 2 residue 229 CYS Chi-restraints excluded: chain 3 residue 6 VAL Chi-restraints excluded: chain 3 residue 13 SER Chi-restraints excluded: chain 3 residue 23 CYS Chi-restraints excluded: chain 3 residue 116 GLU Chi-restraints excluded: chain 3 residue 180 ARG Chi-restraints excluded: chain 4 residue 6 VAL Chi-restraints excluded: chain 4 residue 101 GLU Chi-restraints excluded: chain 4 residue 114 VAL Chi-restraints excluded: chain 4 residue 159 LEU Chi-restraints excluded: chain 4 residue 165 THR Chi-restraints excluded: chain 4 residue 166 THR Chi-restraints excluded: chain 4 residue 180 ARG Chi-restraints excluded: chain 4 residue 229 CYS Chi-restraints excluded: chain 5 residue 6 VAL Chi-restraints excluded: chain 5 residue 114 VAL Chi-restraints excluded: chain 5 residue 116 GLU Chi-restraints excluded: chain 5 residue 126 THR Chi-restraints excluded: chain 5 residue 156 THR Chi-restraints excluded: chain 5 residue 225 SER Chi-restraints excluded: chain 6 residue 6 VAL Chi-restraints excluded: chain 6 residue 13 SER Chi-restraints excluded: chain 6 residue 101 GLU Chi-restraints excluded: chain 6 residue 126 THR Chi-restraints excluded: chain 6 residue 159 LEU Chi-restraints excluded: chain 6 residue 180 ARG Chi-restraints excluded: chain 6 residue 229 CYS Chi-restraints excluded: chain 7 residue 6 VAL Chi-restraints excluded: chain 7 residue 78 THR Chi-restraints excluded: chain 7 residue 114 VAL Chi-restraints excluded: chain 7 residue 116 GLU Chi-restraints excluded: chain 7 residue 126 THR Chi-restraints excluded: chain 7 residue 156 THR Chi-restraints excluded: chain 7 residue 175 ARG Chi-restraints excluded: chain 7 residue 180 ARG Chi-restraints excluded: chain 8 residue 6 VAL Chi-restraints excluded: chain 8 residue 13 SER Chi-restraints excluded: chain 8 residue 23 CYS Chi-restraints excluded: chain 8 residue 53 LEU Chi-restraints excluded: chain 8 residue 88 LEU Chi-restraints excluded: chain 8 residue 156 THR Chi-restraints excluded: chain 9 residue 6 VAL Chi-restraints excluded: chain 9 residue 114 VAL Chi-restraints excluded: chain 9 residue 159 LEU Chi-restraints excluded: chain 9 residue 229 CYS Chi-restraints excluded: chain 0 residue 6 VAL Chi-restraints excluded: chain 0 residue 116 GLU Chi-restraints excluded: chain 0 residue 126 THR Chi-restraints excluded: chain 0 residue 156 THR Chi-restraints excluded: chain 0 residue 180 ARG Chi-restraints excluded: chain 0A residue 6 VAL Chi-restraints excluded: chain 0A residue 13 SER Chi-restraints excluded: chain 0A residue 23 CYS Chi-restraints excluded: chain 0A residue 53 LEU Chi-restraints excluded: chain 0A residue 62 ASP Chi-restraints excluded: chain 0A residue 114 VAL Chi-restraints excluded: chain 0A residue 126 THR Chi-restraints excluded: chain 0A residue 159 LEU Chi-restraints excluded: chain 0A residue 180 ARG Chi-restraints excluded: chain 0B residue 6 VAL Chi-restraints excluded: chain 0B residue 13 SER Chi-restraints excluded: chain 0B residue 101 GLU Chi-restraints excluded: chain 0B residue 116 GLU Chi-restraints excluded: chain 0B residue 156 THR Chi-restraints excluded: chain 0B residue 180 ARG Chi-restraints excluded: chain 0B residue 229 CYS Chi-restraints excluded: chain 0C residue 6 VAL Chi-restraints excluded: chain 0C residue 23 CYS Chi-restraints excluded: chain 0C residue 101 GLU Chi-restraints excluded: chain 0C residue 114 VAL Chi-restraints excluded: chain 0C residue 116 GLU Chi-restraints excluded: chain 0C residue 126 THR Chi-restraints excluded: chain 0C residue 201 ARG Chi-restraints excluded: chain 0C residue 229 CYS Chi-restraints excluded: chain 0D residue 6 VAL Chi-restraints excluded: chain 0D residue 78 THR Chi-restraints excluded: chain 0D residue 114 VAL Chi-restraints excluded: chain 0D residue 126 THR Chi-restraints excluded: chain 0D residue 156 THR Chi-restraints excluded: chain 0D residue 180 ARG Chi-restraints excluded: chain 0D residue 221 CYS Chi-restraints excluded: chain 0D residue 229 CYS Chi-restraints excluded: chain 0E residue 6 VAL Chi-restraints excluded: chain 0E residue 101 GLU Chi-restraints excluded: chain 0E residue 114 VAL Chi-restraints excluded: chain 0E residue 126 THR Chi-restraints excluded: chain 0E residue 156 THR Chi-restraints excluded: chain 0E residue 225 SER Chi-restraints excluded: chain 0F residue 6 VAL Chi-restraints excluded: chain 0F residue 23 CYS Chi-restraints excluded: chain 0F residue 88 LEU Chi-restraints excluded: chain 0F residue 101 GLU Chi-restraints excluded: chain 0F residue 126 THR Chi-restraints excluded: chain 0F residue 156 THR Chi-restraints excluded: chain 0F residue 225 SER Chi-restraints excluded: chain 0F residue 229 CYS Chi-restraints excluded: chain 0G residue 6 VAL Chi-restraints excluded: chain 0G residue 101 GLU Chi-restraints excluded: chain 0G residue 229 CYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 666 optimal weight: 0.0370 chunk 372 optimal weight: 3.9990 chunk 997 optimal weight: 4.9990 chunk 816 optimal weight: 1.9990 chunk 330 optimal weight: 5.9990 chunk 1200 optimal weight: 2.9990 chunk 1297 optimal weight: 4.9990 chunk 1069 optimal weight: 10.0000 chunk 1190 optimal weight: 5.9990 chunk 409 optimal weight: 0.9990 chunk 963 optimal weight: 4.9990 overall best weight: 2.0066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 142 ASN K 142 ASN ** K 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 142 ASN M 161 GLN N 120 ASN N 142 ASN O 55 ASN O 142 ASN P 142 ASN Q 142 ASN Q 161 GLN R 142 ASN R 161 GLN S 55 ASN S 108 ASN S 142 ASN S 161 GLN T 142 ASN U 142 ASN U 161 GLN V 142 ASN W 108 ASN W 120 ASN W 142 ASN X 142 ASN ** X 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 142 ASN a 55 ASN b 142 ASN c 142 ASN d 142 ASN e 55 ASN h 55 ASN i 112 ASN j 55 ASN m 55 ASN ** o 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 144 ASN ** p 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 10 ASN u 55 ASN v 55 ASN x 10 ASN ** x 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 55 ASN 0 55 ASN 0 142 ASN 0A 55 ASN 0A 142 ASN Total number of N/Q/H flips: 45 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8328 moved from start: 0.2984 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.081 103380 Z= 0.278 Angle : 0.651 9.507 141300 Z= 0.339 Chirality : 0.050 0.179 15780 Planarity : 0.006 0.077 18780 Dihedral : 5.820 63.271 14517 Min Nonbonded Distance : 2.131 Molprobity Statistics. All-atom Clashscore : 7.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.48 % Favored : 91.52 % Rotamer: Outliers : 7.31 % Allowed : 26.12 % Favored : 66.57 % 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: -1.63 (0.07), residues: 13140 helix: None (None), residues: 0 sheet: 0.07 (0.07), residues: 6120 loop : -2.25 (0.07), residues: 7020 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP0D 138 HIS 0.003 0.001 HIS 5 182 PHE 0.016 0.001 PHE j 186 TYR 0.015 0.001 TYR0A 222 ARG 0.010 0.001 ARG h 175 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2437 residues out of total 11160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 816 poor density : 1621 time to evaluate : 8.952 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: J 60 GLU cc_start: 0.7903 (OUTLIER) cc_final: 0.7315 (tm-30) REVERT: J 62 ASP cc_start: 0.7689 (m-30) cc_final: 0.7166 (m-30) REVERT: J 88 LEU cc_start: 0.8357 (OUTLIER) cc_final: 0.7996 (mp) REVERT: J 152 VAL cc_start: 0.7306 (OUTLIER) cc_final: 0.7080 (t) REVERT: J 161 GLN cc_start: 0.8247 (tp-100) cc_final: 0.7961 (tp40) REVERT: K 56 LYS cc_start: 0.8715 (ttmm) cc_final: 0.8368 (ttpt) REVERT: K 60 GLU cc_start: 0.7818 (OUTLIER) cc_final: 0.7226 (tt0) REVERT: K 62 ASP cc_start: 0.7524 (m-30) cc_final: 0.7041 (m-30) REVERT: K 111 SER cc_start: 0.8842 (m) cc_final: 0.8343 (p) REVERT: M 60 GLU cc_start: 0.7850 (OUTLIER) cc_final: 0.7577 (tt0) REVERT: M 147 GLU cc_start: 0.8706 (OUTLIER) cc_final: 0.8491 (tt0) REVERT: O 60 GLU cc_start: 0.7777 (OUTLIER) cc_final: 0.7519 (tt0) REVERT: O 98 GLU cc_start: 0.6529 (pm20) cc_final: 0.5867 (tp30) REVERT: O 147 GLU cc_start: 0.8705 (OUTLIER) cc_final: 0.8310 (tt0) REVERT: O 152 VAL cc_start: 0.7404 (p) cc_final: 0.7183 (t) REVERT: O 159 LEU cc_start: 0.6603 (OUTLIER) cc_final: 0.6376 (mm) REVERT: R 98 GLU cc_start: 0.6567 (pm20) cc_final: 0.5850 (tp30) REVERT: T 152 VAL cc_start: 0.7415 (OUTLIER) cc_final: 0.7161 (t) REVERT: T 161 GLN cc_start: 0.8649 (OUTLIER) cc_final: 0.8373 (tp40) REVERT: U 49 ARG cc_start: 0.8215 (mtm180) cc_final: 0.7597 (mtp180) REVERT: U 60 GLU cc_start: 0.7865 (OUTLIER) cc_final: 0.7556 (tt0) REVERT: V 1 MET cc_start: 0.9006 (ttm) cc_final: 0.8746 (ttp) REVERT: V 98 GLU cc_start: 0.6325 (pm20) cc_final: 0.5688 (tp30) REVERT: W 152 VAL cc_start: 0.7108 (p) cc_final: 0.6846 (t) REVERT: W 175 ARG cc_start: 0.8803 (ptp-170) cc_final: 0.8160 (ptp-170) REVERT: X 98 GLU cc_start: 0.6612 (pm20) cc_final: 0.6147 (tp30) REVERT: X 152 VAL cc_start: 0.7285 (p) cc_final: 0.7069 (t) REVERT: Y 101 GLU cc_start: 0.7458 (mt-10) cc_final: 0.7067 (mp0) REVERT: Y 212 ASP cc_start: 0.7961 (m-30) cc_final: 0.7527 (t0) REVERT: Y 215 GLU cc_start: 0.8128 (OUTLIER) cc_final: 0.7500 (mt-10) REVERT: Z 33 GLU cc_start: 0.7938 (OUTLIER) cc_final: 0.7732 (tt0) REVERT: Z 142 ASN cc_start: 0.8476 (t0) cc_final: 0.8247 (t0) REVERT: Z 212 ASP cc_start: 0.7928 (m-30) cc_final: 0.7648 (t0) REVERT: a 62 ASP cc_start: 0.7447 (m-30) cc_final: 0.7235 (m-30) REVERT: a 185 LYS cc_start: 0.8633 (mttt) cc_final: 0.8140 (mtpt) REVERT: b 1 MET cc_start: 0.8381 (ttm) cc_final: 0.8082 (ttt) REVERT: b 38 MET cc_start: 0.8573 (mtp) cc_final: 0.8300 (mtp) REVERT: b 106 GLU cc_start: 0.7683 (mp0) cc_final: 0.7478 (mp0) REVERT: b 212 ASP cc_start: 0.8322 (m-30) cc_final: 0.7780 (t0) REVERT: c 77 ARG cc_start: 0.7273 (OUTLIER) cc_final: 0.6889 (mtp85) REVERT: d 57 THR cc_start: 0.9328 (OUTLIER) cc_final: 0.9035 (m) REVERT: d 62 ASP cc_start: 0.7539 (m-30) cc_final: 0.7203 (m-30) REVERT: d 185 LYS cc_start: 0.8606 (mttt) cc_final: 0.8146 (mtpt) REVERT: d 212 ASP cc_start: 0.8126 (m-30) cc_final: 0.7627 (t0) REVERT: e 56 LYS cc_start: 0.8917 (ttpt) cc_final: 0.8634 (ttmt) REVERT: e 77 ARG cc_start: 0.7458 (OUTLIER) cc_final: 0.7078 (mtt-85) REVERT: e 212 ASP cc_start: 0.8039 (m-30) cc_final: 0.7715 (t0) REVERT: f 62 ASP cc_start: 0.7398 (m-30) cc_final: 0.7096 (m-30) REVERT: f 101 GLU cc_start: 0.7409 (OUTLIER) cc_final: 0.6732 (mp0) REVERT: f 212 ASP cc_start: 0.8101 (m-30) cc_final: 0.7744 (t0) REVERT: g 77 ARG cc_start: 0.7062 (OUTLIER) cc_final: 0.6330 (mtp85) REVERT: g 185 LYS cc_start: 0.8543 (mttt) cc_final: 0.8104 (mtpt) REVERT: h 7 ASP cc_start: 0.8511 (OUTLIER) cc_final: 0.8204 (p0) REVERT: h 62 ASP cc_start: 0.7558 (m-30) cc_final: 0.7312 (m-30) REVERT: h 175 ARG cc_start: 0.8537 (ptp90) cc_final: 0.8309 (ptp-170) REVERT: h 185 LYS cc_start: 0.8621 (mttt) cc_final: 0.8142 (mtpt) REVERT: i 77 ARG cc_start: 0.7023 (ttm-80) cc_final: 0.6605 (ttm-80) REVERT: i 142 ASN cc_start: 0.8290 (t0) cc_final: 0.8017 (t0) REVERT: j 1 MET cc_start: 0.8420 (ttm) cc_final: 0.8025 (ttt) REVERT: j 2 TYR cc_start: 0.8930 (m-80) cc_final: 0.8595 (m-80) REVERT: j 38 MET cc_start: 0.8547 (mtp) cc_final: 0.8120 (mtp) REVERT: j 62 ASP cc_start: 0.7654 (m-30) cc_final: 0.7301 (m-30) REVERT: j 135 ASP cc_start: 0.8175 (OUTLIER) cc_final: 0.7909 (t0) REVERT: j 142 ASN cc_start: 0.8407 (t0) cc_final: 0.7933 (t0) REVERT: k 106 GLU cc_start: 0.7631 (OUTLIER) cc_final: 0.7386 (mp0) REVERT: k 159 LEU cc_start: 0.6788 (OUTLIER) cc_final: 0.6482 (mm) REVERT: k 185 LYS cc_start: 0.8718 (mttt) cc_final: 0.8239 (mtpt) REVERT: k 212 ASP cc_start: 0.7943 (m-30) cc_final: 0.7615 (t0) REVERT: l 62 ASP cc_start: 0.7454 (m-30) cc_final: 0.7049 (m-30) REVERT: l 77 ARG cc_start: 0.7101 (OUTLIER) cc_final: 0.6133 (mtp85) REVERT: l 212 ASP cc_start: 0.7679 (m-30) cc_final: 0.7146 (t0) REVERT: m 108 ASN cc_start: 0.8852 (m-40) cc_final: 0.8512 (m110) REVERT: m 142 ASN cc_start: 0.8368 (t0) cc_final: 0.8120 (t0) REVERT: m 212 ASP cc_start: 0.8150 (m-30) cc_final: 0.7838 (t0) REVERT: n 9 ARG cc_start: 0.8748 (OUTLIER) cc_final: 0.8047 (mmp80) REVERT: n 60 GLU cc_start: 0.8183 (OUTLIER) cc_final: 0.7916 (tp30) REVERT: n 103 GLU cc_start: 0.7715 (tt0) cc_final: 0.7448 (tt0) REVERT: n 147 GLU cc_start: 0.8478 (OUTLIER) cc_final: 0.8178 (tt0) REVERT: n 212 ASP cc_start: 0.8410 (OUTLIER) cc_final: 0.8028 (m-30) REVERT: o 1 MET cc_start: 0.8441 (ttm) cc_final: 0.8113 (ttp) REVERT: o 130 LEU cc_start: 0.7347 (OUTLIER) cc_final: 0.6942 (tp) REVERT: o 164 PHE cc_start: 0.8341 (OUTLIER) cc_final: 0.7606 (m-80) REVERT: p 9 ARG cc_start: 0.8413 (OUTLIER) cc_final: 0.7308 (mmp-170) REVERT: p 77 ARG cc_start: 0.6932 (ttp-170) cc_final: 0.6623 (ttt180) REVERT: p 144 ASN cc_start: 0.8632 (m-40) cc_final: 0.8301 (m110) REVERT: p 180 ARG cc_start: 0.8111 (ttp-110) cc_final: 0.7738 (mtp-110) REVERT: q 1 MET cc_start: 0.8437 (ttm) cc_final: 0.8107 (ttm) REVERT: q 144 ASN cc_start: 0.8604 (m-40) cc_final: 0.8290 (m-40) REVERT: r 60 GLU cc_start: 0.8255 (OUTLIER) cc_final: 0.8054 (tp30) REVERT: r 223 ASP cc_start: 0.8485 (m-30) cc_final: 0.8211 (m-30) REVERT: s 1 MET cc_start: 0.8379 (ttm) cc_final: 0.7699 (ttt) REVERT: s 60 GLU cc_start: 0.8193 (OUTLIER) cc_final: 0.7910 (tp30) REVERT: s 61 ILE cc_start: 0.9313 (OUTLIER) cc_final: 0.9085 (mm) REVERT: s 144 ASN cc_start: 0.8659 (m-40) cc_final: 0.8424 (m110) REVERT: t 102 TYR cc_start: 0.8957 (m-80) cc_final: 0.8756 (m-80) REVERT: t 103 GLU cc_start: 0.7711 (tt0) cc_final: 0.7353 (tt0) REVERT: t 178 ASP cc_start: 0.8221 (t70) cc_final: 0.7919 (t0) REVERT: t 180 ARG cc_start: 0.7951 (tmm160) cc_final: 0.7723 (mtp-110) REVERT: u 198 ASP cc_start: 0.8201 (m-30) cc_final: 0.7878 (m-30) REVERT: v 1 MET cc_start: 0.8465 (ttm) cc_final: 0.8261 (ttp) REVERT: v 136 ARG cc_start: 0.8897 (OUTLIER) cc_final: 0.8589 (mtp85) REVERT: v 147 GLU cc_start: 0.8604 (OUTLIER) cc_final: 0.8384 (tt0) REVERT: w 103 GLU cc_start: 0.7651 (tt0) cc_final: 0.7435 (tt0) REVERT: x 209 ILE cc_start: 0.8091 (OUTLIER) cc_final: 0.7821 (tp) REVERT: y 60 GLU cc_start: 0.8259 (OUTLIER) cc_final: 0.7353 (tp30) REVERT: y 180 ARG cc_start: 0.8130 (tmm160) cc_final: 0.7871 (mtp-110) REVERT: z 1 MET cc_start: 0.8513 (ttm) cc_final: 0.8245 (ttt) REVERT: z 77 ARG cc_start: 0.7416 (ttp-170) cc_final: 0.7147 (ttt180) REVERT: z 144 ASN cc_start: 0.8792 (m-40) cc_final: 0.8571 (m110) REVERT: z 158 GLU cc_start: 0.7564 (OUTLIER) cc_final: 0.7130 (mm-30) REVERT: z 223 ASP cc_start: 0.8576 (m-30) cc_final: 0.8328 (m-30) REVERT: 1 9 ARG cc_start: 0.8518 (OUTLIER) cc_final: 0.7869 (mmp-170) REVERT: 1 175 ARG cc_start: 0.8248 (OUTLIER) cc_final: 0.7828 (ptp-170) REVERT: 2 60 GLU cc_start: 0.8285 (OUTLIER) cc_final: 0.8024 (tt0) REVERT: 3 1 MET cc_start: 0.7887 (ttm) cc_final: 0.7608 (ttt) REVERT: 3 120 ASN cc_start: 0.8385 (t0) cc_final: 0.7948 (t0) REVERT: 3 125 TYR cc_start: 0.8917 (t80) cc_final: 0.8713 (t80) REVERT: 4 1 MET cc_start: 0.7622 (ttm) cc_final: 0.7296 (ttt) REVERT: 4 101 GLU cc_start: 0.7199 (OUTLIER) cc_final: 0.6290 (mp0) REVERT: 4 117 LEU cc_start: 0.8265 (OUTLIER) cc_final: 0.8065 (tp) REVERT: 4 142 ASN cc_start: 0.8378 (t0) cc_final: 0.8074 (t0) REVERT: 4 180 ARG cc_start: 0.8013 (OUTLIER) cc_final: 0.7638 (tmm160) REVERT: 4 222 TYR cc_start: 0.9023 (m-80) cc_final: 0.8806 (m-80) REVERT: 5 156 THR cc_start: 0.7336 (OUTLIER) cc_final: 0.7091 (p) REVERT: 6 1 MET cc_start: 0.7640 (ttt) cc_final: 0.7064 (ttt) REVERT: 6 77 ARG cc_start: 0.8649 (ttm110) cc_final: 0.8305 (ttm110) REVERT: 6 79 LYS cc_start: 0.7785 (mmmt) cc_final: 0.7455 (tptt) REVERT: 6 101 GLU cc_start: 0.7524 (OUTLIER) cc_final: 0.6564 (mp0) REVERT: 6 142 ASN cc_start: 0.8371 (t0) cc_final: 0.8154 (t0) REVERT: 6 201 ARG cc_start: 0.8674 (ttm170) cc_final: 0.8304 (ttt180) REVERT: 7 1 MET cc_start: 0.8042 (ttm) cc_final: 0.7507 (ttt) REVERT: 7 77 ARG cc_start: 0.8578 (ttp-110) cc_final: 0.8068 (ttm110) REVERT: 7 175 ARG cc_start: 0.8675 (OUTLIER) cc_final: 0.7364 (ptm160) REVERT: 8 1 MET cc_start: 0.7979 (ttm) cc_final: 0.7657 (ttt) REVERT: 8 88 LEU cc_start: 0.8691 (OUTLIER) cc_final: 0.8427 (tt) REVERT: 9 120 ASN cc_start: 0.8118 (t0) cc_final: 0.7705 (t0) REVERT: 9 222 TYR cc_start: 0.9139 (m-80) cc_final: 0.8785 (m-80) REVERT: 0 120 ASN cc_start: 0.8217 (t0) cc_final: 0.7752 (t0) REVERT: 0 180 ARG cc_start: 0.8029 (OUTLIER) cc_final: 0.7733 (mmm160) REVERT: 0A 88 LEU cc_start: 0.8660 (OUTLIER) cc_final: 0.8438 (tp) REVERT: 0A 120 ASN cc_start: 0.8317 (t0) cc_final: 0.7792 (t0) REVERT: 0A 222 TYR cc_start: 0.8979 (m-80) cc_final: 0.8645 (m-80) REVERT: 0B 77 ARG cc_start: 0.8308 (ttp-170) cc_final: 0.8060 (ttm110) REVERT: 0C 77 ARG cc_start: 0.8280 (ttm110) cc_final: 0.8071 (ttm110) REVERT: 0C 79 LYS cc_start: 0.7726 (mptm) cc_final: 0.7462 (mmtt) REVERT: 0C 101 GLU cc_start: 0.7103 (OUTLIER) cc_final: 0.6305 (mp0) REVERT: 0C 201 ARG cc_start: 0.8614 (OUTLIER) cc_final: 0.7594 (ttp-170) REVERT: 0D 1 MET cc_start: 0.7846 (ttm) cc_final: 0.7595 (ttt) REVERT: 0D 88 LEU cc_start: 0.8669 (OUTLIER) cc_final: 0.8445 (tp) REVERT: 0D 201 ARG cc_start: 0.8780 (ttm170) cc_final: 0.8434 (tpp80) REVERT: 0E 38 MET cc_start: 0.8430 (mtp) cc_final: 0.8196 (mtm) REVERT: 0E 120 ASN cc_start: 0.8258 (t0) cc_final: 0.7783 (t0) REVERT: 0F 1 MET cc_start: 0.7803 (ttm) cc_final: 0.7125 (ttt) REVERT: 0F 79 LYS cc_start: 0.8056 (mptm) cc_final: 0.7672 (mmtm) REVERT: 0F 88 LEU cc_start: 0.8565 (OUTLIER) cc_final: 0.8296 (tt) REVERT: 0F 101 GLU cc_start: 0.7543 (OUTLIER) cc_final: 0.6829 (mp0) REVERT: 0F 201 ARG cc_start: 0.8724 (ttm170) cc_final: 0.8479 (ttm-80) REVERT: 0F 222 TYR cc_start: 0.9081 (m-80) cc_final: 0.8698 (m-80) REVERT: 0G 62 ASP cc_start: 0.7852 (OUTLIER) cc_final: 0.7636 (m-30) REVERT: 0G 88 LEU cc_start: 0.8598 (OUTLIER) cc_final: 0.8335 (tp) REVERT: 0G 101 GLU cc_start: 0.7285 (OUTLIER) cc_final: 0.6626 (mp0) REVERT: 0G 108 ASN cc_start: 0.8941 (m-40) cc_final: 0.8645 (m-40) REVERT: 0G 120 ASN cc_start: 0.8062 (t0) cc_final: 0.7691 (t0) REVERT: 0G 165 THR cc_start: 0.8277 (OUTLIER) cc_final: 0.7993 (t) outliers start: 816 outliers final: 344 residues processed: 2267 average time/residue: 1.6424 time to fit residues: 5251.9848 Evaluate side-chains 1799 residues out of total 11160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 404 poor density : 1395 time to evaluate : 8.673 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain J residue 60 GLU Chi-restraints excluded: chain J residue 88 LEU Chi-restraints excluded: chain J residue 111 SER Chi-restraints excluded: chain J residue 152 VAL Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain K residue 25 GLU Chi-restraints excluded: chain K residue 60 GLU Chi-restraints excluded: chain K residue 101 GLU Chi-restraints excluded: chain K residue 124 THR Chi-restraints excluded: chain K residue 135 ASP Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 89 SER Chi-restraints excluded: chain L residue 101 GLU Chi-restraints excluded: chain L residue 124 THR Chi-restraints excluded: chain L residue 155 THR Chi-restraints excluded: chain M residue 25 GLU Chi-restraints excluded: chain M residue 53 LEU Chi-restraints excluded: chain M residue 60 GLU Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain M residue 111 SER Chi-restraints excluded: chain M residue 124 THR Chi-restraints excluded: chain M residue 147 GLU Chi-restraints excluded: chain M residue 155 THR Chi-restraints excluded: chain N residue 101 GLU Chi-restraints excluded: chain N residue 105 SER Chi-restraints excluded: chain N residue 124 THR Chi-restraints excluded: chain N residue 155 THR Chi-restraints excluded: chain O residue 25 GLU Chi-restraints excluded: chain O residue 53 LEU Chi-restraints excluded: chain O residue 60 GLU Chi-restraints excluded: chain O residue 135 ASP Chi-restraints excluded: chain O residue 147 GLU Chi-restraints excluded: chain O residue 159 LEU Chi-restraints excluded: chain P residue 25 GLU Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 155 THR Chi-restraints excluded: chain Q residue 25 GLU Chi-restraints excluded: chain Q residue 124 THR Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 101 GLU Chi-restraints excluded: chain R residue 105 SER Chi-restraints excluded: chain R residue 111 SER Chi-restraints excluded: chain R residue 124 THR Chi-restraints excluded: chain R residue 155 THR Chi-restraints excluded: chain S residue 25 GLU Chi-restraints excluded: chain S residue 87 THR Chi-restraints excluded: chain S residue 101 GLU Chi-restraints excluded: chain S residue 124 THR Chi-restraints excluded: chain S residue 225 SER Chi-restraints excluded: chain T residue 64 VAL Chi-restraints excluded: chain T residue 101 GLU Chi-restraints excluded: chain T residue 152 VAL Chi-restraints excluded: chain T residue 155 THR Chi-restraints excluded: chain T residue 161 GLN Chi-restraints excluded: chain T residue 191 SER Chi-restraints excluded: chain U residue 60 GLU Chi-restraints excluded: chain U residue 82 VAL Chi-restraints excluded: chain U residue 105 SER Chi-restraints excluded: chain U residue 124 THR Chi-restraints excluded: chain U residue 155 THR Chi-restraints excluded: chain V residue 64 VAL Chi-restraints excluded: chain V residue 105 SER Chi-restraints excluded: chain V residue 111 SER Chi-restraints excluded: chain V residue 124 THR Chi-restraints excluded: chain W residue 25 GLU Chi-restraints excluded: chain W residue 89 SER Chi-restraints excluded: chain W residue 101 GLU Chi-restraints excluded: chain W residue 124 THR Chi-restraints excluded: chain W residue 155 THR Chi-restraints excluded: chain X residue 64 VAL Chi-restraints excluded: chain X residue 111 SER Chi-restraints excluded: chain X residue 155 THR Chi-restraints excluded: chain Y residue 6 VAL Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 56 LYS Chi-restraints excluded: chain Y residue 57 THR Chi-restraints excluded: chain Y residue 64 VAL Chi-restraints excluded: chain Y residue 72 SER Chi-restraints excluded: chain Y residue 132 THR Chi-restraints excluded: chain Y residue 155 THR Chi-restraints excluded: chain Y residue 159 LEU Chi-restraints excluded: chain Y residue 164 PHE Chi-restraints excluded: chain Y residue 181 THR Chi-restraints excluded: chain Y residue 215 GLU Chi-restraints excluded: chain Z residue 6 VAL Chi-restraints excluded: chain Z residue 33 GLU Chi-restraints excluded: chain Z residue 57 THR Chi-restraints excluded: chain Z residue 64 VAL Chi-restraints excluded: chain Z residue 72 SER Chi-restraints excluded: chain Z residue 132 THR Chi-restraints excluded: chain Z residue 155 THR Chi-restraints excluded: chain Z residue 164 PHE Chi-restraints excluded: chain a residue 6 VAL Chi-restraints excluded: chain a residue 72 SER Chi-restraints excluded: chain a residue 77 ARG Chi-restraints excluded: chain a residue 130 LEU Chi-restraints excluded: chain a residue 132 THR Chi-restraints excluded: chain a residue 155 THR Chi-restraints excluded: chain a residue 164 PHE Chi-restraints excluded: chain a residue 181 THR Chi-restraints excluded: chain b residue 6 VAL Chi-restraints excluded: chain b residue 13 SER Chi-restraints excluded: chain b residue 28 SER Chi-restraints excluded: chain b residue 72 SER Chi-restraints excluded: chain b residue 132 THR Chi-restraints excluded: chain b residue 135 ASP Chi-restraints excluded: chain b residue 155 THR Chi-restraints excluded: chain b residue 159 LEU Chi-restraints excluded: chain b residue 164 PHE Chi-restraints excluded: chain b residue 181 THR Chi-restraints excluded: chain c residue 6 VAL Chi-restraints excluded: chain c residue 13 SER Chi-restraints excluded: chain c residue 57 THR Chi-restraints excluded: chain c residue 64 VAL Chi-restraints excluded: chain c residue 72 SER Chi-restraints excluded: chain c residue 77 ARG Chi-restraints excluded: chain c residue 130 LEU Chi-restraints excluded: chain c residue 132 THR Chi-restraints excluded: chain c residue 135 ASP Chi-restraints excluded: chain c residue 155 THR Chi-restraints excluded: chain c residue 164 PHE Chi-restraints excluded: chain d residue 57 THR Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 106 GLU Chi-restraints excluded: chain d residue 130 LEU Chi-restraints excluded: chain d residue 132 THR Chi-restraints excluded: chain d residue 164 PHE Chi-restraints excluded: chain e residue 6 VAL Chi-restraints excluded: chain e residue 13 SER Chi-restraints excluded: chain e residue 33 GLU Chi-restraints excluded: chain e residue 57 THR Chi-restraints excluded: chain e residue 64 VAL Chi-restraints excluded: chain e residue 72 SER Chi-restraints excluded: chain e residue 77 ARG Chi-restraints excluded: chain e residue 78 THR Chi-restraints excluded: chain e residue 132 THR Chi-restraints excluded: chain e residue 155 THR Chi-restraints excluded: chain e residue 164 PHE Chi-restraints excluded: chain f residue 6 VAL Chi-restraints excluded: chain f residue 13 SER Chi-restraints excluded: chain f residue 57 THR Chi-restraints excluded: chain f residue 64 VAL Chi-restraints excluded: chain f residue 72 SER Chi-restraints excluded: chain f residue 101 GLU Chi-restraints excluded: chain f residue 132 THR Chi-restraints excluded: chain f residue 155 THR Chi-restraints excluded: chain f residue 164 PHE Chi-restraints excluded: chain g residue 6 VAL Chi-restraints excluded: chain g residue 72 SER Chi-restraints excluded: chain g residue 77 ARG Chi-restraints excluded: chain g residue 132 THR Chi-restraints excluded: chain g residue 155 THR Chi-restraints excluded: chain g residue 164 PHE Chi-restraints excluded: chain g residue 191 SER Chi-restraints excluded: chain h residue 6 VAL Chi-restraints excluded: chain h residue 7 ASP Chi-restraints excluded: chain h residue 57 THR Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 130 LEU Chi-restraints excluded: chain h residue 132 THR Chi-restraints excluded: chain h residue 155 THR Chi-restraints excluded: chain i residue 33 GLU Chi-restraints excluded: chain i residue 64 VAL Chi-restraints excluded: chain i residue 132 THR Chi-restraints excluded: chain i residue 155 THR Chi-restraints excluded: chain i residue 164 PHE Chi-restraints excluded: chain i residue 165 THR Chi-restraints excluded: chain i residue 181 THR Chi-restraints excluded: chain j residue 6 VAL Chi-restraints excluded: chain j residue 13 SER Chi-restraints excluded: chain j residue 64 VAL Chi-restraints excluded: chain j residue 72 SER Chi-restraints excluded: chain j residue 78 THR Chi-restraints excluded: chain j residue 101 GLU Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 135 ASP Chi-restraints excluded: chain j residue 155 THR Chi-restraints excluded: chain j residue 