Starting phenix.real_space_refine on Sun Mar 3 11:33:46 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6nut_0522/03_2024/6nut_0522.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6nut_0522/03_2024/6nut_0522.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6nut_0522/03_2024/6nut_0522.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6nut_0522/03_2024/6nut_0522.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6nut_0522/03_2024/6nut_0522.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6nut_0522/03_2024/6nut_0522.pdb" } resolution = 3.1 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= 0.002 sd= 0.011 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: 5 Type Number sf(0) Gaussians P 300 5.49 5 S 600 5.16 5 C 98150 2.51 5 N 28300 2.21 5 O 28800 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 118": "OE1" <-> "OE2" Residue "A TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 118": "OE1" <-> "OE2" Residue "B TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 118": "OE1" <-> "OE2" Residue "E TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 118": "OE1" <-> "OE2" Residue "G TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 118": "OE1" <-> "OE2" Residue "I TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 118": "OE1" <-> "OE2" Residue "K TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 118": "OE1" <-> "OE2" Residue "M TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 118": "OE1" <-> "OE2" Residue "O TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 118": "OE1" <-> "OE2" Residue "Q TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 118": "OE1" <-> "OE2" Residue "S TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 118": "OE1" <-> "OE2" Residue "U TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 118": "OE1" <-> "OE2" Residue "W TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 118": "OE1" <-> "OE2" Residue "Y TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 118": "OE1" <-> "OE2" Residue "0 TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 118": "OE1" <-> "OE2" Residue "2 TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 118": "OE1" <-> "OE2" Residue "4 TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 118": "OE1" <-> "OE2" Residue "6 TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 118": "OE1" <-> "OE2" Residue "8 TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 118": "OE1" <-> "OE2" Residue "a TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 118": "OE1" <-> "OE2" Residue "c TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 118": "OE1" <-> "OE2" Residue "e TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 118": "OE1" <-> "OE2" Residue "g TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 118": "OE1" <-> "OE2" Residue "i TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 118": "OE1" <-> "OE2" Residue "k TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 118": "OE1" <-> "OE2" Residue "m TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 118": "OE1" <-> "OE2" Residue "o TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 118": "OE1" <-> "OE2" Residue "q TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 118": "OE1" <-> "OE2" Residue "s TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 118": "OE1" <-> "OE2" Residue "u TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 118": "OE1" <-> "OE2" Residue "w TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y GLU 118": "OE1" <-> "OE2" Residue "y TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA GLU 118": "OE1" <-> "OE2" Residue "AA TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC GLU 118": "OE1" <-> "OE2" Residue "AC TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE GLU 118": "OE1" <-> "OE2" Residue "AE TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG GLU 118": "OE1" <-> "OE2" Residue "AG TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI GLU 118": "OE1" <-> "OE2" Residue "AI TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK GLU 118": "OE1" <-> "OE2" Residue "AK TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AM TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AM TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AM PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AM PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AM PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AM TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AM GLU 118": "OE1" <-> "OE2" Residue "AM TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AM PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AM TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AM PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AM PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO GLU 118": "OE1" <-> "OE2" Residue "AO TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AQ TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AQ TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AQ PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AQ PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AQ PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AQ TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AQ GLU 118": "OE1" <-> "OE2" Residue "AQ TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AQ PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AQ TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AQ PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AQ PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AS TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AS TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AS PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AS PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AS PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AS TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AS GLU 118": "OE1" <-> "OE2" Residue "AS TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AS PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AS TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AS PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AS PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU GLU 118": "OE1" <-> "OE2" Residue "AU TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AW TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AW TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AW PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AW PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AW PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AW TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AW GLU 118": "OE1" <-> "OE2" Residue "AW TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AW PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AW TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AW PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AW PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AY TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AY TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AY PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AY PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AY PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AY TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AY GLU 118": "OE1" <-> "OE2" Residue "AY TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AY PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AY TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AY PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AY PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A0 TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A0 TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A0 PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A0 PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A0 PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A0 TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A0 GLU 118": "OE1" <-> "OE2" Residue "A0 TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A0 PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A0 TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A0 PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A0 PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 GLU 118": "OE1" <-> "OE2" Residue "A2 TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A4 TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A4 TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A4 PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A4 PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A4 PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A4 TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A4 GLU 118": "OE1" <-> "OE2" Residue "A4 TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A4 PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A4 TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A4 PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A4 PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A6 TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A6 TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A6 PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A6 PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A6 PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A6 TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A6 GLU 118": "OE1" <-> "OE2" Residue "A6 TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A6 PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A6 TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A6 PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A6 PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A8 TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A8 TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A8 PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A8 PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A8 PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A8 TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A8 GLU 118": "OE1" <-> "OE2" Residue "A8 TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A8 PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A8 TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A8 PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A8 PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA GLU 118": "OE1" <-> "OE2" Residue "BA TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.39s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 156150 Number of models: 1 Model: "" Number of chains: 100 Chain: "A" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "D" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "B" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "C" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "E" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "F" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "G" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "H" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "I" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "J" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "K" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "L" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "M" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "N" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "O" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "P" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "Q" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "R" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "S" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "T" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "U" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "V" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "W" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "X" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "Y" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "Z" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "0" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "1" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "2" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "3" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "4" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "5" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "6" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "7" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "8" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "9" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "a" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "b" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "c" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "d" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "e" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "f" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "g" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "h" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "i" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "j" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "k" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "l" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "m" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "n" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "o" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "p" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "q" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "r" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "s" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "t" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "u" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "v" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "w" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "x" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "y" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "z" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "AA" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "AB" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "AC" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "AD" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "AE" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "AF" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "AG" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "AH" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "AI" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "AJ" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "AK" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "AL" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "AM" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "AN" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "AO" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "AP" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "AQ" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "AR" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "AS" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "AT" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "AU" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "AV" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "AW" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "AX" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "AY" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "AZ" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "A0" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "A1" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "A2" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "A3" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "A4" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "A5" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "A6" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "A7" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "A8" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "A9" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "BA" Number of atoms: 2991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2991 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 2 Chain: "BB" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 132 Classifications: {'RNA': 6} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Time building chain proxies: 60.19, per 1000 atoms: 0.39 Number of scatterers: 156150 At special positions: 0 Unit cell: (295.55, 295.55, 232.3, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 600 16.00 P 300 15.00 O 28800 8.00 N 28300 7.00 C 98150 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 50.78 Conformation dependent library (CDL) restraints added in 20.3 seconds 37300 Ramachandran restraints generated. 18650 Oldfield, 0 Emsley, 18650 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 35400 Finding SS restraints... Secondary structure from input PDB file: 1300 helices and 100 sheets defined 75.7% alpha, 4.2% beta 0 base pairs and 150 stacking pairs defined. Time for finding SS restraints: 38.68 Creating SS restraints... Processing helix chain 'A' and resid 22 through 27 Processing helix chain 'A' and resid 48 through 62 Processing helix chain 'A' and resid 66 through 68 No H-bonds generated for 'chain 'A' and resid 66 through 68' Processing helix chain 'A' and resid 69 through 84 Processing helix chain 'A' and resid 86 through 91 Processing helix chain 'A' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLY A 101 " --> pdb=" O LYS A 97 " (cutoff:3.500A) Processing helix chain 'A' and resid 116 through 120 Processing helix chain 'A' and resid 128 through 136 Processing helix chain 'A' and resid 146 through 156 Processing helix chain 'A' and resid 160 through 163 Processing helix chain 'A' and resid 164 through 182 Processing helix chain 'A' and resid 188 through 192 Processing helix chain 'A' and resid 193 through 207 removed outlier: 3.605A pdb=" N VAL A 199 " --> pdb=" O GLY A 195 " (cutoff:3.500A) Processing helix chain 'A' and resid 207 through 221 removed outlier: 3.500A pdb=" N LYS A 211 " --> pdb=" O ASN A 207 " (cutoff:3.500A) Processing helix chain 'A' and resid 226 through 238 Processing helix chain 'A' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEU A 251 " --> pdb=" O VAL A 247 " (cutoff:3.500A) Processing helix chain 'A' and resid 266 through 269 Processing helix chain 'A' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN A 275 " --> pdb=" O ALA A 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLU A 276 " --> pdb=" O LYS A 272 " (cutoff:3.500A) Processing helix chain 'A' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLU A 292 " --> pdb=" O LYS A 289 " (cutoff:3.500A) Proline residue: A 295 - end of helix Processing helix chain 'A' and resid 304 through 308 Processing helix chain 'A' and resid 309 through 312 Processing helix chain 'A' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALA A 318 " --> pdb=" O PRO A 314 " (cutoff:3.500A) Processing helix chain 'A' and resid 330 through 334 Processing helix chain 'A' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLN A 342 " --> pdb=" O GLU A 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU A 343 " --> pdb=" O GLN A 339 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU A 363 " --> pdb=" O GLU A 359 " (cutoff:3.500A) Processing helix chain 'A' and resid 364 through 366 No H-bonds generated for 'chain 'A' and resid 364 through 366' Processing helix chain 'A' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILE A 375 " --> pdb=" O GLN A 371 " (cutoff:3.500A) Processing helix chain 'B' and resid 22 through 27 Processing helix chain 'B' and resid 48 through 62 Processing helix chain 'B' and resid 66 through 68 No H-bonds generated for 'chain 'B' and resid 66 through 68' Processing helix chain 'B' and resid 69 through 84 Processing helix chain 'B' and resid 86 through 91 Processing helix chain 'B' and resid 93 through 101 removed outlier: 3.602A pdb=" N GLY B 101 " --> pdb=" O LYS B 97 " (cutoff:3.500A) Processing helix chain 'B' and resid 116 through 120 Processing helix chain 'B' and resid 128 through 136 Processing helix chain 'B' and resid 146 through 156 Processing helix chain 'B' and resid 160 through 163 Processing helix chain 'B' and resid 164 through 182 Processing helix chain 'B' and resid 188 through 192 Processing helix chain 'B' and resid 193 through 207 removed outlier: 3.604A pdb=" N VAL B 199 " --> pdb=" O GLY B 195 " (cutoff:3.500A) Processing helix chain 'B' and resid 207 through 221 removed outlier: 3.500A pdb=" N LYS B 211 " --> pdb=" O ASN B 207 " (cutoff:3.500A) Processing helix chain 'B' and resid 226 through 238 Processing helix chain 'B' and resid 245 through 254 removed outlier: 3.749A pdb=" N LEU B 251 " --> pdb=" O VAL B 247 " (cutoff:3.500A) Processing helix chain 'B' and resid 266 through 269 Processing helix chain 'B' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN B 275 " --> pdb=" O ALA B 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLU B 276 " --> pdb=" O LYS B 272 " (cutoff:3.500A) Processing helix chain 'B' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLU B 292 " --> pdb=" O LYS B 289 " (cutoff:3.500A) Proline residue: B 295 - end of helix Processing helix chain 'B' and resid 304 through 308 Processing helix chain 'B' and resid 309 through 312 Processing helix chain 'B' and resid 313 through 325 removed outlier: 3.501A pdb=" N ALA B 318 " --> pdb=" O PRO B 314 " (cutoff:3.500A) Processing helix chain 'B' and resid 330 through 334 Processing helix chain 'B' and resid 337 through 363 removed outlier: 4.377A pdb=" N GLN B 342 " --> pdb=" O GLU B 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU B 343 " --> pdb=" O GLN B 339 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU B 363 " --> pdb=" O GLU B 359 " (cutoff:3.500A) Processing helix chain 'B' and resid 364 through 366 No H-bonds generated for 'chain 'B' and resid 364 through 366' Processing helix chain 'B' and resid 370 through 406 removed outlier: 3.530A pdb=" N ILE B 375 " --> pdb=" O GLN B 371 " (cutoff:3.500A) Processing helix chain 'E' and resid 22 through 27 Processing helix chain 'E' and resid 48 through 62 Processing helix chain 'E' and resid 66 through 68 No H-bonds generated for 'chain 'E' and resid 66 through 68' Processing helix chain 'E' and resid 69 through 84 Processing helix chain 'E' and resid 86 through 91 Processing helix chain 'E' and resid 93 through 101 removed outlier: 3.602A pdb=" N GLY E 101 " --> pdb=" O LYS E 97 " (cutoff:3.500A) Processing helix chain 'E' and resid 116 through 120 Processing helix chain 'E' and resid 128 through 136 Processing helix chain 'E' and resid 146 through 156 Processing helix chain 'E' and resid 160 through 163 Processing helix chain 'E' and resid 164 through 182 Processing helix chain 'E' and resid 188 through 192 Processing helix chain 'E' and resid 193 through 207 removed outlier: 3.605A pdb=" N VAL E 199 " --> pdb=" O GLY E 195 " (cutoff:3.500A) Processing helix chain 'E' and resid 207 through 221 removed outlier: 3.500A pdb=" N LYS E 211 " --> pdb=" O ASN E 207 " (cutoff:3.500A) Processing helix chain 'E' and resid 226 through 238 Processing helix chain 'E' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEU E 251 " --> pdb=" O VAL E 247 " (cutoff:3.500A) Processing helix chain 'E' and resid 266 through 269 Processing helix chain 'E' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN E 275 " --> pdb=" O ALA E 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLU E 276 " --> pdb=" O LYS E 272 " (cutoff:3.500A) Processing helix chain 'E' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLU E 292 " --> pdb=" O LYS E 289 " (cutoff:3.500A) Proline residue: E 295 - end of helix Processing helix chain 'E' and resid 304 through 308 Processing helix chain 'E' and resid 309 through 312 Processing helix chain 'E' and resid 313 through 325 removed outlier: 3.503A pdb=" N ALA E 318 " --> pdb=" O PRO E 314 " (cutoff:3.500A) Processing helix chain 'E' and resid 330 through 334 Processing helix chain 'E' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLN E 342 " --> pdb=" O GLU E 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU E 343 " --> pdb=" O GLN E 339 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU E 363 " --> pdb=" O GLU E 359 " (cutoff:3.500A) Processing helix chain 'E' and resid 364 through 366 No H-bonds generated for 'chain 'E' and resid 364 through 366' Processing helix chain 'E' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILE E 375 " --> pdb=" O GLN E 371 " (cutoff:3.500A) Processing helix chain 'G' and resid 22 through 27 Processing helix chain 'G' and resid 48 through 62 Processing helix chain 'G' and resid 66 through 68 No H-bonds generated for 'chain 'G' and resid 66 through 68' Processing helix chain 'G' and resid 69 through 84 Processing helix chain 'G' and resid 86 through 91 Processing helix chain 'G' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLY G 101 " --> pdb=" O LYS G 97 " (cutoff:3.500A) Processing helix chain 'G' and resid 116 through 120 Processing helix chain 'G' and resid 128 through 136 Processing helix chain 'G' and resid 146 through 156 Processing helix chain 'G' and resid 160 through 163 Processing helix chain 'G' and resid 164 through 182 Processing helix chain 'G' and resid 188 through 192 Processing helix chain 'G' and resid 193 through 207 removed outlier: 3.605A pdb=" N VAL G 199 " --> pdb=" O GLY G 195 " (cutoff:3.500A) Processing helix chain 'G' and resid 207 through 221 removed outlier: 3.501A pdb=" N LYS G 211 " --> pdb=" O ASN G 207 " (cutoff:3.500A) Processing helix chain 'G' and resid 226 through 238 Processing helix chain 'G' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEU G 251 " --> pdb=" O VAL G 247 " (cutoff:3.500A) Processing helix chain 'G' and resid 266 through 269 Processing helix chain 'G' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN G 275 " --> pdb=" O ALA G 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLU G 276 " --> pdb=" O LYS G 272 " (cutoff:3.500A) Processing helix chain 'G' and resid 289 through 297 removed outlier: 6.806A pdb=" N GLU G 292 " --> pdb=" O LYS G 289 " (cutoff:3.500A) Proline residue: G 295 - end of helix Processing helix chain 'G' and resid 304 through 308 Processing helix chain 'G' and resid 309 through 312 Processing helix chain 'G' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALA G 318 " --> pdb=" O PRO G 314 " (cutoff:3.500A) Processing helix chain 'G' and resid 330 through 334 Processing helix chain 'G' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLN G 342 " --> pdb=" O GLU G 338 " (cutoff:3.500A) removed outlier: 5.099A pdb=" N LEU G 343 " --> pdb=" O GLN G 339 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU G 363 " --> pdb=" O GLU G 359 " (cutoff:3.500A) Processing helix chain 'G' and resid 364 through 366 No H-bonds generated for 'chain 'G' and resid 364 through 366' Processing helix chain 'G' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILE G 375 " --> pdb=" O GLN G 371 " (cutoff:3.500A) Processing helix chain 'I' and resid 22 through 27 Processing helix chain 'I' and resid 48 through 62 Processing helix chain 'I' and resid 66 through 68 No H-bonds generated for 'chain 'I' and resid 66 through 68' Processing helix chain 'I' and resid 69 through 84 Processing helix chain 'I' and resid 86 through 91 Processing helix chain 'I' and resid 93 through 101 removed outlier: 3.602A pdb=" N GLY I 101 " --> pdb=" O LYS I 97 " (cutoff:3.500A) Processing helix chain 'I' and resid 116 through 120 Processing helix chain 'I' and resid 128 through 136 Processing helix chain 'I' and resid 146 through 156 Processing helix chain 'I' and resid 160 through 163 Processing helix chain 'I' and resid 164 through 182 Processing helix