164 PHE Chi-restraints excluded: chain j residue 181 THR Chi-restraints excluded: chain k residue 13 SER Chi-restraints excluded: chain k residue 33 GLU Chi-restraints excluded: chain k residue 57 THR Chi-restraints excluded: chain k residue 72 SER Chi-restraints excluded: chain k residue 106 GLU Chi-restraints excluded: chain k residue 130 LEU Chi-restraints excluded: chain k residue 132 THR Chi-restraints excluded: chain k residue 155 THR Chi-restraints excluded: chain k residue 156 THR Chi-restraints excluded: chain k residue 159 LEU Chi-restraints excluded: chain k residue 164 PHE Chi-restraints excluded: chain l residue 6 VAL Chi-restraints excluded: chain l residue 77 ARG Chi-restraints excluded: chain l residue 130 LEU Chi-restraints excluded: chain l residue 132 THR Chi-restraints excluded: chain l residue 150 ILE Chi-restraints excluded: chain l residue 155 THR Chi-restraints excluded: chain l residue 164 PHE Chi-restraints excluded: chain m residue 13 SER Chi-restraints excluded: chain m residue 28 SER Chi-restraints excluded: chain m residue 33 GLU Chi-restraints excluded: chain m residue 57 THR Chi-restraints excluded: chain m residue 64 VAL Chi-restraints excluded: chain m residue 72 SER Chi-restraints excluded: chain m residue 77 ARG Chi-restraints excluded: chain m residue 101 GLU Chi-restraints excluded: chain m residue 130 LEU Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain m residue 164 PHE Chi-restraints excluded: chain m residue 191 SER Chi-restraints excluded: chain n residue 9 ARG Chi-restraints excluded: chain n residue 60 GLU Chi-restraints excluded: chain n residue 64 VAL Chi-restraints excluded: chain n residue 126 THR Chi-restraints excluded: chain n residue 132 THR Chi-restraints excluded: chain n residue 147 GLU Chi-restraints excluded: chain n residue 152 VAL Chi-restraints excluded: chain n residue 164 PHE Chi-restraints excluded: chain n residue 212 ASP Chi-restraints excluded: chain n residue 229 CYS Chi-restraints excluded: chain o residue 23 CYS Chi-restraints excluded: chain o residue 64 VAL Chi-restraints excluded: chain o residue 130 LEU Chi-restraints excluded: chain o residue 164 PHE Chi-restraints excluded: chain o residue 209 ILE Chi-restraints excluded: chain p residue 9 ARG Chi-restraints excluded: chain p residue 10 ASN Chi-restraints excluded: chain p residue 152 VAL Chi-restraints excluded: chain p residue 229 CYS Chi-restraints excluded: chain q residue 64 VAL Chi-restraints excluded: chain q residue 132 THR Chi-restraints excluded: chain q residue 152 VAL Chi-restraints excluded: chain q residue 164 PHE Chi-restraints excluded: chain q residue 229 CYS Chi-restraints excluded: chain r residue 25 GLU Chi-restraints excluded: chain r residue 60 GLU Chi-restraints excluded: chain r residue 152 VAL Chi-restraints excluded: chain r residue 155 THR Chi-restraints excluded: chain r residue 164 PHE Chi-restraints excluded: chain r residue 229 CYS Chi-restraints excluded: chain s residue 60 GLU Chi-restraints excluded: chain s residue 61 ILE Chi-restraints excluded: chain s residue 64 VAL Chi-restraints excluded: chain s residue 164 PHE Chi-restraints excluded: chain t residue 64 VAL Chi-restraints excluded: chain t residue 78 THR Chi-restraints excluded: chain t residue 90 ASP Chi-restraints excluded: chain t residue 191 SER Chi-restraints excluded: chain t residue 229 CYS Chi-restraints excluded: chain u residue 10 ASN Chi-restraints excluded: chain u residue 78 THR Chi-restraints excluded: chain u residue 90 ASP Chi-restraints excluded: chain u residue 132 THR Chi-restraints excluded: chain u residue 209 ILE Chi-restraints excluded: chain u residue 229 CYS Chi-restraints excluded: chain v residue 64 VAL Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain v residue 136 ARG Chi-restraints excluded: chain v residue 147 GLU Chi-restraints excluded: chain v residue 164 PHE Chi-restraints excluded: chain v residue 191 SER Chi-restraints excluded: chain v residue 229 CYS Chi-restraints excluded: chain w residue 64 VAL Chi-restraints excluded: chain w residue 164 PHE Chi-restraints excluded: chain w residue 191 SER Chi-restraints excluded: chain w residue 229 CYS Chi-restraints excluded: chain x residue 64 VAL Chi-restraints excluded: chain x residue 164 PHE Chi-restraints excluded: chain x residue 209 ILE Chi-restraints excluded: chain x residue 229 CYS Chi-restraints excluded: chain y residue 60 GLU Chi-restraints excluded: chain y residue 132 THR Chi-restraints excluded: chain y residue 225 SER Chi-restraints excluded: chain y residue 229 CYS Chi-restraints excluded: chain z residue 64 VAL Chi-restraints excluded: chain z residue 158 GLU Chi-restraints excluded: chain z residue 164 PHE Chi-restraints excluded: chain z residue 191 SER Chi-restraints excluded: chain z residue 229 CYS Chi-restraints excluded: chain 1 residue 9 ARG Chi-restraints excluded: chain 1 residue 10 ASN Chi-restraints excluded: chain 1 residue 64 VAL Chi-restraints excluded: chain 1 residue 90 ASP Chi-restraints excluded: chain 1 residue 152 VAL Chi-restraints excluded: chain 1 residue 164 PHE Chi-restraints excluded: chain 1 residue 175 ARG Chi-restraints excluded: chain 1 residue 229 CYS Chi-restraints excluded: chain 2 residue 60 GLU Chi-restraints excluded: chain 2 residue 132 THR Chi-restraints excluded: chain 2 residue 164 PHE Chi-restraints excluded: chain 2 residue 225 SER Chi-restraints excluded: chain 2 residue 229 CYS Chi-restraints excluded: chain 3 residue 6 VAL Chi-restraints excluded: chain 3 residue 82 VAL Chi-restraints excluded: chain 3 residue 101 GLU Chi-restraints excluded: chain 3 residue 180 ARG Chi-restraints excluded: chain 3 residue 229 CYS Chi-restraints excluded: chain 4 residue 6 VAL Chi-restraints excluded: chain 4 residue 101 GLU Chi-restraints excluded: chain 4 residue 117 LEU Chi-restraints excluded: chain 4 residue 165 THR Chi-restraints excluded: chain 4 residue 166 THR Chi-restraints excluded: chain 4 residue 180 ARG Chi-restraints excluded: chain 4 residue 223 ASP Chi-restraints excluded: chain 5 residue 6 VAL Chi-restraints excluded: chain 5 residue 28 SER Chi-restraints excluded: chain 5 residue 126 THR Chi-restraints excluded: chain 5 residue 156 THR Chi-restraints excluded: chain 5 residue 165 THR Chi-restraints excluded: chain 5 residue 207 VAL Chi-restraints excluded: chain 5 residue 229 CYS Chi-restraints excluded: chain 6 residue 13 SER Chi-restraints excluded: chain 6 residue 82 VAL Chi-restraints excluded: chain 6 residue 101 GLU Chi-restraints excluded: chain 6 residue 126 THR Chi-restraints excluded: chain 6 residue 165 THR Chi-restraints excluded: chain 6 residue 166 THR Chi-restraints excluded: chain 6 residue 180 ARG Chi-restraints excluded: chain 7 residue 6 VAL Chi-restraints excluded: chain 7 residue 105 SER Chi-restraints excluded: chain 7 residue 116 GLU Chi-restraints excluded: chain 7 residue 126 THR Chi-restraints excluded: chain 7 residue 165 THR Chi-restraints excluded: chain 7 residue 175 ARG Chi-restraints excluded: chain 7 residue 229 CYS Chi-restraints excluded: chain 8 residue 13 SER Chi-restraints excluded: chain 8 residue 23 CYS Chi-restraints excluded: chain 8 residue 53 LEU Chi-restraints excluded: chain 8 residue 88 LEU Chi-restraints excluded: chain 8 residue 114 VAL Chi-restraints excluded: chain 8 residue 165 THR Chi-restraints excluded: chain 8 residue 229 CYS Chi-restraints excluded: chain 9 residue 82 VAL Chi-restraints excluded: chain 9 residue 105 SER Chi-restraints excluded: chain 9 residue 165 THR Chi-restraints excluded: chain 0 residue 6 VAL Chi-restraints excluded: chain 0 residue 82 VAL Chi-restraints excluded: chain 0 residue 88 LEU Chi-restraints excluded: chain 0 residue 101 GLU Chi-restraints excluded: chain 0 residue 116 GLU Chi-restraints excluded: chain 0 residue 126 THR Chi-restraints excluded: chain 0 residue 159 LEU Chi-restraints excluded: chain 0 residue 165 THR Chi-restraints excluded: chain 0 residue 166 THR Chi-restraints excluded: chain 0 residue 180 ARG Chi-restraints excluded: chain 0 residue 229 CYS Chi-restraints excluded: chain 0A residue 6 VAL Chi-restraints excluded: chain 0A residue 13 SER Chi-restraints excluded: chain 0A residue 23 CYS Chi-restraints excluded: chain 0A residue 53 LEU Chi-restraints excluded: chain 0A residue 62 ASP Chi-restraints excluded: chain 0A residue 82 VAL Chi-restraints excluded: chain 0A residue 88 LEU Chi-restraints excluded: chain 0A residue 101 GLU Chi-restraints excluded: chain 0A residue 126 THR Chi-restraints excluded: chain 0A residue 165 THR Chi-restraints excluded: chain 0A residue 180 ARG Chi-restraints excluded: chain 0A residue 229 CYS Chi-restraints excluded: chain 0B residue 6 VAL Chi-restraints excluded: chain 0B residue 13 SER Chi-restraints excluded: chain 0B residue 82 VAL Chi-restraints excluded: chain 0B residue 101 GLU Chi-restraints excluded: chain 0B residue 114 VAL Chi-restraints excluded: chain 0B residue 116 GLU Chi-restraints excluded: chain 0B residue 126 THR Chi-restraints excluded: chain 0B residue 165 THR Chi-restraints excluded: chain 0C residue 6 VAL Chi-restraints excluded: chain 0C residue 28 SER Chi-restraints excluded: chain 0C residue 101 GLU Chi-restraints excluded: chain 0C residue 126 THR Chi-restraints excluded: chain 0C residue 165 THR Chi-restraints excluded: chain 0C residue 166 THR Chi-restraints excluded: chain 0C residue 201 ARG Chi-restraints excluded: chain 0C residue 207 VAL Chi-restraints excluded: chain 0D residue 53 LEU Chi-restraints excluded: chain 0D residue 88 LEU Chi-restraints excluded: chain 0D residue 105 SER Chi-restraints excluded: chain 0D residue 126 THR Chi-restraints excluded: chain 0D residue 165 THR Chi-restraints excluded: chain 0D residue 166 THR Chi-restraints excluded: chain 0D residue 180 ARG Chi-restraints excluded: chain 0E residue 6 VAL Chi-restraints excluded: chain 0E residue 82 VAL Chi-restraints excluded: chain 0E residue 101 GLU Chi-restraints excluded: chain 0E residue 126 THR Chi-restraints excluded: chain 0E residue 165 THR Chi-restraints excluded: chain 0E residue 166 THR Chi-restraints excluded: chain 0E residue 229 CYS Chi-restraints excluded: chain 0F residue 6 VAL Chi-restraints excluded: chain 0F residue 88 LEU Chi-restraints excluded: chain 0F residue 101 GLU Chi-restraints excluded: chain 0F residue 114 VAL Chi-restraints excluded: chain 0F residue 116 GLU Chi-restraints excluded: chain 0F residue 165 THR Chi-restraints excluded: chain 0F residue 180 ARG Chi-restraints excluded: chain 0G residue 62 ASP Chi-restraints excluded: chain 0G residue 82 VAL Chi-restraints excluded: chain 0G residue 88 LEU Chi-restraints excluded: chain 0G residue 101 GLU Chi-restraints excluded: chain 0G residue 114 VAL Chi-restraints excluded: chain 0G residue 153 ASP Chi-restraints excluded: chain 0G residue 165 THR Chi-restraints excluded: chain 0G residue 166 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1186 optimal weight: 7.9990 chunk 902 optimal weight: 3.9990 chunk 623 optimal weight: 9.9990 chunk 132 optimal weight: 0.7980 chunk 573 optimal weight: 6.9990 chunk 806 optimal weight: 7.9990 chunk 1205 optimal weight: 0.7980 chunk 1275 optimal weight: 0.8980 chunk 629 optimal weight: 6.9990 chunk 1142 optimal weight: 3.9990 chunk 343 optimal weight: 0.0770 overall best weight: 1.3140 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 142 ASN K 142 ASN L 142 ASN M 142 ASN N 142 ASN O 55 ASN O 142 ASN P 142 ASN P 161 GLN Q 142 ASN Q 161 GLN S 55 ASN S 108 ASN S 142 ASN T 120 ASN T 142 ASN U 142 ASN V 142 ASN W 142 ASN X 120 ASN X 142 ASN Y 142 ASN a 142 ASN b 142 ASN c 55 ASN d 142 ASN e 55 ASN e 142 ASN g 142 ASN i 112 ASN k 142 ASN l 142 ASN m 112 ASN ** p 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 55 ASN w 10 ASN ** x 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 55 ASN 0 55 ASN 0A 55 ASN Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8316 moved from start: 0.3297 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.092 103380 Z= 0.237 Angle : 0.630 10.842 141300 Z= 0.326 Chirality : 0.049 0.184 15780 Planarity : 0.005 0.070 18780 Dihedral : 5.465 53.648 14466 Min Nonbonded Distance : 2.127 Molprobity Statistics. All-atom Clashscore : 7.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.74 % Favored : 93.26 % Rotamer: Outliers : 6.62 % Allowed : 27.20 % Favored : 66.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.25 (0.08), residues: 13140 helix: None (None), residues: 0 sheet: 0.25 (0.07), residues: 6180 loop : -1.93 (0.08), residues: 6960 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP0D 138 HIS 0.002 0.001 HIS 2 218 PHE 0.014 0.001 PHE k 186 TYR 0.020 0.001 TYR 8 222 ARG 0.009 0.000 ARG v 180 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2322 residues out of total 11160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 739 poor density : 1583 time to evaluate : 8.750 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: J 60 GLU cc_start: 0.7795 (OUTLIER) cc_final: 0.7145 (tt0) REVERT: J 62 ASP cc_start: 0.7661 (m-30) cc_final: 0.7195 (m-30) REVERT: J 98 GLU cc_start: 0.6230 (pm20) cc_final: 0.5896 (tp30) REVERT: K 56 LYS cc_start: 0.8713 (ttmm) cc_final: 0.8403 (ttpt) REVERT: K 60 GLU cc_start: 0.7797 (OUTLIER) cc_final: 0.7041 (tt0) REVERT: K 75 PHE cc_start: 0.8212 (t80) cc_final: 0.7994 (t80) REVERT: K 98 GLU cc_start: 0.6617 (pm20) cc_final: 0.5866 (tp30) REVERT: K 185 LYS cc_start: 0.8677 (OUTLIER) cc_final: 0.7926 (mptm) REVERT: L 60 GLU cc_start: 0.7724 (OUTLIER) cc_final: 0.7487 (tt0) REVERT: L 98 GLU cc_start: 0.6399 (pm20) cc_final: 0.6063 (tp30) REVERT: M 1 MET cc_start: 0.7741 (OUTLIER) cc_final: 0.5824 (tmt) REVERT: M 60 GLU cc_start: 0.7873 (OUTLIER) cc_final: 0.7638 (tt0) REVERT: M 98 GLU cc_start: 0.6383 (pm20) cc_final: 0.5950 (tp30) REVERT: N 60 GLU cc_start: 0.7724 (OUTLIER) cc_final: 0.7458 (tt0) REVERT: N 98 GLU cc_start: 0.6414 (pm20) cc_final: 0.6162 (tp30) REVERT: O 60 GLU cc_start: 0.7766 (OUTLIER) cc_final: 0.7524 (tt0) REVERT: O 135 ASP cc_start: 0.8173 (OUTLIER) cc_final: 0.7832 (m-30) REVERT: O 152 VAL cc_start: 0.7276 (p) cc_final: 0.7059 (t) REVERT: P 98 GLU cc_start: 0.6623 (pm20) cc_final: 0.5855 (tp30) REVERT: Q 98 GLU cc_start: 0.6606 (pm20) cc_final: 0.5671 (tp30) REVERT: R 98 GLU cc_start: 0.6783 (pm20) cc_final: 0.5935 (tp30) REVERT: R 175 ARG cc_start: 0.8914 (OUTLIER) cc_final: 0.8153 (ptp-170) REVERT: S 98 GLU cc_start: 0.6455 (pm20) cc_final: 0.5861 (tp30) REVERT: S 135 ASP cc_start: 0.7930 (OUTLIER) cc_final: 0.7707 (t0) REVERT: T 152 VAL cc_start: 0.7330 (OUTLIER) cc_final: 0.7109 (t) REVERT: T 175 ARG cc_start: 0.8940 (OUTLIER) cc_final: 0.7968 (ptp-170) REVERT: U 38 MET cc_start: 0.8113 (mtm) cc_final: 0.7735 (ptt) REVERT: U 60 GLU cc_start: 0.7876 (OUTLIER) cc_final: 0.7559 (tt0) REVERT: U 98 GLU cc_start: 0.6283 (pm20) cc_final: 0.5880 (tp30) REVERT: V 98 GLU cc_start: 0.6288 (pm20) cc_final: 0.5644 (tp30) REVERT: W 1 MET cc_start: 0.8496 (ttt) cc_final: 0.7960 (ttt) REVERT: W 60 GLU cc_start: 0.7697 (OUTLIER) cc_final: 0.7389 (tt0) REVERT: W 98 GLU cc_start: 0.6462 (pm20) cc_final: 0.5805 (tp30) REVERT: X 152 VAL cc_start: 0.7195 (p) cc_final: 0.6957 (t) REVERT: X 222 TYR cc_start: 0.9297 (m-80) cc_final: 0.9026 (m-80) REVERT: Y 101 GLU cc_start: 0.7467 (OUTLIER) cc_final: 0.7027 (mp0) REVERT: Y 212 ASP cc_start: 0.7961 (m-30) cc_final: 0.7535 (t0) REVERT: Z 212 ASP cc_start: 0.8005 (m-30) cc_final: 0.7678 (t0) REVERT: a 62 ASP cc_start: 0.7404 (m-30) cc_final: 0.7187 (m-30) REVERT: a 185 LYS cc_start: 0.8593 (mttt) cc_final: 0.8097 (mtpt) REVERT: b 1 MET cc_start: 0.8378 (ttm) cc_final: 0.8107 (ttt) REVERT: b 38 MET cc_start: 0.8538 (mtp) cc_final: 0.8303 (mtp) REVERT: b 176 SER cc_start: 0.8668 (p) cc_final: 0.8274 (m) REVERT: b 212 ASP cc_start: 0.8328 (m-30) cc_final: 0.7798 (t0) REVERT: c 77 ARG cc_start: 0.7325 (OUTLIER) cc_final: 0.7011 (mtp85) REVERT: c 101 GLU cc_start: 0.7621 (OUTLIER) cc_final: 0.7054 (mp0) REVERT: d 57 THR cc_start: 0.9284 (OUTLIER) cc_final: 0.9003 (m) REVERT: d 185 LYS cc_start: 0.8617 (mttt) cc_final: 0.8168 (mtpt) REVERT: d 212 ASP cc_start: 0.8173 (m-30) cc_final: 0.7790 (t0) REVERT: e 56 LYS cc_start: 0.8912 (ttpt) cc_final: 0.8666 (ttmt) REVERT: e 77 ARG cc_start: 0.7418 (OUTLIER) cc_final: 0.7091 (mtt-85) REVERT: e 175 ARG cc_start: 0.8451 (ptp90) cc_final: 0.7509 (ptt90) REVERT: f 62 ASP cc_start: 0.7452 (m-30) cc_final: 0.7122 (m-30) REVERT: f 101 GLU cc_start: 0.7360 (OUTLIER) cc_final: 0.6893 (mp0) REVERT: g 77 ARG cc_start: 0.7110 (OUTLIER) cc_final: 0.6463 (mtp85) REVERT: g 185 LYS cc_start: 0.8517 (mttt) cc_final: 0.8096 (mtpt) REVERT: h 7 ASP cc_start: 0.8461 (p0) cc_final: 0.8255 (p0) REVERT: h 62 ASP cc_start: 0.7513 (m-30) cc_final: 0.7262 (m-30) REVERT: h 175 ARG cc_start: 0.8544 (ptp90) cc_final: 0.7380 (ptt90) REVERT: h 185 LYS cc_start: 0.8583 (mttt) cc_final: 0.8104 (mtpt) REVERT: i 77 ARG cc_start: 0.7118 (ttm-80) cc_final: 0.6798 (ttm-80) REVERT: i 142 ASN cc_start: 0.8327 (t0) cc_final: 0.8041 (t0) REVERT: j 1 MET cc_start: 0.8419 (ttm) cc_final: 0.8105 (ttt) REVERT: j 2 TYR cc_start: 0.8921 (m-80) cc_final: 0.8595 (m-80) REVERT: j 38 MET cc_start: 0.8539 (mtp) cc_final: 0.8176 (mtp) REVERT: j 62 ASP cc_start: 0.7689 (m-30) cc_final: 0.7306 (m-30) REVERT: j 136 ARG cc_start: 0.8781 (OUTLIER) cc_final: 0.8427 (mtt180) REVERT: j 142 ASN cc_start: 0.8389 (t0) cc_final: 0.7895 (t0) REVERT: k 77 ARG cc_start: 0.6886 (ttm-80) cc_final: 0.6547 (ttm-80) REVERT: k 101 GLU cc_start: 0.7626 (mt-10) cc_final: 0.7085 (mp0) REVERT: k 135 ASP cc_start: 0.8128 (OUTLIER) cc_final: 0.7716 (t70) REVERT: k 153 ASP cc_start: 0.6018 (OUTLIER) cc_final: 0.5692 (m-30) REVERT: k 185 LYS cc_start: 0.8688 (mttt) cc_final: 0.8209 (mtpt) REVERT: l 62 ASP cc_start: 0.7395 (m-30) cc_final: 0.6975 (m-30) REVERT: l 77 ARG cc_start: 0.7231 (OUTLIER) cc_final: 0.6316 (mtp85) REVERT: l 175 ARG cc_start: 0.8550 (ptp90) cc_final: 0.7560 (ptm-80) REVERT: m 108 ASN cc_start: 0.8865 (m-40) cc_final: 0.8530 (m110) REVERT: m 142 ASN cc_start: 0.8289 (t0) cc_final: 0.8040 (t0) REVERT: n 60 GLU cc_start: 0.8197 (OUTLIER) cc_final: 0.7946 (tp30) REVERT: n 103 GLU cc_start: 0.7763 (tt0) cc_final: 0.7496 (tt0) REVERT: n 209 ILE cc_start: 0.8027 (OUTLIER) cc_final: 0.7648 (tp) REVERT: n 212 ASP cc_start: 0.8390 (OUTLIER) cc_final: 0.8148 (m-30) REVERT: o 1 MET cc_start: 0.8414 (ttm) cc_final: 0.8119 (ttp) REVERT: o 79 LYS cc_start: 0.6664 (mmmt) cc_final: 0.6413 (mmmt) REVERT: p 77 ARG cc_start: 0.6977 (ttp-170) cc_final: 0.6662 (ttt180) REVERT: p 144 ASN cc_start: 0.8563 (m-40) cc_final: 0.8196 (m110) REVERT: p 180 ARG cc_start: 0.8021 (ttp-110) cc_final: 0.7671 (mtp-110) REVERT: p 209 ILE cc_start: 0.8040 (OUTLIER) cc_final: 0.7624 (tp) REVERT: q 1 MET cc_start: 0.8412 (ttm) cc_final: 0.7980 (ttm) REVERT: q 144 ASN cc_start: 0.8615 (m-40) cc_final: 0.8249 (m-40) REVERT: q 209 ILE cc_start: 0.7940 (OUTLIER) cc_final: 0.7469 (tp) REVERT: r 60 GLU cc_start: 0.8266 (OUTLIER) cc_final: 0.8053 (tp30) REVERT: r 223 ASP cc_start: 0.8427 (m-30) cc_final: 0.8143 (m-30) REVERT: s 1 MET cc_start: 0.8340 (ttm) cc_final: 0.7774 (ttt) REVERT: s 61 ILE cc_start: 0.9283 (OUTLIER) cc_final: 0.9074 (mm) REVERT: s 144 ASN cc_start: 0.8624 (m-40) cc_final: 0.8374 (m110) REVERT: t 60 GLU cc_start: 0.8219 (OUTLIER) cc_final: 0.8012 (tp30) REVERT: t 103 GLU cc_start: 0.7672 (tt0) cc_final: 0.7353 (tt0) REVERT: t 159 LEU cc_start: 0.6805 (OUTLIER) cc_final: 0.6414 (mm) REVERT: u 25 GLU cc_start: 0.7430 (OUTLIER) cc_final: 0.7222 (mt-10) REVERT: v 136 ARG cc_start: 0.8884 (OUTLIER) cc_final: 0.8500 (mtp85) REVERT: v 202 LEU cc_start: 0.9110 (OUTLIER) cc_final: 0.8890 (tp) REVERT: w 25 GLU cc_start: 0.7241 (OUTLIER) cc_final: 0.6801 (mt-10) REVERT: x 209 ILE cc_start: 0.7976 (OUTLIER) cc_final: 0.7499 (tp) REVERT: z 1 MET cc_start: 0.8505 (ttm) cc_final: 0.8177 (ttm) REVERT: z 144 ASN cc_start: 0.8753 (m-40) cc_final: 0.8523 (m110) REVERT: z 223 ASP cc_start: 0.8615 (m-30) cc_final: 0.8373 (m-30) REVERT: 1 159 LEU cc_start: 0.7117 (OUTLIER) cc_final: 0.6866 (mm) REVERT: 1 175 ARG cc_start: 0.8208 (OUTLIER) cc_final: 0.7793 (ptp-170) REVERT: 2 60 GLU cc_start: 0.8282 (OUTLIER) cc_final: 0.8025 (tt0) REVERT: 2 209 ILE cc_start: 0.8016 (OUTLIER) cc_final: 0.7714 (tp) REVERT: 3 1 MET cc_start: 0.7878 (ttm) cc_final: 0.7604 (ttt) REVERT: 3 120 ASN cc_start: 0.8318 (t0) cc_final: 0.7891 (t0) REVERT: 4 1 MET cc_start: 0.7734 (ttm) cc_final: 0.7369 (ttt) REVERT: 4 101 GLU cc_start: 0.7192 (OUTLIER) cc_final: 0.6351 (mp0) REVERT: 4 117 LEU cc_start: 0.8296 (OUTLIER) cc_final: 0.8078 (tp) REVERT: 4 120 ASN cc_start: 0.8180 (t0) cc_final: 0.7654 (t0) REVERT: 4 142 ASN cc_start: 0.8413 (t0) cc_final: 0.8075 (t0) REVERT: 4 180 ARG cc_start: 0.7961 (OUTLIER) cc_final: 0.7591 (tmm160) REVERT: 5 62 ASP cc_start: 0.7873 (OUTLIER) cc_final: 0.7531 (m-30) REVERT: 5 156 THR cc_start: 0.7135 (OUTLIER) cc_final: 0.6898 (p) REVERT: 6 1 MET cc_start: 0.7756 (ttt) cc_final: 0.7246 (ttt) REVERT: 6 101 GLU cc_start: 0.7598 (OUTLIER) cc_final: 0.6683 (mp0) REVERT: 6 142 ASN cc_start: 0.8355 (t0) cc_final: 0.8044 (t0) REVERT: 6 201 ARG cc_start: 0.8700 (ttm170) cc_final: 0.8441 (ttm110) REVERT: 7 1 MET cc_start: 0.8074 (ttm) cc_final: 0.7491 (ttm) REVERT: 7 38 MET cc_start: 0.8523 (mtp) cc_final: 0.8289 (mtm) REVERT: 7 77 ARG cc_start: 0.8595 (ttp-110) cc_final: 0.8090 (ttm110) REVERT: 7 79 LYS cc_start: 0.7852 (mptm) cc_final: 0.7587 (mmtt) REVERT: 7 175 ARG cc_start: 0.8645 (OUTLIER) cc_final: 0.7335 (ptm160) REVERT: 7 223 ASP cc_start: 0.8614 (OUTLIER) cc_final: 0.8260 (t0) REVERT: 8 1 MET cc_start: 0.7929 (ttm) cc_final: 0.7709 (ttt) REVERT: 8 77 ARG cc_start: 0.8842 (ttm110) cc_final: 0.8260 (ttm110) REVERT: 8 88 LEU cc_start: 0.8690 (OUTLIER) cc_final: 0.8422 (tt) REVERT: 9 222 TYR cc_start: 0.8996 (m-80) cc_final: 0.8720 (m-80) REVERT: 0 120 ASN cc_start: 0.8088 (t0) cc_final: 0.7736 (t0) REVERT: 0A 120 ASN cc_start: 0.8307 (t0) cc_final: 0.7875 (t0) REVERT: 0A 165 THR cc_start: 0.8108 (OUTLIER) cc_final: 0.7807 (t) REVERT: 0A 222 TYR cc_start: 0.8974 (m-80) cc_final: 0.8715 (m-80) REVERT: 0B 1 MET cc_start: 0.8717 (ttp) cc_final: 0.8206 (ttm) REVERT: 0B 9 ARG cc_start: 0.7973 (OUTLIER) cc_final: 0.7530 (mmt-90) REVERT: 0B 155 THR cc_start: 0.7803 (OUTLIER) cc_final: 0.7492 (t) REVERT: 0C 77 ARG cc_start: 0.8233 (ttm110) cc_final: 0.7995 (ttm110) REVERT: 0C 101 GLU cc_start: 0.7233 (OUTLIER) cc_final: 0.6526 (mp0) REVERT: 0D 88 LEU cc_start: 0.8630 (OUTLIER) cc_final: 0.8371 (tp) REVERT: 0D 201 ARG cc_start: 0.8738 (ttm170) cc_final: 0.8377 (tpp80) REVERT: 0E 120 ASN cc_start: 0.8189 (t0) cc_final: 0.7794 (t0) REVERT: 0F 1 MET cc_start: 0.7776 (ttm) cc_final: 0.7326 (ttt) REVERT: 0F 79 LYS cc_start: 0.8066 (mptm) cc_final: 0.7774 (tptt) REVERT: 0F 101 GLU cc_start: 0.7431 (OUTLIER) cc_final: 0.6725 (mp0) REVERT: 0F 165 THR cc_start: 0.8029 (OUTLIER) cc_final: 0.7776 (t) REVERT: 0F 222 TYR cc_start: 0.9054 (m-80) cc_final: 0.8640 (m-80) REVERT: 0G 62 ASP cc_start: 0.7865 (OUTLIER) cc_final: 0.7632 (m-30) REVERT: 0G 88 LEU cc_start: 0.8609 (OUTLIER) cc_final: 0.8320 (tp) REVERT: 0G 101 GLU cc_start: 0.7325 (OUTLIER) cc_final: 0.6653 (mp0) REVERT: 0G 165 THR cc_start: 0.8108 (OUTLIER) cc_final: 0.7850 (t) outliers start: 739 outliers final: 339 residues processed: 2159 average time/residue: 1.5435 time to fit residues: 4704.5287 Evaluate side-chains 1799 residues out of total 11160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 403 poor density : 1396 time to evaluate : 8.746 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain J residue 25 GLU Chi-restraints excluded: chain J residue 60 GLU Chi-restraints excluded: chain J residue 111 SER Chi-restraints excluded: chain J residue 126 THR Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain K residue 60 GLU Chi-restraints excluded: chain K residue 101 GLU Chi-restraints excluded: chain K residue 124 THR Chi-restraints excluded: chain K residue 135 ASP Chi-restraints excluded: chain K residue 185 LYS Chi-restraints excluded: chain K residue 209 ILE Chi-restraints excluded: chain L residue 60 GLU Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 101 GLU Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain M residue 1 MET Chi-restraints excluded: chain M residue 60 GLU Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 111 SER Chi-restraints excluded: chain M residue 124 THR Chi-restraints excluded: chain M residue 155 THR Chi-restraints excluded: chain N residue 25 GLU Chi-restraints excluded: chain N residue 60 GLU Chi-restraints excluded: chain N residue 101 GLU Chi-restraints excluded: chain N residue 105 SER Chi-restraints excluded: chain N residue 124 THR Chi-restraints excluded: chain N residue 126 THR Chi-restraints excluded: chain N residue 155 THR Chi-restraints excluded: chain O residue 10 ASN Chi-restraints excluded: chain O residue 60 GLU Chi-restraints excluded: chain O residue 101 GLU Chi-restraints excluded: chain O residue 135 ASP Chi-restraints excluded: chain O residue 155 THR Chi-restraints excluded: chain P residue 101 GLU Chi-restraints excluded: chain P residue 135 ASP Chi-restraints excluded: chain P residue 155 THR Chi-restraints excluded: chain Q residue 126 THR Chi-restraints excluded: chain Q residue 155 THR Chi-restraints excluded: chain R residue 25 GLU Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 80 VAL Chi-restraints excluded: chain R residue 101 GLU Chi-restraints excluded: chain R residue 111 SER Chi-restraints excluded: chain R residue 124 THR Chi-restraints excluded: chain R residue 155 THR Chi-restraints excluded: chain R residue 175 ARG Chi-restraints excluded: chain S residue 25 GLU Chi-restraints excluded: chain S residue 101 GLU Chi-restraints excluded: chain S residue 124 THR Chi-restraints excluded: chain S residue 135 ASP Chi-restraints excluded: chain T residue 25 GLU Chi-restraints excluded: chain T residue 64 VAL Chi-restraints excluded: chain T residue 101 GLU Chi-restraints excluded: chain T residue 152 VAL Chi-restraints excluded: chain T residue 155 THR Chi-restraints excluded: chain T residue 175 ARG Chi-restraints excluded: chain T residue 191 SER Chi-restraints excluded: chain U residue 25 GLU Chi-restraints excluded: chain U residue 60 GLU Chi-restraints excluded: chain U residue 82 VAL Chi-restraints excluded: chain U residue 89 SER Chi-restraints excluded: chain U residue 105 SER Chi-restraints excluded: chain U residue 124 THR Chi-restraints excluded: chain U residue 135 ASP Chi-restraints excluded: chain U residue 155 THR Chi-restraints excluded: chain V residue 25 GLU Chi-restraints excluded: chain V residue 64 VAL Chi-restraints excluded: chain V residue 105 SER Chi-restraints excluded: chain V residue 111 SER Chi-restraints excluded: chain W residue 10 ASN Chi-restraints excluded: chain W residue 25 GLU Chi-restraints excluded: chain W residue 60 GLU Chi-restraints excluded: chain W residue 101 GLU Chi-restraints excluded: chain W residue 124 THR Chi-restraints excluded: chain X residue 25 GLU Chi-restraints excluded: chain X residue 64 VAL Chi-restraints excluded: chain X residue 111 SER Chi-restraints excluded: chain X residue 155 THR Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 57 THR Chi-restraints excluded: chain Y residue 64 VAL Chi-restraints excluded: chain Y residue 101 GLU Chi-restraints excluded: chain Y residue 117 LEU Chi-restraints excluded: chain Y residue 155 THR Chi-restraints excluded: chain Y residue 159 LEU Chi-restraints excluded: chain Y residue 164 PHE Chi-restraints excluded: chain Z residue 10 ASN Chi-restraints excluded: chain Z residue 64 VAL Chi-restraints excluded: chain Z residue 126 THR Chi-restraints excluded: chain Z residue 132 THR Chi-restraints excluded: chain Z residue 155 THR Chi-restraints excluded: chain Z residue 164 PHE Chi-restraints excluded: chain a residue 6 VAL Chi-restraints excluded: chain a residue 33 GLU Chi-restraints excluded: chain a residue 117 LEU Chi-restraints excluded: chain a residue 130 LEU Chi-restraints excluded: chain a residue 132 THR Chi-restraints excluded: chain a residue 142 ASN Chi-restraints excluded: chain a residue 155 THR Chi-restraints excluded: chain a residue 164 PHE Chi-restraints excluded: chain a residue 181 THR Chi-restraints excluded: chain b residue 13 SER Chi-restraints excluded: chain b residue 28 SER Chi-restraints excluded: chain b residue 57 THR Chi-restraints excluded: chain b residue 64 VAL Chi-restraints excluded: chain b residue 72 SER Chi-restraints excluded: chain b residue 132 THR Chi-restraints excluded: chain b residue 155 THR Chi-restraints excluded: chain b residue 159 LEU Chi-restraints excluded: chain b residue 164 PHE Chi-restraints excluded: chain c residue 6 VAL Chi-restraints excluded: chain c residue 13 SER Chi-restraints excluded: chain c residue 57 THR Chi-restraints excluded: chain c residue 64 VAL Chi-restraints excluded: chain c residue 72 SER Chi-restraints excluded: chain c residue 77 ARG Chi-restraints excluded: chain c residue 78 THR Chi-restraints excluded: chain c residue 101 GLU Chi-restraints excluded: chain c residue 126 THR Chi-restraints excluded: chain c residue 132 THR Chi-restraints excluded: chain c residue 135 ASP Chi-restraints excluded: chain c residue 155 THR Chi-restraints excluded: chain c residue 164 PHE Chi-restraints excluded: chain c residue 181 THR Chi-restraints excluded: chain d residue 57 THR Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 72 SER Chi-restraints excluded: chain d residue 130 LEU Chi-restraints excluded: chain d residue 132 THR Chi-restraints excluded: chain d residue 164 PHE Chi-restraints excluded: chain e residue 6 VAL Chi-restraints excluded: chain e residue 13 SER Chi-restraints excluded: chain e residue 57 THR Chi-restraints excluded: chain e residue 64 VAL Chi-restraints excluded: chain e residue 77 ARG Chi-restraints excluded: chain e residue 78 THR Chi-restraints excluded: chain e residue 135 ASP Chi-restraints excluded: chain e residue 155 THR Chi-restraints excluded: chain e residue 164 PHE Chi-restraints excluded: chain e residue 191 SER Chi-restraints excluded: chain f residue 6 VAL Chi-restraints excluded: chain f residue 13 SER Chi-restraints excluded: chain f residue 57 THR Chi-restraints excluded: chain f residue 64 VAL Chi-restraints excluded: chain f residue 72 SER Chi-restraints excluded: chain f residue 101 GLU Chi-restraints excluded: chain f residue 132 THR Chi-restraints excluded: chain f residue 155 THR Chi-restraints excluded: chain f residue 164 PHE Chi-restraints excluded: chain f residue 181 THR Chi-restraints excluded: chain f residue 225 SER Chi-restraints excluded: chain g residue 72 SER Chi-restraints excluded: chain g residue 77 ARG Chi-restraints excluded: chain g residue 155 THR Chi-restraints excluded: chain g residue 164 PHE Chi-restraints excluded: chain g residue 191 SER Chi-restraints excluded: chain h residue 6 VAL Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 72 SER Chi-restraints excluded: chain h residue 130 LEU Chi-restraints excluded: chain h residue 132 THR Chi-restraints excluded: chain h residue 155 THR Chi-restraints excluded: chain h residue 181 THR Chi-restraints excluded: chain i residue 57 THR Chi-restraints excluded: chain i residue 64 VAL Chi-restraints excluded: chain i residue 72 SER Chi-restraints excluded: chain i residue 132 THR Chi-restraints excluded: chain i residue 155 THR Chi-restraints excluded: chain i residue 164 PHE Chi-restraints excluded: chain i residue 165 THR Chi-restraints excluded: chain j residue 6 VAL Chi-restraints excluded: chain j residue 13 SER Chi-restraints excluded: chain j residue 57 THR Chi-restraints excluded: chain j residue 64 VAL Chi-restraints excluded: chain j residue 72 SER Chi-restraints excluded: chain j residue 101 GLU Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 136 ARG Chi-restraints excluded: chain j residue 155 THR Chi-restraints excluded: chain j residue 164 PHE Chi-restraints excluded: chain k residue 13 SER Chi-restraints excluded: chain k residue 57 THR Chi-restraints excluded: chain k residue 64 VAL Chi-restraints excluded: chain k residue 126 THR Chi-restraints excluded: chain k residue 130 LEU Chi-restraints excluded: chain k residue 132 THR Chi-restraints excluded: chain k residue 135 ASP Chi-restraints excluded: chain k residue 142 ASN Chi-restraints excluded: chain k residue 153 ASP Chi-restraints excluded: chain k residue 155 THR Chi-restraints excluded: chain k residue 164 PHE Chi-restraints excluded: chain l residue 6 VAL Chi-restraints excluded: chain l residue 72 SER Chi-restraints excluded: chain l residue 77 ARG Chi-restraints excluded: chain l residue 132 THR Chi-restraints excluded: chain l residue 135 ASP Chi-restraints excluded: chain l residue 155 THR Chi-restraints excluded: chain l residue 164 PHE Chi-restraints excluded: chain l residue 165 THR Chi-restraints excluded: chain l residue 209 ILE Chi-restraints excluded: chain m residue 13 SER Chi-restraints excluded: chain m residue 28 SER Chi-restraints excluded: chain m residue 57 THR Chi-restraints excluded: chain m residue 64 VAL Chi-restraints excluded: chain m residue 72 SER Chi-restraints excluded: chain m residue 77 ARG Chi-restraints excluded: chain m residue 124 THR Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain m residue 155 THR Chi-restraints excluded: chain m residue 164 PHE Chi-restraints excluded: chain m residue 191 SER Chi-restraints excluded: chain n residue 60 GLU Chi-restraints excluded: chain n residue 64 VAL Chi-restraints excluded: chain n residue 126 THR Chi-restraints excluded: chain n residue 132 THR Chi-restraints excluded: chain n residue 152 VAL Chi-restraints excluded: chain n residue 164 PHE Chi-restraints excluded: chain n residue 191 SER Chi-restraints excluded: chain n residue 209 ILE Chi-restraints excluded: chain n residue 212 ASP Chi-restraints excluded: chain n residue 221 CYS Chi-restraints excluded: chain n residue 229 CYS Chi-restraints excluded: chain o residue 23 CYS Chi-restraints excluded: chain o residue 64 VAL Chi-restraints excluded: chain o residue 90 ASP Chi-restraints excluded: chain o residue 209 ILE Chi-restraints excluded: chain p residue 25 GLU Chi-restraints excluded: chain p residue 90 ASP Chi-restraints excluded: chain p residue 152 VAL Chi-restraints excluded: chain p residue 209 ILE Chi-restraints excluded: chain p residue 229 CYS Chi-restraints excluded: chain q residue 64 VAL Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 152 VAL Chi-restraints excluded: chain q residue 164 PHE Chi-restraints excluded: chain q residue 191 SER Chi-restraints excluded: chain q residue 209 ILE Chi-restraints excluded: chain q residue 229 CYS Chi-restraints excluded: chain r residue 60 GLU Chi-restraints excluded: chain r residue 152 VAL Chi-restraints excluded: chain r residue 164 PHE Chi-restraints excluded: chain r residue 229 CYS Chi-restraints excluded: chain s residue 25 GLU Chi-restraints excluded: chain s residue 61 ILE Chi-restraints excluded: chain s residue 64 VAL Chi-restraints excluded: chain s residue 164 PHE Chi-restraints excluded: chain t residue 25 GLU Chi-restraints excluded: chain t residue 60 GLU Chi-restraints excluded: chain t residue 64 VAL Chi-restraints excluded: chain t residue 126 THR Chi-restraints excluded: chain t residue 159 LEU Chi-restraints excluded: chain t residue 191 SER Chi-restraints excluded: chain t residue 229 CYS Chi-restraints excluded: chain u residue 23 CYS Chi-restraints excluded: chain u residue 25 GLU Chi-restraints excluded: chain u residue 77 ARG Chi-restraints excluded: chain u residue 209 ILE Chi-restraints excluded: chain u residue 229 CYS Chi-restraints excluded: chain v residue 64 VAL Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain v residue 136 ARG Chi-restraints excluded: chain v residue 164 PHE Chi-restraints excluded: chain v residue 191 SER Chi-restraints excluded: chain v residue 195 ILE Chi-restraints excluded: chain v residue 202 LEU Chi-restraints excluded: chain v residue 221 CYS Chi-restraints excluded: chain v residue 229 CYS Chi-restraints excluded: chain w residue 23 CYS Chi-restraints excluded: chain w residue 25 GLU Chi-restraints excluded: chain w residue 64 VAL Chi-restraints excluded: chain w residue 164 PHE Chi-restraints excluded: chain w residue 191 SER Chi-restraints excluded: chain w residue 229 CYS Chi-restraints excluded: chain x residue 25 GLU Chi-restraints excluded: chain x residue 64 VAL Chi-restraints excluded: chain x residue 164 PHE Chi-restraints excluded: chain x residue 209 ILE Chi-restraints excluded: chain x residue 212 ASP Chi-restraints excluded: chain x residue 229 CYS Chi-restraints excluded: chain y residue 132 THR Chi-restraints excluded: chain y residue 221 CYS Chi-restraints excluded: chain y residue 225 SER Chi-restraints excluded: chain y residue 229 CYS Chi-restraints excluded: chain z residue 64 VAL Chi-restraints excluded: chain z residue 90 ASP Chi-restraints excluded: chain z residue 164 PHE Chi-restraints excluded: chain z residue 191 SER Chi-restraints excluded: chain z residue 229 CYS Chi-restraints excluded: chain 1 residue 45 SER Chi-restraints excluded: chain 1 residue 57 THR Chi-restraints excluded: chain 1 residue 64 VAL Chi-restraints excluded: chain 1 residue 132 THR Chi-restraints excluded: chain 1 residue 152 VAL Chi-restraints excluded: chain 1 residue 159 LEU Chi-restraints excluded: chain 1 residue 164 PHE Chi-restraints excluded: chain 1 residue 175 ARG Chi-restraints excluded: chain 1 residue 229 CYS Chi-restraints excluded: chain 2 residue 25 GLU Chi-restraints excluded: chain 2 residue 60 GLU Chi-restraints excluded: chain 2 residue 164 PHE Chi-restraints excluded: chain 2 residue 209 ILE Chi-restraints excluded: chain 2 residue 225 SER Chi-restraints excluded: chain 2 residue 229 CYS Chi-restraints excluded: chain 3 residue 6 VAL Chi-restraints excluded: chain 3 residue 101 GLU Chi-restraints excluded: chain 3 residue 229 CYS Chi-restraints excluded: chain 4 residue 6 VAL Chi-restraints excluded: chain 4 residue 21 SER Chi-restraints excluded: chain 4 residue 101 GLU Chi-restraints excluded: chain 4 residue 117 LEU Chi-restraints excluded: chain 4 residue 165 THR Chi-restraints excluded: chain 4 residue 180 ARG Chi-restraints excluded: chain 5 residue 6 VAL Chi-restraints excluded: chain 5 residue 23 CYS Chi-restraints excluded: chain 5 residue 62 ASP Chi-restraints excluded: chain 5 residue 101 GLU Chi-restraints excluded: chain 5 residue 126 THR Chi-restraints excluded: chain 5 residue 156 THR Chi-restraints excluded: chain 5 residue 165 THR Chi-restraints excluded: chain 5 residue 229 CYS Chi-restraints excluded: chain 6 residue 13 SER Chi-restraints excluded: chain 6 residue 21 SER Chi-restraints excluded: chain 6 residue 101 GLU Chi-restraints excluded: chain 6 residue 124 THR Chi-restraints excluded: chain 6 residue 126 THR Chi-restraints excluded: chain 6 residue 165 THR Chi-restraints excluded: chain 6 residue 180 ARG Chi-restraints excluded: chain 6 residue 229 CYS Chi-restraints excluded: chain 7 residue 6 VAL Chi-restraints excluded: chain 7 residue 21 SER Chi-restraints excluded: chain 7 residue 78 THR Chi-restraints excluded: chain 7 residue 116 GLU Chi-restraints excluded: chain 7 residue 126 THR Chi-restraints excluded: chain 7 residue 165 THR Chi-restraints excluded: chain 7 residue 175 ARG Chi-restraints excluded: chain 7 residue 223 ASP Chi-restraints excluded: chain 7 residue 229 CYS Chi-restraints excluded: chain 8 residue 13 SER Chi-restraints excluded: chain 8 residue 23 CYS Chi-restraints excluded: chain 8 residue 53 LEU Chi-restraints excluded: chain 8 residue 88 LEU Chi-restraints excluded: chain 8 residue 105 SER Chi-restraints excluded: chain 8 residue 124 THR Chi-restraints excluded: chain 8 residue 165 THR Chi-restraints excluded: chain 8 residue 229 CYS Chi-restraints excluded: chain 9 residue 21 SER Chi-restraints excluded: chain 9 residue 117 LEU Chi-restraints excluded: chain 9 residue 165 THR Chi-restraints excluded: chain 9 residue 221 CYS Chi-restraints excluded: chain 9 residue 229 CYS Chi-restraints excluded: chain 0 residue 6 VAL Chi-restraints excluded: chain 0 residue 82 VAL Chi-restraints excluded: chain 0 residue 126 THR Chi-restraints excluded: chain 0 residue 165 THR Chi-restraints excluded: chain 0 residue 229 CYS Chi-restraints excluded: chain 0A residue 6 VAL Chi-restraints excluded: chain 0A residue 13 SER Chi-restraints excluded: chain 0A residue 23 CYS Chi-restraints excluded: chain 0A residue 62 ASP Chi-restraints excluded: chain 0A residue 82 VAL Chi-restraints excluded: chain 0A residue 126 THR Chi-restraints excluded: chain 0A residue 165 THR Chi-restraints excluded: chain 0A residue 229 CYS Chi-restraints excluded: chain 0B residue 6 VAL Chi-restraints excluded: chain 0B residue 9 ARG Chi-restraints excluded: chain 0B residue 13 SER Chi-restraints excluded: chain 0B residue 21 SER Chi-restraints excluded: chain 0B residue 101 GLU Chi-restraints excluded: chain 0B residue 126 THR Chi-restraints excluded: chain 0B residue 155 THR Chi-restraints excluded: chain 0B residue 165 THR Chi-restraints excluded: chain 0B residue 229 CYS Chi-restraints excluded: chain 0C residue 6 VAL Chi-restraints excluded: chain 0C residue 101 GLU Chi-restraints excluded: chain 0C residue 124 THR Chi-restraints excluded: chain 0C residue 126 THR Chi-restraints excluded: chain 0C residue 165 THR Chi-restraints excluded: chain 0C residue 207 VAL Chi-restraints excluded: chain 0D residue 88 LEU Chi-restraints excluded: chain 0D residue 126 THR Chi-restraints excluded: chain 0D residue 165 THR Chi-restraints excluded: chain 0D residue 221 CYS Chi-restraints excluded: chain 0E residue 6 VAL Chi-restraints excluded: chain 0E residue 21 SER Chi-restraints excluded: chain 0E residue 101 GLU Chi-restraints excluded: chain 0E residue 126 THR Chi-restraints excluded: chain 0E residue 165 THR Chi-restraints excluded: chain 0E residue 229 CYS Chi-restraints excluded: chain 0F residue 6 VAL Chi-restraints excluded: chain 0F residue 21 SER Chi-restraints excluded: chain 0F residue 101 GLU Chi-restraints excluded: chain 0F residue 165 THR Chi-restraints excluded: chain 0F residue 180 ARG Chi-restraints excluded: chain 0G residue 21 SER Chi-restraints excluded: chain 0G residue 62 ASP Chi-restraints excluded: chain 0G residue 82 VAL Chi-restraints excluded: chain 0G residue 88 LEU Chi-restraints excluded: chain 0G residue 101 GLU Chi-restraints excluded: chain 0G residue 105 SER Chi-restraints excluded: chain 0G residue 165 THR Chi-restraints excluded: chain 0G residue 166 THR Chi-restraints excluded: chain 0G residue 180 ARG Chi-restraints excluded: chain 0G residue 221 CYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1062 optimal weight: 0.6980 chunk 724 optimal weight: 0.6980 chunk 18 optimal weight: 0.5980 chunk 950 optimal weight: 4.9990 chunk 526 optimal weight: 4.9990 chunk 1088 optimal weight: 6.9990 chunk 881 optimal weight: 0.0870 chunk 1 optimal weight: 0.5980 chunk 651 optimal weight: 7.9990 chunk 1145 optimal weight: 0.8980 chunk 321 optimal weight: 0.9990 overall best weight: 0.5358 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 142 ASN K 206 GLN L 142 ASN ** M 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 120 ASN N 142 ASN O 120 ASN P 142 ASN P 161 GLN Q 161 GLN S 108 ASN T 161 GLN V 142 ASN Y 142 ASN b 142 ASN c 142 ASN e 55 ASN e 142 ASN l 142 ASN m 112 ASN ** p 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 10 ASN ** r 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 144 ASN t 10 ASN v 55 ASN ** x 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 55 ASN 0A 55 ASN 0F 55 ASN 0G 55 ASN Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8287 moved from start: 0.3606 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.085 103380 Z= 0.198 Angle : 0.601 10.213 141300 Z= 0.308 Chirality : 0.048 0.190 15780 Planarity : 0.005 0.080 18780 Dihedral : 5.133 45.097 14452 Min Nonbonded Distance : 2.151 Molprobity Statistics. All-atom Clashscore : 6.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.01 % Favored : 92.99 % Rotamer: Outliers : 6.42 % Allowed : 27.96 % Favored : 65.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.88 (0.08), residues: 13140 helix: None (None), residues: 0 sheet: 0.41 (0.07), residues: 6480 loop : -1.66 (0.08), residues: 6660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP W 138 HIS 0.002 0.000 HIS 6 218 PHE 0.016 0.001 PHE N 75 TYR 0.019 0.001 TYR 4 222 ARG 0.012 0.000 ARG t 180 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2378 residues out of total 11160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 717 poor density : 1661 time to evaluate : 8.843 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: J 60 GLU cc_start: 0.7751 (OUTLIER) cc_final: 0.7108 (tm-30) REVERT: K 1 MET cc_start: 0.7927 (ttp) cc_final: 0.7630 (ttt) REVERT: K 56 LYS cc_start: 0.8661 (ttmm) cc_final: 0.8389 (ttpt) REVERT: K 60 GLU cc_start: 0.7784 (OUTLIER) cc_final: 0.7029 (tt0) REVERT: K 98 GLU cc_start: 0.6424 (pm20) cc_final: 0.5817 (tp30) REVERT: K 135 ASP cc_start: 0.8000 (OUTLIER) cc_final: 0.7769 (m-30) REVERT: K 155 THR cc_start: 0.5882 (OUTLIER) cc_final: 0.5663 (m) REVERT: L 1 MET cc_start: 0.8208 (ttp) cc_final: 0.7526 (ttt) REVERT: L 60 GLU cc_start: 0.7697 (OUTLIER) cc_final: 0.7461 (tt0) REVERT: L 98 GLU cc_start: 0.6360 (pm20) cc_final: 0.6104 (tp30) REVERT: L 135 ASP cc_start: 0.7926 (OUTLIER) cc_final: 0.7627 (m-30) REVERT: M 60 GLU cc_start: 0.7791 (OUTLIER) cc_final: 0.7566 (tt0) REVERT: M 98 GLU cc_start: 0.6136 (pm20) cc_final: 0.5897 (tp30) REVERT: N 60 GLU cc_start: 0.7708 (OUTLIER) cc_final: 0.7420 (tt0) REVERT: N 98 GLU cc_start: 0.6288 (pm20) cc_final: 0.6061 (tp30) REVERT: N 153 ASP cc_start: 0.7433 (OUTLIER) cc_final: 0.5628 (t70) REVERT: O 1 MET cc_start: 0.7974 (OUTLIER) cc_final: 0.6683 (tmt) REVERT: O 60 GLU cc_start: 0.7745 (OUTLIER) cc_final: 0.7508 (tt0) REVERT: O 98 GLU cc_start: 0.6111 (pm20) cc_final: 0.5830 (tp30) REVERT: O 209 ILE cc_start: 0.8524 (OUTLIER) cc_final: 0.8308 (pt) REVERT: P 10 ASN cc_start: 0.8572 (OUTLIER) cc_final: 0.8130 (p0) REVERT: P 98 GLU cc_start: 0.6596 (pm20) cc_final: 0.5952 (tp30) REVERT: Q 1 MET cc_start: 0.8376 (ttm) cc_final: 0.7996 (ttp) REVERT: Q 10 ASN cc_start: 0.8453 (OUTLIER) cc_final: 0.8042 (p0) REVERT: Q 60 GLU cc_start: 0.7599 (OUTLIER) cc_final: 0.7209 (tm-30) REVERT: Q 62 ASP cc_start: 0.7363 (m-30) cc_final: 0.7122 (m-30) REVERT: Q 98 GLU cc_start: 0.6582 (pm20) cc_final: 0.5790 (tp30) REVERT: Q 112 ASN cc_start: 0.8428 (m110) cc_final: 0.8153 (m110) REVERT: R 10 ASN cc_start: 0.8571 (OUTLIER) cc_final: 0.8182 (p0) REVERT: R 98 GLU cc_start: 0.6493 (pm20) cc_final: 0.5950 (tp30) REVERT: R 135 ASP cc_start: 0.7932 (t0) cc_final: 0.7708 (m-30) REVERT: R 153 ASP cc_start: 0.7457 (OUTLIER) cc_final: 0.5756 (t70) REVERT: R 175 ARG cc_start: 0.8916 (OUTLIER) cc_final: 0.8197 (ptp-170) REVERT: S 25 GLU cc_start: 0.7641 (OUTLIER) cc_final: 0.7430 (mt-10) REVERT: S 60 GLU cc_start: 0.7826 (OUTLIER) cc_final: 0.7398 (tt0) REVERT: S 98 GLU cc_start: 0.6400 (pm20) cc_final: 0.5925 (tp30) REVERT: S 222 TYR cc_start: 0.9242 (m-80) cc_final: 0.8982 (m-80) REVERT: T 101 GLU cc_start: 0.8234 (OUTLIER) cc_final: 0.7930 (pt0) REVERT: T 135 ASP cc_start: 0.8034 (OUTLIER) cc_final: 0.7683 (t0) REVERT: T 142 ASN cc_start: 0.7949 (OUTLIER) cc_final: 0.7669 (m-40) REVERT: T 153 ASP cc_start: 0.7325 (OUTLIER) cc_final: 0.5741 (t0) REVERT: T 175 ARG cc_start: 0.8945 (OUTLIER) cc_final: 0.7991 (ptp-170) REVERT: U 10 ASN cc_start: 0.8606 (OUTLIER) cc_final: 0.8167 (p0) REVERT: U 98 GLU cc_start: 0.6433 (pm20) cc_final: 0.6036 (tp30) REVERT: U 142 ASN cc_start: 0.7794 (OUTLIER) cc_final: 0.7577 (m-40) REVERT: V 98 GLU cc_start: 0.6140 (pm20) cc_final: 0.5673 (tp30) REVERT: V 135 ASP cc_start: 0.7936 (OUTLIER) cc_final: 0.7530 (m-30) REVERT: V 159 LEU cc_start: 0.6637 (OUTLIER) cc_final: 0.6148 (mm) REVERT: W 1 MET cc_start: 0.8502 (ttt) cc_final: 0.7962 (ttt) REVERT: W 33 GLU cc_start: 0.8099 (mt-10) cc_final: 0.7775 (tt0) REVERT: W 98 GLU cc_start: 0.6277 (pm20) cc_final: 0.5809 (tp30) REVERT: X 98 GLU cc_start: 0.6385 (pm20) cc_final: 0.5982 (tp30) REVERT: X 153 ASP cc_start: 0.7037 (OUTLIER) cc_final: 0.5429 (t70) REVERT: Y 77 ARG cc_start: 0.7236 (ttm-80) cc_final: 0.6881 (ttm-80) REVERT: Y 101 GLU cc_start: 0.7419 (OUTLIER) cc_final: 0.6942 (mp0) REVERT: Y 185 LYS cc_start: 0.8538 (mttt) cc_final: 0.8182 (mtpt) REVERT: Y 212 ASP cc_start: 0.7833 (m-30) cc_final: 0.7433 (t0) REVERT: Z 33 GLU cc_start: 0.8093 (tt0) cc_final: 0.7741 (tt0) REVERT: Z 185 LYS cc_start: 0.8519 (mttt) cc_final: 0.7983 (mtpt) REVERT: Z 212 ASP cc_start: 0.7913 (m-30) cc_final: 0.7663 (t0) REVERT: a 185 LYS cc_start: 0.8567 (mttt) cc_final: 0.8087 (mtpt) REVERT: b 176 SER cc_start: 0.8621 (p) cc_final: 0.8269 (m) REVERT: b 212 ASP cc_start: 0.8256 (m-30) cc_final: 0.7796 (t0) REVERT: c 101 GLU cc_start: 0.7610 (OUTLIER) cc_final: 0.7118 (mp0) REVERT: c 185 LYS cc_start: 0.8589 (mttt) cc_final: 0.8061 (mtpt) REVERT: d 57 THR cc_start: 0.9251 (OUTLIER) cc_final: 0.8983 (m) REVERT: d 101 GLU cc_start: 0.7458 (mt-10) cc_final: 0.6770 (mp0) REVERT: d 185 LYS cc_start: 0.8561 (mttt) cc_final: 0.8257 (mtpt) REVERT: d 212 ASP cc_start: 0.7932 (m-30) cc_final: 0.7560 (t0) REVERT: e 56 LYS cc_start: 0.8853 (ttpt) cc_final: 0.8622 (ttmt) REVERT: e 159 LEU cc_start: 0.7225 (OUTLIER) cc_final: 0.6923 (mm) REVERT: f 101 GLU cc_start: 0.7305 (OUTLIER) cc_final: 0.6873 (mp0) REVERT: g 77 ARG cc_start: 0.7121 (OUTLIER) cc_final: 0.6714 (mtp85) REVERT: g 185 LYS cc_start: 0.8513 (mttt) cc_final: 0.8093 (mtpt) REVERT: h 175 ARG cc_start: 0.8587 (ptp90) cc_final: 0.8313 (ptp-170) REVERT: h 185 LYS cc_start: 0.8535 (mttt) cc_final: 0.8232 (mtpt) REVERT: i 77 ARG cc_start: 0.7161 (ttm-80) cc_final: 0.6891 (ttm-80) REVERT: i 142 ASN cc_start: 0.8277 (t0) cc_final: 0.8011 (t0) REVERT: i 176 SER cc_start: 0.8577 (p) cc_final: 0.8240 (m) REVERT: i 185 LYS cc_start: 0.8457 (mttt) cc_final: 0.7891 (mtpt) REVERT: j 1 MET cc_start: 0.8420 (ttm) cc_final: 0.8104 (ttt) REVERT: j 2 TYR cc_start: 0.8875 (m-80) cc_final: 0.8591 (m-80) REVERT: j 38 MET cc_start: 0.8507 (mtp) cc_final: 0.8165 (mtp) REVERT: j 62 ASP cc_start: 0.7562 (m-30) cc_final: 0.7164 (m-30) REVERT: j 101 GLU cc_start: 0.7304 (OUTLIER) cc_final: 0.6764 (mp0) REVERT: j 136 ARG cc_start: 0.8796 (OUTLIER) cc_final: 0.8416 (mtt180) REVERT: j 142 ASN cc_start: 0.8346 (t0) cc_final: 0.7921 (t0) REVERT: k 77 ARG cc_start: 0.6789 (ttm-80) cc_final: 0.6400 (ttm-80) REVERT: k 101 GLU cc_start: 0.7626 (mt-10) cc_final: 0.7128 (mp0) REVERT: k 135 ASP cc_start: 0.8042 (OUTLIER) cc_final: 0.7684 (t70) REVERT: k 153 ASP cc_start: 0.6356 (OUTLIER) cc_final: 0.5927 (m-30) REVERT: k 185 LYS cc_start: 0.8668 (mttt) cc_final: 0.8193 (mtpt) REVERT: l 62 ASP cc_start: 0.7333 (m-30) cc_final: 0.6915 (m-30) REVERT: l 77 ARG cc_start: 0.7236 (OUTLIER) cc_final: 0.6493 (mtp85) REVERT: l 175 ARG cc_start: 0.8490 (ptp90) cc_final: 0.7513 (ptt90) REVERT: l 185 LYS cc_start: 0.8538 (mttt) cc_final: 0.8085 (mtpt) REVERT: m 108 ASN cc_start: 0.8814 (m-40) cc_final: 0.8486 (m110) REVERT: m 142 ASN cc_start: 0.8259 (t0) cc_final: 0.8004 (t0) REVERT: n 103 GLU cc_start: 0.7769 (tt0) cc_final: 0.7517 (tt0) REVERT: n 209 ILE cc_start: 0.8039 (OUTLIER) cc_final: 0.7639 (tp) REVERT: n 212 ASP cc_start: 0.8340 (OUTLIER) cc_final: 0.7994 (m-30) REVERT: o 1 MET cc_start: 0.8406 (ttm) cc_final: 0.8099 (ttp) REVERT: o 79 LYS cc_start: 0.6829 (mmmt) cc_final: 0.6587 (mmmt) REVERT: o 164 PHE cc_start: 0.8150 (OUTLIER) cc_final: 0.7479 (m-80) REVERT: p 144 ASN cc_start: 0.8561 (m-40) cc_final: 0.8167 (m110) REVERT: p 180 ARG cc_start: 0.7993 (ttp-110) cc_final: 0.7730 (mtp-110) REVERT: p 209 ILE cc_start: 0.8008 (OUTLIER) cc_final: 0.7612 (tp) REVERT: q 1 MET cc_start: 0.8429 (ttm) cc_final: 0.8047 (ttm) REVERT: q 144 ASN cc_start: 0.8610 (m-40) cc_final: 0.8230 (m-40) REVERT: q 209 ILE cc_start: 0.7843 (OUTLIER) cc_final: 0.7395 (tp) REVERT: r 60 GLU cc_start: 0.8261 (OUTLIER) cc_final: 0.8049 (tp30) REVERT: r 223 ASP cc_start: 0.8347 (m-30) cc_final: 0.8052 (m-30) REVERT: s 1 MET cc_start: 0.8181 (ttm) cc_final: 0.7785 (ttt) REVERT: s 144 ASN cc_start: 0.8626 (m-40) cc_final: 0.8367 (m110) REVERT: s 222 TYR cc_start: 0.9295 (m-80) cc_final: 0.9008 (m-80) REVERT: t 60 GLU cc_start: 0.8225 (OUTLIER) cc_final: 0.7993 (tp30) REVERT: t 103 GLU cc_start: 0.7642 (tt0) cc_final: 0.7345 (tt0) REVERT: u 25 GLU cc_start: 0.7316 (OUTLIER) cc_final: 0.7099 (mt-10) REVERT: v 202 LEU cc_start: 0.9132 (OUTLIER) cc_final: 0.8842 (tp) REVERT: w 25 GLU cc_start: 0.7160 (OUTLIER) cc_final: 0.6722 (mt-10) REVERT: w 79 LYS cc_start: 0.7175 (mmmt) cc_final: 0.6971 (mmmt) REVERT: x 209 ILE cc_start: 0.7917 (OUTLIER) cc_final: 0.7410 (tp) REVERT: y 225 SER cc_start: 0.9272 (OUTLIER) cc_final: 0.9068 (m) REVERT: z 144 ASN cc_start: 0.8699 (m-40) cc_final: 0.8426 (m110) REVERT: z 180 ARG cc_start: 0.8069 (ttp-110) cc_final: 0.7757 (mtp-110) REVERT: z 223 ASP cc_start: 0.8559 (m-30) cc_final: 0.8298 (m-30) REVERT: 1 79 LYS cc_start: 0.7406 (mmmt) cc_final: 0.7204 (mmmt) REVERT: 