chain 'I' and resid 188 through 192 Processing helix chain 'I' and resid 193 through 207 removed outlier: 3.605A pdb=" N VAL I 199 " --> pdb=" O GLY I 195 " (cutoff:3.500A) Processing helix chain 'I' and resid 207 through 221 removed outlier: 3.501A pdb=" N LYS I 211 " --> pdb=" O ASN I 207 " (cutoff:3.500A) Processing helix chain 'I' and resid 226 through 238 Processing helix chain 'I' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEU I 251 " --> pdb=" O VAL I 247 " (cutoff:3.500A) Processing helix chain 'I' and resid 266 through 269 Processing helix chain 'I' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN I 275 " --> pdb=" O ALA I 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLU I 276 " --> pdb=" O LYS I 272 " (cutoff:3.500A) Processing helix chain 'I' and resid 289 through 297 removed outlier: 6.806A pdb=" N GLU I 292 " --> pdb=" O LYS I 289 " (cutoff:3.500A) Proline residue: I 295 - end of helix Processing helix chain 'I' and resid 304 through 308 Processing helix chain 'I' and resid 309 through 312 Processing helix chain 'I' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALA I 318 " --> pdb=" O PRO I 314 " (cutoff:3.500A) Processing helix chain 'I' and resid 330 through 334 Processing helix chain 'I' and resid 337 through 363 removed outlier: 4.377A pdb=" N GLN I 342 " --> pdb=" O GLU I 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU I 343 " --> pdb=" O GLN I 339 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU I 363 " --> pdb=" O GLU I 359 " (cutoff:3.500A) Processing helix chain 'I' and resid 364 through 366 No H-bonds generated for 'chain 'I' and resid 364 through 366' Processing helix chain 'I' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILE I 375 " --> pdb=" O GLN I 371 " (cutoff:3.500A) Processing helix chain 'K' and resid 22 through 27 Processing helix chain 'K' and resid 48 through 62 Processing helix chain 'K' and resid 66 through 68 No H-bonds generated for 'chain 'K' and resid 66 through 68' Processing helix chain 'K' and resid 69 through 84 Processing helix chain 'K' and resid 86 through 91 Processing helix chain 'K' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLY K 101 " --> pdb=" O LYS K 97 " (cutoff:3.500A) Processing helix chain 'K' and resid 116 through 120 Processing helix chain 'K' and resid 128 through 136 Processing helix chain 'K' and resid 146 through 156 Processing helix chain 'K' and resid 160 through 163 Processing helix chain 'K' and resid 164 through 182 Processing helix chain 'K' and resid 188 through 192 Processing helix chain 'K' and resid 193 through 207 removed outlier: 3.605A pdb=" N VAL K 199 " --> pdb=" O GLY K 195 " (cutoff:3.500A) Processing helix chain 'K' and resid 207 through 221 Processing helix chain 'K' and resid 226 through 238 Processing helix chain 'K' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEU K 251 " --> pdb=" O VAL K 247 " (cutoff:3.500A) Processing helix chain 'K' and resid 266 through 269 Processing helix chain 'K' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN K 275 " --> pdb=" O ALA K 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLU K 276 " --> pdb=" O LYS K 272 " (cutoff:3.500A) Processing helix chain 'K' and resid 289 through 297 removed outlier: 6.804A pdb=" N GLU K 292 " --> pdb=" O LYS K 289 " (cutoff:3.500A) Proline residue: K 295 - end of helix Processing helix chain 'K' and resid 304 through 308 Processing helix chain 'K' and resid 309 through 312 Processing helix chain 'K' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALA K 318 " --> pdb=" O PRO K 314 " (cutoff:3.500A) Processing helix chain 'K' and resid 330 through 334 Processing helix chain 'K' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLN K 342 " --> pdb=" O GLU K 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU K 343 " --> pdb=" O GLN K 339 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU K 363 " --> pdb=" O GLU K 359 " (cutoff:3.500A) Processing helix chain 'K' and resid 364 through 366 No H-bonds generated for 'chain 'K' and resid 364 through 366' Processing helix chain 'K' and resid 370 through 406 removed outlier: 3.532A pdb=" N ILE K 375 " --> pdb=" O GLN K 371 " (cutoff:3.500A) Processing helix chain 'M' and resid 22 through 27 Processing helix chain 'M' and resid 48 through 62 Processing helix chain 'M' and resid 66 through 68 No H-bonds generated for 'chain 'M' and resid 66 through 68' Processing helix chain 'M' and resid 69 through 84 Processing helix chain 'M' and resid 86 through 91 Processing helix chain 'M' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLY M 101 " --> pdb=" O LYS M 97 " (cutoff:3.500A) Processing helix chain 'M' and resid 116 through 120 Processing helix chain 'M' and resid 128 through 136 Processing helix chain 'M' and resid 146 through 156 Processing helix chain 'M' and resid 160 through 163 Processing helix chain 'M' and resid 164 through 182 Processing helix chain 'M' and resid 188 through 192 Processing helix chain 'M' and resid 193 through 207 removed outlier: 3.604A pdb=" N VAL M 199 " --> pdb=" O GLY M 195 " (cutoff:3.500A) Processing helix chain 'M' and resid 207 through 221 removed outlier: 3.501A pdb=" N LYS M 211 " --> pdb=" O ASN M 207 " (cutoff:3.500A) Processing helix chain 'M' and resid 226 through 238 Processing helix chain 'M' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEU M 251 " --> pdb=" O VAL M 247 " (cutoff:3.500A) Processing helix chain 'M' and resid 266 through 269 Processing helix chain 'M' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN M 275 " --> pdb=" O ALA M 271 " (cutoff:3.500A) removed outlier: 5.214A pdb=" N GLU M 276 " --> pdb=" O LYS M 272 " (cutoff:3.500A) Processing helix chain 'M' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLU M 292 " --> pdb=" O LYS M 289 " (cutoff:3.500A) Proline residue: M 295 - end of helix Processing helix chain 'M' and resid 304 through 308 Processing helix chain 'M' and resid 309 through 312 Processing helix chain 'M' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALA M 318 " --> pdb=" O PRO M 314 " (cutoff:3.500A) Processing helix chain 'M' and resid 330 through 334 Processing helix chain 'M' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLN M 342 " --> pdb=" O GLU M 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU M 343 " --> pdb=" O GLN M 339 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU M 363 " --> pdb=" O GLU M 359 " (cutoff:3.500A) Processing helix chain 'M' and resid 364 through 366 No H-bonds generated for 'chain 'M' and resid 364 through 366' Processing helix chain 'M' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILE M 375 " --> pdb=" O GLN M 371 " (cutoff:3.500A) Processing helix chain 'O' and resid 22 through 27 Processing helix chain 'O' and resid 48 through 62 Processing helix chain 'O' and resid 66 through 68 No H-bonds generated for 'chain 'O' and resid 66 through 68' Processing helix chain 'O' and resid 69 through 84 Processing helix chain 'O' and resid 86 through 91 Processing helix chain 'O' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLY O 101 " --> pdb=" O LYS O 97 " (cutoff:3.500A) Processing helix chain 'O' and resid 116 through 120 Processing helix chain 'O' and resid 128 through 136 Processing helix chain 'O' and resid 146 through 156 Processing helix chain 'O' and resid 160 through 163 Processing helix chain 'O' and resid 164 through 182 Processing helix chain 'O' and resid 188 through 192 Processing helix chain 'O' and resid 193 through 207 removed outlier: 3.605A pdb=" N VAL O 199 " --> pdb=" O GLY O 195 " (cutoff:3.500A) Processing helix chain 'O' and resid 207 through 221 Processing helix chain 'O' and resid 226 through 238 Processing helix chain 'O' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEU O 251 " --> pdb=" O VAL O 247 " (cutoff:3.500A) Processing helix chain 'O' and resid 266 through 269 Processing helix chain 'O' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN O 275 " --> pdb=" O ALA O 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLU O 276 " --> pdb=" O LYS O 272 " (cutoff:3.500A) Processing helix chain 'O' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLU O 292 " --> pdb=" O LYS O 289 " (cutoff:3.500A) Proline residue: O 295 - end of helix Processing helix chain 'O' and resid 304 through 308 Processing helix chain 'O' and resid 309 through 312 Processing helix chain 'O' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALA O 318 " --> pdb=" O PRO O 314 " (cutoff:3.500A) Processing helix chain 'O' and resid 330 through 334 Processing helix chain 'O' and resid 337 through 363 removed outlier: 4.377A pdb=" N GLN O 342 " --> pdb=" O GLU O 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU O 343 " --> pdb=" O GLN O 339 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU O 363 " --> pdb=" O GLU O 359 " (cutoff:3.500A) Processing helix chain 'O' and resid 364 through 366 No H-bonds generated for 'chain 'O' and resid 364 through 366' Processing helix chain 'O' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILE O 375 " --> pdb=" O GLN O 371 " (cutoff:3.500A) Processing helix chain 'Q' and resid 22 through 27 Processing helix chain 'Q' and resid 48 through 62 Processing helix chain 'Q' and resid 66 through 68 No H-bonds generated for 'chain 'Q' and resid 66 through 68' Processing helix chain 'Q' and resid 69 through 84 Processing helix chain 'Q' and resid 86 through 91 Processing helix chain 'Q' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLY Q 101 " --> pdb=" O LYS Q 97 " (cutoff:3.500A) Processing helix chain 'Q' and resid 116 through 120 Processing helix chain 'Q' and resid 128 through 136 Processing helix chain 'Q' and resid 146 through 156 Processing helix chain 'Q' and resid 160 through 163 Processing helix chain 'Q' and resid 164 through 182 Processing helix chain 'Q' and resid 188 through 192 Processing helix chain 'Q' and resid 193 through 207 removed outlier: 3.605A pdb=" N VAL Q 199 " --> pdb=" O GLY Q 195 " (cutoff:3.500A) Processing helix chain 'Q' and resid 207 through 221 removed outlier: 3.501A pdb=" N LYS Q 211 " --> pdb=" O ASN Q 207 " (cutoff:3.500A) Processing helix chain 'Q' and resid 226 through 238 Processing helix chain 'Q' and resid 245 through 254 removed outlier: 3.749A pdb=" N LEU Q 251 " --> pdb=" O VAL Q 247 " (cutoff:3.500A) Processing helix chain 'Q' and resid 266 through 269 Processing helix chain 'Q' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN Q 275 " --> pdb=" O ALA Q 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLU Q 276 " --> pdb=" O LYS Q 272 " (cutoff:3.500A) Processing helix chain 'Q' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLU Q 292 " --> pdb=" O LYS Q 289 " (cutoff:3.500A) Proline residue: Q 295 - end of helix Processing helix chain 'Q' and resid 304 through 308 Processing helix chain 'Q' and resid 309 through 312 Processing helix chain 'Q' and resid 313 through 325 removed outlier: 3.501A pdb=" N ALA Q 318 " --> pdb=" O PRO Q 314 " (cutoff:3.500A) Processing helix chain 'Q' and resid 330 through 334 Processing helix chain 'Q' and resid 337 through 363 removed outlier: 4.377A pdb=" N GLN Q 342 " --> pdb=" O GLU Q 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU Q 343 " --> pdb=" O GLN Q 339 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU Q 363 " --> pdb=" O GLU Q 359 " (cutoff:3.500A) Processing helix chain 'Q' and resid 364 through 366 No H-bonds generated for 'chain 'Q' and resid 364 through 366' Processing helix chain 'Q' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILE Q 375 " --> pdb=" O GLN Q 371 " (cutoff:3.500A) Processing helix chain 'S' and resid 22 through 27 Processing helix chain 'S' and resid 48 through 62 Processing helix chain 'S' and resid 66 through 68 No H-bonds generated for 'chain 'S' and resid 66 through 68' Processing helix chain 'S' and resid 69 through 84 Processing helix chain 'S' and resid 86 through 91 Processing helix chain 'S' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLY S 101 " --> pdb=" O LYS S 97 " (cutoff:3.500A) Processing helix chain 'S' and resid 116 through 120 Processing helix chain 'S' and resid 128 through 136 Processing helix chain 'S' and resid 146 through 156 Processing helix chain 'S' and resid 160 through 163 Processing helix chain 'S' and resid 164 through 182 Processing helix chain 'S' and resid 188 through 192 Processing helix chain 'S' and resid 193 through 207 removed outlier: 3.606A pdb=" N VAL S 199 " --> pdb=" O GLY S 195 " (cutoff:3.500A) Processing helix chain 'S' and resid 207 through 221 removed outlier: 3.501A pdb=" N LYS S 211 " --> pdb=" O ASN S 207 " (cutoff:3.500A) Processing helix chain 'S' and resid 226 through 238 Processing helix chain 'S' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEU S 251 " --> pdb=" O VAL S 247 " (cutoff:3.500A) Processing helix chain 'S' and resid 266 through 269 Processing helix chain 'S' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN S 275 " --> pdb=" O ALA S 271 " (cutoff:3.500A) removed outlier: 5.214A pdb=" N GLU S 276 " --> pdb=" O LYS S 272 " (cutoff:3.500A) Processing helix chain 'S' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLU S 292 " --> pdb=" O LYS S 289 " (cutoff:3.500A) Proline residue: S 295 - end of helix Processing helix chain 'S' and resid 304 through 308 Processing helix chain 'S' and resid 309 through 312 Processing helix chain 'S' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALA S 318 " --> pdb=" O PRO S 314 " (cutoff:3.500A) Processing helix chain 'S' and resid 330 through 334 Processing helix chain 'S' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLN S 342 " --> pdb=" O GLU S 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU S 343 " --> pdb=" O GLN S 339 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU S 363 " --> pdb=" O GLU S 359 " (cutoff:3.500A) Processing helix chain 'S' and resid 364 through 366 No H-bonds generated for 'chain 'S' and resid 364 through 366' Processing