1 159 LEU cc_start: 0.6954 (OUTLIER) cc_final: 0.6659 (mm) REVERT: 2 209 ILE cc_start: 0.7864 (OUTLIER) cc_final: 0.7535 (tp) REVERT: 3 120 ASN cc_start: 0.8207 (t0) cc_final: 0.7787 (t0) REVERT: 4 83 VAL cc_start: 0.9145 (OUTLIER) cc_final: 0.8907 (t) REVERT: 4 101 GLU cc_start: 0.7277 (OUTLIER) cc_final: 0.6508 (mp0) REVERT: 4 117 LEU cc_start: 0.8245 (OUTLIER) cc_final: 0.8030 (tp) REVERT: 4 120 ASN cc_start: 0.8193 (t0) cc_final: 0.7678 (t0) REVERT: 4 142 ASN cc_start: 0.8414 (t0) cc_final: 0.8096 (t0) REVERT: 4 180 ARG cc_start: 0.7962 (OUTLIER) cc_final: 0.7624 (tmm160) REVERT: 5 62 ASP cc_start: 0.7900 (OUTLIER) cc_final: 0.7547 (m-30) REVERT: 5 165 THR cc_start: 0.7727 (OUTLIER) cc_final: 0.7511 (t) REVERT: 6 101 GLU cc_start: 0.7544 (mt-10) cc_final: 0.6637 (mp0) REVERT: 6 103 GLU cc_start: 0.7356 (tt0) cc_final: 0.6925 (mt-10) REVERT: 6 142 ASN cc_start: 0.8330 (t0) cc_final: 0.7941 (t0) REVERT: 6 159 LEU cc_start: 0.6436 (OUTLIER) cc_final: 0.5898 (mt) REVERT: 6 201 ARG cc_start: 0.8625 (ttm170) cc_final: 0.8391 (ttm110) REVERT: 7 1 MET cc_start: 0.8055 (ttm) cc_final: 0.7528 (ttm) REVERT: 7 7 ASP cc_start: 0.8233 (p0) cc_final: 0.7891 (p0) REVERT: 7 9 ARG cc_start: 0.7965 (OUTLIER) cc_final: 0.7424 (mmt-90) REVERT: 7 77 ARG cc_start: 0.8524 (ttp-110) cc_final: 0.8141 (ttm110) REVERT: 7 165 THR cc_start: 0.7848 (OUTLIER) cc_final: 0.7638 (t) REVERT: 7 175 ARG cc_start: 0.8606 (OUTLIER) cc_final: 0.7363 (ptm160) REVERT: 8 1 MET cc_start: 0.7921 (ttm) cc_final: 0.7684 (ttt) REVERT: 8 77 ARG cc_start: 0.8852 (ttm110) cc_final: 0.8267 (ttm110) REVERT: 8 88 LEU cc_start: 0.8628 (OUTLIER) cc_final: 0.8387 (tt) REVERT: 9 105 SER cc_start: 0.7772 (OUTLIER) cc_final: 0.7561 (m) REVERT: 9 222 TYR cc_start: 0.8745 (m-80) cc_final: 0.8524 (m-80) REVERT: 0 120 ASN cc_start: 0.8197 (t0) cc_final: 0.7879 (t0) REVERT: 0 165 THR cc_start: 0.7615 (OUTLIER) cc_final: 0.7303 (t) REVERT: 0A 120 ASN cc_start: 0.8250 (t0) cc_final: 0.7867 (t0) REVERT: 0A 165 THR cc_start: 0.7663 (OUTLIER) cc_final: 0.7427 (t) REVERT: 0A 222 TYR cc_start: 0.8589 (m-80) cc_final: 0.8380 (m-80) REVERT: 0B 77 ARG cc_start: 0.8736 (ttm110) cc_final: 0.8463 (ttm110) REVERT: 0B 79 LYS cc_start: 0.7564 (mmtm) cc_final: 0.7145 (tptt) REVERT: 0C 77 ARG cc_start: 0.8270 (ttm110) cc_final: 0.8036 (ttm110) REVERT: 0C 101 GLU cc_start: 0.7237 (mt-10) cc_final: 0.6590 (mp0) REVERT: 0C 201 ARG cc_start: 0.8596 (OUTLIER) cc_final: 0.7671 (ttp80) REVERT: 0D 62 ASP cc_start: 0.7926 (OUTLIER) cc_final: 0.7482 (m-30) REVERT: 0D 88 LEU cc_start: 0.8550 (OUTLIER) cc_final: 0.8258 (tp) REVERT: 0D 120 ASN cc_start: 0.8353 (t0) cc_final: 0.7883 (t0) REVERT: 0D 165 THR cc_start: 0.7776 (OUTLIER) cc_final: 0.7469 (t) REVERT: 0D 201 ARG cc_start: 0.8704 (ttm170) cc_final: 0.8348 (tpp80) REVERT: 0E 120 ASN cc_start: 0.8168 (t0) cc_final: 0.7798 (t0) REVERT: 0E 165 THR cc_start: 0.7882 (OUTLIER) cc_final: 0.7614 (t) REVERT: 0F 1 MET cc_start: 0.7811 (ttm) cc_final: 0.7453 (ttt) REVERT: 0F 79 LYS cc_start: 0.7973 (mptm) cc_final: 0.7734 (mmtm) REVERT: 0F 165 THR cc_start: 0.7596 (OUTLIER) cc_final: 0.7321 (t) REVERT: 0F 222 TYR cc_start: 0.8796 (m-80) cc_final: 0.8502 (m-80) REVERT: 0G 62 ASP cc_start: 0.7919 (OUTLIER) cc_final: 0.7677 (m-30) REVERT: 0G 101 GLU cc_start: 0.7328 (OUTLIER) cc_final: 0.6726 (mp0) REVERT: 0G 165 THR cc_start: 0.7747 (OUTLIER) cc_final: 0.7472 (t) outliers start: 717 outliers final: 329 residues processed: 2210 average time/residue: 1.5358 time to fit residues: 4793.2577 Evaluate side-chains 1865 residues out of total 11160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 407 poor density : 1458 time to evaluate : 8.571 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain J residue 10 ASN Chi-restraints excluded: chain J residue 25 GLU Chi-restraints excluded: chain J residue 60 GLU Chi-restraints excluded: chain J residue 80 VAL Chi-restraints excluded: chain J residue 111 SER Chi-restraints excluded: chain J residue 126 THR Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain K residue 53 LEU Chi-restraints excluded: chain K residue 60 GLU Chi-restraints excluded: chain K residue 101 GLU Chi-restraints excluded: chain K residue 124 THR Chi-restraints excluded: chain K residue 135 ASP Chi-restraints excluded: chain K residue 142 ASN Chi-restraints excluded: chain K residue 155 THR Chi-restraints excluded: chain K residue 209 ILE Chi-restraints excluded: chain L residue 25 GLU Chi-restraints excluded: chain L residue 33 GLU Chi-restraints excluded: chain L residue 60 GLU Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 101 GLU Chi-restraints excluded: chain L residue 124 THR Chi-restraints excluded: chain L residue 135 ASP Chi-restraints excluded: chain M residue 25 GLU Chi-restraints excluded: chain M residue 60 GLU Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain M residue 94 ASN Chi-restraints excluded: chain M residue 111 SER Chi-restraints excluded: chain M residue 124 THR Chi-restraints excluded: chain M residue 155 THR Chi-restraints excluded: chain N residue 25 GLU Chi-restraints excluded: chain N residue 60 GLU Chi-restraints excluded: chain N residue 82 VAL Chi-restraints excluded: chain N residue 94 ASN Chi-restraints excluded: chain N residue 124 THR Chi-restraints excluded: chain N residue 126 THR Chi-restraints excluded: chain N residue 135 ASP Chi-restraints excluded: chain N residue 153 ASP Chi-restraints excluded: chain N residue 155 THR Chi-restraints excluded: chain O residue 1 MET Chi-restraints excluded: chain O residue 10 ASN Chi-restraints excluded: chain O residue 25 GLU Chi-restraints excluded: chain O residue 60 GLU Chi-restraints excluded: chain O residue 155 THR Chi-restraints excluded: chain O residue 209 ILE Chi-restraints excluded: chain P residue 10 ASN Chi-restraints excluded: chain P residue 82 VAL Chi-restraints excluded: chain P residue 101 GLU Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 155 THR Chi-restraints excluded: chain Q residue 10 ASN Chi-restraints excluded: chain Q residue 60 GLU Chi-restraints excluded: chain Q residue 73 ASN Chi-restraints excluded: chain Q residue 124 THR Chi-restraints excluded: chain Q residue 126 THR Chi-restraints excluded: chain Q residue 135 ASP Chi-restraints excluded: chain R residue 10 ASN Chi-restraints excluded: chain R residue 25 GLU Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 80 VAL Chi-restraints excluded: chain R residue 82 VAL Chi-restraints excluded: chain R residue 111 SER Chi-restraints excluded: chain R residue 153 ASP Chi-restraints excluded: chain R residue 155 THR Chi-restraints excluded: chain R residue 175 ARG Chi-restraints excluded: chain S residue 25 GLU Chi-restraints excluded: chain S residue 60 GLU Chi-restraints excluded: chain S residue 94 ASN Chi-restraints excluded: chain S residue 101 GLU Chi-restraints excluded: chain S residue 124 THR Chi-restraints excluded: chain S residue 135 ASP Chi-restraints excluded: chain T residue 25 GLU Chi-restraints excluded: chain T residue 64 VAL Chi-restraints excluded: chain T residue 101 GLU Chi-restraints excluded: chain T residue 135 ASP Chi-restraints excluded: chain T residue 142 ASN Chi-restraints excluded: chain T residue 153 ASP Chi-restraints excluded: chain T residue 155 THR Chi-restraints excluded: chain T residue 175 ARG Chi-restraints excluded: chain T residue 191 SER Chi-restraints excluded: chain U residue 10 ASN Chi-restraints excluded: chain U residue 101 GLU Chi-restraints excluded: chain U residue 124 THR Chi-restraints excluded: chain U residue 142 ASN Chi-restraints excluded: chain U residue 155 THR Chi-restraints excluded: chain U residue 229 CYS Chi-restraints excluded: chain V residue 25 GLU Chi-restraints excluded: chain V residue 64 VAL Chi-restraints excluded: chain V residue 89 SER Chi-restraints excluded: chain V residue 135 ASP Chi-restraints excluded: chain V residue 155 THR Chi-restraints excluded: chain V residue 159 LEU Chi-restraints excluded: chain V residue 209 ILE Chi-restraints excluded: chain W residue 10 ASN Chi-restraints excluded: chain W residue 25 GLU Chi-restraints excluded: chain W residue 155 THR Chi-restraints excluded: chain X residue 64 VAL Chi-restraints excluded: chain X residue 73 ASN Chi-restraints excluded: chain X residue 111 SER Chi-restraints excluded: chain X residue 153 ASP Chi-restraints excluded: chain X residue 155 THR Chi-restraints excluded: chain X residue 229 CYS Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 57 THR Chi-restraints excluded: chain Y residue 64 VAL Chi-restraints excluded: chain Y residue 101 GLU Chi-restraints excluded: chain Y residue 155 THR Chi-restraints excluded: chain Y residue 159 LEU Chi-restraints excluded: chain Y residue 164 PHE Chi-restraints excluded: chain Y residue 181 THR Chi-restraints excluded: chain Y residue 229 CYS Chi-restraints excluded: chain Z residue 10 ASN Chi-restraints excluded: chain Z residue 64 VAL Chi-restraints excluded: chain Z residue 72 SER Chi-restraints excluded: chain Z residue 132 THR Chi-restraints excluded: chain Z residue 155 THR Chi-restraints excluded: chain Z residue 164 PHE Chi-restraints excluded: chain Z residue 191 SER Chi-restraints excluded: chain Z residue 209 ILE Chi-restraints excluded: chain Z residue 229 CYS Chi-restraints excluded: chain a residue 72 SER Chi-restraints excluded: chain a residue 117 LEU Chi-restraints excluded: chain a residue 155 THR Chi-restraints excluded: chain a residue 164 PHE Chi-restraints excluded: chain a residue 209 ILE Chi-restraints excluded: chain a residue 229 CYS Chi-restraints excluded: chain b residue 13 SER Chi-restraints excluded: chain b residue 28 SER Chi-restraints excluded: chain b residue 64 VAL Chi-restraints excluded: chain b residue 135 ASP Chi-restraints excluded: chain b residue 155 THR Chi-restraints excluded: chain b residue 159 LEU Chi-restraints excluded: chain b residue 164 PHE Chi-restraints excluded: chain b residue 191 SER Chi-restraints excluded: chain b residue 209 ILE Chi-restraints excluded: chain c residue 6 VAL Chi-restraints excluded: chain c residue 13 SER Chi-restraints excluded: chain c residue 57 THR Chi-restraints excluded: chain c residue 64 VAL Chi-restraints excluded: chain c residue 101 GLU Chi-restraints excluded: chain c residue 117 LEU Chi-restraints excluded: chain c residue 155 THR Chi-restraints excluded: chain c residue 164 PHE Chi-restraints excluded: chain d residue 22 CYS Chi-restraints excluded: chain d residue 57 THR Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 72 SER Chi-restraints excluded: chain d residue 82 VAL Chi-restraints excluded: chain d residue 130 LEU Chi-restraints excluded: chain d residue 132 THR Chi-restraints excluded: chain d residue 164 PHE Chi-restraints excluded: chain d residue 165 THR Chi-restraints excluded: chain d residue 191 SER Chi-restraints excluded: chain e residue 6 VAL Chi-restraints excluded: chain e residue 13 SER Chi-restraints excluded: chain e residue 57 THR Chi-restraints excluded: chain e residue 64 VAL Chi-restraints excluded: chain e residue 72 SER Chi-restraints excluded: chain e residue 77 ARG Chi-restraints excluded: chain e residue 135 ASP Chi-restraints excluded: chain e residue 155 THR Chi-restraints excluded: chain e residue 159 LEU Chi-restraints excluded: chain e residue 164 PHE Chi-restraints excluded: chain e residue 191 SER Chi-restraints excluded: chain f residue 6 VAL Chi-restraints excluded: chain f residue 13 SER Chi-restraints excluded: chain f residue 57 THR Chi-restraints excluded: chain f residue 64 VAL Chi-restraints excluded: chain f residue 101 GLU Chi-restraints excluded: chain f residue 155 THR Chi-restraints excluded: chain f residue 164 PHE Chi-restraints excluded: chain f residue 229 CYS Chi-restraints excluded: chain g residue 77 ARG Chi-restraints excluded: chain g residue 126 THR Chi-restraints excluded: chain g residue 155 THR Chi-restraints excluded: chain g residue 164 PHE Chi-restraints excluded: chain g residue 229 CYS Chi-restraints excluded: chain h residue 6 VAL Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 72 SER Chi-restraints excluded: chain h residue 130 LEU Chi-restraints excluded: chain h residue 155 THR Chi-restraints excluded: chain h residue 191 SER Chi-restraints excluded: chain h residue 229 CYS Chi-restraints excluded: chain i residue 64 VAL Chi-restraints excluded: chain i residue 80 VAL Chi-restraints excluded: chain i residue 130 LEU Chi-restraints excluded: chain i residue 155 THR Chi-restraints excluded: chain i residue 159 LEU Chi-restraints excluded: chain i residue 164 PHE Chi-restraints excluded: chain i residue 181 THR Chi-restraints excluded: chain j residue 13 SER Chi-restraints excluded: chain j residue 57 THR Chi-restraints excluded: chain j residue 101 GLU Chi-restraints excluded: chain j residue 106 GLU Chi-restraints excluded: chain j residue 136 ARG Chi-restraints excluded: chain j residue 155 THR Chi-restraints excluded: chain j residue 159 LEU Chi-restraints excluded: chain j residue 164 PHE Chi-restraints excluded: chain j residue 181 THR Chi-restraints excluded: chain j residue 209 ILE Chi-restraints excluded: chain j residue 229 CYS Chi-restraints excluded: chain k residue 13 SER Chi-restraints excluded: chain k residue 57 THR Chi-restraints excluded: chain k residue 72 SER Chi-restraints excluded: chain k residue 82 VAL Chi-restraints excluded: chain k residue 130 LEU Chi-restraints excluded: chain k residue 135 ASP Chi-restraints excluded: chain k residue 153 ASP Chi-restraints excluded: chain k residue 155 THR Chi-restraints excluded: chain k residue 164 PHE Chi-restraints excluded: chain k residue 229 CYS Chi-restraints excluded: chain l residue 6 VAL Chi-restraints excluded: chain l residue 72 SER Chi-restraints excluded: chain l residue 77 ARG Chi-restraints excluded: chain l residue 136 ARG Chi-restraints excluded: chain l residue 155 THR Chi-restraints excluded: chain l residue 164 PHE Chi-restraints excluded: chain m residue 13 SER Chi-restraints excluded: chain m residue 28 SER Chi-restraints excluded: chain m residue 39 VAL Chi-restraints excluded: chain m residue 57 THR Chi-restraints excluded: chain m residue 64 VAL Chi-restraints excluded: chain m residue 155 THR Chi-restraints excluded: chain m residue 164 PHE Chi-restraints excluded: chain m residue 191 SER Chi-restraints excluded: chain m residue 229 CYS Chi-restraints excluded: chain n residue 64 VAL Chi-restraints excluded: chain n residue 126 THR Chi-restraints excluded: chain n residue 132 THR Chi-restraints excluded: chain n residue 164 PHE Chi-restraints excluded: chain n residue 191 SER Chi-restraints excluded: chain n residue 209 ILE Chi-restraints excluded: chain n residue 212 ASP Chi-restraints excluded: chain n residue 229 CYS Chi-restraints excluded: chain o residue 23 CYS Chi-restraints excluded: chain o residue 64 VAL Chi-restraints excluded: chain o residue 164 PHE Chi-restraints excluded: chain o residue 209 ILE Chi-restraints excluded: chain o residue 221 CYS Chi-restraints excluded: chain p residue 10 ASN Chi-restraints excluded: chain p residue 25 GLU Chi-restraints excluded: chain p residue 132 THR Chi-restraints excluded: chain p residue 155 THR Chi-restraints excluded: chain p residue 209 ILE Chi-restraints excluded: chain p residue 229 CYS Chi-restraints excluded: chain q residue 64 VAL Chi-restraints excluded: chain q residue 152 VAL Chi-restraints excluded: chain q residue 164 PHE Chi-restraints excluded: chain q residue 191 SER Chi-restraints excluded: chain q residue 209 ILE Chi-restraints excluded: chain q residue 221 CYS Chi-restraints excluded: chain q residue 229 CYS Chi-restraints excluded: chain r residue 25 GLU Chi-restraints excluded: chain r residue 60 GLU Chi-restraints excluded: chain r residue 152 VAL Chi-restraints excluded: chain r residue 155 THR Chi-restraints excluded: chain r residue 164 PHE Chi-restraints excluded: chain r residue 229 CYS Chi-restraints excluded: chain s residue 64 VAL Chi-restraints excluded: chain s residue 126 THR Chi-restraints excluded: chain s residue 159 LEU Chi-restraints excluded: chain s residue 164 PHE Chi-restraints excluded: chain t residue 57 THR Chi-restraints excluded: chain t residue 60 GLU Chi-restraints excluded: chain t residue 64 VAL Chi-restraints excluded: chain t residue 126 THR Chi-restraints excluded: chain t residue 229 CYS Chi-restraints excluded: chain u residue 23 CYS Chi-restraints excluded: chain u residue 25 GLU Chi-restraints excluded: chain u residue 77 ARG Chi-restraints excluded: chain u residue 159 LEU Chi-restraints excluded: chain u residue 209 ILE Chi-restraints excluded: chain u residue 229 CYS Chi-restraints excluded: chain v residue 25 GLU Chi-restraints excluded: chain v residue 64 VAL Chi-restraints excluded: chain v residue 164 PHE Chi-restraints excluded: chain v residue 202 LEU Chi-restraints excluded: chain v residue 221 CYS Chi-restraints excluded: chain v residue 229 CYS Chi-restraints excluded: chain w residue 25 GLU Chi-restraints excluded: chain w residue 64 VAL Chi-restraints excluded: chain w residue 164 PHE Chi-restraints excluded: chain w residue 229 CYS Chi-restraints excluded: chain x residue 25 GLU Chi-restraints excluded: chain x residue 64 VAL Chi-restraints excluded: chain x residue 164 PHE Chi-restraints excluded: chain x residue 209 ILE Chi-restraints excluded: chain x residue 212 ASP Chi-restraints excluded: chain x residue 229 CYS Chi-restraints excluded: chain y residue 10 ASN Chi-restraints excluded: chain y residue 25 GLU Chi-restraints excluded: chain y residue 155 THR Chi-restraints excluded: chain y residue 164 PHE Chi-restraints excluded: chain y residue 221 CYS Chi-restraints excluded: chain y residue 225 SER Chi-restraints excluded: chain y residue 229 CYS Chi-restraints excluded: chain z residue 25 GLU Chi-restraints excluded: chain z residue 64 VAL Chi-restraints excluded: chain z residue 90 ASP Chi-restraints excluded: chain z residue 229 CYS Chi-restraints excluded: chain 1 residue 64 VAL Chi-restraints excluded: chain 1 residue 152 VAL Chi-restraints excluded: chain 1 residue 159 LEU Chi-restraints excluded: chain 1 residue 164 PHE Chi-restraints excluded: chain 1 residue 209 ILE Chi-restraints excluded: chain 1 residue 229 CYS Chi-restraints excluded: chain 2 residue 132 THR Chi-restraints excluded: chain 2 residue 209 ILE Chi-restraints excluded: chain 2 residue 225 SER Chi-restraints excluded: chain 2 residue 229 CYS Chi-restraints excluded: chain 3 residue 6 VAL Chi-restraints excluded: chain 3 residue 21 SER Chi-restraints excluded: chain 3 residue 73 ASN Chi-restraints excluded: chain 3 residue 229 CYS Chi-restraints excluded: chain 4 residue 6 VAL Chi-restraints excluded: chain 4 residue 21 SER Chi-restraints excluded: chain 4 residue 83 VAL Chi-restraints excluded: chain 4 residue 101 GLU Chi-restraints excluded: chain 4 residue 117 LEU Chi-restraints excluded: chain 4 residue 165 THR Chi-restraints excluded: chain 4 residue 180 ARG Chi-restraints excluded: chain 4 residue 229 CYS Chi-restraints excluded: chain 5 residue 6 VAL Chi-restraints excluded: chain 5 residue 23 CYS Chi-restraints excluded: chain 5 residue 56 LYS Chi-restraints excluded: chain 5 residue 62 ASP Chi-restraints excluded: chain 5 residue 101 GLU Chi-restraints excluded: chain 5 residue 126 THR Chi-restraints excluded: chain 5 residue 165 THR Chi-restraints excluded: chain 5 residue 229 CYS Chi-restraints excluded: chain 6 residue 13 SER Chi-restraints excluded: chain 6 residue 21 SER Chi-restraints excluded: chain 6 residue 126 THR Chi-restraints excluded: chain 6 residue 159 LEU Chi-restraints excluded: chain 6 residue 165 THR Chi-restraints excluded: chain 6 residue 229 CYS Chi-restraints excluded: chain 7 residue 6 VAL Chi-restraints excluded: chain 7 residue 9 ARG Chi-restraints excluded: chain 7 residue 21 SER Chi-restraints excluded: chain 7 residue 105 SER Chi-restraints excluded: chain 7 residue 116 GLU Chi-restraints excluded: chain 7 residue 126 THR Chi-restraints excluded: chain 7 residue 165 THR Chi-restraints excluded: chain 7 residue 175 ARG Chi-restraints excluded: chain 7 residue 229 CYS Chi-restraints excluded: chain 8 residue 13 SER Chi-restraints excluded: chain 8 residue 23 CYS Chi-restraints excluded: chain 8 residue 88 LEU Chi-restraints excluded: chain 8 residue 105 SER Chi-restraints excluded: chain 8 residue 124 THR Chi-restraints excluded: chain 8 residue 155 THR Chi-restraints excluded: chain 8 residue 165 THR Chi-restraints excluded: chain 8 residue 229 CYS Chi-restraints excluded: chain 9 residue 21 SER Chi-restraints excluded: chain 9 residue 105 SER Chi-restraints excluded: chain 9 residue 117 LEU Chi-restraints excluded: chain 9 residue 165 THR Chi-restraints excluded: chain 9 residue 221 CYS Chi-restraints excluded: chain 9 residue 229 CYS Chi-restraints excluded: chain 0 residue 6 VAL Chi-restraints excluded: chain 0 residue 82 VAL Chi-restraints excluded: chain 0 residue 126 THR Chi-restraints excluded: chain 0 residue 165 THR Chi-restraints excluded: chain 0 residue 229 CYS Chi-restraints excluded: chain 0A residue 6 VAL Chi-restraints excluded: chain 0A residue 13 SER Chi-restraints excluded: chain 0A residue 23 CYS Chi-restraints excluded: chain 0A residue 62 ASP Chi-restraints excluded: chain 0A residue 82 VAL Chi-restraints excluded: chain 0A residue 126 THR Chi-restraints excluded: chain 0A residue 165 THR Chi-restraints excluded: chain 0A residue 229 CYS Chi-restraints excluded: chain 0B residue 13 SER Chi-restraints excluded: chain 0B residue 21 SER Chi-restraints excluded: chain 0B residue 126 THR Chi-restraints excluded: chain 0B residue 165 THR Chi-restraints excluded: chain 0B residue 202 LEU Chi-restraints excluded: chain 0B residue 229 CYS Chi-restraints excluded: chain 0C residue 6 VAL Chi-restraints excluded: chain 0C residue 124 THR Chi-restraints excluded: chain 0C residue 165 THR Chi-restraints excluded: chain 0C residue 201 ARG Chi-restraints excluded: chain 0D residue 21 SER Chi-restraints excluded: chain 0D residue 62 ASP Chi-restraints excluded: chain 0D residue 88 LEU Chi-restraints excluded: chain 0D residue 105 SER Chi-restraints excluded: chain 0D residue 126 THR Chi-restraints excluded: chain 0D residue 165 THR Chi-restraints excluded: chain 0D residue 221 CYS Chi-restraints excluded: chain 0E residue 82 VAL Chi-restraints excluded: chain 0E residue 101 GLU Chi-restraints excluded: chain 0E residue 126 THR Chi-restraints excluded: chain 0E residue 165 THR Chi-restraints excluded: chain 0E residue 166 THR Chi-restraints excluded: chain 0E residue 229 CYS Chi-restraints excluded: chain 0F residue 6 VAL Chi-restraints excluded: chain 0F residue 21 SER Chi-restraints excluded: chain 0F residue 105 SER Chi-restraints excluded: chain 0F residue 165 THR Chi-restraints excluded: chain 0G residue 21 SER Chi-restraints excluded: chain 0G residue 62 ASP Chi-restraints excluded: chain 0G residue 82 VAL Chi-restraints excluded: chain 0G residue 101 GLU Chi-restraints excluded: chain 0G residue 105 SER Chi-restraints excluded: chain 0G residue 165 THR Chi-restraints excluded: chain 0G residue 229 CYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 429 optimal weight: 10.0000 chunk 1149 optimal weight: 5.9990 chunk 252 optimal weight: 0.0870 chunk 749 optimal weight: 3.9990 chunk 314 optimal weight: 10.0000 chunk 1277 optimal weight: 8.9990 chunk 1060 optimal weight: 8.9990 chunk 591 optimal weight: 5.9990 chunk 106 optimal weight: 0.0040 chunk 422 optimal weight: 0.8980 chunk 670 optimal weight: 3.9990 overall best weight: 1.7974 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: M 10 ASN N 55 ASN N 142 ASN R 142 ASN S 108 ASN W 120 ASN X 120 ASN Y 142 ASN c 142 ASN d 142 ASN e 55 ASN e 142 ASN h 142 ASN l 142 ASN m 55 ASN ** p 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 144 ASN s 55 ASN t 10 ASN v 10 ASN v 55 ASN ** x 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 144 ASN ** y 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 55 ASN 6 55 ASN 7 55 ASN 0 55 ASN 0A 55 ASN 0B 142 ASN Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8327 moved from start: 0.3736 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.087 103380 Z= 0.267 Angle : 0.631 11.917 141300 Z= 0.322 Chirality : 0.049 0.196 15780 Planarity : 0.006 0.080 18780 Dihedral : 5.085 46.127 14433 Min Nonbonded Distance : 2.137 Molprobity Statistics. All-atom Clashscore : 6.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.02 % Favored : 92.98 % Rotamer: Outliers : 6.73 % Allowed : 28.24 % Favored : 65.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.69 (0.08), residues: 13140 helix: None (None), residues: 0 sheet: 0.65 (0.07), residues: 5820 loop : -1.46 (0.08), residues: 7320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP j 138 HIS 0.003 0.001 HIS M 182 PHE 0.016 0.001 PHE j 186 TYR 0.023 0.001 TYR 4 222 ARG 0.011 0.000 ARG c 175 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2255 residues out of total 11160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 751 poor density : 1504 time to evaluate : 8.882 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: J 60 GLU cc_start: 0.7785 (OUTLIER) cc_final: 0.7104 (tt0) REVERT: K 1 MET cc_start: 0.8420 (ttp) cc_final: 0.7841 (ttt) REVERT: K 56 LYS cc_start: 0.8745 (ttmm) cc_final: 0.8402 (ttpt) REVERT: K 60 GLU cc_start: 0.7782 (OUTLIER) cc_final: 0.7155 (tt0) REVERT: K 62 ASP cc_start: 0.7530 (m-30) cc_final: 0.7117 (m-30) REVERT: K 98 GLU cc_start: 0.6625 (pm20) cc_final: 0.5787 (tp30) REVERT: K 135 ASP cc_start: 0.8097 (OUTLIER) cc_final: 0.7880 (m-30) REVERT: L 60 GLU cc_start: 0.7728 (OUTLIER) cc_final: 0.7489 (tt0) REVERT: L 98 GLU cc_start: 0.6504 (pm20) cc_final: 0.6180 (tp30) REVERT: L 135 ASP cc_start: 0.7957 (OUTLIER) cc_final: 0.7676 (m-30) REVERT: M 1 MET cc_start: 0.7974 (OUTLIER) cc_final: 0.7614 (tpt) REVERT: M 70 LYS cc_start: 0.9201 (OUTLIER) cc_final: 0.8430 (mmmt) REVERT: M 98 GLU cc_start: 0.6296 (pm20) cc_final: 0.5878 (tp30) REVERT: M 153 ASP cc_start: 0.7075 (OUTLIER) cc_final: 0.5212 (t0) REVERT: N 1 MET cc_start: 0.8769 (ttm) cc_final: 0.7604 (ttt) REVERT: N 60 GLU cc_start: 0.7743 (OUTLIER) cc_final: 0.7457 (tt0) REVERT: N 98 GLU cc_start: 0.6193 (pm20) cc_final: 0.5852 (tp30) REVERT: O 1 MET cc_start: 0.8104 (OUTLIER) cc_final: 0.6683 (tmt) REVERT: O 98 GLU cc_start: 0.6378 (pm20) cc_final: 0.5874 (tp30) REVERT: O 101 GLU cc_start: 0.8050 (OUTLIER) cc_final: 0.7839 (pt0) REVERT: P 10 ASN cc_start: 0.8572 (OUTLIER) cc_final: 0.8255 (p0) REVERT: P 135 ASP cc_start: 0.7856 (OUTLIER) cc_final: 0.7579 (m-30) REVERT: Q 1 MET cc_start: 0.8511 (ttm) cc_final: 0.8176 (ttp) REVERT: Q 10 ASN cc_start: 0.8434 (OUTLIER) cc_final: 0.8115 (p0) REVERT: Q 60 GLU cc_start: 0.7659 (OUTLIER) cc_final: 0.7202 (tm-30) REVERT: Q 98 GLU cc_start: 0.6422 (pm20) cc_final: 0.5538 (tp30) REVERT: Q 202 LEU cc_start: 0.9272 (OUTLIER) cc_final: 0.9053 (tp) REVERT: R 10 ASN cc_start: 0.8552 (OUTLIER) cc_final: 0.8273 (p0) REVERT: R 98 GLU cc_start: 0.6718 (pm20) cc_final: 0.5859 (tp30) REVERT: R 135 ASP cc_start: 0.7999 (OUTLIER) cc_final: 0.7773 (m-30) REVERT: S 25 GLU cc_start: 0.7804 (OUTLIER) cc_final: 0.7580 (mt-10) REVERT: S 184 LEU cc_start: 0.9037 (OUTLIER) cc_final: 0.8591 (tp) REVERT: S 222 TYR cc_start: 0.9264 (m-80) cc_final: 0.8973 (m-80) REVERT: T 153 ASP cc_start: 0.7392 (OUTLIER) cc_final: 0.5787 (t0) REVERT: U 10 ASN cc_start: 0.8587 (OUTLIER) cc_final: 0.8279 (p0) REVERT: U 33 GLU cc_start: 0.7953 (OUTLIER) cc_final: 0.7695 (tt0) REVERT: U 60 GLU cc_start: 0.7825 (OUTLIER) cc_final: 0.7479 (tt0) REVERT: U 98 GLU cc_start: 0.6616 (pm20) cc_final: 0.5991 (tp30) REVERT: U 135 ASP cc_start: 0.8141 (OUTLIER) cc_final: 0.7833 (m-30) REVERT: V 135 ASP cc_start: 0.7923 (OUTLIER) cc_final: 0.7590 (m-30) REVERT: W 1 MET cc_start: 0.8737 (ttt) cc_final: 0.8486 (ttt) REVERT: W 33 GLU cc_start: 0.8149 (mt-10) cc_final: 0.7806 (tt0) REVERT: W 98 GLU cc_start: 0.6677 (pm20) cc_final: 0.5814 (tp30) REVERT: X 53 LEU cc_start: 0.9320 (OUTLIER) cc_final: 0.8993 (mt) REVERT: X 60 GLU cc_start: 0.7827 (OUTLIER) cc_final: 0.7150 (tt0) REVERT: X 62 ASP cc_start: 0.7619 (m-30) cc_final: 0.7401 (m-30) REVERT: X 98 GLU cc_start: 0.6404 (pm20) cc_final: 0.5996 (tp30) REVERT: X 148 TYR cc_start: 0.8608 (t80) cc_final: 0.8294 (t80) REVERT: Y 25 GLU cc_start: 0.7556 (mt-10) cc_final: 0.7355 (mt-10) REVERT: Y 77 ARG cc_start: 0.7146 (ttm-80) cc_final: 0.6835 (ttm-80) REVERT: Y 101 GLU cc_start: 0.7453 (OUTLIER) cc_final: 0.7017 (mp0) REVERT: Y 212 ASP cc_start: 0.7970 (m-30) cc_final: 0.7631 (t0) REVERT: Z 153 ASP cc_start: 0.6705 (m-30) cc_final: 0.6363 (m-30) REVERT: Z 175 ARG cc_start: 0.8420 (ptp90) cc_final: 0.7434 (ptt90) REVERT: Z 185 LYS cc_start: 0.8578 (mttt) cc_final: 0.8045 (mtpt) REVERT: a 62 ASP cc_start: 0.7362 (m-30) cc_final: 0.7130 (m-30) REVERT: a 79 LYS cc_start: 0.7591 (OUTLIER) cc_final: 0.7331 (tptt) REVERT: a 135 ASP cc_start: 0.8411 (t70) cc_final: 0.8157 (t0) REVERT: a 185 LYS cc_start: 0.8576 (mttt) cc_final: 0.8086 (mtpt) REVERT: b 112 ASN cc_start: 0.8306 (m-40) cc_final: 0.8020 (m-40) REVERT: b 176 SER cc_start: 0.8684 (p) cc_final: 0.8320 (m) REVERT: b 212 ASP cc_start: 0.8334 (m-30) cc_final: 0.7853 (t0) REVERT: c 77 ARG cc_start: 0.7285 (OUTLIER) cc_final: 0.6829 (mtp85) REVERT: c 101 GLU cc_start: 0.7613 (OUTLIER) cc_final: 0.7078 (mp0) REVERT: c 185 LYS cc_start: 0.8576 (mttt) cc_final: 0.8054 (mtpt) REVERT: d 57 THR cc_start: 0.9286 (OUTLIER) cc_final: 0.8994 (m) REVERT: d 62 ASP cc_start: 0.7482 (m-30) cc_final: 0.7122 (m-30) REVERT: d 77 ARG cc_start: 0.7577 (OUTLIER) cc_final: 0.6340 (mtp85) REVERT: d 101 GLU cc_start: 0.7460 (mt-10) cc_final: 0.6746 (mp0) REVERT: d 185 LYS cc_start: 0.8612 (mttt) cc_final: 0.8279 (mtpt) REVERT: d 212 ASP cc_start: 0.8208 (m-30) cc_final: 0.7889 (t0) REVERT: e 77 ARG cc_start: 0.7493 (OUTLIER) cc_final: 0.6572 (mtp85) REVERT: e 159 LEU cc_start: 0.7326 (OUTLIER) cc_final: 0.6838 (mm) REVERT: f 62 ASP cc_start: 0.7450 (m-30) cc_final: 0.7171 (m-30) REVERT: f 101 GLU cc_start: 0.7417 (OUTLIER) cc_final: 0.6867 (mp0) REVERT: g 77 ARG cc_start: 0.7154 (OUTLIER) cc_final: 0.6597 (mtp85) REVERT: g 153 ASP cc_start: 0.7030 (m-30) cc_final: 0.6663 (m-30) REVERT: g 185 LYS cc_start: 0.8560 (mttt) cc_final: 0.8089 (mtpt) REVERT: h 62 ASP cc_start: 0.7509 (m-30) cc_final: 0.7258 (m-30) REVERT: i 77 ARG cc_start: 0.7097 (ttm-80) cc_final: 0.6841 (ttm-80) REVERT: i 176 SER cc_start: 0.8607 (p) cc_final: 0.8293 (m) REVERT: i 185 LYS cc_start: 0.8513 (mttt) cc_final: 0.7929 (mtpt) REVERT: j 1 MET cc_start: 0.8455 (ttm) cc_final: 0.8112 (ttt) REVERT: j 2 TYR cc_start: 0.8932 (m-80) cc_final: 0.8610 (m-80) REVERT: j 38 MET cc_start: 0.8562 (mtp) cc_final: 0.8164 (mtp) REVERT: j 62 ASP cc_start: 0.7704 (m-30) cc_final: 0.7326 (m-30) REVERT: j 101 GLU cc_start: 0.7351 (OUTLIER) cc_final: 0.6797 (mp0) REVERT: j 142 ASN cc_start: 0.8346 (t0) cc_final: 0.7934 (t0) REVERT: k 77 ARG cc_start: 0.6792 (ttm-80) cc_final: 0.6457 (ttm-80) REVERT: k 101 GLU cc_start: 0.7672 (mt-10) cc_final: 0.7160 (mp0) REVERT: k 135 ASP cc_start: 0.8098 (OUTLIER) cc_final: 0.7732 (t70) REVERT: k 153 ASP cc_start: 0.6794 (m-30) cc_final: 0.6203 (m-30) REVERT: k 159 LEU cc_start: 0.6935 (OUTLIER) cc_final: 0.6655 (mm) REVERT: k 185 LYS cc_start: 0.8696 (mttt) cc_final: 0.8217 (mtpt) REVERT: k 212 ASP cc_start: 0.8267 (m-30) cc_final: 0.7877 (t0) REVERT: l 62 ASP cc_start: 0.7427 (m-30) cc_final: 0.7020 (m-30) REVERT: l 77 ARG cc_start: 0.7201 (OUTLIER) cc_final: 0.6389 (mtp85) REVERT: l 106 GLU cc_start: 0.7593 (OUTLIER) cc_final: 0.6976 (mp0) REVERT: l 165 THR cc_start: 0.8322 (OUTLIER) cc_final: 0.8018 (p) REVERT: l 175 ARG cc_start: 0.8525 (ptp90) cc_final: 0.7531 (ptm-80) REVERT: l 185 LYS cc_start: 0.8556 (mttt) cc_final: 0.8097 (mtpt) REVERT: l 212 ASP cc_start: 0.7948 (m-30) cc_final: 0.7577 (t0) REVERT: m 56 LYS cc_start: 0.8989 (ttpt) cc_final: 0.8697 (ttmt) REVERT: m 142 ASN cc_start: 0.8339 (t0) cc_final: 0.8093 (t0) REVERT: m 153 ASP cc_start: 0.6976 (m-30) cc_final: 0.6554 (m-30) REVERT: m 159 LEU cc_start: 0.8046 (OUTLIER) cc_final: 0.7694 (mm) REVERT: n 1 MET cc_start: 0.8152 (OUTLIER) cc_final: 0.7846 (ttt) REVERT: n 103 GLU cc_start: 0.7769 (tt0) cc_final: 0.7502 (tt0) REVERT: n 209 ILE cc_start: 0.8060 (OUTLIER) cc_final: 0.7605 (tp) REVERT: n 212 ASP cc_start: 0.8523 (m-30) cc_final: 0.8208 (m-30) REVERT: o 1 MET cc_start: 0.8444 (ttm) cc_final: 0.8151 (ttp) REVERT: o 60 GLU cc_start: 0.8113 (OUTLIER) cc_final: 0.7628 (tt0) REVERT: o 79 LYS cc_start: 0.7099 (mmmt) cc_final: 0.6680 (mmmt) REVERT: p 144 ASN cc_start: 0.8557 (m-40) cc_final: 0.8163 (m110) REVERT: p 180 ARG cc_start: 0.8110 (ttp-110) cc_final: 0.7831 (mtp-110) REVERT: p 209 ILE cc_start: 0.7976 (OUTLIER) cc_final: 0.7542 (tp) REVERT: q 1 MET cc_start: 0.8373 (ttm) cc_final: 0.7958 (ttm) REVERT: q 144 ASN cc_start: 0.8562 (m-40) cc_final: 0.8164 (m-40) REVERT: q 209 ILE cc_start: 0.7911 (OUTLIER) cc_final: 0.7452 (tp) REVERT: r 223 ASP cc_start: 0.8353 (m-30) cc_final: 0.8105 (m-30) REVERT: s 1 MET cc_start: 0.8374 (ttm) cc_final: 0.7782 (ttt) REVERT: s 9 ARG cc_start: 0.8749 (OUTLIER) cc_final: 0.7192 (mmp80) REVERT: s 144 ASN cc_start: 0.8601 (m-40) cc_final: 0.8337 (m110) REVERT: t 60 GLU cc_start: 0.8248 (OUTLIER) cc_final: 0.7992 (tp30) REVERT: t 103 GLU cc_start: 0.7657 (tt0) cc_final: 0.7357 (tt0) REVERT: u 25 GLU cc_start: 0.7417 (OUTLIER) cc_final: 0.7180 (mt-10) REVERT: v 136 ARG cc_start: 0.8862 (OUTLIER) cc_final: 0.8477 (mtp85) REVERT: v 202 LEU cc_start: 0.9138 (OUTLIER) cc_final: 0.8870 (tp) REVERT: w 79 LYS cc_start: 0.7310 (mmmt) cc_final: 0.6915 (mmmt) REVERT: x 209 ILE cc_start: 0.7968 (OUTLIER) cc_final: 0.7720 (tp) REVERT: z 144 ASN cc_start: 0.8728 (m-40) cc_final: 0.8457 (m110) REVERT: z 180 ARG cc_start: 0.8075 (ttp-110) cc_final: 0.7762 (mtp-110) REVERT: z 223 ASP cc_start: 0.8556 (m-30) cc_final: 0.8331 (m-30) REVERT: 1 79 LYS cc_start: 0.7296 (mmmt) cc_final: 0.7089 (mmmt) REVERT: 1 159 LEU cc_start: 0.7078 (OUTLIER) cc_final: 0.6851 (mm) REVERT: 1 175 ARG cc_start: 0.8244 (OUTLIER) cc_final: 0.7817 (ptp-170) REVERT: 2 209 ILE cc_start: 0.7980 (OUTLIER) cc_final: 0.7717 (tp) REVERT: 3 120 ASN cc_start: 0.8201 (t0) cc_final: 0.7802 (t0) REVERT: 4 10 ASN cc_start: 0.8386 (OUTLIER) cc_final: 0.8160 (m-40) REVERT: 4 101 GLU cc_start: 0.7550 (mt-10) cc_final: 0.6702 (mp0) REVERT: 4 117 LEU cc_start: 0.8215 (OUTLIER) cc_final: 0.7956 (tp) REVERT: 4 120 ASN cc_start: 0.8280 (t0) cc_final: 0.7791 (t0) REVERT: 4 142 ASN cc_start: 0.8455 (t0) cc_final: 0.7988 (t0) REVERT: 5 62 ASP cc_start: 0.7946 (OUTLIER) cc_final: 0.7702 (m-30) REVERT: 6 101 GLU cc_start: 0.7617 (OUTLIER) cc_final: 0.6619 (mp0) REVERT: 6 142 ASN cc_start: 0.8376 (t0) cc_final: 0.8017 (t0) REVERT: 6 201 ARG cc_start: 0.8652 (ttm170) cc_final: 0.8349 (ttm110) REVERT: 7 1 MET cc_start: 0.7942 (ttm) cc_final: 0.7292 (ttm) REVERT: 7 7 ASP cc_start: 0.8186 (p0) cc_final: 0.7902 (p0) REVERT: 7 9 ARG cc_start: 0.8058 (OUTLIER) cc_final: 0.7424 (mmt-90) REVERT: 7 77 ARG cc_start: 0.8444 (ttp-110) cc_final: 0.8058 (ttm110) REVERT: 7 165 THR cc_start: 0.8017 (OUTLIER) cc_final: 0.7802 (t) REVERT: 7 175 ARG cc_start: 0.8686 (OUTLIER) cc_final: 0.7360 (ptm160) REVERT: 8 1 MET cc_start: 0.7978 (ttm) cc_final: 0.7760 (ttt) REVERT: 8 77 ARG cc_start: 0.8895 (ttm110) cc_final: 0.8303 (ttm110) REVERT: 8 83 VAL cc_start: 0.9012 (OUTLIER) cc_final: 0.8790 (t) REVERT: 8 88 LEU cc_start: 0.8672 (OUTLIER) cc_final: 0.8424 (tt) REVERT: 8 108 ASN cc_start: 0.8957 (m-40) cc_final: 0.8731 (m-40) REVERT: 8 112 ASN cc_start: 0.8768 (m110) cc_final: 0.8548 (m-40) REVERT: 8 120 ASN cc_start: 0.8267 (t0) cc_final: 0.7864 (t0) REVERT: 9 180 ARG cc_start: 0.8004 (OUTLIER) cc_final: 0.7770 (mtp-110) REVERT: 0 120 ASN cc_start: 0.8093 (t0) cc_final: 0.7850 (t0) REVERT: 0A 1 MET cc_start: 0.7301 (OUTLIER) cc_final: 0.6753 (ttt) REVERT: 0A 120 ASN cc_start: 0.8259 (t0) cc_final: 0.7906 (t0) REVERT: 0A 165 THR cc_start: 0.7853 (OUTLIER) cc_final: 0.7590 (t) REVERT: 0B 9 ARG cc_start: 0.7912 (OUTLIER) cc_final: 0.7442 (mmt-90) REVERT: 0B 79 LYS cc_start: 0.7506 (mmtm) cc_final: 0.7254 (tptm) REVERT: 0C 101 GLU cc_start: 0.7444 (mt-10) cc_final: 0.6734 (mp0) REVERT: 0C 201 ARG cc_start: 0.8634 (OUTLIER) cc_final: 0.7755 (ttp80) REVERT: 0D 62 ASP cc_start: 0.7989 (OUTLIER) cc_final: 0.7611 (m-30) REVERT: 0D 83 VAL cc_start: 0.8932 (OUTLIER) cc_final: 0.8679 (t) REVERT: 0D 88 LEU cc_start: 0.8551 (OUTLIER) cc_final: 0.8265 (tp) REVERT: 0D 120 ASN cc_start: 0.8321 (t0) cc_final: 0.7894 (t0) REVERT: 0D 165 THR cc_start: 0.7856 (OUTLIER) cc_final: 0.7575 (t) REVERT: 0D 201 ARG cc_start: 0.8728 (ttm170) cc_final: 0.8334 (tpp80) REVERT: 0E 1 MET cc_start: 0.6945 (ttt) cc_final: 0.6734 (ttt) REVERT: 0E 120 ASN cc_start: 0.8217 (t0) cc_final: 0.7854 (t0) REVERT: 0F 1 MET cc_start: 0.7789 (ttm) cc_final: 0.7340 (ttt) REVERT: 0F 165 THR cc_start: 0.7677 (OUTLIER) cc_final: 0.7380 (t) REVERT: 0F 222 TYR cc_start: 0.8942 (m-80) cc_final: 0.8481 (m-80) REVERT: 0G 62 ASP cc_start: 0.7954 (OUTLIER) cc_final: 0.7748 (m-30) REVERT: 0G 101 GLU cc_start: 0.7410 (mt-10) cc_final: 0.6759 (mp0) REVERT: 0G 112 ASN cc_start: 0.8708 (m110) cc_final: 0.8442 (m-40) REVERT: 0G 120 ASN cc_start: 0.8081 (t0) cc_final: 0.7842 (t0) REVERT: 0G 165 THR cc_start: 0.7871 (OUTLIER) cc_final: 0.7622 (t) outliers start: 751 outliers final: 417 residues processed: 2095 average time/residue: 1.5664 time to fit residues: 4663.0382 Evaluate side-chains 1876 residues out of total 11160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 497 poor density : 1379 time to evaluate : 8.654 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain J residue 25 GLU Chi-restraints excluded: chain J residue 60 GLU Chi-restraints excluded: chain J residue 80 VAL Chi-restraints excluded: chain J residue 111 SER Chi-restraints excluded: chain J residue 126 THR Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain J residue 229 CYS Chi-restraints excluded: chain K residue 25 GLU Chi-restraints excluded: chain K residue 53 LEU Chi-restraints excluded: chain K residue 60 GLU Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 73 ASN Chi-restraints excluded: chain K residue 101 GLU Chi-restraints excluded: chain K residue 124 THR Chi-restraints excluded: chain K residue 135 ASP Chi-restraints excluded: chain K residue 155 THR Chi-restraints excluded: chain L residue 25 GLU Chi-restraints excluded: chain L residue 33 GLU Chi-restraints excluded: chain L residue 60 GLU Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 101 GLU Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain L residue 135 ASP Chi-restraints excluded: chain M residue 1 MET Chi-restraints excluded: chain M residue 10 ASN Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 70 LYS Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain M residue 111 SER Chi-restraints excluded: chain M residue 153 ASP Chi-restraints excluded: chain M residue 155 THR Chi-restraints excluded: chain M residue 229 CYS Chi-restraints excluded: chain N residue 10 ASN Chi-restraints excluded: chain N residue 25 GLU Chi-restraints excluded: chain N residue 60 GLU Chi-restraints excluded: chain N residue 80 VAL Chi-restraints excluded: chain N residue 82 VAL Chi-restraints excluded: chain N residue 101 GLU Chi-restraints excluded: chain N residue 105 SER Chi-restraints excluded: chain N residue 124 THR Chi-restraints excluded: chain N residue 126 THR Chi-restraints excluded: chain N residue 155 THR Chi-restraints excluded: chain O residue 1 MET Chi-restraints excluded: chain O residue 25 GLU Chi-restraints excluded: chain O residue 101 GLU Chi-restraints excluded: chain O residue 152 VAL Chi-restraints excluded: chain O residue 155 THR Chi-restraints excluded: chain O residue 229 CYS Chi-restraints excluded: chain P residue 10 ASN Chi-restraints excluded: chain P residue 25 GLU Chi-restraints excluded: chain P residue 64 VAL Chi-restraints excluded: chain P residue 80 VAL Chi-restraints excluded: chain P residue 82 VAL Chi-restraints excluded: chain P residue 101 GLU Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 135 ASP Chi-restraints excluded: chain P residue 155 THR Chi-restraints excluded: chain P residue 209 ILE Chi-restraints excluded: chain Q residue 10 ASN Chi-restraints excluded: chain Q residue 25 GLU Chi-restraints excluded: chain Q residue 60 GLU Chi-restraints excluded: chain Q residue 64 VAL Chi-restraints excluded: chain Q residue 73 ASN Chi-restraints excluded: chain Q residue 124 THR Chi-restraints excluded: chain Q residue 126 THR Chi-restraints excluded: chain Q residue 135 ASP Chi-restraints excluded: chain Q residue 202 LEU Chi-restraints excluded: chain Q residue 229 CYS Chi-restraints excluded: chain R residue 10 ASN Chi-restraints excluded: chain R residue 25 GLU Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 80 VAL Chi-restraints excluded: chain R residue 82 VAL Chi-restraints excluded: chain R residue 101 GLU Chi-restraints excluded: chain R residue 105 SER Chi-restraints excluded: chain R residue 111 SER Chi-restraints excluded: chain R residue 135 ASP Chi-restraints excluded: chain R residue 155 THR Chi-restraints excluded: chain S residue 23 CYS Chi-restraints excluded: chain S residue 25 GLU Chi-restraints excluded: chain S residue 94 ASN Chi-restraints excluded: chain S residue 101 GLU Chi-restraints excluded: chain S residue 124 THR Chi-restraints excluded: chain S residue 135 ASP Chi-restraints excluded: chain S residue 155 THR Chi-restraints excluded: chain S residue 184 LEU Chi-restraints excluded: chain S residue 229 CYS Chi-restraints excluded: chain T residue 25 GLU Chi-restraints excluded: chain T residue 64 VAL Chi-restraints excluded: chain T residue 82 VAL Chi-restraints excluded: chain T residue 153 ASP Chi-restraints excluded: chain T residue 155 THR Chi-restraints excluded: chain T residue 191 SER Chi-restraints excluded: chain T residue 229 CYS Chi-restraints excluded: chain U residue 10 ASN Chi-restraints excluded: chain U residue 25 GLU Chi-restraints excluded: chain U residue 33 GLU Chi-restraints excluded: chain U residue 60 GLU Chi-restraints excluded: chain U residue 64 VAL Chi-restraints excluded: chain U residue 82 VAL Chi-restraints excluded: chain U residue 89 SER Chi-restraints excluded: chain U residue 101 GLU Chi-restraints excluded: chain U residue 135 ASP Chi-restraints excluded: chain U residue 155 THR Chi-restraints excluded: chain U residue 229 CYS Chi-restraints excluded: chain V residue 25 GLU Chi-restraints excluded: chain V residue 64 VAL Chi-restraints excluded: chain V residue 89 SER Chi-restraints excluded: chain V residue 135 ASP Chi-restraints excluded: chain V residue 155 THR Chi-restraints excluded: chain V residue 209 ILE Chi-restraints excluded: chain W residue 10 ASN Chi-restraints excluded: chain W residue 25 GLU Chi-restraints excluded: chain W residue 101 GLU Chi-restraints excluded: chain W residue 124 THR Chi-restraints excluded: chain W residue 132 THR Chi-restraints excluded: chain W residue 153 ASP Chi-restraints excluded: chain W residue 155 THR Chi-restraints excluded: chain W residue 229 CYS Chi-restraints excluded: chain X residue 53 LEU Chi-restraints excluded: chain X residue 60 GLU Chi-restraints excluded: chain X residue 64 VAL Chi-restraints excluded: chain X residue 105 SER Chi-restraints excluded: chain X residue 111 SER Chi-restraints excluded: chain X residue 155 THR Chi-restraints excluded: chain X residue 229 CYS Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 57 THR Chi-restraints excluded: chain Y residue 64 VAL Chi-restraints excluded: chain Y residue 72 SER Chi-restraints excluded: chain Y residue 82 VAL Chi-restraints excluded: chain Y residue 101 GLU Chi-restraints excluded: chain Y residue 126 THR Chi-restraints excluded: chain Y residue 155 THR Chi-restraints excluded: chain Y residue 164 PHE Chi-restraints excluded: chain Y residue 181 THR Chi-restraints excluded: chain Y residue 229 CYS Chi-restraints excluded: chain Z residue 10 ASN Chi-restraints excluded: chain Z residue 64 VAL Chi-restraints excluded: chain Z residue 72 SER Chi-restraints excluded: chain Z residue 82 VAL Chi-restraints excluded: chain Z residue 117 LEU Chi-restraints excluded: chain Z residue 126 THR Chi-restraints excluded: chain Z residue 132 THR Chi-restraints excluded: chain Z residue 155 THR Chi-restraints excluded: chain Z residue 164 PHE Chi-restraints excluded: chain Z residue 191 SER Chi-restraints excluded: chain Z residue 209 ILE Chi-restraints excluded: chain Z residue 229 CYS Chi-restraints excluded: chain a residue 72 SER Chi-restraints excluded: chain a residue 79 LYS Chi-restraints excluded: chain a residue 117 LEU Chi-restraints excluded: chain a residue 155 THR Chi-restraints excluded: chain a residue 164 PHE Chi-restraints excluded: chain a residue 181 THR Chi-restraints excluded: chain a residue 229 CYS Chi-restraints excluded: chain b residue 13 SER Chi-restraints excluded: chain b residue 28 SER Chi-restraints excluded: chain b residue 57 THR Chi-restraints excluded: chain b residue 64 VAL Chi-restraints excluded: chain b residue 72 SER Chi-restraints excluded: chain b residue 135 ASP Chi-restraints excluded: chain b residue 159 LEU Chi-restraints excluded: chain b residue 164 PHE Chi-restraints excluded: chain b residue 181 THR Chi-restraints excluded: chain b residue 191 SER Chi-restraints excluded: chain c residue 6 VAL Chi-restraints excluded: chain c residue 13 SER Chi-restraints excluded: chain c residue 57 THR Chi-restraints excluded: chain c residue 64 VAL Chi-restraints excluded: chain c residue 72 SER Chi-restraints excluded: chain c residue 77 ARG Chi-restraints excluded: chain c residue 101 GLU Chi-restraints excluded: chain c residue 117 LEU Chi-restraints excluded: chain c residue 126 THR Chi-restraints excluded: chain c residue 130 LEU Chi-restraints excluded: chain c residue 155 THR Chi-restraints excluded: chain c residue 164 PHE Chi-restraints excluded: chain c residue 181 THR Chi-restraints excluded: chain c residue 209 ILE Chi-restraints excluded: chain d residue 22 CYS Chi-restraints excluded: chain d residue 57 THR Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 72 SER Chi-restraints excluded: chain d residue 77 ARG Chi-restraints excluded: chain d residue 82 VAL Chi-restraints excluded: chain d residue 130 LEU Chi-restraints excluded: chain d residue 164 PHE Chi-restraints excluded: chain d residue 165 THR Chi-restraints excluded: chain d residue 191 SER Chi-restraints excluded: chain d residue 209 ILE Chi-restraints excluded: chain e residue 6 VAL Chi-restraints excluded: chain e residue 13 SER Chi-restraints excluded: chain e residue 33 GLU Chi-restraints excluded: chain e residue 57 THR Chi-restraints excluded: chain e residue 64 VAL Chi-restraints excluded: chain e residue 72 SER Chi-restraints excluded: chain e residue 77 ARG Chi-restraints excluded: chain e residue 135 ASP Chi-restraints excluded: chain e residue 155 THR Chi-restraints excluded: chain e residue 159 LEU Chi-restraints excluded: chain e residue 164 PHE Chi-restraints excluded: chain e residue 191 SER Chi-restraints excluded: chain f residue 6 VAL Chi-restraints excluded: chain f residue 13 SER Chi-restraints excluded: chain f residue 57 THR Chi-restraints excluded: chain f residue 64 VAL Chi-restraints excluded: chain f residue 72 SER Chi-restraints excluded: chain f residue 82 VAL Chi-restraints excluded: chain f residue 101 GLU Chi-restraints excluded: chain f residue 135 ASP Chi-restraints excluded: chain f residue 155 THR Chi-restraints excluded: chain f residue 164 PHE Chi-restraints excluded: chain f residue 181 THR Chi-restraints excluded: chain f residue 225 SER Chi-restraints excluded: chain f residue 229 CYS Chi-restraints excluded: chain g residue 72 SER Chi-restraints excluded: chain g residue 77 ARG Chi-restraints excluded: chain g residue 126 THR Chi-restraints excluded: chain g residue 155 THR Chi-restraints excluded: chain g residue 164 PHE Chi-restraints excluded: chain g residue 191 SER Chi-restraints excluded: chain g residue 229 CYS Chi-restraints excluded: chain h residue 6 VAL Chi-restraints excluded: chain h residue 26 SER Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 72 SER Chi-restraints excluded: chain h residue 135 ASP Chi-restraints excluded: chain h residue 142 ASN Chi-restraints excluded: chain h residue 155 THR Chi-restraints excluded: chain h residue 181 THR Chi-restraints excluded: chain h residue 191 SER Chi-restraints excluded: chain h residue 229 CYS Chi-restraints excluded: chain i residue 57 THR Chi-restraints excluded: chain i residue 64 VAL Chi-restraints excluded: chain i residue 72 SER Chi-restraints excluded: chain i residue 130 LEU Chi-restraints excluded: chain i residue 155 THR Chi-restraints excluded: chain i residue 159 LEU Chi-restraints excluded: chain i residue 164 PHE Chi-restraints excluded: chain i residue 165 THR Chi-restraints excluded: chain i residue 181 THR Chi-restraints excluded: chain i residue 191 SER Chi-restraints excluded: chain i residue 209 ILE Chi-restraints excluded: chain j residue 6 VAL Chi-restraints excluded: chain j residue 57 THR Chi-restraints excluded: chain j residue 64 VAL Chi-restraints excluded: chain j residue 72 SER Chi-restraints excluded: chain j residue 101 GLU Chi-restraints excluded: chain j residue 106 GLU Chi-restraints excluded: chain j residue 136 ARG Chi-restraints excluded: chain j residue 155 THR Chi-restraints excluded: chain j residue 164 PHE Chi-restraints excluded: chain j residue 181 THR Chi-restraints excluded: chain j residue 209 ILE Chi-restraints excluded: chain j residue 229 CYS Chi-restraints excluded: chain k residue 13 SER Chi-restraints excluded: chain k residue 22 CYS Chi-restraints excluded: chain k residue 57 THR Chi-restraints excluded: chain k residue 64 VAL Chi-restraints excluded: chain k residue 72 SER Chi-restraints excluded: chain k residue 82 VAL Chi-restraints excluded: chain k residue 126 THR Chi-restraints excluded: chain k residue 130 LEU Chi-restraints excluded: chain k residue 135 ASP Chi-restraints excluded: chain k residue 159 LEU Chi-restraints excluded: chain k residue 164 PHE Chi-restraints excluded: chain k residue 209 ILE Chi-restraints excluded: chain k residue 229 CYS Chi-restraints excluded: chain l residue 6 VAL Chi-restraints excluded: chain l residue 64 VAL Chi-restraints excluded: chain l residue 72 SER Chi-restraints excluded: chain l residue 77 ARG Chi-restraints excluded: chain l residue 106 GLU Chi-restraints excluded: chain l residue 130 LEU Chi-restraints excluded: chain l residue 135 ASP Chi-restraints excluded: chain l residue 136 ARG Chi-restraints excluded: chain l residue 155 THR Chi-restraints excluded: chain l residue 164 PHE Chi-restraints excluded: chain l residue 165 THR Chi-restraints excluded: chain l residue 209 ILE Chi-restraints excluded: chain l residue 229 CYS Chi-restraints excluded: chain m residue 28 SER Chi-restraints excluded: chain m residue 39 VAL Chi-restraints excluded: chain m residue 57 THR Chi-restraints excluded: chain m residue 64 VAL Chi-restraints excluded: chain m residue 72 SER Chi-restraints excluded: chain m residue 82 VAL Chi-restraints excluded: chain m residue 117 LEU Chi-restraints excluded: chain m residue 124 THR Chi-restraints excluded: chain m residue 135 ASP Chi-restraints excluded: chain m residue 159 LEU Chi-restraints excluded: chain m residue 164 PHE Chi-restraints excluded: chain m residue 191 SER Chi-restraints excluded: chain m residue 229 CYS Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 25 GLU Chi-restraints excluded: chain n residue 64 VAL Chi-restraints excluded: chain n residue 126 THR Chi-restraints excluded: chain n residue 164 PHE Chi-restraints excluded: chain n residue 209 ILE Chi-restraints excluded: chain o residue 23 CYS Chi-restraints excluded: chain o residue 60 GLU Chi-restraints excluded: chain o residue 64 VAL Chi-restraints excluded: chain o residue 209 ILE Chi-restraints excluded: chain o residue 221 CYS Chi-restraints excluded: chain p residue 132 THR Chi-restraints excluded: chain p residue 209 ILE Chi-restraints excluded: chain p residue 229 CYS Chi-restraints excluded: chain q residue 25 GLU Chi-restraints excluded: chain q residue 64 VAL Chi-restraints excluded: chain q residue 152 VAL Chi-restraints excluded: chain q residue 164 PHE Chi-restraints excluded: chain q residue 209 ILE Chi-restraints excluded: chain q residue 221 CYS Chi-restraints excluded: chain q residue 229 CYS Chi-restraints excluded: chain r residue 25 GLU Chi-restraints excluded: chain r residue 152 VAL Chi-restraints excluded: chain r residue 155 THR Chi-restraints excluded: chain r residue 164 PHE Chi-restraints excluded: chain r residue 229 CYS Chi-restraints excluded: chain s residue 9 ARG Chi-restraints excluded: chain s residue 64 VAL Chi-restraints excluded: chain s residue 126 THR Chi-restraints excluded: chain s residue 159 LEU Chi-restraints excluded: chain t residue 57 THR Chi-restraints excluded: chain t residue 60 GLU Chi-restraints excluded: chain t residue 64 VAL