helix chain 'S' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILE S 375 " --> pdb=" O GLN S 371 " (cutoff:3.500A) Processing helix chain 'U' and resid 22 through 27 Processing helix chain 'U' and resid 48 through 62 Processing helix chain 'U' and resid 66 through 68 No H-bonds generated for 'chain 'U' and resid 66 through 68' Processing helix chain 'U' and resid 69 through 84 Processing helix chain 'U' and resid 86 through 91 Processing helix chain 'U' and resid 93 through 101 removed outlier: 3.602A pdb=" N GLY U 101 " --> pdb=" O LYS U 97 " (cutoff:3.500A) Processing helix chain 'U' and resid 116 through 120 Processing helix chain 'U' and resid 128 through 136 Processing helix chain 'U' and resid 146 through 156 Processing helix chain 'U' and resid 160 through 163 Processing helix chain 'U' and resid 164 through 182 Processing helix chain 'U' and resid 188 through 192 Processing helix chain 'U' and resid 193 through 207 removed outlier: 3.604A pdb=" N VAL U 199 " --> pdb=" O GLY U 195 " (cutoff:3.500A) Processing helix chain 'U' and resid 207 through 221 removed outlier: 3.501A pdb=" N LYS U 211 " --> pdb=" O ASN U 207 " (cutoff:3.500A) Processing helix chain 'U' and resid 226 through 238 Processing helix chain 'U' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEU U 251 " --> pdb=" O VAL U 247 " (cutoff:3.500A) Processing helix chain 'U' and resid 266 through 269 Processing helix chain 'U' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN U 275 " --> pdb=" O ALA U 271 " (cutoff:3.500A) removed outlier: 5.214A pdb=" N GLU U 276 " --> pdb=" O LYS U 272 " (cutoff:3.500A) Processing helix chain 'U' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLU U 292 " --> pdb=" O LYS U 289 " (cutoff:3.500A) Proline residue: U 295 - end of helix Processing helix chain 'U' and resid 304 through 308 Processing helix chain 'U' and resid 309 through 312 Processing helix chain 'U' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALA U 318 " --> pdb=" O PRO U 314 " (cutoff:3.500A) Processing helix chain 'U' and resid 330 through 334 Processing helix chain 'U' and resid 337 through 363 removed outlier: 4.377A pdb=" N GLN U 342 " --> pdb=" O GLU U 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU U 343 " --> pdb=" O GLN U 339 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU U 363 " --> pdb=" O GLU U 359 " (cutoff:3.500A) Processing helix chain 'U' and resid 364 through 366 No H-bonds generated for 'chain 'U' and resid 364 through 366' Processing helix chain 'U' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILE U 375 " --> pdb=" O GLN U 371 " (cutoff:3.500A) Processing helix chain 'W' and resid 22 through 27 Processing helix chain 'W' and resid 48 through 62 Processing helix chain 'W' and resid 66 through 68 No H-bonds generated for 'chain 'W' and resid 66 through 68' Processing helix chain 'W' and resid 69 through 84 Processing helix chain 'W' and resid 86 through 91 Processing helix chain 'W' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLY W 101 " --> pdb=" O LYS W 97 " (cutoff:3.500A) Processing helix chain 'W' and resid 116 through 120 Processing helix chain 'W' and resid 128 through 136 Processing helix chain 'W' and resid 146 through 156 Processing helix chain 'W' and resid 160 through 163 Processing helix chain 'W' and resid 164 through 182 Processing helix chain 'W' and resid 188 through 192 Processing helix chain 'W' and resid 193 through 207 removed outlier: 3.605A pdb=" N VAL W 199 " --> pdb=" O GLY W 195 " (cutoff:3.500A) Processing helix chain 'W' and resid 207 through 221 Processing helix chain 'W' and resid 226 through 238 Processing helix chain 'W' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEU W 251 " --> pdb=" O VAL W 247 " (cutoff:3.500A) Processing helix chain 'W' and resid 266 through 269 Processing helix chain 'W' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN W 275 " --> pdb=" O ALA W 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLU W 276 " --> pdb=" O LYS W 272 " (cutoff:3.500A) Processing helix chain 'W' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLU W 292 " --> pdb=" O LYS W 289 " (cutoff:3.500A) Proline residue: W 295 - end of helix Processing helix chain 'W' and resid 304 through 308 Processing helix chain 'W' and resid 309 through 312 Processing helix chain 'W' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALA W 318 " --> pdb=" O PRO W 314 " (cutoff:3.500A) Processing helix chain 'W' and resid 330 through 334 Processing helix chain 'W' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLN W 342 " --> pdb=" O GLU W 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU W 343 " --> pdb=" O GLN W 339 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU W 363 " --> pdb=" O GLU W 359 " (cutoff:3.500A) Processing helix chain 'W' and resid 364 through 366 No H-bonds generated for 'chain 'W' and resid 364 through 366' Processing helix chain 'W' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILE W 375 " --> pdb=" O GLN W 371 " (cutoff:3.500A) Processing helix chain 'Y' and resid 22 through 27 Processing helix chain 'Y' and resid 48 through 62 Processing helix chain 'Y' and resid 66 through 68 No H-bonds generated for 'chain 'Y' and resid 66 through 68' Processing helix chain 'Y' and resid 69 through 84 Processing helix chain 'Y' and resid 86 through 91 Processing helix chain 'Y' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLY Y 101 " --> pdb=" O LYS Y 97 " (cutoff:3.500A) Processing helix chain 'Y' and resid 116 through 120 Processing helix chain 'Y' and resid 128 through 136 Processing helix chain 'Y' and resid 146 through 156 Processing helix chain 'Y' and resid 160 through 163 Processing helix chain 'Y' and resid 164 through 182 Processing helix chain 'Y' and resid 188 through 192 Processing helix chain 'Y' and resid 193 through 207 removed outlier: 3.604A pdb=" N VAL Y 199 " --> pdb=" O GLY Y 195 " (cutoff:3.500A) Processing helix chain 'Y' and resid 207 through 221 removed outlier: 3.500A pdb=" N LYS Y 211 " --> pdb=" O ASN Y 207 " (cutoff:3.500A) Processing helix chain 'Y' and resid 226 through 238 Processing helix chain 'Y' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEU Y 251 " --> pdb=" O VAL Y 247 " (cutoff:3.500A) Processing helix chain 'Y' and resid 266 through 269 Processing helix chain 'Y' and resid 270 through 288 removed outlier: 3.990A pdb=" N ASN Y 275 " --> pdb=" O ALA Y 271 " (cutoff:3.500A) removed outlier: 5.214A pdb=" N GLU Y 276 " --> pdb=" O LYS Y 272 " (cutoff:3.500A) Processing helix chain 'Y' and resid 289 through 297 removed outlier: 6.806A pdb=" N GLU Y 292 " --> pdb=" O LYS Y 289 " (cutoff:3.500A) Proline residue: Y 295 - end of helix Processing helix chain 'Y' and resid 304 through 308 Processing helix chain 'Y' and resid 309 through 312 Processing helix chain 'Y' and resid 313 through 325 removed outlier: 3.503A pdb=" N ALA Y 318 " --> pdb=" O PRO Y 314 " (cutoff:3.500A) Processing helix chain 'Y' and resid 330 through 334 Processing helix chain 'Y' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLN Y 342 " --> pdb=" O GLU Y 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU Y 343 " --> pdb=" O GLN Y 339 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU Y 363 " --> pdb=" O GLU Y 359 " (cutoff:3.500A) Processing helix chain 'Y' and resid 364 through 366 No H-bonds generated for 'chain 'Y' and resid 364 through 366' Processing helix chain 'Y' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILE Y 375 " --> pdb=" O GLN Y 371 " (cutoff:3.500A) Processing helix chain '0' and resid 22 through 27 Processing helix chain '0' and resid 48 through 62 Processing helix chain '0' and resid 66 through 68 No H-bonds generated for 'chain '0' and resid 66 through 68' Processing helix chain '0' and resid 69 through 84 Processing helix chain '0' and resid 86 through 91 Processing helix chain '0' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLY 0 101 " --> pdb=" O LYS 0 97 " (cutoff:3.500A) Processing helix chain '0' and resid 116 through 120 Processing helix chain '0' and resid 128 through 136 Processing helix chain '0' and resid 146 through 156 Processing helix chain '0' and resid 160 through 163 Processing helix chain '0' and resid 164 through 182 Processing helix chain '0' and resid 188 through 192 Processing helix chain '0' and resid 193 through 207 removed outlier: 3.604A pdb=" N VAL 0 199 " --> pdb=" O GLY 0 195 " (cutoff:3.500A) Processing helix chain '0' and resid 207 through 221 removed outlier: 3.500A pdb=" N LYS 0 211 " --> pdb=" O ASN 0 207 " (cutoff:3.500A) Processing helix chain '0' and resid 226 through 238 Processing helix chain '0' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEU 0 251 " --> pdb=" O VAL 0 247 " (cutoff:3.500A) Processing helix chain '0' and resid 266 through 269 Processing helix chain '0' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN 0 275 " --> pdb=" O ALA 0 271 " (cutoff:3.500A) removed outlier: 5.214A pdb=" N GLU 0 276 " --> pdb=" O LYS 0 272 " (cutoff:3.500A) Processing helix chain '0' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLU 0 292 " --> pdb=" O LYS 0 289 " (cutoff:3.500A) Proline residue: 0 295 - end of helix Processing helix chain '0' and resid 304 through 308 Processing helix chain '0' and resid 309 through 312 Processing helix chain '0' and resid 313 through 325 removed outlier: 3.503A pdb=" N ALA 0 318 " --> pdb=" O PRO 0 314 " (cutoff:3.500A) Processing helix chain '0' and resid 330 through 334 Processing helix chain '0' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLN 0 342 " --> pdb=" O GLU 0 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU 0 343 " --> pdb=" O GLN 0 339 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU 0 363 " --> pdb=" O GLU 0 359 " (cutoff:3.500A) Processing helix chain '0' and resid 364 through 366 No H-bonds generated for 'chain '0' and resid 364 through 366' Processing helix chain '0' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILE 0 375 " --> pdb=" O GLN 0 371 " (cutoff:3.500A) Processing helix chain '2' and resid 22 through 27 Processing helix chain '2' and resid 48 through 62 Processing helix chain '2' and resid 66 through 68 No H-bonds generated for 'chain '2' and resid 66 through 68' Processing helix chain '2' and resid 69 through 84 Processing helix chain '2' and resid 86 through 91 Processing helix chain '2' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLY 2 101 " --> pdb=" O LYS 2 97 " (cutoff:3.500A) Processing helix chain '2' and resid 116 through 120 Processing helix chain '2' and resid 128 through 136 Processing helix chain '2' and resid 146 through 156 Processing helix chain '2' and resid 160 through 163 Processing helix chain '2' and resid 164 through 182 Processing helix chain '2' and resid 188 through 192 Processing helix chain '2' and resid 193 through 207 removed outlier: 3.605A pdb=" N VAL 2 199 " --> pdb=" O GLY 2 195 " (cutoff:3.500A) Processing helix chain '2' and resid 207 through 221 removed outlier: 3.500A pdb=" N LYS 2 211 " --> pdb=" O ASN 2 207 " (cutoff:3.500A) Processing helix chain '2' and resid 226 through 238 Processing helix chain '2' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEU 2 251 " --> pdb=" O VAL 2 247 " (cutoff:3.500A) Processing helix chain '2' and resid 266 through 269 Processing helix chain '2' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN 2 275 " --> pdb=" O ALA 2 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLU 2 276 " --> pdb=" O LYS 2 272 " (cutoff:3.500A) Processing helix chain '2' and resid 289 through 297 removed outlier: 6.806A pdb=" N GLU 2 292 " --> pdb=" O LYS 2 289 " (cutoff:3.500A) Proline residue: 2 295 - end of helix Processing helix chain '2' and resid 304 through 308 Processing helix chain '2' and resid 309 through 312 Processing helix chain '2' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALA 2 318 " --> pdb=" O PRO 2 314 " (cutoff:3.500A) Processing helix chain '2' and resid 330 through 334 Processing helix chain '2' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLN 2 342 " --> pdb=" O GLU 2 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU 2 343 " --> pdb=" O GLN 2 339 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU 2 363 " --> pdb=" O GLU 2 359 " (cutoff:3.500A) Processing helix chain '2' and resid 364 through 366 No H-bonds generated for 'chain '2' and resid 364 through 366' Processing helix chain '2' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILE 2 375 " --> pdb=" O GLN 2 371 " (cutoff:3.500A) Processing helix chain '4' and resid 22 through 27 Processing helix chain '4' and resid 48 through 62 Processing helix chain '4' and resid 66 through 68 No H-bonds generated for 'chain '4' and resid 66 through 68' Processing helix chain '4' and resid 69 through 84 Processing helix chain '4' and resid 86 through 91 Processing helix chain '4' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLY 4 101 " --> pdb=" O LYS 4 97 " (cutoff:3.500A) Processing helix chain '4' and resid 116 through 120 Processing helix chain '4' and resid 128 through 136 Processing helix chain '4' and resid 146 through 156 Processing helix chain '4' and resid 160 through 163 Processing helix chain '4' and resid 164 through 182 Processing helix chain '4' and resid 188 through 192 Processing helix chain '4' and resid 193 through 207 removed outlier: 3.604A pdb=" N VAL 4 199 " --> pdb=" O GLY 4 195 " (cutoff:3.500A) Processing helix chain '4' and resid 207 through 221 removed outlier: 3.501A pdb=" N LYS 4 211 " --> pdb=" O ASN 4 207 " (cutoff:3.500A) Processing helix chain '4' and resid 226 through 238 Processing helix chain '4' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEU 4 251 " --> pdb=" O VAL 4 247 " (cutoff:3.500A) Processing helix chain '4' and resid 266 through 269 Processing helix chain '4' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN 4 275 " --> pdb=" O ALA 4 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLU 4 276 " --> pdb=" O LYS 4 272 " (cutoff:3.500A) Processing helix chain '4' and resid 289 through 297 removed outlier: 6.806A pdb=" N GLU 4 292 " --> pdb=" O LYS 4 289 " (cutoff:3.500A) Proline residue: 4 295 - end of helix Processing helix chain '4' and resid 304 through 308 Processing helix chain '4' and resid 309 through 312 Processing helix chain '4' and resid 313 through 325 removed outlier: 3.501A pdb=" N ALA 4 318 " --> pdb=" O PRO 4 314 " (cutoff:3.500A) Processing helix chain '4' and resid 330 through 334 Processing helix chain '4' and resid 337 through 363 removed outlier: 4.377A pdb=" N GLN 4 342 " --> pdb=" O GLU 4 338 " (cutoff:3.500A) removed outlier: 5.099A pdb=" N LEU 4 343 " --> pdb=" O GLN 4 339 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU 4 363 " --> pdb=" O GLU 4 359 " (cutoff:3.500A) Processing helix chain '4' and resid 364 through 366 No H-bonds generated for 'chain '4' and resid 364 through 366' Processing helix chain '4' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILE 4 375 " --> pdb=" O GLN 4 371 " (cutoff:3.500A) Processing helix chain '6' and resid 22 through 27 Processing helix chain '6' and resid 48 through 62 Processing helix chain '6' and resid 66 through 68 No H-bonds generated for 'chain '6' and resid 66 through 68' Processing helix chain '6' and resid 69 through 84 Processing helix chain '6' and resid 86 through 91 Processing helix chain '6' and resid 93 through 101 removed outlier: 3.602A pdb=" N GLY 6 101 " --> pdb=" O LYS 6 97 " (cutoff:3.500A) Processing helix chain '6' and resid 116 through 120 Processing helix chain '6' and resid 128 through 136 Processing helix chain '6' and resid 146 through 156 Processing helix chain '6' and resid 160 through 163 Processing helix chain '6' and resid 164 through 182 Processing helix chain '6' and resid 188 through 192 Processing helix chain '6' and resid 193 through 207 removed outlier: 3.605A pdb=" N VAL 6 199 " --> pdb=" O GLY 6 195 " (cutoff:3.500A) Processing helix chain '6' and resid 207 through 221 removed outlier: 3.500A pdb=" N LYS 6 211 " --> pdb=" O ASN 6 207 " (cutoff:3.500A) Processing helix chain '6' and resid 226 through 238 Processing helix chain '6' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEU 6 251 " --> pdb=" O VAL 6 247 " (cutoff:3.500A) Processing helix chain '6' and resid 266 through 269 Processing helix chain '6' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN 6 275 " --> pdb=" O ALA 6 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLU 6 276 " --> pdb=" O LYS 6 272 " (cutoff:3.500A) Processing helix chain '6' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLU 6 292 " --> pdb=" O LYS 6 289 " (cutoff:3.500A) Proline residue: 6 295 - end of helix Processing helix chain '6' and resid 304 through 308 Processing helix chain '6' and resid 309 through 312 Processing helix chain '6' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALA 6 318 " --> pdb=" O PRO 6 314 " (cutoff:3.500A) Processing helix chain '6' and resid 330 through 334 Processing helix chain '6' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLN 6 342 " --> pdb=" O GLU 6 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU 6 343 " --> pdb=" O GLN 6 339 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU 6 363 " --> pdb=" O GLU 6 359 " (cutoff:3.500A) Processing helix chain '6' and resid 364 through 366 No H-bonds generated for 'chain '6' and resid 364 through 366' Processing helix chain '6' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILE 6 375 " --> pdb=" O GLN 6 371 " (cutoff:3.500A) Processing helix chain '8' and resid 22 through 27 Processing helix chain '8' and resid 48 through 62 Processing helix chain '8' and resid 66 through 68 No H-bonds generated for 'chain '8' and resid 66 through 68' Processing helix chain '8' and resid 69 through 84 Processing helix chain '8' and resid 86 through 91 Processing helix chain '8' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLY 8 101 " --> pdb=" O LYS 8 97 " (cutoff:3.500A) Processing helix chain '8' and resid 116 through 120 Processing helix chain '8' and resid 128 through 136 Processing helix chain '8' and resid 146 through 156 Processing helix chain '8' and resid 160 through 163 Processing helix chain '8' and resid 164 through 182 Processing helix chain '8' and resid 188 through 192 Processing helix chain '8' and resid 193 through 207 removed outlier: 3.605A pdb=" N VAL 8 199 " --> pdb=" O GLY 8 195 " (cutoff:3.500A) Processing helix chain '8' and resid 207 through 221 removed outlier: 3.501A pdb=" N LYS 8 211 " --> pdb=" O ASN 8 207 " (cutoff:3.500A) Processing helix chain '8' and resid 226 through 238 Processing helix chain '8' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEU 8 251 " --> pdb=" O VAL 8 247 " (cutoff:3.500A) Processing helix chain '8' and resid 266 through 269 Processing helix chain '8' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN 8 275 " --> pdb=" O ALA 8 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLU 8 276 " --> pdb=" O LYS 8 272 " (cutoff:3.500A) Processing helix chain '8' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLU 8 292 " --> pdb=" O LYS 8 289 " (cutoff:3.500A) Proline residue: 8 295 - end of helix Processing helix chain '8' and resid 304 through 308 Processing helix chain '8' and resid 309 through 312 Processing helix chain '8' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALA 8 318 " --> pdb=" O PRO 8 314 " (cutoff:3.500A) Processing helix chain '8' and resid 330 through 334 Processing helix chain '8' and resid 337 through 363 removed outlier: 4.377A pdb=" N GLN 8 342 " --> pdb=" O GLU 8 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU 8 343 " --> pdb=" O GLN 8 339 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU 8 363 " --> pdb=" O GLU 8 359 " (cutoff:3.500A) Processing helix chain '8' and resid 364 through 366 No H-bonds generated for 'chain '8' and resid 364 through 366' Processing helix chain '8' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILE 8 375 " --> pdb=" O GLN 8 371 " (cutoff:3.500A) Processing helix chain 'a' and resid 22 through 27 Processing helix chain 'a' and resid 48 through 62 Processing helix chain 'a' and resid 66 through 68 No H-bonds generated for 'chain 'a' and resid 66 through 68' Processing helix chain 'a' and resid 69 through 84 Processing helix chain 'a' and resid 86 through 91 Processing helix chain 'a' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLY a 101 " --> pdb=" O LYS a 97 " (cutoff:3.500A) Processing helix chain 'a' and resid 116 through 120 Processing helix chain 'a' and resid 128 through 136 Processing helix chain 'a' and resid 146 through 156 Processing helix chain 'a' and resid 160 through 163 Processing helix chain 'a' and resid 164 through 182 Processing helix chain 'a' and resid 188 through 192 Processing helix chain 'a' and resid 193 through 207 removed outlier: 3.605A pdb=" N VAL a 199 " --> pdb=" O GLY a 195 " (cutoff:3.500A) Processing helix chain 'a' and resid 207 through 221 Processing helix chain 'a' and resid 226 through 238 Processing helix chain 'a' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEU a 251 " --> pdb=" O VAL a 247 " (cutoff:3.500A) Processing helix chain 'a' and resid 266 through 269 Processing helix chain 'a' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN a 275 " --> pdb=" O ALA a 271 " (cutoff:3.500A) removed outlier: 5.214A pdb=" N GLU a 276 " --> pdb=" O LYS a 272 " (cutoff:3.500A) Processing helix chain 'a' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLU a 292 " --> pdb=" O LYS a 289 " (cutoff:3.500A) Proline residue: a 295 - end of helix Processing helix chain 'a' and resid 304 through 308 Processing helix chain 'a' and resid 309 through 312 Processing helix chain 'a' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALA a 318 " --> pdb=" O PRO a 314 " (cutoff:3.500A) Processing helix chain 'a' and resid 330 through 334 Processing helix chain 'a' and resid 337 through 363 removed outlier: 4.377A pdb=" N GLN a 342 " --> pdb=" O GLU a 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU a 343 " --> pdb=" O GLN a 339 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU a 363 " --> pdb=" O GLU a 359 " (cutoff:3.500A) Processing helix chain 'a' and resid 364 through 366 No H-bonds generated for 'chain 'a' and resid 364 through 366' Processing helix chain 'a' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILE a 375 " --> pdb=" O GLN a 371 " (cutoff:3.500A) Processing helix chain 'c' and resid 22 through 27 Processing helix chain 'c' and resid 48 through 62 Processing helix chain 'c' and resid 66 through 68 No H-bonds generated for 'chain 'c' and resid 66 through 68' Processing helix chain 'c' and resid 69 through 84 Processing helix chain 'c' and resid 86 through 91 Processing helix chain 'c' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLY c 101 " --> pdb=" O LYS c 97 " (cutoff:3.500A) Processing helix chain 'c' and resid 116 through 120 Processing helix chain 'c' and resid 128 through 136 Processing helix chain 'c' and resid 146 through 156 Processing helix chain 'c' and resid 160 through 163 Processing helix chain 'c' and resid 164 through 182 Processing helix chain 'c' and resid 188 through 192 Processing helix chain 'c' and resid 193 through 207 removed outlier: 3.605A pdb=" N VAL c 199 " --> pdb=" O GLY c 195 " (cutoff:3.500A) Processing helix chain 'c' and resid 207 through 221 removed outlier: 3.500A pdb=" N LYS c 211 " --> pdb=" O ASN c 207 " (cutoff:3.500A) Processing helix chain 'c' and resid 226 through 238 Processing helix chain 'c' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEU c 251 " --> pdb=" O VAL c 247 " (cutoff:3.500A) Processing helix chain 'c' and resid 266 through 269 Processing helix chain 'c' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN c 275 " --> pdb=" O ALA c 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLU c 276 " --> pdb=" O LYS c 272 " (cutoff:3.500A) Processing helix chain 'c' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLU c 292 " --> pdb=" O LYS c 289 " (cutoff:3.500A) Proline residue: c 295 - end of helix Processing helix chain 'c' and resid 304 through 308 Processing helix chain 'c' and resid 309 through 312 Processing helix chain 'c' and resid 313 through 325 removed outlier: 3.503A pdb=" N ALA c 318 " --> pdb=" O PRO c 314 " (cutoff:3.500A) Processing helix chain 'c' and resid 330 through 334 Processing helix chain 'c' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLN c 342 " --> pdb=" O GLU c 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU c 343 " --> pdb=" O GLN c 339 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU c 363 " --> pdb=" O GLU c 359 " (cutoff:3.500A) Processing helix chain 'c' and resid 364 through 366 No H-bonds generated for 'chain 'c' and resid 364 through 366' Processing helix chain 'c' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILE c 375 " --> pdb=" O GLN c 371 " (cutoff:3.500A) Processing helix chain 'e' and resid 22 through 27 Processing helix chain 'e' and resid 48 through 62 Processing helix chain 'e' and resid 66 through 68 No H-bonds generated for 'chain 'e' and resid 66 through 68' Processing helix chain 'e' and resid 69 through 84 Processing helix chain 'e' and resid 86 through 91 Processing helix chain 'e' and resid 93 through 101 removed outlier: 3.602A pdb=" N GLY e 101 " --> pdb=" O LYS e 97 " (cutoff:3.500A) Processing helix chain 'e' and resid 116 through 120 Processing helix chain 'e' and resid 128 through 136 Processing helix chain 'e' and resid 146 through 156 Processing helix chain 'e' and resid 160 through 163 Processing helix chain 'e' and resid 164 through 182 Processing helix chain 'e' and resid 188 through 192 Processing helix chain 'e' and resid 193 through 207 removed outlier: 3.604A pdb=" N VAL e 199 " --> pdb=" O GLY e 195 " (cutoff:3.500A) Processing helix chain 'e' and resid 207 through 221 removed outlier: 3.500A pdb=" N LYS e 211 " --> pdb=" O ASN e 207 " (cutoff:3.500A) Processing helix chain 'e' and resid 226 through 238 Processing helix chain 'e' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEU e 251 " --> pdb=" O VAL e 247 " (cutoff:3.500A) Processing helix chain 'e' and resid 266 through 269 Processing helix chain 'e' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN e 275 " --> pdb=" O ALA e 271 " (cutoff:3.500A) removed outlier: 5.214A pdb=" N GLU e 276 " --> pdb=" O LYS e 272 " (cutoff:3.500A) Processing helix chain 'e' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLU e 292 " --> pdb=" O LYS e 289 " (cutoff:3.500A) Proline residue: e 295 - end of helix Processing helix chain 'e' and resid 304 through 308 Processing helix chain 'e' and resid 309 through 312 Processing helix chain 'e' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALA e 318 " --> pdb=" O PRO e 314 " (cutoff:3.500A) Processing helix chain 'e' and resid 330 through 334 Processing helix chain 'e' and resid 337 through 363 removed outlier: 4.377A pdb=" N GLN e 342 " --> pdb=" O GLU e 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU e 343 " --> pdb=" O GLN e 339 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU e 363 " --> pdb=" O GLU e 359 " (cutoff:3.500A) Processing helix chain 'e' and resid 364 through 366 No H-bonds generated for 'chain 'e' and resid 364 through 366' Processing helix chain 'e' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILE e 375 " --> pdb=" O GLN e 371 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 27 Processing helix chain 'g' and resid 48 through 62 Processing helix chain 'g' and resid 66 through 68 No H-bonds generated for 'chain 'g' and resid 66 through 68' Processing helix chain 'g' and resid 69 through 84 Processing helix chain 'g' and resid 86 through 91 Processing helix chain 'g' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLY g 101 " --> pdb=" O LYS g 97 " (cutoff:3.500A) Processing helix chain 'g' and resid 116 through 120 Processing helix chain 'g' and resid 128 through 136 Processing helix chain 'g' and resid 146 through 156 Processing helix chain 'g' and resid 160 through 163 Processing helix chain 'g' and resid 164 through 182 Processing helix chain 'g' and resid 188 through 192 Processing helix chain 'g' and resid 193 through 207 removed outlier: 3.604A pdb=" N VAL g 199 " --> pdb=" O GLY g 195 " (cutoff:3.500A) Processing helix chain 'g' and resid 207 through 221 removed outlier: 3.501A pdb=" N LYS g 211 " --> pdb=" O ASN g 207 " (cutoff:3.500A) Processing helix chain 'g' and resid 226 through 238 Processing helix chain 'g' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEU g 251 " --> pdb=" O VAL g 247 " (cutoff:3.500A) Processing helix chain 'g' and resid 266 through 269 Processing helix chain 'g' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN g 275 " --> pdb=" O ALA g 271 " (cutoff:3.500A) removed outlier: 5.214A pdb=" N GLU g 276 " --> pdb=" O LYS g 272 " (cutoff:3.500A) Processing helix chain 'g' and resid 289 through 297 removed outlier: 6.806A pdb=" N GLU g 292 " --> pdb=" O LYS g 289 " (cutoff:3.500A) Proline residue: g 295 - end of helix Processing helix chain 'g' and resid 304 through 308 Processing helix chain 'g' and resid 309 through 312 Processing helix chain 'g' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALA g 318 " --> pdb=" O PRO g 314 " (cutoff:3.500A) Processing helix chain 'g' and resid 330 through 334 Processing helix chain 'g' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLN g 342 " --> pdb=" O GLU g 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU g 343 " --> pdb=" O GLN g 339 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU g 363 " --> pdb=" O GLU g 359 " (cutoff:3.500A) Processing helix chain 'g' and resid 364 through 366 No H-bonds generated for 'chain 'g' and resid 364 through 366' Processing helix chain 'g' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILE g 375 " --> pdb=" O GLN g 371 " (cutoff:3.500A) Processing helix chain 'i' and resid 22 through 27 Processing helix chain 'i' and resid 48 through 62 Processing helix chain 'i' and resid 66 through 68 No H-bonds generated for 'chain 'i' and resid 66 through 68' Processing helix chain 'i' and resid 69 through 84 Processing helix chain 'i' and resid 86 through 91 Processing helix chain 'i' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLY i 101 " --> pdb=" O LYS i 97 " (cutoff:3.500A) Processing helix chain 'i' and resid 116 through 120 Processing helix chain 'i' and resid 128 through 136 Processing helix chain 'i' and resid 146 through 156 Processing helix chain 'i' and resid 160 through 163 Processing helix chain 'i' and resid 164 through 182 Processing helix chain 'i' and resid 188 through 192 Processing helix chain 'i' and resid 193 through 207 removed outlier: 3.604A pdb=" N VAL i 199 " --> pdb=" O GLY i 195 " (cutoff:3.500A) Processing helix chain 'i' and resid 207 through 221 removed outlier: 3.500A pdb=" N LYS i 211 " --> pdb=" O ASN i 207 " (cutoff:3.500A) Processing helix chain 'i' and resid 226 through 238 Processing helix chain 'i' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEU i 251 " --> pdb=" O VAL i 247 " (cutoff:3.500A) Processing helix chain 'i' and resid 266 through 269 Processing helix chain 'i' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN i 275 " --> pdb=" O ALA i 271 " (cutoff:3.500A) removed outlier: 5.214A pdb=" N GLU i 276 " --> pdb=" O LYS i 272 " (cutoff:3.500A) Processing helix chain 'i' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLU i 292 " --> pdb=" O LYS i 289 " (cutoff:3.500A) Proline residue: i 295 - end of helix Processing helix chain 'i' and resid 304 through 308 Processing helix chain 'i' and resid 309 through 312 Processing helix chain 'i' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALA i 318 " --> pdb=" O PRO i 314 " (cutoff:3.500A) Processing helix chain 'i' and resid 330 through 334 Processing helix chain 'i' and resid 337 through 363 removed outlier: 4.377A pdb=" N GLN i 342 " --> pdb=" O GLU i 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU i 343 " --> pdb=" O GLN i 339 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU i 363 " --> pdb=" O GLU i 359 " (cutoff:3.500A) Processing helix chain 'i' and resid 364 through 366 No H-bonds generated for 'chain 'i' and resid 364 through 366' Processing helix chain 'i' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILE i 375 " --> pdb=" O GLN i 371 " (cutoff:3.500A) Processing helix chain 'k' and resid 22 through 27 Processing helix chain 'k' and resid 48 through 62 Processing helix chain 'k' and resid 66 through 68 No H-bonds generated for 'chain 'k' and resid 66 through 68' Processing helix chain 'k' and resid 69 through 84 Processing helix chain 'k' and resid 86 through 91 Processing helix chain 'k' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLY k 101 " --> pdb=" O LYS k 97 " (cutoff:3.500A) Processing helix chain 'k' and resid 116 through 120 Processing helix chain 'k' and resid 128 through 136 Processing helix chain 'k' and resid 146 through 156 Processing helix chain 'k' and resid 160 through 163 Processing helix chain 'k' and resid 164 through 182 Processing helix chain 'k' and resid 188 through 192 Processing helix chain 'k' and resid 193 through 207 removed outlier: 3.604A pdb=" N VAL k 199 " --> pdb=" O GLY k 195 " (cutoff:3.500A) Processing helix chain 'k' and resid 207 through 221 removed outlier: 3.501A pdb=" N LYS k 211 " --> pdb=" O ASN k 207 " (cutoff:3.500A) Processing helix chain 'k' and resid 226 through 238 Processing helix chain 'k' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEU k 251 " --> pdb=" O VAL k 247 " (cutoff:3.500A) Processing helix chain 'k' and resid 266 through 269 Processing helix chain 'k' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN k 275 " --> pdb=" O ALA k 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLU k 276 " --> pdb=" O LYS k 272 " (cutoff:3.500A) Processing helix chain 'k' and resid 289 through 297 removed outlier: 6.806A pdb=" N GLU k 292 " --> pdb=" O LYS k 289 " (cutoff:3.500A) Proline residue: k 295 - end of helix Processing helix chain 'k' and resid 304 through 308 Processing helix chain 'k' and resid 309 through 312 Processing helix chain 'k' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALA k 318 " --> pdb=" O PRO k 314 " (cutoff:3.500A) Processing helix chain 'k' and resid 330 through 334 Processing helix chain 'k' and resid 337 through 363 removed outlier: 4.377A pdb=" N GLN k 342 " --> pdb=" O GLU k 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU k 343 " --> pdb=" O GLN k 339 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU k 363 " --> pdb=" O GLU k 359 " (cutoff:3.500A) Processing helix chain 'k' and resid 364 through 366 No H-bonds generated for 'chain 'k' and resid 364 through 366' Processing helix chain 'k' and resid 370 through 406 removed outlier: 3.532A pdb=" N ILE k 375 " --> pdb=" O GLN k 371 " (cutoff:3.500A) Processing helix chain 'm' and resid 22 through 27 Processing helix chain 'm' and resid 48 through 62 Processing helix chain 'm' and resid 66 through 68 No H-bonds generated for 'chain 'm' and resid 66 through 68' Processing helix chain 'm' and resid 69 through 84 Processing helix chain 'm' and resid 86 through 91 Processing helix chain 'm' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLY m 101 " --> pdb=" O LYS m 97 " (cutoff:3.500A) Processing helix chain 'm' and resid 116 through 120 Processing helix chain 'm' and resid 128 through 136 Processing helix chain 'm' and resid 146 through 156 Processing helix chain 'm' and resid 160 through 163 Processing helix chain 'm' and resid 164 through 182 Processing helix chain 'm' and resid 188 through 192 Processing helix chain 'm' and resid 193 through 207 removed outlier: 3.605A pdb=" N VAL m 199 " --> pdb=" O GLY m 195 " (cutoff:3.500A) Processing helix chain 'm' and resid 207 through 221 removed outlier: 3.501A pdb=" N LYS m 211 " --> pdb=" O ASN m 207 " (cutoff:3.500A) Processing helix chain 'm' and resid 226 through 238 Processing helix chain 'm' and resid 245 through 254 removed outlier: 3.749A pdb=" N LEU m 251 " --> pdb=" O VAL m 247 " (cutoff:3.500A) Processing helix chain 'm' and resid 266 through 269 Processing helix chain 'm' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN m 275 " --> pdb=" O ALA m 271 " (cutoff:3.500A) removed outlier: 5.214A pdb=" N GLU m 276 " --> pdb=" O LYS m 272 " (cutoff:3.500A) Processing helix chain 'm' and resid 289 through 297 removed outlier: 6.806A pdb=" N GLU m 292 " --> pdb=" O LYS m 289 " (cutoff:3.500A) Proline residue: m 295 - end of helix Processing helix chain 'm' and resid 304 through 308 Processing helix chain 'm' and resid 309 through 312 Processing helix chain 'm' and resid 313 through 325 removed outlier: 3.503A pdb=" N ALA m 318 " --> pdb=" O PRO m 314 " (cutoff:3.500A) Processing helix chain 'm' and resid 330 through 334 Processing helix chain 'm' and resid 337 through 363 removed outlier: 4.377A pdb=" N GLN m 342 " --> pdb=" O GLU m 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU m 343 " --> pdb=" O GLN m 339 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU m 363 " --> pdb=" O GLU m 359 " (cutoff:3.500A) Processing helix chain 'm' and resid 364 through 366 No H-bonds generated for 'chain 'm' and resid 364 through 366' Processing helix chain 'm' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILE m 375 " --> pdb=" O GLN m 371 " (cutoff:3.500A) Processing helix chain 'o' and resid 22 through 27 Processing helix chain 'o' and resid 48 through 62 Processing helix chain 'o' and resid 66 through 68 No H-bonds generated for 'chain 'o' and resid 66 through 68' Processing helix chain 'o' and resid 69 through 84 Processing helix chain 'o' and resid 86 through 91 Processing helix chain 'o' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLY o 101 " --> pdb=" O LYS o 97 " (cutoff:3.500A) Processing helix chain 'o' and resid 116 through 120 Processing helix chain 'o' and resid 128 through 136 Processing helix chain 'o' and resid 146 through 156 Processing helix chain 'o' and resid 160 through 163 Processing helix chain 'o' and resid 164 through 182 Processing helix chain 'o' and resid 188 through 192 Processing helix chain 'o' and resid 193 through 207 removed outlier: 3.605A pdb=" N VAL o 199 " --> pdb=" O GLY o 195 " (cutoff:3.500A) Processing helix chain 'o' and resid 207 through 221 Processing helix chain 'o' and resid 226 through 238 Processing helix chain 'o' and resid 245 through 254 removed outlier: 3.749A pdb=" N LEU o 251 " --> pdb=" O VAL o 247 " (cutoff:3.500A) Processing helix chain 'o' and resid 266 through 269 Processing helix chain 'o' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN o 275 " --> pdb=" O ALA o 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLU o 276 " --> pdb=" O LYS o 272 " (cutoff:3.500A) Processing helix chain 'o' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLU o 292 " --> pdb=" O LYS o 289 " (cutoff:3.500A) Proline residue: o 295 - end of helix Processing helix chain 'o' and resid 304 through 308 Processing helix chain 'o' and resid 309 through 312 Processing helix chain 'o' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALA o 318 " --> pdb=" O PRO o 314 " (cutoff:3.500A) Processing helix chain 'o' and resid 330 through 334 Processing helix chain 'o' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLN o 342 " --> pdb=" O GLU o 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU o 343 " --> pdb=" O GLN o 339 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU o 363 " --> pdb=" O GLU o 359 " (cutoff:3.500A) Processing helix chain 'o' and resid 364 through 366 No H-bonds generated for 'chain 'o' and resid 364 through 366' Processing helix chain 'o' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILE o 375 " --> pdb=" O GLN o 371 " (cutoff:3.500A) Processing helix chain 'q' and resid 22 through 27 Processing helix chain 'q' and resid 48 through 62 Processing helix chain 'q' and resid 66 through 68 No H-bonds generated for 'chain 'q' and resid 66 through 68' Processing helix chain 'q' and resid 69 through 84 Processing helix chain 'q' and resid 86 through 91 Processing helix chain 'q' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLY q 101 " --> pdb=" O LYS q 97 " (cutoff:3.500A) Processing helix chain 'q' and resid 116 through 120 Processing helix chain 'q' and resid 128 through 136 Processing helix chain 'q' and resid 146 through 156 Processing helix chain 'q' and resid 160 through 163 Processing helix chain 'q' and resid 164 through 182 Processing helix chain 'q' and resid 188 through 192 Processing helix chain 'q' and resid 193 through 207 removed outlier: 3.604A pdb=" N VAL q 199 " --> pdb=" O GLY q 195 " (cutoff:3.500A) Processing helix chain 'q' and resid 207 through 221 removed outlier: 3.500A pdb=" N LYS q 211 " --> pdb=" O ASN q 207 " (cutoff:3.500A) Processing helix chain 'q' and resid 226 through 238 Processing helix chain 'q' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEU q 251 " --> pdb=" O VAL q 247 " (cutoff:3.500A) Processing helix chain 'q' and resid 266 through 269 Processing helix chain 'q' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN q 275 " --> pdb=" O ALA q 271 " (cutoff:3.500A) removed outlier: 5.214A pdb=" N GLU q 276 " --> pdb=" O LYS q 272 " (cutoff:3.500A) Processing helix chain 'q' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLU q 292 " --> pdb=" O LYS q 289 " (cutoff:3.500A) Proline residue: q 295 - end of helix Processing helix chain 'q' and resid 304 through 308 Processing helix chain 'q' and resid 309 through 312 Processing helix chain 'q' and resid 313 through 325 removed outlier: 3.501A pdb=" N ALA q 318 " --> pdb=" O PRO q 314 " (cutoff:3.500A) Processing helix chain 'q' and resid 330 through 334 Processing helix chain 'q' and resid 337 through 363 removed outlier: 4.377A pdb=" N GLN q 342 " --> pdb=" O GLU q 338 " (cutoff:3.500A) removed outlier: 5.099A pdb=" N LEU q 343 " --> pdb=" O GLN q 339 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU q 363 " --> pdb=" O GLU q 359 " (cutoff:3.500A) Processing helix chain 'q' and resid 364 through 366 No H-bonds generated for 'chain 'q' and resid 364 through 366' Processing helix chain 'q' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILE q 375 " --> pdb=" O GLN q 371 " (cutoff:3.500A) Processing helix chain 's' and resid 22 through 27 Processing helix chain 's' and resid 48 through 62 Processing helix chain 's' and resid 66 through 68 No H-bonds generated for 'chain 's' and resid 66 through 68' Processing helix chain 's' and resid 69 through 84 Processing helix chain 's' and resid 86 through 91 Processing helix chain 's' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLY s 101 " --> pdb=" O LYS s 97 " (cutoff:3.500A) Processing helix chain 's' and resid 116 through 120 Processing helix chain 's' and resid 128 through 136 Processing helix chain 's' and resid 146 through 156 Processing helix chain 's' and resid 160 through 163 Processing helix chain 's' and resid 164 through 182 Processing helix chain 's' and resid 188 through 192 Processing helix chain 's' and resid 193 through 207 removed outlier: 3.605A pdb=" N VAL s 199 " --> pdb=" O GLY s 195 " (cutoff:3.500A) Processing helix chain 's' and resid 207 through 221 Processing helix chain 's' and resid 226 through 238 Processing helix chain 's' and resid 245 through 254 removed outlier: 3.749A pdb=" N LEU s 251 " --> pdb=" O VAL s 247 " (cutoff:3.500A) Processing helix chain 's' and resid 266 through 269 Processing helix chain 's' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN s 275 " --> pdb=" O ALA s 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLU s 276 " --> pdb=" O LYS s 272 " (cutoff:3.500A) Processing helix chain 's' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLU s 292 " --> pdb=" O LYS s 289 " (cutoff:3.500A) Proline residue: s 295 - end of helix Processing helix chain 's' and resid 304 through 308 Processing helix chain 's' and resid 309 through 312 Processing helix chain 's' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALA s 318 " --> pdb=" O PRO s 314 " (cutoff:3.500A) Processing helix chain 's' and resid 330 through 334 Processing helix chain 's' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLN s 342 " --> pdb=" O GLU s 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU s 343 " --> pdb=" O GLN s 339 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU s 363 " --> pdb=" O GLU s 359 " (cutoff:3.500A) Processing helix chain 's' and resid 364 through 366 No H-bonds generated for 'chain 's' and resid 364 through 366' Processing helix chain 's' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILE s 375 " --> pdb=" O GLN s 371 " (cutoff:3.500A) Processing helix chain 'u' and resid 22 through 27 Processing helix chain 'u' and resid 48 through 62 Processing helix chain 'u' and resid 66 through 68 No H-bonds generated for 'chain 'u' and resid 66 through 68' Processing helix chain 'u' and resid 69 through 84 Processing helix chain 'u' and resid 86 through 91 Processing helix chain 'u' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLY u 101 " --> pdb=" O LYS u 97 " (cutoff:3.500A) Processing helix chain 'u' and resid 116 through 120 Processing helix chain 'u' and resid 128 through 136 Processing helix chain 'u' and resid 146 through 156 Processing helix chain 'u' and resid 160 through 163 Processing helix chain 'u' and resid 164 through 182 Processing helix chain 'u' and resid 188 through 192 Processing helix chain 'u' and resid 193 through 207 removed outlier: 3.605A pdb=" N VAL u 199 " --> pdb=" O GLY u 195 " (cutoff:3.500A) Processing helix chain 'u' and resid 207 through 221 removed outlier: 3.500A pdb=" N LYS u 211 " --> pdb=" O ASN u 207 " (cutoff:3.500A) Processing helix chain 'u' and resid 226 through 238 Processing helix chain 'u' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEU u 251 " --> pdb=" O VAL u 247 " (cutoff:3.500A) Processing helix chain 'u' and resid 266 through 269 Processing helix chain 'u' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN u 275 " --> pdb=" O ALA u 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLU u 276 " --> pdb=" O LYS u 272 " (cutoff:3.500A) Processing helix chain 'u' and resid 289 through 297 removed outlier: 6.806A pdb=" N GLU u 292 " --> pdb=" O LYS u 289 " (cutoff:3.500A) Proline residue: u 295 - end of helix Processing helix chain 'u' and resid 304 through 308 Processing helix chain 'u' and resid 309 through 312 Processing helix chain 'u' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALA u 318 " --> pdb=" O PRO u 314 " (cutoff:3.500A) Processing helix chain 'u' and resid 330 through 334 Processing helix chain 'u' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLN u 342 " --> pdb=" O GLU u 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU u 343 " --> pdb=" O GLN u 339 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU u 363 " --> pdb=" O GLU u 359 " (cutoff:3.500A) Processing helix chain 'u' and resid 364 through 366 No H-bonds generated for 'chain 'u' and resid 364 through 366' Processing helix chain 'u' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILE u 375 " --> pdb=" O GLN u 371 " (cutoff:3.500A) Processing helix chain 'w' and resid 22 through 27 Processing helix chain 'w' and resid 48 through 62 Processing helix chain 'w' and resid 66 through 68 No H-bonds generated for 'chain 'w' and resid 66 through 68' Processing helix chain 'w' and resid 69 through 84 Processing helix chain 'w' and resid 86 through 91 Processing helix chain 'w' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLY w 101 " --> pdb=" O LYS w 97 " (cutoff:3.500A) Processing helix chain 'w' and resid 116 through 120 Processing helix chain 'w' and resid 128 through 136 Processing helix chain 'w' and resid 146 through 156 Processing helix chain 'w' and resid 160 through 163 Processing helix chain 'w' and resid 164 through 182 Processing helix chain 'w' and resid 188 through 192 Processing helix chain 'w' and resid 193 through 207 removed outlier: 3.605A pdb=" N VAL w 199 " --> pdb=" O GLY w 195 " (cutoff:3.500A) Processing helix chain 'w' and resid 207 through 221 removed outlier: 3.500A pdb=" N LYS w 211 " --> pdb=" O ASN w 207 " (cutoff:3.500A) Processing helix chain 'w' and resid 226 through 238 Processing helix chain 'w' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEU w 251 " --> pdb=" O VAL w 247 " (cutoff:3.500A) Processing helix chain 'w' and resid 266 through 269 Processing helix chain 'w' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN w 275 " --> pdb=" O ALA w 271 " (cutoff:3.500A) removed outlier: 5.214A pdb=" N GLU w 276 " --> pdb=" O LYS w 272 " (cutoff:3.500A) Processing helix chain 'w' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLU w 292 " --> pdb=" O LYS w 289 " (cutoff:3.500A) Proline residue: w 295 - end of helix Processing helix chain 'w' and resid 304 through 308 Processing helix chain 'w' and resid 309 through 312 Processing helix chain 'w' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALA w 318 " --> pdb=" O PRO w 314 " (cutoff:3.500A) Processing helix chain 'w' and resid 330 through 334 Processing helix chain 'w' and resid 337 through 363 removed outlier: 4.377A pdb=" N GLN w 342 " --> pdb=" O GLU w 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU w 343 " --> pdb=" O GLN w 339 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU w 363 " --> pdb=" O GLU w 359 " (cutoff:3.500A) Processing helix chain 'w' and resid 364 through 366 No H-bonds generated for 'chain 'w' and resid 364 through 366' Processing helix chain 'w' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILE w 375 " --> pdb=" O GLN w 371 " (cutoff:3.500A) Processing helix chain 'y' and resid 22 through 27 Processing helix chain 'y' and resid 48 through 62 Processing helix chain 'y' and resid 66 through 68 No H-bonds generated for 'chain 'y' and resid 66 through 68' Processing helix chain 'y' and resid 69 through 84 Processing helix chain 'y' and resid 86 through 91 Processing helix chain 'y' and resid 93 through 101 removed outlier: 3.600A pdb=" N GLY y 101 " --> pdb=" O LYS y 97 " (cutoff:3.500A) Processing helix chain 'y' and resid 116 through 120 Processing helix chain 'y' and resid 128 through 136 Processing helix chain 'y' and resid 146 through 156 Processing helix chain 'y' and resid 160 through 163 Processing helix chain 'y' and resid 164 through 182 Processing helix chain 'y' and resid 188 through 192 Processing helix chain 'y' and resid 193 through 207 removed outlier: 3.605A pdb=" N VAL y 199 " --> pdb=" O GLY y 195 " (cutoff:3.500A) Processing helix chain 'y' and resid 207 through 221 removed outlier: 3.501A pdb=" N LYS y 211 " --> pdb=" O ASN y 207 " (cutoff:3.500A) Processing helix chain 'y' and resid 226 through 238 Processing helix chain 'y' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEU y 251 " --> pdb=" O VAL y 247 " (cutoff:3.500A) Processing helix chain 'y' and resid 266 through 269 Processing helix chain 'y' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASN y 275 " --> pdb=" O ALA y 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLU y 276 " --> pdb=" O LYS y 272 " (cutoff:3.500A) Processing helix chain 'y' and resid 289 through 297 removed outlier: 6.806A pdb=" N GLU y 292 " --> pdb=" O LYS y 289 " (cutoff:3.500A) Proline residue: y 295 - end of helix Processing helix chain 'y' and resid 304 through 308 Processing helix chain 'y' and resid 309 through 312 Processing helix chain 'y' and resid 313 through 325 removed outlier: 3.501A pdb=" N ALA y 318 " --> pdb=" O PRO y 314 " (cutoff:3.500A) Processing helix chain 'y' and resid 330 through 334 Processing helix chain 'y' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLN y 342 " --> pdb=" O GLU y 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU y 343 " --> pdb=" O GLN y 339 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU y 363 " --> pdb=" O GLU y 359 " (cutoff:3.500A) Processing helix chain 'y' and resid 364 through 366 No H-bonds generated for 'chain 'y' and resid 364 through 366' Processing helix chain 'y' and resid 370 through 406 removed outlier: 3.532A pdb=" N ILE y 375 " --> pdb=" O GLN y 371 " (cutoff:3.500A) Processing helix chain 'AA' and resid 22 through 27 Processing helix chain 'AA' and resid 48 through 62 Processing helix chain 'AA' and resid 66 through 68 No H-bonds generated for 'chain 'AA' and resid 66 through 68' Processing helix chain 'AA' and resid 69 through 84 Processing helix chain 'AA' and resid 86 through 91 Processing helix chain 'AA' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLYAA 101 " --> pdb=" O LYSAA 97 " (cutoff:3.500A) Processing helix chain 'AA' and resid 116 through 120 Processing helix chain 'AA' and resid 128 through 136 Processing helix chain 'AA' and resid 146 through 156 Processing helix chain 'AA' and resid 160 through 163 Processing helix chain 'AA' and resid 164 through 182 Processing helix chain 'AA' and resid 188 through 192 Processing helix chain 'AA' and resid 193 through 207 removed outlier: 3.605A pdb=" N VALAA 199 " --> pdb=" O GLYAA 195 " (cutoff:3.500A) Processing helix chain 'AA' and resid 207 through 221 Processing helix chain 'AA' and resid 226 through 238 Processing helix chain 'AA' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEUAA 251 " --> pdb=" O VALAA 247 " (cutoff:3.500A) Processing helix chain 'AA' and resid 266 through 269 Processing helix chain 'AA' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASNAA 275 " --> pdb=" O ALAAA 271 " (cutoff:3.500A) removed outlier: 5.214A pdb=" N GLUAA 276 " --> pdb=" O LYSAA 272 " (cutoff:3.500A) Processing helix chain 'AA' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLUAA 292 " --> pdb=" O LYSAA 289 " (cutoff:3.500A) Proline residue: AA 295 - end of helix Processing helix chain 'AA' and resid 304 through 308 Processing helix chain 'AA' and resid 309 through 312 Processing helix chain 'AA' and resid 313 through 325 removed outlier: 3.501A pdb=" N ALAAA 318 " --> pdb=" O PROAA 314 " (cutoff:3.500A) Processing helix chain 'AA' and resid 330 through 334 Processing helix chain 'AA' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLNAA 342 " --> pdb=" O GLUAA 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEUAA 343 " --> pdb=" O GLNAA 339 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEUAA 363 " --> pdb=" O GLUAA 359 " (cutoff:3.500A) Processing helix chain 'AA' and resid 364 through 366 No H-bonds generated for 'chain 'AA' and resid 364 through 366' Processing helix chain 'AA' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILEAA 375 " --> pdb=" O GLNAA 371 " (cutoff:3.500A) Processing helix chain 'AC' and resid 22 through 27 Processing helix chain 'AC' and resid 48 through 62 Processing helix chain 'AC' and resid 66 through 68 No H-bonds generated for 'chain 'AC' and resid 66 through 68' Processing helix chain 'AC' and resid 69 through 84 Processing helix chain 'AC' and resid 86 through 91 Processing helix chain 'AC' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLYAC 101 " --> pdb=" O LYSAC 97 " (cutoff:3.500A) Processing helix chain 'AC' and resid 116 through 120 Processing helix chain 'AC' and resid 128 through 136 Processing helix chain 'AC' and resid 146 through 156 Processing helix chain 'AC' and resid 160 through 163 Processing helix chain 'AC' and resid 164 through 182 Processing helix chain 'AC' and resid 188 through 192 Processing helix chain 'AC' and resid 193 through 207 removed outlier: 3.604A pdb=" N VALAC 199 " --> pdb=" O GLYAC 195 " (cutoff:3.500A) Processing helix chain 'AC' and resid 207 through 221 Processing helix chain 'AC' and resid 226 through 238 Processing helix chain 'AC' and resid 245 through 254 removed outlier: 3.749A pdb=" N LEUAC 251 " --> pdb=" O VALAC 247 " (cutoff:3.500A) Processing helix chain 'AC' and resid 266 through 269 Processing helix chain 'AC' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASNAC 275 " --> pdb=" O ALAAC 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLUAC 276 " --> pdb=" O LYSAC 272 " (cutoff:3.500A) Processing helix chain 'AC' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLUAC 292 " --> pdb=" O LYSAC 289 " (cutoff:3.500A) Proline residue: AC 295 - end of helix Processing helix chain 'AC' and resid 304 through 308 Processing helix chain 'AC' and resid 309 through 312 Processing helix chain 'AC' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALAAC 318 " --> pdb=" O PROAC 314 " (cutoff:3.500A) Processing helix chain 'AC' and resid 330 through 334 Processing helix chain 'AC' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLNAC 342 " --> pdb=" O GLUAC 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEUAC 343 " --> pdb=" O GLNAC 339 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEUAC 363 " --> pdb=" O GLUAC 359 " (cutoff:3.500A) Processing helix chain 'AC' and resid 364 through 366 No H-bonds generated for 'chain 'AC' and resid 364 through 366' Processing helix chain 'AC' and resid 370 through 406 removed outlier: 3.532A pdb=" N ILEAC 375 " --> pdb=" O GLNAC 371 " (cutoff:3.500A) Processing helix chain 'AE' and resid 22 through 27 Processing helix chain 'AE' and resid 48 through 62 Processing helix chain 'AE' and resid 66 through 68 No H-bonds generated for 'chain 'AE' and resid 66 through 68' Processing helix chain 'AE' and resid 69 through 84 Processing helix chain 'AE' and resid 86 through 91 Processing helix chain 'AE' and resid 93 through 101 removed outlier: 3.602A pdb=" N GLYAE 101 " --> pdb=" O LYSAE 97 " (cutoff:3.500A) Processing helix chain 'AE' and resid 116 through 120 Processing helix chain 'AE' and resid 128 through 136 Processing helix chain 'AE' and resid 146 through 156 Processing helix chain 'AE' and resid 160 through 163 Processing helix chain 'AE' and resid 164 through 182 Processing helix chain 'AE' and resid 188 through 192 Processing helix chain 'AE' and resid 193 through 207 removed outlier: 3.605A pdb=" N VALAE 199 " --> pdb=" O GLYAE 195 " (cutoff:3.500A) Processing helix chain 'AE' and resid 207 through 221 removed outlier: 3.500A pdb=" N LYSAE 211 " --> pdb=" O ASNAE 207 " (cutoff:3.500A) Processing helix chain 'AE' and resid 226 through 238 Processing helix chain 'AE' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEUAE 251 " --> pdb=" O VALAE 247 " (cutoff:3.500A) Processing helix chain 'AE' and resid 266 through 269 Processing helix chain 'AE' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASNAE 275 " --> pdb=" O ALAAE 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLUAE 276 " --> pdb=" O LYSAE 272 " (cutoff:3.500A) Processing helix chain 'AE' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLUAE 292 " --> pdb=" O LYSAE 289 " (cutoff:3.500A) Proline residue: AE 295 - end of helix Processing helix chain 'AE' and resid 304 through 308 Processing helix chain 'AE' and resid 309 through 312 Processing helix chain 'AE' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALAAE 318 " --> pdb=" O PROAE 314 " (cutoff:3.500A) Processing helix chain 'AE' and resid 330 through 334 Processing helix chain 'AE' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLNAE 342 " --> pdb=" O GLUAE 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEUAE 343 " --> pdb=" O GLNAE 339 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEUAE 363 " --> pdb=" O GLUAE 359 " (cutoff:3.500A) Processing helix chain 'AE' and resid 364 through 366 No H-bonds generated for 'chain 'AE' and resid 364 through 366' Processing helix chain 'AE' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILEAE 375 " --> pdb=" O GLNAE 371 " (cutoff:3.500A) Processing helix chain 'AG' and resid 22 through 27 Processing helix chain 'AG' and resid 48 through 62 Processing helix chain 'AG' and resid 66 through 68 No H-bonds generated for 'chain 'AG' and resid 66 through 68' Processing helix chain 'AG' and resid 69 through 84 Processing helix chain 'AG' and resid 86 through 91 Processing helix chain 'AG' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLYAG 101 " --> pdb=" O LYSAG 97 " (cutoff:3.500A) Processing helix chain 'AG' and resid 116 through 120 Processing helix chain 'AG' and resid 128 through 136 Processing helix chain 'AG' and resid 146 through 156 Processing helix chain 'AG' and resid 160 through 163 Processing helix chain 'AG' and resid 164 through 182 Processing helix chain 'AG' and resid 188 through 192 Processing helix chain 'AG' and resid 193 through 207 removed outlier: 3.605A pdb=" N VALAG 199 " --> pdb=" O GLYAG 195 " (cutoff:3.500A) Processing helix chain 'AG' and resid 207 through 221 removed outlier: 3.500A pdb=" N LYSAG 211 " --> pdb=" O ASNAG 207 " (cutoff:3.500A) Processing helix chain 'AG' and resid 226 through 238 Processing helix chain 'AG' and resid 245 through 254 removed outlier: 3.749A pdb=" N LEUAG 251 " --> pdb=" O VALAG 247 " (cutoff:3.500A) Processing helix chain 'AG' and resid 266 through 269 Processing helix chain 'AG' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASNAG 275 " --> pdb=" O ALAAG 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLUAG 276 " --> pdb=" O LYSAG 272 " (cutoff:3.500A) Processing helix chain 'AG' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLUAG 292 " --> pdb=" O LYSAG 289 " (cutoff:3.500A) Proline residue: AG 295 - end of helix Processing helix chain 'AG' and resid 304 through 308 Processing helix chain 'AG' and resid 309 through 312 Processing helix chain 'AG' and resid 313 through 325 removed outlier: 3.503A pdb=" N ALAAG 318 " --> pdb=" O PROAG 314 " (cutoff:3.500A) Processing helix chain 'AG' and resid 330 through 334 Processing helix chain 'AG' and resid 337 through 363 removed outlier: 4.377A pdb=" N GLNAG 342 " --> pdb=" O GLUAG 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEUAG 343 " --> pdb=" O GLNAG 339 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEUAG 363 " --> pdb=" O GLUAG 359 " (cutoff:3.500A) Processing helix chain 'AG' and resid 364 through 366 No H-bonds generated for 'chain 'AG' and resid 364 through 366' Processing helix chain 'AG' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILEAG 375 " --> pdb=" O GLNAG 371 " (cutoff:3.500A) Processing helix chain 'AI' and resid 22 through 27 Processing helix chain 'AI' and resid 48 through 62 Processing helix chain 'AI' and resid 66 through 68 No H-bonds generated for 'chain 'AI' and resid 66 through 68' Processing helix chain 'AI' and resid 69 through 84 Processing helix chain 'AI' and resid 86 through 91 Processing helix chain 'AI' and resid 93 through 101 removed outlier: 3.600A pdb=" N GLYAI 101 " --> pdb=" O LYSAI 97 " (cutoff:3.500A) Processing helix chain 'AI' and resid 116 through 120 Processing helix chain 'AI' and resid 128 through 136 Processing helix chain 'AI' and resid 146 through 156 Processing helix chain 'AI' and resid 160 through 163 Processing helix chain 'AI' and resid 164 through 182 Processing helix chain 'AI' and resid 188 through 192 Processing helix chain 'AI' and resid 193 through 207 removed outlier: 3.605A pdb=" N VALAI 199 " --> pdb=" O GLYAI 195 " (cutoff:3.500A) Processing helix chain 'AI' and resid 207 through 221 removed outlier: 3.500A pdb=" N LYSAI 211 " --> pdb=" O ASNAI 207 " (cutoff:3.500A) Processing helix chain 'AI' and resid 226 through 238 Processing helix chain 'AI' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEUAI 251 " --> pdb=" O VALAI 247 " (cutoff:3.500A) Processing helix chain 'AI' and resid 266 through 269 Processing helix chain 'AI' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASNAI 275 " --> pdb=" O ALAAI 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLUAI 276 " --> pdb=" O LYSAI 272 " (cutoff:3.500A) Processing helix chain 'AI' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLUAI 292 " --> pdb=" O LYSAI 289 " (cutoff:3.500A) Proline residue: AI 295 - end of helix Processing helix chain 'AI' and resid 304 through 308 Processing helix chain 'AI' and resid 309 through 312 Processing helix chain 'AI' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALAAI 318 " --> pdb=" O PROAI 314 " (cutoff:3.500A) Processing helix chain 'AI' and resid 330 through 334 Processing helix chain 'AI' and resid 337 through 363 removed outlier: 4.377A pdb=" N GLNAI 342 " --> pdb=" O GLUAI 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEUAI 343 " --> pdb=" O GLNAI 339 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEUAI 363 " --> pdb=" O GLUAI 359 " (cutoff:3.500A) Processing helix chain 'AI' and resid 364 through 366 No H-bonds generated for 'chain 'AI' and resid 364 through 366' Processing helix chain 'AI' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILEAI 375 " --> pdb=" O GLNAI 371 " (cutoff:3.500A) Processing helix chain 'AK' and resid 22 through 27 Processing helix chain 'AK' and resid 48 through 62 Processing helix chain 'AK' and resid 66 through 68 No H-bonds generated for 'chain 'AK' and resid 66 through 68' Processing helix chain 'AK' and resid 69 through 84 Processing helix chain 'AK' and resid 86 through 91 Processing helix chain 'AK' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLYAK 101 " --> pdb=" O LYSAK 97 " (cutoff:3.500A) Processing helix chain 'AK' and resid 116 through 120 Processing helix chain 'AK' and resid 128 through 136 Processing helix chain 'AK' and resid 146 through 156 Processing helix chain 'AK' and resid 160 through 163 Processing helix chain 'AK' and resid 164 through 182 Processing helix chain 'AK' and resid 188 through 192 Processing helix chain 'AK' and resid 193 through 207 removed outlier: 3.604A pdb=" N VALAK 199 " --> pdb=" O GLYAK 195 " (cutoff:3.500A) Processing helix chain 'AK' and resid 207 through 221 removed outlier: 3.501A pdb=" N LYSAK 211 " --> pdb=" O ASNAK 207 " (cutoff:3.500A) Processing helix chain 'AK' and resid 226 through 238 Processing helix chain 'AK' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEUAK 251 " --> pdb=" O VALAK 247 " (cutoff:3.500A) Processing helix chain 'AK' and resid 266 through 269 Processing helix chain 'AK' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASNAK 275 " --> pdb=" O ALAAK 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLUAK 276 " --> pdb=" O LYSAK 272 " (cutoff:3.500A) Processing helix chain 'AK' and resid 289 through 297 removed outlier: 6.806A pdb=" N GLUAK 292 " --> pdb=" O LYSAK 289 " (cutoff:3.500A) Proline residue: AK 295 - end of helix Processing helix chain 'AK' and resid 304 through 308 Processing helix chain 'AK' and resid 309 through 312 Processing helix chain 'AK' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALAAK 318 " --> pdb=" O PROAK 314 " (cutoff:3.500A) Processing helix chain 'AK' and resid 330 through 334 Processing helix chain 'AK' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLNAK 342 " --> pdb=" O GLUAK 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEUAK 343 " --> pdb=" O GLNAK 339 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEUAK 363 " --> pdb=" O GLUAK 359 " (cutoff:3.500A) Processing helix chain 'AK' and resid 364 through 366 No H-bonds generated for 'chain 'AK' and resid 364 through 366' Processing helix chain 'AK' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILEAK 375 " --> pdb=" O GLNAK 371 " (cutoff:3.500A) Processing helix chain 'AM' and resid 22 through 27 Processing helix chain 'AM' and resid 48 through 62 Processing helix chain 'AM' and resid 66 through 68 No H-bonds generated for 'chain 'AM' and resid 66 through 68' Processing helix chain 'AM' and resid 69 through 84 Processing helix chain 'AM' and resid 86 through 91 Processing helix chain 'AM' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLYAM 101 " --> pdb=" O LYSAM 97 " (cutoff:3.500A) Processing helix chain 'AM' and resid 116 through 120 Processing helix chain 'AM' and resid 128 through 136 Processing helix chain 'AM' and resid 146 through 156 Processing helix chain 'AM' and resid 160 through 163 Processing helix chain 'AM' and resid 164 through 182 Processing helix chain 'AM' and resid 188 through 192 Processing helix chain 'AM' and resid 193 through 207 removed outlier: 3.605A pdb=" N VALAM 199 " --> pdb=" O GLYAM 195 " (cutoff:3.500A) Processing helix chain 'AM' and resid 207 through 221 removed outlier: 3.501A pdb=" N LYSAM 211 " --> pdb=" O ASNAM 207 " (cutoff:3.500A) Processing helix chain 'AM' and resid 226 through 238 Processing helix chain 'AM' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEUAM 251 " --> pdb=" O VALAM 247 " (cutoff:3.500A) Processing helix chain 'AM' and resid 266 through 269 Processing helix chain 'AM' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASNAM 275 " --> pdb=" O ALAAM 271 " (cutoff:3.500A) removed outlier: 5.214A pdb=" N GLUAM 276 " --> pdb=" O LYSAM 272 " (cutoff:3.500A) Processing helix chain 'AM' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLUAM 292 " --> pdb=" O LYSAM 289 " (cutoff:3.500A) Proline residue: AM 295 - end of helix Processing helix chain 'AM' and resid 304 through 308 Processing helix chain 'AM' and resid 309 through 312 Processing helix chain 'AM' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALAAM 318 " --> pdb=" O PROAM 314 " (cutoff:3.500A) Processing helix chain 'AM' and resid 330 through 334 Processing helix chain 'AM' and resid 337 through 363 removed outlier: 4.377A pdb=" N GLNAM 342 " --> pdb=" O GLUAM 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEUAM 343 " --> pdb=" O GLNAM 339 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEUAM 363 " --> pdb=" O GLUAM 359 " (cutoff:3.500A) Processing helix chain 'AM' and resid 364 through 366 No H-bonds generated for 'chain 'AM' and resid 364 through 366' Processing helix chain 'AM' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILEAM 375 " --> pdb=" O GLNAM 371 " (cutoff:3.500A) Processing helix chain 