Chi-restraints excluded: chain t residue 153 ASP Chi-restraints excluded: chain t residue 191 SER Chi-restraints excluded: chain t residue 229 CYS Chi-restraints excluded: chain u residue 23 CYS Chi-restraints excluded: chain u residue 25 GLU Chi-restraints excluded: chain u residue 77 ARG Chi-restraints excluded: chain u residue 90 ASP Chi-restraints excluded: chain u residue 159 LEU Chi-restraints excluded: chain u residue 209 ILE Chi-restraints excluded: chain u residue 229 CYS Chi-restraints excluded: chain v residue 25 GLU Chi-restraints excluded: chain v residue 64 VAL Chi-restraints excluded: chain v residue 126 THR Chi-restraints excluded: chain v residue 136 ARG Chi-restraints excluded: chain v residue 164 PHE Chi-restraints excluded: chain v residue 191 SER Chi-restraints excluded: chain v residue 202 LEU Chi-restraints excluded: chain v residue 221 CYS Chi-restraints excluded: chain v residue 229 CYS Chi-restraints excluded: chain w residue 23 CYS Chi-restraints excluded: chain w residue 64 VAL Chi-restraints excluded: chain w residue 164 PHE Chi-restraints excluded: chain w residue 191 SER Chi-restraints excluded: chain w residue 229 CYS Chi-restraints excluded: chain x residue 25 GLU Chi-restraints excluded: chain x residue 64 VAL Chi-restraints excluded: chain x residue 90 ASP Chi-restraints excluded: chain x residue 126 THR Chi-restraints excluded: chain x residue 209 ILE Chi-restraints excluded: chain x residue 229 CYS Chi-restraints excluded: chain y residue 132 THR Chi-restraints excluded: chain y residue 221 CYS Chi-restraints excluded: chain y residue 225 SER Chi-restraints excluded: chain y residue 229 CYS Chi-restraints excluded: chain z residue 23 CYS Chi-restraints excluded: chain z residue 64 VAL Chi-restraints excluded: chain z residue 145 ILE Chi-restraints excluded: chain z residue 191 SER Chi-restraints excluded: chain z residue 229 CYS Chi-restraints excluded: chain 1 residue 64 VAL Chi-restraints excluded: chain 1 residue 90 ASP Chi-restraints excluded: chain 1 residue 132 THR Chi-restraints excluded: chain 1 residue 152 VAL Chi-restraints excluded: chain 1 residue 159 LEU Chi-restraints excluded: chain 1 residue 164 PHE Chi-restraints excluded: chain 1 residue 175 ARG Chi-restraints excluded: chain 1 residue 209 ILE Chi-restraints excluded: chain 1 residue 229 CYS Chi-restraints excluded: chain 2 residue 135 ASP Chi-restraints excluded: chain 2 residue 155 THR Chi-restraints excluded: chain 2 residue 209 ILE Chi-restraints excluded: chain 2 residue 225 SER Chi-restraints excluded: chain 2 residue 229 CYS Chi-restraints excluded: chain 3 residue 6 VAL Chi-restraints excluded: chain 3 residue 10 ASN Chi-restraints excluded: chain 3 residue 21 SER Chi-restraints excluded: chain 3 residue 23 CYS Chi-restraints excluded: chain 3 residue 73 ASN Chi-restraints excluded: chain 3 residue 82 VAL Chi-restraints excluded: chain 3 residue 91 LEU Chi-restraints excluded: chain 3 residue 101 GLU Chi-restraints excluded: chain 4 residue 6 VAL Chi-restraints excluded: chain 4 residue 10 ASN Chi-restraints excluded: chain 4 residue 21 SER Chi-restraints excluded: chain 4 residue 117 LEU Chi-restraints excluded: chain 4 residue 165 THR Chi-restraints excluded: chain 4 residue 229 CYS Chi-restraints excluded: chain 5 residue 6 VAL Chi-restraints excluded: chain 5 residue 23 CYS Chi-restraints excluded: chain 5 residue 62 ASP Chi-restraints excluded: chain 5 residue 126 THR Chi-restraints excluded: chain 5 residue 159 LEU Chi-restraints excluded: chain 5 residue 165 THR Chi-restraints excluded: chain 5 residue 229 CYS Chi-restraints excluded: chain 6 residue 13 SER Chi-restraints excluded: chain 6 residue 21 SER Chi-restraints excluded: chain 6 residue 82 VAL Chi-restraints excluded: chain 6 residue 101 GLU Chi-restraints excluded: chain 6 residue 126 THR Chi-restraints excluded: chain 6 residue 165 THR Chi-restraints excluded: chain 6 residue 180 ARG Chi-restraints excluded: chain 6 residue 229 CYS Chi-restraints excluded: chain 7 residue 6 VAL Chi-restraints excluded: chain 7 residue 9 ARG Chi-restraints excluded: chain 7 residue 10 ASN Chi-restraints excluded: chain 7 residue 21 SER Chi-restraints excluded: chain 7 residue 105 SER Chi-restraints excluded: chain 7 residue 126 THR Chi-restraints excluded: chain 7 residue 165 THR Chi-restraints excluded: chain 7 residue 175 ARG Chi-restraints excluded: chain 8 residue 10 ASN Chi-restraints excluded: chain 8 residue 13 SER Chi-restraints excluded: chain 8 residue 23 CYS Chi-restraints excluded: chain 8 residue 83 VAL Chi-restraints excluded: chain 8 residue 88 LEU Chi-restraints excluded: chain 8 residue 105 SER Chi-restraints excluded: chain 8 residue 155 THR Chi-restraints excluded: chain 8 residue 165 THR Chi-restraints excluded: chain 8 residue 229 CYS Chi-restraints excluded: chain 9 residue 21 SER Chi-restraints excluded: chain 9 residue 82 VAL Chi-restraints excluded: chain 9 residue 117 LEU Chi-restraints excluded: chain 9 residue 165 THR Chi-restraints excluded: chain 9 residue 180 ARG Chi-restraints excluded: chain 9 residue 221 CYS Chi-restraints excluded: chain 9 residue 229 CYS Chi-restraints excluded: chain 0 residue 6 VAL Chi-restraints excluded: chain 0 residue 82 VAL Chi-restraints excluded: chain 0 residue 126 THR Chi-restraints excluded: chain 0 residue 165 THR Chi-restraints excluded: chain 0 residue 202 LEU Chi-restraints excluded: chain 0 residue 229 CYS Chi-restraints excluded: chain 0A residue 1 MET Chi-restraints excluded: chain 0A residue 6 VAL Chi-restraints excluded: chain 0A residue 13 SER Chi-restraints excluded: chain 0A residue 23 CYS Chi-restraints excluded: chain 0A residue 62 ASP Chi-restraints excluded: chain 0A residue 82 VAL Chi-restraints excluded: chain 0A residue 101 GLU Chi-restraints excluded: chain 0A residue 105 SER Chi-restraints excluded: chain 0A residue 126 THR Chi-restraints excluded: chain 0A residue 165 THR Chi-restraints excluded: chain 0A residue 229 CYS Chi-restraints excluded: chain 0B residue 6 VAL Chi-restraints excluded: chain 0B residue 9 ARG Chi-restraints excluded: chain 0B residue 13 SER Chi-restraints excluded: chain 0B residue 21 SER Chi-restraints excluded: chain 0B residue 23 CYS Chi-restraints excluded: chain 0B residue 101 GLU Chi-restraints excluded: chain 0B residue 126 THR Chi-restraints excluded: chain 0B residue 165 THR Chi-restraints excluded: chain 0B residue 202 LEU Chi-restraints excluded: chain 0B residue 229 CYS Chi-restraints excluded: chain 0C residue 6 VAL Chi-restraints excluded: chain 0C residue 28 SER Chi-restraints excluded: chain 0C residue 124 THR Chi-restraints excluded: chain 0C residue 155 THR Chi-restraints excluded: chain 0C residue 165 THR Chi-restraints excluded: chain 0C residue 201 ARG Chi-restraints excluded: chain 0C residue 207 VAL Chi-restraints excluded: chain 0C residue 229 CYS Chi-restraints excluded: chain 0D residue 6 VAL Chi-restraints excluded: chain 0D residue 21 SER Chi-restraints excluded: chain 0D residue 62 ASP Chi-restraints excluded: chain 0D residue 83 VAL Chi-restraints excluded: chain 0D residue 88 LEU Chi-restraints excluded: chain 0D residue 101 GLU Chi-restraints excluded: chain 0D residue 105 SER Chi-restraints excluded: chain 0D residue 126 THR Chi-restraints excluded: chain 0D residue 165 THR Chi-restraints excluded: chain 0D residue 229 CYS Chi-restraints excluded: chain 0E residue 21 SER Chi-restraints excluded: chain 0E residue 82 VAL Chi-restraints excluded: chain 0E residue 101 GLU Chi-restraints excluded: chain 0E residue 126 THR Chi-restraints excluded: chain 0E residue 165 THR Chi-restraints excluded: chain 0E residue 166 THR Chi-restraints excluded: chain 0E residue 229 CYS Chi-restraints excluded: chain 0F residue 6 VAL Chi-restraints excluded: chain 0F residue 21 SER Chi-restraints excluded: chain 0F residue 105 SER Chi-restraints excluded: chain 0F residue 165 THR Chi-restraints excluded: chain 0F residue 229 CYS Chi-restraints excluded: chain 0G residue 21 SER Chi-restraints excluded: chain 0G residue 62 ASP Chi-restraints excluded: chain 0G residue 105 SER Chi-restraints excluded: chain 0G residue 165 THR Chi-restraints excluded: chain 0G residue 180 ARG Chi-restraints excluded: chain 0G residue 229 CYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1231 optimal weight: 6.9990 chunk 143 optimal weight: 9.9990 chunk 727 optimal weight: 7.9990 chunk 932 optimal weight: 0.0030 chunk 722 optimal weight: 0.0370 chunk 1075 optimal weight: 4.9990 chunk 713 optimal weight: 0.0040 chunk 1272 optimal weight: 7.9990 chunk 796 optimal weight: 4.9990 chunk 775 optimal weight: 0.6980 chunk 587 optimal weight: 20.0000 overall best weight: 1.1482 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 10 ASN M 10 ASN N 120 ASN O 10 ASN O 55 ASN Q 112 ASN S 108 ASN X 120 ASN a 142 ASN l 142 ASN m 112 ASN ** p 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 144 ASN t 10 ASN v 10 ASN y 10 ASN 6 55 ASN 7 55 ASN 0D 55 ASN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8310 moved from start: 0.3926 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.092 103380 Z= 0.229 Angle : 0.613 11.726 141300 Z= 0.311 Chirality : 0.048 0.156 15780 Planarity : 0.005 0.069 18780 Dihedral : 4.913 45.236 14420 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 6.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.94 % Favored : 93.06 % Rotamer: Outliers : 6.05 % Allowed : 29.25 % Favored : 64.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.51 (0.08), residues: 13140 helix: None (None), residues: 0 sheet: 0.70 (0.07), residues: 6180 loop : -1.36 (0.08), residues: 6960 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP j 138 HIS 0.002 0.001 HIS0G 218 PHE 0.018 0.001 PHE 2 131 TYR 0.024 0.001 TYR 4 222 ARG 0.011 0.000 ARG t 180 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2145 residues out of total 11160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 675 poor density : 1470 time to evaluate : 8.780 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: J 60 GLU cc_start: 0.7756 (OUTLIER) cc_final: 0.7037 (tt0) REVERT: K 1 MET cc_start: 0.8297 (ttp) cc_final: 0.7752 (ttt) REVERT: K 56 LYS cc_start: 0.8719 (ttmm) cc_final: 0.8430 (ttpt) REVERT: K 60 GLU cc_start: 0.7772 (OUTLIER) cc_final: 0.7032 (tt0) REVERT: K 98 GLU cc_start: 0.6542 (pm20) cc_final: 0.5898 (tp30) REVERT: K 135 ASP cc_start: 0.8063 (OUTLIER) cc_final: 0.7853 (m-30) REVERT: K 202 LEU cc_start: 0.9323 (OUTLIER) cc_final: 0.9061 (tp) REVERT: L 60 GLU cc_start: 0.7714 (OUTLIER) cc_final: 0.7458 (tt0) REVERT: L 98 GLU cc_start: 0.6417 (pm20) cc_final: 0.6147 (tp30) REVERT: L 135 ASP cc_start: 0.7948 (OUTLIER) cc_final: 0.7651 (m-30) REVERT: M 1 MET cc_start: 0.7996 (OUTLIER) cc_final: 0.7692 (tpt) REVERT: M 98 GLU cc_start: 0.6130 (pm20) cc_final: 0.5851 (tp30) REVERT: M 135 ASP cc_start: 0.7976 (t0) cc_final: 0.7758 (m-30) REVERT: M 153 ASP cc_start: 0.6955 (OUTLIER) cc_final: 0.5199 (t0) REVERT: N 135 ASP cc_start: 0.8106 (OUTLIER) cc_final: 0.7734 (m-30) REVERT: N 153 ASP cc_start: 0.7475 (OUTLIER) cc_final: 0.5762 (t70) REVERT: O 60 GLU cc_start: 0.7815 (OUTLIER) cc_final: 0.7613 (tt0) REVERT: O 98 GLU cc_start: 0.6277 (pm20) cc_final: 0.5837 (tp30) REVERT: O 101 GLU cc_start: 0.7925 (OUTLIER) cc_final: 0.7719 (pt0) REVERT: P 1 MET cc_start: 0.8215 (OUTLIER) cc_final: 0.8002 (tmt) REVERT: P 98 GLU cc_start: 0.6522 (pm20) cc_final: 0.5837 (tp30) REVERT: P 135 ASP cc_start: 0.7831 (OUTLIER) cc_final: 0.7560 (m-30) REVERT: Q 1 MET cc_start: 0.8502 (ttm) cc_final: 0.8139 (ttp) REVERT: Q 60 GLU cc_start: 0.7629 (OUTLIER) cc_final: 0.7100 (tm-30) REVERT: Q 62 ASP cc_start: 0.7301 (m-30) cc_final: 0.7006 (m-30) REVERT: Q 98 GLU cc_start: 0.6508 (pm20) cc_final: 0.5646 (tp30) REVERT: R 135 ASP cc_start: 0.7954 (t0) cc_final: 0.7739 (m-30) REVERT: R 175 ARG cc_start: 0.8903 (OUTLIER) cc_final: 0.8175 (ptp-170) REVERT: R 178 ASP cc_start: 0.8234 (t0) cc_final: 0.7836 (p0) REVERT: S 60 GLU cc_start: 0.7828 (OUTLIER) cc_final: 0.7400 (tt0) REVERT: S 98 GLU cc_start: 0.6406 (pm20) cc_final: 0.5725 (tp30) REVERT: S 222 TYR cc_start: 0.9246 (m-80) cc_final: 0.8953 (m-80) REVERT: T 153 ASP cc_start: 0.7494 (OUTLIER) cc_final: 0.6102 (t0) REVERT: T 159 LEU cc_start: 0.6522 (OUTLIER) cc_final: 0.6084 (mm) REVERT: U 33 GLU cc_start: 0.7920 (OUTLIER) cc_final: 0.7649 (tt0) REVERT: U 60 GLU cc_start: 0.7789 (OUTLIER) cc_final: 0.7472 (tt0) REVERT: U 135 ASP cc_start: 0.8145 (OUTLIER) cc_final: 0.7840 (m-30) REVERT: V 53 LEU cc_start: 0.9463 (OUTLIER) cc_final: 0.9110 (mt) REVERT: V 98 GLU cc_start: 0.6297 (pm20) cc_final: 0.5627 (tp30) REVERT: V 135 ASP cc_start: 0.7895 (OUTLIER) cc_final: 0.7579 (m-30) REVERT: V 142 ASN cc_start: 0.8174 (t0) cc_final: 0.7866 (m-40) REVERT: W 1 MET cc_start: 0.8683 (ttt) cc_final: 0.8420 (ttt) REVERT: W 33 GLU cc_start: 0.8113 (mt-10) cc_final: 0.7787 (tt0) REVERT: W 98 GLU cc_start: 0.6571 (pm20) cc_final: 0.5875 (tp30) REVERT: W 178 ASP cc_start: 0.8187 (t0) cc_final: 0.7831 (p0) REVERT: X 53 LEU cc_start: 0.9312 (OUTLIER) cc_final: 0.8970 (mt) REVERT: X 60 GLU cc_start: 0.7827 (OUTLIER) cc_final: 0.7195 (tt0) REVERT: X 98 GLU cc_start: 0.6398 (pm20) cc_final: 0.6080 (tp30) REVERT: X 148 TYR cc_start: 0.8585 (t80) cc_final: 0.8301 (t80) REVERT: Y 77 ARG cc_start: 0.7077 (ttm-80) cc_final: 0.6801 (ttm-80) REVERT: Y 101 GLU cc_start: 0.7436 (OUTLIER) cc_final: 0.6862 (mp0) REVERT: Y 185 LYS cc_start: 0.8551 (mttt) cc_final: 0.8192 (mtpt) REVERT: Y 212 ASP cc_start: 0.7986 (m-30) cc_final: 0.7644 (t0) REVERT: Z 153 ASP cc_start: 0.6774 (m-30) cc_final: 0.6426 (m-30) REVERT: Z 175 ARG cc_start: 0.8413 (ptp90) cc_final: 0.7438 (ptt90) REVERT: Z 185 LYS cc_start: 0.8537 (mttt) cc_final: 0.8003 (mtpt) REVERT: a 62 ASP cc_start: 0.7441 (m-30) cc_final: 0.7210 (m-30) REVERT: a 79 LYS cc_start: 0.7634 (OUTLIER) cc_final: 0.7402 (tptt) REVERT: a 185 LYS cc_start: 0.8549 (mttt) cc_final: 0.8106 (mtpt) REVERT: b 112 ASN cc_start: 0.8309 (m-40) cc_final: 0.7998 (m-40) REVERT: b 176 SER cc_start: 0.8647 (p) cc_final: 0.8298 (m) REVERT: b 212 ASP cc_start: 0.8315 (m-30) cc_final: 0.7852 (t0) REVERT: c 77 ARG cc_start: 0.7184 (OUTLIER) cc_final: 0.6609 (mtp85) REVERT: c 101 GLU cc_start: 0.7595 (OUTLIER) cc_final: 0.7071 (mp0) REVERT: c 176 SER cc_start: 0.8698 (p) cc_final: 0.8376 (m) REVERT: c 185 LYS cc_start: 0.8572 (mttt) cc_final: 0.8042 (mtpt) REVERT: d 57 THR cc_start: 0.9277 (OUTLIER) cc_final: 0.8998 (m) REVERT: d 77 ARG cc_start: 0.7512 (OUTLIER) cc_final: 0.7172 (mtt-85) REVERT: d 101 GLU cc_start: 0.7482 (mt-10) cc_final: 0.6787 (mp0) REVERT: d 185 LYS cc_start: 0.8567 (mttt) cc_final: 0.8236 (mtpt) REVERT: d 212 ASP cc_start: 0.8206 (m-30) cc_final: 0.7893 (t0) REVERT: e 77 ARG cc_start: 0.7403 (OUTLIER) cc_final: 0.6484 (mtp85) REVERT: f 62 ASP cc_start: 0.7431 (m-30) cc_final: 0.7146 (m-30) REVERT: f 101 GLU cc_start: 0.7361 (OUTLIER) cc_final: 0.6834 (mp0) REVERT: f 185 LYS cc_start: 0.8589 (mtpt) cc_final: 0.8024 (mtpt) REVERT: g 77 ARG cc_start: 0.7164 (OUTLIER) cc_final: 0.6649 (mtp85) REVERT: g 153 ASP cc_start: 0.6966 (m-30) cc_final: 0.6694 (m-30) REVERT: g 185 LYS cc_start: 0.8521 (mttt) cc_final: 0.7999 (mtpt) REVERT: h 62 ASP cc_start: 0.7494 (m-30) cc_final: 0.7228 (m-30) REVERT: h 153 ASP cc_start: 0.7248 (m-30) cc_final: 0.6844 (m-30) REVERT: h 175 ARG cc_start: 0.8554 (ptp-170) cc_final: 0.8081 (ptp-170) REVERT: h 176 SER cc_start: 0.8738 (p) cc_final: 0.8334 (m) REVERT: i 77 ARG cc_start: 0.7015 (ttm-80) cc_final: 0.6789 (ttm-80) REVERT: i 176 SER cc_start: 0.8577 (p) cc_final: 0.8288 (m) REVERT: i 185 LYS cc_start: 0.8460 (mttt) cc_final: 0.7853 (mtpt) REVERT: j 1 MET cc_start: 0.8442 (ttm) cc_final: 0.8177 (ttt) REVERT: j 2 TYR cc_start: 0.8901 (m-80) cc_final: 0.8585 (m-80) REVERT: j 38 MET cc_start: 0.8561 (mtp) cc_final: 0.8180 (mtp) REVERT: j 62 ASP cc_start: 0.7687 (m-30) cc_final: 0.7288 (m-30) REVERT: j 101 GLU cc_start: 0.7381 (OUTLIER) cc_final: 0.6799 (mp0) REVERT: j 142 ASN cc_start: 0.8326 (t0) cc_final: 0.7918 (t0) REVERT: j 198 ASP cc_start: 0.8207 (m-30) cc_final: 0.7895 (m-30) REVERT: k 135 ASP cc_start: 0.8037 (OUTLIER) cc_final: 0.7658 (t70) REVERT: k 153 ASP cc_start: 0.6848 (OUTLIER) cc_final: 0.6159 (m-30) REVERT: k 185 LYS cc_start: 0.8681 (mttt) cc_final: 0.8211 (mtpt) REVERT: l 62 ASP cc_start: 0.7384 (m-30) cc_final: 0.7179 (m-30) REVERT: l 77 ARG cc_start: 0.7180 (OUTLIER) cc_final: 0.6411 (mtp85) REVERT: l 153 ASP cc_start: 0.6800 (m-30) cc_final: 0.6585 (m-30) REVERT: l 165 THR cc_start: 0.8195 (OUTLIER) cc_final: 0.7861 (p) REVERT: l 175 ARG cc_start: 0.8510 (ptp90) cc_final: 0.7545 (ptt90) REVERT: l 185 LYS cc_start: 0.8536 (mttt) cc_final: 0.8091 (mtpt) REVERT: m 56 LYS cc_start: 0.8979 (ttpt) cc_final: 0.8684 (ttmt) REVERT: m 142 ASN cc_start: 0.8332 (t0) cc_final: 0.8077 (t0) REVERT: m 153 ASP cc_start: 0.6964 (m-30) cc_final: 0.6557 (m-30) REVERT: m 159 LEU cc_start: 0.8001 (OUTLIER) cc_final: 0.7634 (mm) REVERT: m 185 LYS cc_start: 0.8531 (mttt) cc_final: 0.8129 (mtpt) REVERT: n 103 GLU cc_start: 0.7792 (tt0) cc_final: 0.7499 (tt0) REVERT: n 212 ASP cc_start: 0.8528 (m-30) cc_final: 0.8261 (m-30) REVERT: o 1 MET cc_start: 0.8429 (ttm) cc_final: 0.8139 (ttp) REVERT: o 60 GLU cc_start: 0.8108 (OUTLIER) cc_final: 0.7621 (tt0) REVERT: o 79 LYS cc_start: 0.7176 (mmmt) cc_final: 0.6735 (mmmt) REVERT: o 164 PHE cc_start: 0.8265 (OUTLIER) cc_final: 0.7622 (m-80) REVERT: p 144 ASN cc_start: 0.8570 (m-40) cc_final: 0.8185 (m110) REVERT: p 180 ARG cc_start: 0.8077 (ttp-110) cc_final: 0.7838 (mtp-110) REVERT: p 209 ILE cc_start: 0.7952 (OUTLIER) cc_final: 0.7535 (tp) REVERT: q 1 MET cc_start: 0.8431 (ttm) cc_final: 0.8024 (ttm) REVERT: q 144 ASN cc_start: 0.8610 (m-40) cc_final: 0.8207 (m-40) REVERT: r 223 ASP cc_start: 0.8275 (m-30) cc_final: 0.8028 (m-30) REVERT: s 1 MET cc_start: 0.8341 (ttm) cc_final: 0.7815 (ttt) REVERT: s 9 ARG cc_start: 0.8699 (OUTLIER) cc_final: 0.7172 (mmp80) REVERT: s 222 TYR cc_start: 0.9288 (m-80) cc_final: 0.8957 (m-80) REVERT: t 60 GLU cc_start: 0.8196 (OUTLIER) cc_final: 0.7956 (tp30) REVERT: t 103 GLU cc_start: 0.7673 (tt0) cc_final: 0.7373 (tt0) REVERT: v 202 LEU cc_start: 0.9135 (OUTLIER) cc_final: 0.8859 (tp) REVERT: w 79 LYS cc_start: 0.7254 (mmmt) cc_final: 0.6919 (mmmt) REVERT: x 209 ILE cc_start: 0.7917 (OUTLIER) cc_final: 0.7668 (tp) REVERT: y 180 ARG cc_start: 0.8056 (ttp-110) cc_final: 0.7772 (mtp-110) REVERT: y 225 SER cc_start: 0.9251 (OUTLIER) cc_final: 0.9025 (m) REVERT: z 144 ASN cc_start: 0.8660 (m-40) cc_final: 0.8383 (m110) REVERT: z 180 ARG cc_start: 0.8056 (ttp-110) cc_final: 0.7745 (mtp-110) REVERT: z 223 ASP cc_start: 0.8520 (m-30) cc_final: 0.8266 (m-30) REVERT: 1 79 LYS cc_start: 0.7334 (mmmt) cc_final: 0.7126 (mmmt) REVERT: 1 159 LEU cc_start: 0.7053 (OUTLIER) cc_final: 0.6805 (mm) REVERT: 1 175 ARG cc_start: 0.8219 (OUTLIER) cc_final: 0.7783 (ptp-170) REVERT: 1 180 ARG cc_start: 0.8136 (ttp-110) cc_final: 0.7839 (mtp-110) REVERT: 2 135 ASP cc_start: 0.8574 (OUTLIER) cc_final: 0.8108 (m-30) REVERT: 2 209 ILE cc_start: 0.7898 (OUTLIER) cc_final: 0.7642 (tp) REVERT: 3 120 ASN cc_start: 0.8195 (t0) cc_final: 0.7840 (t0) REVERT: 4 10 ASN cc_start: 0.8353 (OUTLIER) cc_final: 0.8118 (m110) REVERT: 4 101 GLU cc_start: 0.7638 (mt-10) cc_final: 0.6690 (mp0) REVERT: 4 117 LEU cc_start: 0.8204 (OUTLIER) cc_final: 0.7938 (tp) REVERT: 4 120 ASN cc_start: 0.8264 (t0) cc_final: 0.7829 (t0) REVERT: 4 142 ASN cc_start: 0.8455 (t0) cc_final: 0.8013 (t0) REVERT: 5 62 ASP cc_start: 0.7961 (OUTLIER) cc_final: 0.7603 (m-30) REVERT: 5 83 VAL cc_start: 0.8966 (OUTLIER) cc_final: 0.8734 (t) REVERT: 5 156 THR cc_start: 0.7226 (OUTLIER) cc_final: 0.6984 (p) REVERT: 5 165 THR cc_start: 0.7677 (OUTLIER) cc_final: 0.7474 (t) REVERT: 6 13 SER cc_start: 0.0309 (OUTLIER) cc_final: 0.0035 (p) REVERT: 6 101 GLU cc_start: 0.7676 (OUTLIER) cc_final: 0.6694 (mp0) REVERT: 6 142 ASN cc_start: 0.8391 (t0) cc_final: 0.8013 (t0) REVERT: 6 201 ARG cc_start: 0.8658 (ttm170) cc_final: 0.8390 (ttm110) REVERT: 7 1 MET cc_start: 0.7929 (ttm) cc_final: 0.7271 (ttm) REVERT: 7 10 ASN cc_start: 0.8350 (OUTLIER) cc_final: 0.8078 (m-40) REVERT: 7 77 ARG cc_start: 0.8460 (ttp-110) cc_final: 0.8069 (ttm110) REVERT: 7 165 THR cc_start: 0.7892 (OUTLIER) cc_final: 0.7676 (t) REVERT: 7 175 ARG cc_start: 0.8645 (OUTLIER) cc_final: 0.7357 (ptm160) REVERT: 7 223 ASP cc_start: 0.8270 (OUTLIER) cc_final: 0.8043 (t0) REVERT: 8 1 MET cc_start: 0.7928 (ttm) cc_final: 0.7713 (ttt) REVERT: 8 77 ARG cc_start: 0.8891 (ttm110) cc_final: 0.8669 (ttm110) REVERT: 8 88 LEU cc_start: 0.8677 (OUTLIER) cc_final: 0.8433 (tt) REVERT: 8 108 ASN cc_start: 0.8958 (m-40) cc_final: 0.8746 (m-40) REVERT: 8 112 ASN cc_start: 0.8732 (m110) cc_final: 0.8478 (m-40) REVERT: 8 120 ASN cc_start: 0.8269 (t0) cc_final: 0.7927 (t0) REVERT: 8 147 GLU cc_start: 0.8377 (OUTLIER) cc_final: 0.8043 (tt0) REVERT: 9 180 ARG cc_start: 0.7992 (OUTLIER) cc_final: 0.7783 (mtp-110) REVERT: 0 165 THR cc_start: 0.7631 (OUTLIER) cc_final: 0.7346 (t) REVERT: 0A 7 ASP cc_start: 0.8121 (p0) cc_final: 0.7917 (p0) REVERT: 0A 120 ASN cc_start: 0.8209 (t0) cc_final: 0.7923 (t0) REVERT: 0A 165 THR cc_start: 0.7695 (OUTLIER) cc_final: 0.7440 (t) REVERT: 0B 79 LYS cc_start: 0.7532 (mmtm) cc_final: 0.7330 (tptm) REVERT: 0C 101 GLU cc_start: 0.7464 (mt-10) cc_final: 0.6675 (mp0) REVERT: 0C 201 ARG cc_start: 0.8630 (OUTLIER) cc_final: 0.8190 (ttm110) REVERT: 0D 83 VAL cc_start: 0.8918 (OUTLIER) cc_final: 0.8685 (t) REVERT: 0D 88 LEU cc_start: 0.8527 (OUTLIER) cc_final: 0.8234 (tp) REVERT: 0D 120 ASN cc_start: 0.8312 (t0) cc_final: 0.7958 (t0) REVERT: 0D 165 THR cc_start: 0.7722 (OUTLIER) cc_final: 0.7460 (t) REVERT: 0D 201 ARG cc_start: 0.8710 (ttm170) cc_final: 0.8320 (tpp80) REVERT: 0E 1 MET cc_start: 0.7065 (ttt) cc_final: 0.6555 (ttt) REVERT: 0E 120 ASN cc_start: 0.8180 (t0) cc_final: 0.7865 (t0) REVERT: 0E 165 THR cc_start: 0.7929 (OUTLIER) cc_final: 0.7659 (t) REVERT: 0F 1 MET cc_start: 0.7814 (ttm) cc_final: 0.7395 (ttt) REVERT: 0F 83 VAL cc_start: 0.8907 (OUTLIER) cc_final: 0.8662 (t) REVERT: 0F 165 THR cc_start: 0.7571 (OUTLIER) cc_final: 0.7294 (t) REVERT: 0F 222 TYR cc_start: 0.8756 (m-80) cc_final: 0.8328 (m-80) REVERT: 0G 10 ASN cc_start: 0.8336 (OUTLIER) cc_final: 0.8126 (m110) REVERT: 0G 101 GLU cc_start: 0.7491 (mt-10) cc_final: 0.6761 (mp0) REVERT: 0G 112 ASN cc_start: 0.8760 (m110) cc_final: 0.8478 (m-40) REVERT: 0G 120 ASN cc_start: 0.8062 (t0) cc_final: 0.7825 (t0) REVERT: 0G 165 THR cc_start: 0.7733 (OUTLIER) cc_final: 0.7478 (t) outliers start: 675 outliers final: 385 residues processed: 2007 average time/residue: 1.5302 time to fit residues: 4342.7371 Evaluate side-chains 1786 residues out of total 11160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 464 poor density : 1322 time to evaluate : 8.583 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain J residue 25 GLU Chi-restraints excluded: chain J residue 60 GLU Chi-restraints excluded: chain J residue 80 VAL Chi-restraints excluded: chain J residue 111 SER Chi-restraints excluded: chain J residue 126 THR Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain J residue 229 CYS Chi-restraints excluded: chain K residue 10 ASN Chi-restraints excluded: chain K residue 25 GLU Chi-restraints excluded: chain K residue 53 LEU Chi-restraints excluded: chain K residue 60 GLU Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 101 GLU Chi-restraints excluded: chain K residue 124 THR Chi-restraints excluded: chain K residue 135 ASP Chi-restraints excluded: chain K residue 202 LEU Chi-restraints excluded: chain L residue 33 GLU Chi-restraints excluded: chain L residue 60 GLU Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 101 GLU Chi-restraints excluded: chain L residue 124 THR Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain L residue 135 ASP Chi-restraints excluded: chain L residue 209 ILE Chi-restraints excluded: chain M residue 1 MET Chi-restraints excluded: chain M residue 10 ASN Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain M residue 111 SER Chi-restraints excluded: chain M residue 153 ASP Chi-restraints excluded: chain M residue 155 THR Chi-restraints excluded: chain N residue 25 GLU Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 80 VAL Chi-restraints excluded: chain N residue 82 VAL Chi-restraints excluded: chain N residue 89 SER Chi-restraints excluded: chain N residue 94 ASN Chi-restraints excluded: chain N residue 101 GLU Chi-restraints excluded: chain N residue 105 SER Chi-restraints excluded: chain N residue 126 THR Chi-restraints excluded: chain N residue 135 ASP Chi-restraints excluded: chain N residue 153 ASP Chi-restraints excluded: chain N residue 155 THR Chi-restraints excluded: chain N residue 229 CYS Chi-restraints excluded: chain O residue 10 ASN Chi-restraints excluded: chain O residue 25 GLU Chi-restraints excluded: chain O residue 60 GLU Chi-restraints excluded: chain O residue 66 VAL Chi-restraints excluded: chain O residue 94 ASN Chi-restraints excluded: chain O residue 101 GLU Chi-restraints excluded: chain O residue 155 THR Chi-restraints excluded: chain P residue 1 MET Chi-restraints excluded: chain P residue 64 VAL Chi-restraints excluded: chain P residue 80 VAL Chi-restraints excluded: chain P residue 82 VAL Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 135 ASP Chi-restraints excluded: chain P residue 155 THR Chi-restraints excluded: chain Q residue 25 GLU Chi-restraints excluded: chain Q residue 60 GLU Chi-restraints excluded: chain Q residue 64 VAL Chi-restraints excluded: chain Q residue 73 ASN Chi-restraints excluded: chain Q residue 124 THR Chi-restraints excluded: chain Q residue 126 THR Chi-restraints excluded: chain Q residue 135 ASP Chi-restraints excluded: chain R residue 25 GLU Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 80 VAL Chi-restraints excluded: chain R residue 82 VAL Chi-restraints excluded: chain R residue 101 GLU Chi-restraints excluded: chain R residue 105 SER Chi-restraints excluded: chain R residue 111 SER Chi-restraints excluded: chain R residue 155 THR Chi-restraints excluded: chain R residue 175 ARG Chi-restraints excluded: chain S residue 10 ASN Chi-restraints excluded: chain S residue 23 CYS Chi-restraints excluded: chain S residue 60 GLU Chi-restraints excluded: chain S residue 73 ASN Chi-restraints excluded: chain S residue 94 ASN Chi-restraints excluded: chain S residue 101 GLU Chi-restraints excluded: chain S residue 124 THR Chi-restraints excluded: chain S residue 155 THR Chi-restraints excluded: chain S residue 229 CYS Chi-restraints excluded: chain T residue 25 GLU Chi-restraints excluded: chain T residue 64 VAL Chi-restraints excluded: chain T residue 82 VAL Chi-restraints excluded: chain T residue 153 ASP Chi-restraints excluded: chain T residue 155 THR Chi-restraints excluded: chain T residue 159 LEU Chi-restraints excluded: chain T residue 184 LEU Chi-restraints excluded: chain T residue 191 SER Chi-restraints excluded: chain T residue 229 CYS Chi-restraints excluded: chain U residue 33 GLU Chi-restraints excluded: chain U residue 60 GLU Chi-restraints excluded: chain U residue 82 VAL Chi-restraints excluded: chain U residue 89 SER Chi-restraints excluded: chain U residue 101 GLU Chi-restraints excluded: chain U residue 135 ASP Chi-restraints excluded: chain U residue 155 THR Chi-restraints excluded: chain U residue 229 CYS Chi-restraints excluded: chain V residue 25 GLU Chi-restraints excluded: chain V residue 53 LEU Chi-restraints excluded: chain V residue 64 VAL Chi-restraints excluded: chain V residue 73 ASN Chi-restraints excluded: chain V residue 89 SER Chi-restraints excluded: chain V residue 135 ASP Chi-restraints excluded: chain V residue 229 CYS Chi-restraints excluded: chain W residue 10 ASN Chi-restraints excluded: chain W residue 25 GLU Chi-restraints excluded: chain W residue 124 THR Chi-restraints excluded: chain W residue 153 ASP Chi-restraints excluded: chain W residue 155 THR Chi-restraints excluded: chain X residue 53 LEU Chi-restraints excluded: chain X residue 60 GLU Chi-restraints excluded: chain X residue 64 VAL Chi-restraints excluded: chain X residue 105 SER Chi-restraints excluded: chain X residue 111 SER Chi-restraints excluded: chain X residue 155 THR Chi-restraints excluded: chain X residue 165 THR Chi-restraints excluded: chain X residue 229 CYS Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 57 THR Chi-restraints excluded: chain Y residue 64 VAL Chi-restraints excluded: chain Y residue 72 SER Chi-restraints excluded: chain Y residue 82 VAL Chi-restraints excluded: chain Y residue 101 GLU Chi-restraints excluded: chain Y residue 117 LEU Chi-restraints excluded: chain Y residue 155 THR Chi-restraints excluded: chain Y residue 164 PHE Chi-restraints excluded: chain Y residue 181 THR Chi-restraints excluded: chain Y residue 209 ILE Chi-restraints excluded: chain Y residue 229 CYS Chi-restraints excluded: chain Z residue 10 ASN Chi-restraints excluded: chain Z residue 64 VAL Chi-restraints excluded: chain Z residue 72 SER Chi-restraints excluded: chain Z residue 117 LEU Chi-restraints excluded: chain Z residue 126 THR Chi-restraints excluded: chain Z residue 155 THR Chi-restraints excluded: chain Z residue 164 PHE Chi-restraints excluded: chain Z residue 191 SER Chi-restraints excluded: chain Z residue 209 ILE Chi-restraints excluded: chain Z residue 229 CYS Chi-restraints excluded: chain a residue 64 VAL Chi-restraints excluded: chain a residue 72 SER Chi-restraints excluded: chain a residue 79 LYS Chi-restraints excluded: chain a residue 117 LEU Chi-restraints excluded: chain a residue 155 THR Chi-restraints excluded: chain a residue 164 PHE Chi-restraints excluded: chain a residue 209 ILE Chi-restraints excluded: chain a residue 229 CYS Chi-restraints excluded: chain b residue 13 SER Chi-restraints excluded: chain b residue 28 SER Chi-restraints excluded: chain b residue 57 THR Chi-restraints excluded: chain b residue 64 VAL Chi-restraints excluded: chain b residue 82 VAL Chi-restraints excluded: chain b residue 135 ASP Chi-restraints excluded: chain b residue 164 PHE Chi-restraints excluded: chain b residue 191 SER Chi-restraints excluded: chain b residue 209 ILE Chi-restraints excluded: chain b residue 229 CYS Chi-restraints excluded: chain c residue 6 VAL Chi-restraints excluded: chain c residue 57 THR Chi-restraints excluded: chain c residue 64 VAL Chi-restraints excluded: chain c residue 72 SER Chi-restraints excluded: chain c residue 77 ARG Chi-restraints excluded: chain c residue 101 GLU Chi-restraints excluded: chain c residue 117 LEU Chi-restraints excluded: chain c residue 126 THR Chi-restraints excluded: chain c residue 135 ASP Chi-restraints excluded: chain c residue 155 THR Chi-restraints excluded: chain c residue 164 PHE Chi-restraints excluded: chain c residue 181 THR Chi-restraints excluded: chain c residue 209 ILE Chi-restraints excluded: chain d residue 22 CYS Chi-restraints excluded: chain d residue 57 THR Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 72 SER Chi-restraints excluded: chain d residue 77 ARG Chi-restraints excluded: chain d residue 82 VAL Chi-restraints excluded: chain d residue 130 LEU Chi-restraints excluded: chain d residue 164 PHE Chi-restraints excluded: chain d residue 165 THR Chi-restraints excluded: chain d residue 191 SER Chi-restraints excluded: chain e residue 6 VAL Chi-restraints excluded: chain e residue 13 SER Chi-restraints excluded: chain e residue 57 THR Chi-restraints excluded: chain e residue 64 VAL Chi-restraints excluded: chain e residue 72 SER Chi-restraints excluded: chain e residue 77 ARG Chi-restraints excluded: chain e residue 135 ASP Chi-restraints excluded: chain e residue 155 THR Chi-restraints excluded: chain e residue 164 PHE Chi-restraints excluded: chain e residue 191 SER Chi-restraints excluded: chain f residue 6 VAL Chi-restraints excluded: chain f residue 13 SER Chi-restraints excluded: chain f residue 57 THR Chi-restraints excluded: chain f residue 64 VAL Chi-restraints excluded: chain f residue 82 VAL Chi-restraints excluded: chain f residue 101 GLU Chi-restraints excluded: chain f residue 117 LEU Chi-restraints excluded: chain f residue 135 ASP Chi-restraints excluded: chain f residue 155 THR Chi-restraints excluded: chain f residue 164 PHE Chi-restraints excluded: chain f residue 225 SER Chi-restraints excluded: chain f residue 229 CYS Chi-restraints excluded: chain g residue 64 VAL Chi-restraints excluded: chain g residue 72 SER Chi-restraints excluded: chain g residue 77 ARG Chi-restraints excluded: chain g residue 126 THR Chi-restraints excluded: chain g residue 155 THR Chi-restraints excluded: chain g residue 164 PHE Chi-restraints excluded: chain g residue 191 SER Chi-restraints excluded: chain g residue 229 CYS Chi-restraints excluded: chain h residue 6 VAL Chi-restraints excluded: chain h residue 22 CYS Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 72 SER Chi-restraints excluded: chain h residue 155 THR Chi-restraints excluded: chain h residue 191 SER Chi-restraints excluded: chain h residue 229 CYS Chi-restraints excluded: chain i residue 64 VAL Chi-restraints excluded: chain i residue 72 SER Chi-restraints excluded: chain i residue 155 THR Chi-restraints excluded: chain i residue 159 LEU Chi-restraints excluded: chain i residue 164 PHE Chi-restraints excluded: chain i residue 165 THR Chi-restraints excluded: chain i residue 181 THR Chi-restraints excluded: chain i residue 191 SER Chi-restraints excluded: chain i residue 209 ILE Chi-restraints excluded: chain j residue 6 VAL Chi-restraints excluded: chain j residue 57 THR Chi-restraints excluded: chain j residue 64 VAL Chi-restraints excluded: chain j residue 72 SER Chi-restraints excluded: chain j residue 82 VAL Chi-restraints excluded: chain j residue 101 GLU Chi-restraints excluded: chain j residue 136 ARG Chi-restraints excluded: chain j residue 155 THR Chi-restraints excluded: chain j residue 164 PHE Chi-restraints excluded: chain j residue 181 THR Chi-restraints excluded: chain j residue 209 ILE Chi-restraints excluded: chain j residue 229 CYS Chi-restraints excluded: chain k residue 22 CYS Chi-restraints excluded: chain k residue 33 GLU Chi-restraints excluded: chain k residue 57 THR Chi-restraints excluded: chain k residue 64 VAL Chi-restraints excluded: chain k residue 72 SER Chi-restraints excluded: chain k residue 82 VAL Chi-restraints excluded: chain k residue 130 LEU Chi-restraints excluded: chain k residue 135 ASP Chi-restraints excluded: chain k residue 153 ASP Chi-restraints excluded: chain k residue 164 PHE Chi-restraints excluded: chain k residue 209 ILE Chi-restraints excluded: chain k residue 229 CYS Chi-restraints excluded: chain l residue 6 VAL Chi-restraints excluded: chain l residue 64 VAL Chi-restraints excluded: chain l residue 72 SER Chi-restraints excluded: chain l residue 77 ARG Chi-restraints excluded: chain l residue 117 LEU Chi-restraints excluded: chain l residue 136 ARG Chi-restraints excluded: chain l residue 155 THR Chi-restraints excluded: chain l residue 164 PHE Chi-restraints excluded: chain l residue 165 THR Chi-restraints excluded: chain l residue 209 ILE Chi-restraints excluded: chain l residue 229 CYS Chi-restraints excluded: chain m residue 22 CYS Chi-restraints excluded: chain m residue 28 SER Chi-restraints excluded: chain m residue 39 VAL Chi-restraints excluded: chain m residue 57 THR Chi-restraints excluded: chain m residue 64 VAL Chi-restraints excluded: chain m residue 72 SER Chi-restraints excluded: chain m residue 82 VAL Chi-restraints excluded: chain m residue 117 LEU Chi-restraints excluded: chain m residue 124 THR Chi-restraints excluded: chain m residue 159 LEU Chi-restraints excluded: chain m residue 164 PHE Chi-restraints excluded: chain m residue 191 SER Chi-restraints excluded: chain m residue 229 CYS Chi-restraints excluded: chain n residue 25 GLU Chi-restraints excluded: chain n residue 64 VAL Chi-restraints excluded: chain n residue 126 THR Chi-restraints excluded: chain n residue 132 THR Chi-restraints excluded: chain n residue 164 PHE Chi-restraints excluded: chain o residue 23 CYS Chi-restraints excluded: chain o residue 25 GLU Chi-restraints excluded: chain o residue 57 THR Chi-restraints excluded: chain o residue 60 GLU Chi-restraints excluded: chain o residue 64 VAL Chi-restraints excluded: chain o residue 164 PHE Chi-restraints excluded: chain o residue 209 ILE Chi-restraints excluded: chain o residue 221 CYS Chi-restraints excluded: chain p residue 132 THR Chi-restraints excluded: chain p residue 209 ILE Chi-restraints excluded: chain p residue 229 CYS Chi-restraints excluded: chain q residue 25 GLU Chi-restraints excluded: chain q residue 64 VAL Chi-restraints excluded: chain q residue 152 VAL Chi-restraints excluded: chain q residue 164 PHE Chi-restraints excluded: chain q residue 221 CYS Chi-restraints excluded: chain q residue 229 CYS Chi-restraints excluded: chain r residue 25 GLU Chi-restraints excluded: chain r residue 152 VAL Chi-restraints excluded: chain r residue 155 THR Chi-restraints excluded: chain r residue 164 PHE Chi-restraints excluded: chain r residue 229 CYS Chi-restraints excluded: chain s residue 9 ARG Chi-restraints excluded: chain s residue 64 VAL Chi-restraints excluded: chain s residue 126 THR Chi-restraints excluded: chain s residue 164 PHE Chi-restraints excluded: chain t residue 60 GLU Chi-restraints excluded: chain t residue 64 VAL Chi-restraints excluded: chain t residue 229 CYS Chi-restraints excluded: chain u residue 23 CYS Chi-restraints excluded: chain u residue 159 LEU Chi-restraints excluded: chain u residue 209 ILE Chi-restraints excluded: chain u residue 229 CYS Chi-restraints excluded: chain v residue 25 GLU Chi-restraints excluded: chain v residue 64 VAL Chi-restraints excluded: chain v residue 126 THR Chi-restraints excluded: chain v residue 164 PHE Chi-restraints excluded: chain v residue 202 LEU Chi-restraints excluded: chain v residue 221 CYS Chi-restraints excluded: chain v residue 229 CYS Chi-restraints excluded: chain w residue 23 CYS Chi-restraints excluded: chain w residue 64 VAL Chi-restraints excluded: chain w residue 164 PHE Chi-restraints excluded: chain w residue 229 CYS Chi-restraints excluded: chain x residue 64 VAL Chi-restraints excluded: chain x residue 90 ASP Chi-restraints excluded: chain x residue 126 THR Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 164 PHE Chi-restraints excluded: chain x residue 209 ILE Chi-restraints excluded: chain x residue 229 CYS Chi-restraints excluded: chain y residue 25 GLU Chi-restraints excluded: chain y residue 132 THR Chi-restraints excluded: chain y residue 225 SER Chi-restraints excluded: chain y residue 229 CYS Chi-restraints excluded: chain z residue 23 CYS Chi-restraints excluded: chain z residue 64 VAL Chi-restraints excluded: chain z residue 145 ILE Chi-restraints excluded: chain z residue 229 CYS Chi-restraints excluded: chain 1 residue 64 VAL Chi-restraints excluded: chain 1 residue 90 ASP Chi-restraints excluded: chain 1 residue 152 VAL Chi-restraints excluded: chain 1 residue 159 LEU Chi-restraints excluded: chain 1 residue 164 PHE Chi-restraints excluded: chain 1 residue 175 ARG Chi-restraints excluded: chain 1 residue 209 ILE Chi-restraints excluded: chain 1 residue 229 CYS Chi-restraints excluded: chain 2 residue 25 GLU Chi-restraints excluded: chain 2 residue 66 VAL Chi-restraints excluded: chain 2 residue 135 ASP Chi-restraints excluded: chain 2 residue 209 ILE Chi-restraints excluded: chain 2 residue 225 SER Chi-restraints excluded: chain 2 residue 229 CYS Chi-restraints excluded: chain 3 residue 6 VAL Chi-restraints excluded: chain 3 residue 23 CYS Chi-restraints excluded: chain 3 residue 73 ASN Chi-restraints excluded: chain 3 residue 82 VAL Chi-restraints excluded: chain 3 residue 91 LEU Chi-restraints excluded: chain 3 residue 229 CYS Chi-restraints excluded: chain 4 residue 6 VAL Chi-restraints excluded: chain 4 residue 10 ASN Chi-restraints excluded: chain 4 residue 21 SER Chi-restraints excluded: chain 4 residue 83 VAL Chi-restraints excluded: chain 4 residue 117 LEU Chi-restraints excluded: chain 4 residue 165 THR Chi-restraints excluded: chain 4 residue 229 CYS Chi-restraints excluded: chain 5 residue 6 VAL Chi-restraints excluded: chain 5 residue 23 CYS Chi-restraints excluded: chain 5 residue 28 SER Chi-restraints excluded: chain 5 residue 62 ASP Chi-restraints excluded: chain 5 residue 83 VAL Chi-restraints excluded: chain 5 residue 101 GLU Chi-restraints excluded: chain 5 residue 116 GLU Chi-restraints excluded: chain 5 residue 126 THR Chi-restraints excluded: chain 5 residue 156 THR Chi-restraints excluded: chain 5 residue 165 THR Chi-restraints excluded: chain 5 residue 202 LEU Chi-restraints excluded: chain 5 residue 207 VAL Chi-restraints excluded: chain 6 residue 13 SER Chi-restraints excluded: chain 6 residue 21 SER Chi-restraints excluded: chain 6 residue 82 VAL Chi-restraints excluded: chain 6 residue 101 GLU Chi-restraints excluded: chain 6 residue 126 THR Chi-restraints excluded: chain 6 residue 165 THR Chi-restraints excluded: chain 6 residue 180 ARG Chi-restraints excluded: chain 6 residue 229 CYS Chi-restraints excluded: chain 7 residue 6 VAL Chi-restraints excluded: chain 7 residue 10 ASN Chi-restraints excluded: chain 7 residue 21 SER Chi-restraints excluded: chain 7 residue 85 GLU Chi-restraints excluded: chain 7 residue 105 SER Chi-restraints excluded: chain 7 residue 126 THR Chi-restraints excluded: chain 7 residue 165 THR Chi-restraints excluded: chain 7 residue 175 ARG Chi-restraints excluded: chain 7 residue 191 SER Chi-restraints excluded: chain 7 residue 223 ASP Chi-restraints excluded: chain 7 residue 229 CYS Chi-restraints excluded: chain 8 residue 13 SER Chi-restraints excluded: chain 8 residue 23 CYS Chi-restraints excluded: chain 8 residue 88 LEU Chi-restraints excluded: chain 8 residue 105 SER Chi-restraints excluded: chain 8 residue 147 GLU Chi-restraints excluded: chain 8 residue 155 THR Chi-restraints excluded: chain 8 residue 165 THR Chi-restraints excluded: chain 9 residue 21 SER Chi-restraints excluded: chain 9 residue 117 LEU Chi-restraints excluded: chain 9 residue 165 THR Chi-restraints excluded: chain 9 residue 180 ARG Chi-restraints excluded: chain 9 residue 221 CYS Chi-restraints excluded: chain 9 residue 229 CYS Chi-restraints excluded: chain 0 residue 6 VAL Chi-restraints excluded: chain 0 residue 126 THR Chi-restraints excluded: chain 0 residue 165 THR Chi-restraints excluded: chain 0A residue 6 VAL Chi-restraints excluded: chain 0A residue 10 ASN Chi-restraints excluded: chain 0A residue 13 SER Chi-restraints excluded: chain 0A residue 23 CYS Chi-restraints excluded: chain 0A residue 62 ASP Chi-restraints excluded: chain 0A residue 82 VAL Chi-restraints excluded: chain 0A residue 105 SER Chi-restraints excluded: chain 0A residue 126 THR Chi-restraints excluded: chain 0A residue 165 THR Chi-restraints excluded: chain 0B residue 6 VAL Chi-restraints excluded: chain 0B residue 13 SER Chi-restraints excluded: chain 0B residue 21 SER Chi-restraints excluded: chain 0B residue 23 CYS Chi-restraints excluded: chain 0B residue 101 GLU Chi-restraints excluded: chain 0B residue 126 THR Chi-restraints excluded: chain 0B residue 165 THR Chi-restraints excluded: chain 0B residue 202 LEU Chi-restraints excluded: chain 0B residue 229 CYS Chi-restraints excluded: chain 0C residue 6 VAL Chi-restraints excluded: chain 0C residue 10 ASN Chi-restraints excluded: chain 0C residue 23 CYS Chi-restraints excluded: chain 0C residue 165 THR Chi-restraints excluded: chain 0C residue 201 ARG Chi-restraints excluded: chain 0C residue 207 VAL Chi-restraints excluded: chain 0C residue 229 CYS Chi-restraints excluded: chain 0D residue 6 VAL Chi-restraints excluded: chain 0D residue 21 SER Chi-restraints excluded: chain 0D residue 83 VAL Chi-restraints excluded: chain 0D residue 88 LEU Chi-restraints excluded: chain 0D residue 101 GLU Chi-restraints excluded: chain 0D residue 105 SER Chi-restraints excluded: chain 0D residue 126 THR Chi-restraints excluded: chain 0D residue 165 THR Chi-restraints excluded: chain 0E residue 21 SER Chi-restraints excluded: chain 0E residue 82 VAL Chi-restraints excluded: chain 0E residue 101 GLU Chi-restraints excluded: chain 0E residue 126 THR Chi-restraints excluded: chain 0E residue 165 THR Chi-restraints excluded: chain 0E residue 166 THR Chi-restraints excluded: chain 0E residue 229 CYS Chi-restraints excluded: chain 0F residue 6 VAL Chi-restraints excluded: chain 0F residue 83 VAL Chi-restraints excluded: chain 0F residue 105 SER Chi-restraints excluded: chain 0F residue 165 THR Chi-restraints excluded: chain 0F residue 229 CYS Chi-restraints excluded: chain 0G residue 10 ASN Chi-restraints excluded: chain 0G residue 21 SER Chi-restraints excluded: chain 0G residue 165 THR Chi-restraints excluded: chain 0G residue 180 ARG Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 787 optimal weight: 5.9990 chunk 508 optimal weight: 6.9990 chunk 759 optimal weight: 0.0010 chunk 383 optimal weight: 6.9990 chunk 249 optimal weight: 4.9990 chunk 246 optimal weight: 7.9990 chunk 808 optimal weight: 0.8980 chunk 866 optimal weight: 0.4980 chunk 629 optimal weight: 0.9990 chunk 118 optimal weight: 0.5980 chunk 1000 optimal weight: 7.9990 overall best weight: 0.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 10 ASN L 10 ASN ** M 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 10 ASN P 10 ASN Q 10 ASN Q 112 ASN S 108 ASN U 10 ASN W 112 ASN W 120 ASN X 10 ASN X 120 ASN a 142 ASN c 142 ASN h 55 ASN j 10 ASN l 142 ASN p 142 ASN r 144 ASN ** y 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 55 ASN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8286 moved from start: 0.4085 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.113 103380 Z= 0.205 Angle : 0.612 14.020 141300 Z= 0.309 Chirality : 0.048 0.201 15780 Planarity : 0.005 0.083 18780 Dihedral : 4.812 44.762 14418 Min Nonbonded Distance : 2.048 Molprobity Statistics. All-atom Clashscore : 6.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.64 % Favored : 93.36 % Rotamer: Outliers : 5.46 % Allowed : 29.91 % Favored : 64.63 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.36 (0.08), residues: 13140 helix: None (None), residues: 0 sheet: 0.80 (0.07), residues: 6180 loop : -1.27 (0.08), residues: 6960 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP j 138 HIS 0.002 0.000 HIS q 51 PHE 0.024 0.001 PHE 2 131 TYR 0.024 0.001 TYR y 222 ARG 0.012 0.000 ARG t 180 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2053 residues out of total 11160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 609 poor density : 1444 time to evaluate : 8.789 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: J 60 GLU cc_start: 0.7777 (OUTLIER) cc_final: 0.7030 (tm-30) REVERT: J 88 LEU cc_start: 0.8234 (OUTLIER) cc_final: 0.7986 (mp) REVERT: K 1 MET cc_start: 0.8092 (ttp) cc_final: 0.7528 (ttt) REVERT: K 56 LYS cc_start: 0.8718 (ttmm) cc_final: 0.8449 (ttpt) REVERT: K 60 GLU cc_start: 0.7772 (OUTLIER) cc_final: 0.7036 (tt0) REVERT: K 98 GLU cc_start: 0.6561 (pm20) cc_final: 0.5833 (tp30) REVERT: K 135 ASP cc_start: 0.8065 (OUTLIER) cc_final: 0.7806 (m-30) REVERT: K 178 ASP cc_start: 0.8033 (t0) cc_final: 0.7758 (p0) REVERT: L 60 GLU cc_start: 0.7699 (OUTLIER) cc_final: 0.7462 (tt0) REVERT: L 135 ASP cc_start: 0.7932 (OUTLIER) cc_final: 0.7572 (m-30) REVERT: L 159 LEU cc_start: 0.6629 (OUTLIER) cc_final: 0.6047 (mm) REVERT: L 178 ASP cc_start: 0.8036 (t0) cc_final: 0.7684 (p0) REVERT: M 2 TYR cc_start: 0.8918 (m-80) cc_final: 0.8706 (m-80) REVERT: M 70 LYS cc_start: 0.9162 (OUTLIER) cc_final: 0.8453 (mmmt) REVERT: M 98 GLU cc_start: 0.6072 (pm20) cc_final: 0.5714 (tp30) REVERT: M 135 ASP cc_start: 0.7909 (t0) cc_final: 0.7706 (m-30) REVERT: M 153 ASP cc_start: 0.6861 (OUTLIER) cc_final: 0.5400 (t0) REVERT: N 1 MET cc_start: 0.8730 (OUTLIER) cc_final: 0.7887 (ttm) REVERT: N 98 GLU cc_start: 0.6296 (pm20) cc_final: 0.5861 (tp30) REVERT: N 135 ASP cc_start: 0.8119 (OUTLIER) cc_final: 0.7782 (m-30) REVERT: N 153 ASP cc_start: 0.7521 (OUTLIER) cc_final: 0.5751 (t70) REVERT: O 98 GLU cc_start: 0.6197 (pm20) cc_final: 0.5808 (tp30) REVERT: P 98 GLU cc_start: 0.6530 (pm20) cc_final: 0.5873 (tp30) REVERT: P 135 ASP cc_start: 0.7814 (OUTLIER) cc_final: 0.7572 (m-30) REVERT: Q 1 MET cc_start: 0.8384 (ttm) cc_final: 0.8060 (ttp) REVERT: Q 98 GLU cc_start: 0.6445 (pm20) cc_final: 0.5671 (tp30) REVERT: Q 175 ARG cc_start: 0.8920 (OUTLIER) cc_final: 0.8114 (ptp-170) REVERT: R 98 GLU cc_start: 0.6460 (pm20) cc_final: 0.5869 (tp30) REVERT: R 153 ASP cc_start: 0.7580 (OUTLIER) cc_final: 0.5758 (t70) REVERT: R 175 ARG cc_start: 0.8902 (OUTLIER) cc_final: 0.8140 (ptp-170) REVERT: R 209 ILE cc_start: 0.8452 (mt) cc_final: 0.8240 (pp) REVERT: S 98 GLU cc_start: 0.6389 (pm20) cc_final: 0.5770 (tp30) REVERT: S 153 ASP cc_start: 0.6578 (OUTLIER) cc_final: 0.4880 (t70) REVERT: S 222 TYR cc_start: 0.9225 (m-80) cc_final: 0.8881 (m-80) REVERT: T 135 ASP cc_start: 0.8043 (OUTLIER) cc_final: 0.7705 (m-30) REVERT: T 153 ASP cc_start: 0.7443 (OUTLIER) cc_final: 0.6115 (t0) REVERT: T 159 LEU cc_start: 0.6514 (OUTLIER) cc_final: 0.6145 (mm) REVERT: U 33 GLU cc_start: 0.7959 (OUTLIER) cc_final: 0.7675 (tt0) REVERT: U 60 GLU cc_start: 0.7774 (OUTLIER) cc_final: 0.7432 (tt0) REVERT: U 98 GLU cc_start: 0.6367 (pm20) cc_final: 0.5811 (tp30) REVERT: U 101 GLU cc_start: 0.7966 (OUTLIER) cc_final: 0.7715 (pt0) REVERT: U 135 ASP cc_start: 0.8141 (OUTLIER) cc_final: 0.7857 (m-30) REVERT: U 142 ASN cc_start: 0.7980 (OUTLIER) cc_final: 0.7573 (m-40) REVERT: V 98 GLU cc_start: 0.6295 (pm20) cc_final: 0.5613 (tp30) REVERT: V 135 ASP cc_start: 0.7824 (OUTLIER) cc_final: 0.7500 (m-30) REVERT: V 142 ASN cc_start: 0.8173 (OUTLIER) cc_final: 0.7901 (m-40) REVERT: W 33 GLU cc_start: 0.8043 (mt-10) cc_final: 0.7772 (tt0) REVERT: X 60 GLU cc_start: 0.7734 (OUTLIER) cc_final: 0.7097 (tt0) REVERT: X 98 GLU cc_start: 0.6340 (pm20) cc_final: 0.6118 (tp30) REVERT: X 148 TYR cc_start: 0.8580 (t80) cc_final: 0.8320 (t80) REVERT: Y 77 ARG cc_start: 0.7108 (ttm-80) cc_final: 0.6863 (ttm-80) REVERT: Y 101 GLU cc_start: 0.7433 (OUTLIER) cc_final: 0.6856 (mp0) REVERT: Y 185 LYS cc_start: 0.8536 (mttt) cc_final: 0.8190 (mtpt) REVERT: Z 175 ARG cc_start: 0.8373 (ptp90) cc_final: 0.7380 (ptt90) REVERT: Z 185 LYS cc_start: 0.8536 (mttt) cc_final: 0.8004 (mtpt) REVERT: a 185 LYS cc_start: 0.8507 (mttt) cc_final: 0.8065 (mtpt) REVERT: b 176 SER cc_start: 0.8621 (p) cc_final: 0.8293 (m) REVERT: b 185 LYS cc_start: 0.8553 (mttt) cc_final: 0.8144 (mtpt) REVERT: c 77 ARG cc_start: 0.7141 (OUTLIER) cc_final: 0.6575 (mtp85) REVERT: c 101 GLU cc_start: 0.7589 (OUTLIER) cc_final: 0.6975 (mp0) REVERT: c 176 SER cc_start: 0.8688 (p) cc_final: 0.8400 (m) REVERT: c 185 LYS cc_start: 0.8556 (mttt) cc_final: 0.8025 (mtpt) REVERT: d 57 THR cc_start: 0.9246 (OUTLIER) cc_final: 0.8972 (m) REVERT: d 101 GLU cc_start: 0.7450 (mt-10) cc_final: 0.6764 (mp0) REVERT: d 185 LYS cc_start: 0.8487 (mttt) cc_final: 0.8217 (mtpt) REVERT: e 77 ARG cc_start: 0.7350 (OUTLIER) cc_final: 0.6560 (mtp85) REVERT: f 142 ASN cc_start: 0.8195 (t0) cc_final: 0.7944 (t0) REVERT: f 153 ASP cc_start: 0.6675 (m-30) cc_final: 0.6419 (m-30) REVERT: g 38 MET cc_start: 0.8541 (mtm) cc_final: 0.8257 (mtt) REVERT: g 77 ARG cc_start: 0.7130 (OUTLIER) cc_final: 0.6642 (mtp85) REVERT: g 153 ASP cc_start: 0.6940 (m-30) cc_final: 0.6666 (m-30) REVERT: g 185 LYS cc_start: 0.8561 (mttt) cc_final: 0.8060 (mtpt) REVERT: h 153 ASP cc_start: 0.7215 (m-30) cc_final: 0.6879 (m-30) REVERT: h 176 SER cc_start: 0.8705 (p) cc_final: 0.8328 (m) REVERT: i 176 SER cc_start: 0.8591 (p) cc_final: 0.8300 (m) REVERT: i 185 LYS cc_start: 0.8455 (mttt) cc_final: 0.7864 (mtpt) REVERT: j 1 MET cc_start: 0.8431 (ttm) cc_final: 0.8198 (ttt) REVERT: j 2 TYR cc_start: 0.8872 (m-80) cc_final: 0.8575 (m-80) REVERT: j 38 MET cc_start: 0.8535 (mtp) cc_final: 0.8193 (mtp) REVERT: j 62 ASP cc_start: 0.7661 (m-30) cc_final: 0.7249 (m-30) REVERT: j 101 GLU cc_start: 0.7353 (OUTLIER) cc_final: 0.6794 (mp0) REVERT: j 136 ARG cc_start: 0.8798 (OUTLIER) cc_final: 0.8386 (mtt180) REVERT: k 101 GLU cc_start: 0.7586 (mt-10) cc_final: 0.7095 (mp0) REVERT: k 135 ASP cc_start: 0.7964 (OUTLIER) cc_final: 0.7602 (t70) REVERT: k 142 ASN cc_start: 0.8067 (t0) cc_final: 0.7830 (t0) REVERT: k 185 LYS cc_start: 0.8668 (mttt) cc_final: 0.8209 (mtpt) REVERT: l 62 ASP cc_start: 0.7331 (m-30) cc_final: 0.7107 (m-30) REVERT: l 77 ARG cc_start: 0.7163 (OUTLIER) cc_final: 0.6411 (mtp85) REVERT: l 142 ASN cc_start: 0.7997 (t0) cc_final: 0.7786 (m-40) REVERT: l 175 ARG cc_start: 0.8479 (ptp90) cc_final: 0.7540 (ptt90) REVERT: l 185 LYS cc_start: 0.8516 (mttt) cc_final: 0.8097 (mtpt) REVERT: m 56 LYS cc_start: 0.8967 (ttpt) cc_final: 0.8724 (ttmt) REVERT: m 142 ASN cc_start: 0.8253 (t0) cc_final: 0.8022 (t0) REVERT: m 153 ASP cc_start: 0.6867 (m-30) cc_final: 0.6468 (m-30) REVERT: m 159 LEU cc_start: 0.7990 (OUTLIER) cc_final: 0.7548 (mm) REVERT: m 176 SER cc_start: 0.8428 (p) cc_final: 0.8207 (m) REVERT: m 180 ARG cc_start: 0.7849 (tmm160) cc_final: 0.7627 (ttp-110) REVERT: m 185 LYS cc_start: 0.8552 (mttt) cc_final: 0.8148 (mtpt) REVERT: n 212 ASP cc_start: 0.8446 (m-30) cc_final: 0.8145 (m-30) REVERT: o 1 MET cc_start: 0.8436 (ttm) cc_final: 0.8147 (ttp) REVERT: o 79 LYS cc_start: 0.7111 (mmmt) cc_final: 0.6693 (mmmt) REVERT: p 142 ASN cc_start: 0.8642 (OUTLIER) cc_final: 0.8178 (m-40) REVERT: p 144 ASN cc_start: 0.8606 (m-40) cc_final: 0.8223 (m110) REVERT: p 159 LEU cc_start: 0.7401 (mt) cc_final: 0.7107 (tp) REVERT: p 180 ARG cc_start: 0.7996 (ttp-110) cc_final: 0.7764 (mtp-110) REVERT: p 209 ILE cc_start: 0.8032 (OUTLIER) cc_final: 0.7621 (tp) REVERT: q 1 MET cc_start: 0.8432 (ttm) cc_final: 0.8009 (ttm) REVERT: q 144 ASN cc_start: 0.8595 (m-40) cc_final: 0.8184 (m-40) REVERT: q 180 ARG cc_start: 0.7958 (ttp-110) cc_final: 0.7752 (mtp-110) REVERT: r 223 ASP cc_start: 0.8208 (m-30) cc_final: 0.7968 (m-30) REVERT: s 1 MET cc_start: 0.8400 (ttm) cc_final: 0.7952 (ttt) REVERT: s 9 ARG cc_start: 0.8653 (OUTLIER) cc_final: 0.7140 (mmp80) REVERT: s 222 TYR cc_start: 0.9265 (m-80) cc_final: 0.8943 (m-80) REVERT: t 60 GLU cc_start: 0.8209 (OUTLIER) cc_final: 0.7929 (tp30) REVERT: t 103 GLU cc_start: 0.7674 (tt0) cc_final: 0.7378 (tt0) REVERT: v 136 ARG cc_start: 0.8807 (OUTLIER) cc_final: 0.8331 (mtp85) REVERT: v 202 LEU cc_start: 0.9146 (OUTLIER) cc_final: 0.8838 (tp) REVERT: w 79 LYS cc_start: 0.7239 (mmmt) cc_final: 0.6926 (mmmt) REVERT: x 209 ILE cc_start: 0.7805 (OUTLIER) cc_final: 0.7594 (tp) REVERT: y 180 ARG cc_start: 0.8025 (ttp-110) cc_final: 0.7748 (mtp-110) REVERT: z 9 ARG cc_start: 0.8592 (OUTLIER) cc_final: 0.7437 (mmp80) REVERT: z 144 ASN cc_start: 0.8674 (m-40) cc_final: 0.8401 (m110) REVERT: z 180 ARG cc_start: 0.8046 (ttp-110) cc_final: 0.7736 (mtp-110) REVERT: z 223 ASP cc_start: 0.8479 (m-30) cc_final: 0.8231 (m-30) REVERT: 1 79 LYS cc_start: 0.7288 (mmmt) cc_final: 0.7056 (mmmt) REVERT: 1 175 ARG cc_start: 0.8196 (OUTLIER) cc_final: 0.7756 (ptp-170) REVERT: 1 180 ARG cc_start: 0.8114 (ttp-110) cc_final: 0.7861 (mtp-110) REVERT: 2 26 SER cc_start: 0.9245 (p) cc_final: 0.8935 (t) REVERT: 2 135 ASP cc_start: 0.8581 (OUTLIER) cc_final: 0.8121 (m-30) REVERT: 2 209 ILE cc_start: 0.7827 (OUTLIER) cc_final: 0.7576 (tp) REVERT: 4 101 GLU cc_start: 0.7649 (mt-10) cc_final: 0.6686 (mp0) REVERT: 4 117 LEU cc_start: 0.8218 (OUTLIER) cc_final: 0.7950 (tp) REVERT: 4 120 ASN cc_start: 0.8224 (t0) cc_final: 0.7840 (t0) REVERT: 4 142 ASN cc_start: 0.8441 (t0) cc_final: 0.8044 (t0) REVERT: 5 62 ASP cc_start: 0.7974 (OUTLIER) cc_final: 0.7626 (m-30) REVERT: 5 83 VAL cc_start: 0.9000 (OUTLIER) cc_final: 0.8784 (t) REVERT: 5 156 THR cc_start: 0.7047 (OUTLIER) cc_final: 0.6780 (p) REVERT: 6 13 SER cc_start: 0.0052 (OUTLIER) cc_final: -0.0155 (p) REVERT: 6 101 GLU cc_start: 0.7577 (mt-10) cc_final: 0.6600 (mp0) REVERT: 6 142 ASN cc_start: 0.8379 (t0) cc_final: 0.8120 (t0) REVERT: 6 201 ARG cc_start: 0.8623 (ttm170) cc_final: 0.8370 (ttm110) REVERT: 7 1 MET cc_start: 0.7926 (ttm) cc_final: 0.7281 (ttm) REVERT: 7 10 ASN cc_start: 0.8250 (OUTLIER) cc_final: 0.8032 (m110) REVERT: 7 77 ARG cc_start: 0.8461 (ttp-110) cc_final: 0.8077 (ttm110) REVERT: 8 83 VAL cc_start: 0.9073 (OUTLIER) cc_final: 0.8817 (t) REVERT: 8 88 LEU cc_start: 0.8644 (OUTLIER) cc_final: 0.8409 (tt) REVERT: 8 108 ASN cc_start: 0.8954 (m-40) cc_final: 0.8748 (m-40) REVERT: 8 112 ASN cc_start: 0.8735 (m110) cc_final: 0.8487 (m-40) REVERT: 8 120 ASN cc_start: 0.8229 (t0) cc_final: 0.7908 (t0) REVERT: 8 147 GLU cc_start: 0.8360 (OUTLIER) cc_final: 0.8106 (tt0) REVERT: 9 165 THR cc_start: 0.7493 (OUTLIER) cc_final: 0.7261 (t) REVERT: 9 180 ARG cc_start: 0.7972 (OUTLIER) cc_final: 0.7759 (mtp-110) REVERT: 0 165 THR cc_start: 0.7361 (OUTLIER) cc_final: 0.7111 (t) REVERT: 0A 13 SER cc_start: 0.0811 (OUTLIER) cc_final: 0.0567 (p) REVERT: 0A 120 ASN cc_start: 0.8169 (t0) cc_final: 0.7859 (t0) REVERT: 0A 165 THR cc_start: 0.7327 (OUTLIER) cc_final: 0.7099 (t) REVERT: 0C 101 GLU cc_start: 0.7482 (mt-10) cc_final: 0.6730 (mp0) REVERT: 0C 165 THR cc_start: 0.7395 (OUTLIER) cc_final: 0.7133 (t) REVERT: 0C 201 ARG cc_start: 0.8601 (OUTLIER) cc_final: 0.8240 (ttm110) REVERT: 0D 83 VAL cc_start: 0.8906 (OUTLIER) cc_final: 0.8678 (t) REVERT: 0D 88 LEU cc_start: 0.8504 (OUTLIER) cc_final: 0.8217 (tp) REVERT: 0D 120 ASN cc_start: 0.8283 (t0) cc_final: 0.7953 (t0) REVERT: 0D 165 THR cc_start: 0.7377 (OUTLIER) cc_final: 0.7136 (t) REVERT: 0E 1 MET cc_start: 0.7123 (ttt) cc_final: 0.6891 (ttt) REVERT: 0E 120 ASN cc_start: 0.8141 (t0) cc_final: 0.7908 (t0) REVERT: 0E 165 THR cc_start: 0.7652 (OUTLIER) cc_final: 0.7396 (t) REVERT: 0F 1 MET cc_start: 0.7829 (ttm) cc_final: 0.7503 (ttt) REVERT: 0F 83 VAL cc_start: 0.8920 (OUTLIER) cc_final: 0.8680 (t) REVERT: 0F 165 THR cc_start: 0.7315 (OUTLIER) cc_final: 0.7067 (t) REVERT: 0F 222 TYR cc_start: 0.8548 (m-80) cc_final: 0.8232 (m-80) REVERT: 0G 77 ARG cc_start: 0.8676 (ttm110) cc_final: 0.8310 (ttm110) REVERT: 0G 101 GLU cc_start: 0.7492 (mt-10) cc_final: 0.6750 (mp0) REVERT: 0G 112 ASN cc_start: 0.8785 (m110) cc_final: 0.8510 (m-40) REVERT: 0G 165 THR cc_start: 0.7419 (OUTLIER) cc_final: 0.7186 (t) outliers start: 609 outliers final: 359 residues processed: 1932 average time/residue: 1.5314 time to fit residues: 4192.2235 Evaluate side-chains 1770 residues out of total 11160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 432 poor density : 1338 time to evaluate : 8.882 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain J residue 60 GLU Chi-restraints excluded: chain J residue 80 VAL Chi-restraints excluded: chain J residue 88 LEU Chi-restraints excluded: chain J residue 111 SER Chi-restraints excluded: chain J residue 126 THR Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain J residue 229 CYS Chi-restraints excluded: chain K residue 10 ASN Chi-restraints excluded: chain K residue 53 LEU Chi-restraints excluded: chain K residue 60 GLU Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 66 VAL Chi-restraints excluded: chain K residue 101 GLU Chi-restraints excluded: chain K residue 124 THR Chi-restraints excluded: chain K residue 135 ASP Chi-restraints excluded: chain K residue 153 ASP Chi-restraints excluded: chain K residue 155 THR Chi-restraints excluded: chain K residue 165 THR Chi-restraints excluded: chain L residue 10 ASN Chi-restraints excluded: chain L residue 60 GLU Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 89 SER Chi-restraints excluded: chain L residue 124 THR Chi-restraints excluded: chain L residue 135 ASP Chi-restraints excluded: chain L residue 159 LEU Chi-restraints excluded: chain L residue 165 THR Chi-restraints excluded: chain M residue 10 ASN Chi-restraints excluded: chain M residue 25 GLU Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 70 LYS Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain M residue 94 ASN Chi-restraints excluded: chain M residue 105 SER Chi-restraints excluded: chain M residue 111 SER Chi-restraints excluded: chain M residue 153 ASP Chi-restraints excluded: chain M residue 155 THR Chi-restraints excluded: chain M residue 229 CYS Chi-restraints excluded: chain N residue 1 MET Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 80 VAL Chi-restraints excluded: chain N residue 82 VAL Chi-restraints excluded: chain N residue 94 ASN Chi-restraints excluded: chain N residue 101 GLU Chi-restraints excluded: chain N residue 105 SER Chi-restraints excluded: chain N residue 126 THR Chi-restraints excluded: chain N residue 135 ASP Chi-restraints excluded: chain N residue 153 ASP Chi-restraints excluded: chain N residue 155 THR Chi-restraints excluded: chain N residue 229 CYS Chi-restraints excluded: chain O residue 10 ASN Chi-restraints excluded: chain O residue 66 VAL Chi-restraints excluded: chain O residue 94 ASN Chi-restraints excluded: chain O residue 165 THR Chi-restraints excluded: chain O residue 229 CYS Chi-restraints excluded: chain P residue 10 ASN Chi-restraints excluded: chain P residue 64 VAL Chi-restraints excluded: chain P residue 80 VAL Chi-restraints excluded: chain P residue 82 VAL Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 135 ASP Chi-restraints excluded: chain P residue 155 THR Chi-restraints excluded: chain Q residue 10 ASN Chi-restraints excluded: chain Q residue 64 VAL Chi-restraints excluded: chain Q residue 73 ASN Chi-restraints excluded: chain Q residue 126 THR Chi-restraints excluded: chain Q residue 135 ASP Chi-restraints excluded: chain Q residue 175 ARG Chi-restraints excluded: chain Q residue 229 CYS Chi-restraints excluded: chain R residue 25 GLU Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 80 VAL Chi-restraints excluded: chain R residue 82 VAL Chi-restraints excluded: chain R residue 101 GLU Chi-restraints excluded: chain R residue 111 SER Chi-restraints excluded: chain R residue 153 ASP Chi-restraints excluded: chain R residue 155 THR Chi-restraints excluded: chain R residue 175 ARG Chi-restraints excluded: chain S residue 13 SER Chi-restraints excluded: chain S residue 23 CYS Chi-restraints excluded: chain S residue 89 SER Chi-restraints excluded: chain S residue 153 ASP Chi-restraints excluded: chain S residue 155 THR Chi-restraints excluded: chain T residue 64 VAL Chi-restraints excluded: chain T residue 82 VAL Chi-restraints excluded: chain T residue 124 THR Chi-restraints excluded: chain T residue 135 ASP Chi-restraints excluded: chain T residue 153 ASP Chi-restraints excluded: chain T residue 155 THR Chi-restraints excluded: chain T residue 159 LEU Chi-restraints excluded: chain T residue 165 THR Chi-restraints excluded: chain T residue 184 LEU Chi-restraints excluded: chain T residue 191 SER Chi-restraints excluded: chain T residue 229 CYS Chi-restraints excluded: chain U residue 10 ASN Chi-restraints excluded: chain U residue 33 GLU Chi-restraints excluded: chain U residue 60 GLU Chi-restraints excluded: chain U residue 82 VAL Chi-restraints excluded: chain U residue 89 SER Chi-restraints excluded: chain U residue 101 GLU Chi-restraints excluded: chain U residue 105 SER Chi-restraints excluded: chain U residue 135 ASP Chi-restraints excluded: chain U residue 142 ASN Chi-restraints excluded: chain U residue 155 THR Chi-restraints excluded: chain U residue 229 CYS Chi-restraints excluded: chain V residue 25 GLU Chi-restraints excluded: chain V residue 64 VAL Chi-restraints excluded: chain V residue 89 SER Chi-restraints excluded: chain V residue 135 ASP Chi-restraints excluded: chain V residue 142 ASN Chi-restraints excluded: chain V residue 229 CYS Chi-restraints excluded: chain W residue 66 VAL Chi-restraints excluded: chain W residue 101 GLU Chi-restraints excluded: chain W residue 105 SER Chi-restraints excluded: chain W residue 124 THR Chi-restraints excluded: chain W residue 155 THR Chi-restraints excluded: chain W residue 202 LEU Chi-restraints excluded: chain W residue 229 CYS Chi-restraints excluded: chain X residue 10 ASN Chi-restraints excluded: chain X residue 60 GLU Chi-restraints excluded: chain X residue 64 VAL Chi-restraints excluded: chain X residue 105 SER Chi-restraints excluded: chain X residue 111 SER Chi-restraints excluded: chain X residue 155 THR Chi-restraints excluded: chain X residue 165 THR Chi-restraints excluded: chain X residue 229 CYS Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 57 THR Chi-restraints excluded: chain Y residue 64 VAL Chi-restraints excluded: chain Y residue 82 VAL Chi-restraints excluded: chain Y residue 101 GLU Chi-restraints excluded: chain Y residue 117 LEU Chi-restraints excluded: chain Y residue 155 THR Chi-restraints excluded: chain Y residue 164 PHE Chi-restraints excluded: chain Y residue 181 THR Chi-restraints excluded: chain Y residue 191 SER Chi-restraints excluded: chain Y residue 209 ILE Chi-restraints excluded: chain Y residue 229 CYS Chi-restraints excluded: chain Z residue 64 VAL Chi-restraints excluded: chain Z residue 72 SER Chi-restraints excluded: chain Z residue 155 THR Chi-restraints excluded: chain Z residue 164 PHE Chi-restraints excluded: chain Z residue 191 SER Chi-restraints excluded: chain Z residue 209 ILE Chi-restraints excluded: chain Z residue 229 CYS Chi-restraints excluded: chain a residue 64 VAL Chi-restraints excluded: chain a residue 72 SER Chi-restraints excluded: chain a residue 117 LEU Chi-restraints excluded: chain a residue 164 PHE Chi-restraints excluded: chain a residue 209 ILE Chi-restraints excluded: chain a residue 229 CYS Chi-restraints excluded: chain b residue 13 SER Chi-restraints excluded: chain b residue 28 SER Chi-restraints excluded: chain b residue 57 THR Chi-restraints excluded: chain b residue 64 VAL Chi-restraints excluded: chain b residue 82 VAL Chi-restraints excluded: chain b residue 135 ASP Chi-restraints excluded: chain b residue 159 LEU Chi-restraints excluded: chain b residue 164 PHE Chi-restraints excluded: chain b residue 191 SER Chi-restraints excluded: chain b residue 209 ILE Chi-restraints excluded: chain b residue 229 CYS Chi-restraints excluded: chain c residue 6 VAL Chi-restraints excluded: chain c residue 57 THR Chi-restraints excluded: chain c residue 64 VAL Chi-restraints excluded: chain c residue 77 ARG Chi-restraints excluded: chain c residue 101 GLU Chi-restraints excluded: chain c residue 117 LEU Chi-restraints excluded: chain c residue 126 THR Chi-restraints excluded: chain c residue 130 LEU Chi-restraints excluded: chain c residue 135 ASP Chi-restraints excluded: chain c residue 155 THR Chi-restraints excluded: chain c residue 164 PHE Chi-restraints excluded: chain d residue 22 CYS Chi-restraints excluded: chain d residue 57 THR Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 72 SER Chi-restraints excluded: chain d residue 82 VAL Chi-restraints excluded: chain d residue 130 LEU Chi-restraints excluded: chain d residue 164 PHE Chi-restraints excluded: chain d residue 165 THR Chi-restraints excluded: chain d residue 191 SER Chi-restraints excluded: chain d residue 209 ILE Chi-restraints excluded: chain e residue 13 SER Chi-restraints excluded: chain e residue 57 THR Chi-restraints excluded: chain e residue 64 VAL Chi-restraints excluded: chain e residue 72 SER Chi-restraints excluded: chain e residue 77 ARG Chi-restraints excluded: chain e residue 135 ASP Chi-restraints excluded: chain e residue 155 THR Chi-restraints excluded: chain e residue 164 PHE Chi-restraints excluded: chain e residue 191 SER Chi-restraints excluded: chain f residue 6 VAL Chi-restraints excluded: chain f residue 13 SER Chi-restraints excluded: chain f residue 57 THR Chi-restraints excluded: chain f residue 64 VAL Chi-restraints excluded: chain f residue 72 SER Chi-restraints excluded: chain f residue 82 VAL Chi-restraints excluded: chain f residue 117 LEU Chi-restraints excluded: chain f residue 135 ASP Chi-restraints excluded: chain f residue 155 THR Chi-restraints excluded: chain f residue 164 PHE Chi-restraints excluded: chain f residue 225 SER Chi-restraints excluded: chain f residue 229 CYS Chi-restraints excluded: chain g residue 64 VAL Chi-restraints excluded: chain g residue 72 SER Chi-restraints excluded: chain g residue 77 ARG Chi-restraints excluded: chain g residue 126 THR Chi-restraints excluded: chain g residue 155 THR Chi-restraints excluded: chain g residue 164 PHE Chi-restraints excluded: chain g residue 191 SER Chi-restraints excluded: chain g residue 229 CYS Chi-restraints excluded: chain h residue 6 VAL Chi-restraints excluded: chain h residue 22 CYS Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 72 SER Chi-restraints excluded: chain h residue 155 THR Chi-restraints excluded: chain h residue 191 SER Chi-restraints excluded: chain h residue 209 ILE Chi-restraints excluded: chain h residue 229 CYS Chi-restraints excluded: chain i residue 22 CYS Chi-restraints excluded: chain i residue 64 VAL Chi-restraints excluded: chain i residue 72 SER Chi-restraints excluded: chain i residue 155 THR Chi-restraints excluded: chain i residue 164 PHE Chi-restraints excluded: chain i residue 165 THR Chi-restraints excluded: chain i residue 181 THR Chi-restraints excluded: chain i residue 191 SER Chi-restraints excluded: chain i residue 209 ILE Chi-restraints excluded: chain i residue 229 CYS Chi-restraints excluded: chain j residue 57 THR Chi-restraints excluded: chain j residue 64 VAL Chi-restraints excluded: chain j residue 82 VAL Chi-restraints excluded: chain j residue 101 GLU Chi-restraints excluded: chain j residue 136 ARG Chi-restraints excluded: chain j residue 155 THR Chi-restraints excluded: chain j residue 164 PHE Chi-restraints excluded: chain j residue 209 ILE Chi-restraints excluded: chain j residue 229 CYS Chi-restraints excluded: chain k residue 64 VAL Chi-restraints excluded: chain k residue 72 SER Chi-restraints excluded: chain k residue 130 LEU Chi-restraints excluded: chain k residue 135 ASP Chi-restraints excluded: chain k residue 164 PHE Chi-restraints excluded: chain k residue 209 ILE Chi-restraints excluded: chain k residue 229 CYS Chi-restraints excluded: chain l residue 6 VAL Chi-restraints excluded: chain l residue 23 CYS Chi-restraints excluded: chain l residue 72 SER Chi-restraints excluded: chain l residue 77 ARG Chi-restraints excluded: chain l residue 117 LEU Chi-restraints excluded: chain l residue 136 ARG Chi-restraints excluded: chain l residue 155 THR Chi-restraints excluded: chain l residue 164 PHE Chi-restraints excluded: chain l residue 165 THR Chi-restraints excluded: chain l residue 209 ILE Chi-restraints excluded: chain l residue 229 CYS Chi-restraints excluded: chain m residue 22 CYS Chi-restraints excluded: chain m residue 28 SER Chi-restraints excluded: chain m residue 39 VAL Chi-restraints excluded: chain m residue 64 VAL Chi-restraints excluded: chain m residue 117 LEU Chi-restraints excluded: chain m residue 124 THR Chi-restraints excluded: chain m residue 159 LEU Chi-restraints excluded: chain m residue 164 PHE Chi-restraints excluded: chain m residue 191 SER Chi-restraints excluded: chain m residue 229 CYS Chi-restraints excluded: chain n residue 64 VAL Chi-restraints excluded: chain n residue 126 THR Chi-restraints excluded: chain n residue 164 PHE Chi-restraints excluded: chain o residue 23 CYS Chi-restraints excluded: chain o residue 25 GLU Chi-restraints excluded: chain o residue 54 THR Chi-restraints excluded: chain o residue 64 VAL Chi-restraints excluded: chain o residue 209 ILE Chi-restraints excluded: chain o residue 221 CYS Chi-restraints excluded: chain p residue 132 THR Chi-restraints excluded: chain p residue 142 ASN Chi-restraints excluded: chain p residue 209 ILE Chi-restraints excluded: chain p residue 229 CYS Chi-restraints excluded: chain q residue 25 GLU Chi-restraints excluded: chain q residue 64 VAL Chi-restraints excluded: chain q residue 152 VAL Chi-restraints excluded: chain q residue 164 PHE Chi-restraints excluded: chain q residue 229 CYS Chi-restraints excluded: chain r residue 25 GLU Chi-restraints excluded: chain r residue 152 VAL Chi-restraints excluded: chain r residue 164 PHE Chi-restraints excluded: chain s residue 9 ARG Chi-restraints excluded: chain s residue 64 VAL Chi-restraints excluded: chain s residue 126 THR Chi-restraints excluded: chain s residue 164 PHE Chi-restraints excluded: chain t residue 57 THR Chi-restraints excluded: chain t residue 60 GLU Chi-restraints excluded: chain t residue 64 VAL Chi-restraints excluded: chain t residue 229 CYS Chi-restraints excluded: chain u residue 23 CYS Chi-restraints excluded: chain u residue 159 LEU Chi-restraints excluded: chain u residue 209 ILE Chi-restraints excluded: chain u residue 229 CYS Chi-restraints excluded: chain v residue 64 VAL Chi-restraints excluded: chain v residue 126 THR Chi-restraints excluded: chain v residue 136 ARG Chi-restraints excluded: chain v residue 159 LEU Chi-restraints excluded: chain v residue 164 PHE Chi-restraints excluded: chain v residue 202 LEU Chi-restraints excluded: chain v residue 229 CYS Chi-restraints excluded: chain w residue 23 CYS Chi-restraints excluded: chain w residue 64 VAL Chi-restraints excluded: chain w residue 164 PHE Chi-restraints excluded: chain w residue 229 CYS Chi-restraints excluded: chain x residue 64 VAL Chi-restraints excluded: chain x residue 126 THR Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 164 PHE Chi-restraints excluded: chain x residue 209 ILE Chi-restraints excluded: chain x residue 229 CYS Chi-restraints excluded: chain y residue 229 CYS Chi-restraints excluded: chain z residue 9 ARG Chi-restraints excluded: chain z residue 23 CYS Chi-restraints excluded: chain z residue 64 VAL Chi-restraints excluded: chain z residue 191 SER Chi-restraints excluded: chain z residue 229 CYS Chi-restraints excluded: chain 1 residue 64 VAL Chi-restraints excluded: chain 1 residue 152 VAL Chi-restraints excluded: chain 1 residue 175 ARG Chi-restraints excluded: chain 1 residue 209 ILE Chi-restraints excluded: chain 1 residue 229 CYS Chi-restraints excluded: chain 2 residue 135 ASP Chi-restraints excluded: chain 2 residue 155 THR Chi-restraints excluded: chain 2 residue 209 ILE Chi-restraints excluded: chain 2 residue 225 SER Chi-restraints excluded: chain 2 residue 229 CYS Chi-restraints excluded: chain 3 residue 6 VAL Chi-restraints excluded: chain 3 residue 23 CYS Chi-restraints excluded: chain 3 residue 73 ASN Chi-restraints excluded: chain 3 residue 82 VAL Chi-restraints excluded: chain 3 residue 101 GLU Chi-restraints excluded: chain 3 residue 191 SER Chi-restraints excluded: chain 4 residue 6 VAL Chi-restraints excluded: chain 4 residue 21 SER Chi-restraints excluded: chain 4 residue 83 VAL Chi-restraints excluded: chain 4 residue 117 LEU Chi-restraints excluded: chain 4 residue 165 THR Chi-restraints excluded: chain 4 residue 209 ILE Chi-restraints excluded: chain 4 residue 229 CYS Chi-restraints excluded: chain 5 residue 6 VAL Chi-restraints excluded: chain 5 residue 23 CYS Chi-restraints excluded: chain 5 residue 62 ASP Chi-restraints excluded: chain 5 residue 83 VAL Chi-restraints excluded: chain 5 residue 126 THR Chi-restraints excluded: chain 5 residue 156 THR Chi-restraints excluded: chain 5 residue 202 LEU Chi-restraints excluded: chain 6 residue 13 SER Chi-restraints excluded: chain 6 residue 21 SER Chi-restraints excluded: chain 6 residue 82 VAL Chi-restraints excluded: chain 6 residue 126 THR Chi-restraints excluded: chain 6 residue 165 THR Chi-restraints excluded: chain 6 residue 229 CYS Chi-restraints excluded: chain 7 residue 6 VAL Chi-restraints excluded: chain 7 residue 10 ASN Chi-restraints excluded: chain 7 residue 85 GLU Chi-restraints excluded: chain 7 residue 105 SER Chi-restraints excluded: chain 7 residue 126 THR Chi-restraints excluded: chain 7 residue 191 SER Chi-restraints excluded: chain 7 residue 202 LEU Chi-restraints excluded: chain 7 residue 229 CYS Chi-restraints excluded: chain 8 residue 13 SER Chi-restraints excluded: chain 8 residue 23 CYS Chi-restraints excluded: chain 8 residue 83 VAL Chi-restraints excluded: chain 8 residue 88 LEU Chi-restraints excluded: chain 8 residue 105 SER Chi-restraints excluded: chain 8 residue 147 GLU Chi-restraints excluded: chain 8 residue 155 THR Chi-restraints excluded: chain 8 residue 165 THR Chi-restraints excluded: chain 8 residue 229 CYS Chi-restraints excluded: chain 9 residue 117 LEU Chi-restraints excluded: chain 9 residue 165 THR Chi-restraints excluded: chain 9 residue 180 ARG Chi-restraints excluded: chain 9 residue 202 LEU Chi-restraints excluded: chain 9 residue 221 CYS Chi-restraints excluded: chain 9 residue 229 CYS Chi-restraints excluded: chain 0 residue 6 VAL Chi-restraints excluded: chain 0 residue 126 THR Chi-restraints excluded: chain 0 residue 165 THR Chi-restraints excluded: chain 0A residue 6 VAL Chi-restraints excluded: chain 0A residue 13 SER Chi-restraints excluded: chain 0A residue 23 CYS Chi-restraints excluded: chain 0A residue 62 ASP Chi-restraints excluded: chain 0A residue 105 SER Chi-restraints excluded: chain 0A residue 126 THR Chi-restraints excluded: chain 0A residue 165 THR Chi-restraints excluded: chain 0B residue 6 VAL Chi-restraints excluded: chain 0B residue 13 SER Chi-restraints excluded: chain 0B residue 21 SER Chi-restraints excluded: chain 0B residue 23 CYS Chi-restraints excluded: chain 0B residue 126 THR Chi-restraints excluded: chain 0B residue 165 THR Chi-restraints excluded: chain 0B residue 202 LEU Chi-restraints excluded: chain 0B residue 229 CYS Chi-restraints excluded: chain 0C residue 6 VAL Chi-restraints excluded: chain 0C residue 23 CYS Chi-restraints excluded: chain 0C residue 28 SER Chi-restraints excluded: chain 0C residue 126 THR Chi-restraints excluded: chain 0C residue 155 THR Chi-restraints excluded: chain 0C residue 165 THR Chi-restraints excluded: chain 0C residue 201 ARG Chi-restraints excluded: chain 0C residue 229 CYS Chi-restraints excluded: chain 0D residue 6 VAL Chi-restraints excluded: chain 0D residue 73 ASN Chi-restraints excluded: chain 0D residue 83 VAL Chi-restraints excluded: chain 0D residue 88 LEU Chi-restraints excluded: chain 0D residue 105 SER Chi-restraints excluded: chain 0D residue 126 THR Chi-restraints excluded: chain 0D residue 165 THR Chi-restraints excluded: chain 0D residue 229 CYS Chi-restraints excluded: chain 0E residue 21 SER Chi-restraints excluded: chain 0E residue 82 VAL Chi-restraints excluded: chain 0E residue 101 GLU Chi-restraints excluded: chain 0E residue 126 THR Chi-restraints excluded: chain 0E residue 165 THR Chi-restraints excluded: chain 0E residue 191 SER Chi-restraints excluded: chain 0E residue 229 CYS Chi-restraints excluded: chain 0F residue 6 VAL Chi-restraints excluded: chain 0F residue 21 SER Chi-restraints excluded: chain 0F residue 23 CYS Chi-restraints excluded: chain 0F residue 83 VAL Chi-restraints excluded: chain 0F residue 155 THR Chi-restraints excluded: chain 0F residue 165 THR Chi-restraints excluded: chain 0F residue 229 CYS Chi-restraints excluded: chain 0G residue 21 SER Chi-restraints excluded: chain 0G residue 165 THR Chi-restraints excluded: chain 0G residue 229 CYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1157 optimal weight: 8.9990 chunk 1218 optimal weight: 0.9990 chunk 1112 optimal weight: 9.9990 chunk 1185 optimal weight: 9.9990 chunk 713 optimal weight: 9.9990 chunk 516 optimal weight: 1.9990 chunk 930 optimal weight: 3.9990 chunk 363 optimal weight: 10.0000 chunk 1071 optimal weight: 10.0000 chunk 1121 optimal weight: 2.9990 chunk 1181 optimal weight: 3.9990 overall best weight: 2.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Sorry: Reduce crashed with command 'molprobity.reduce -quiet -trim -'. Dumping stdin to file 'reduce_failure.pdb'. Return code: -15 Dumping stderr: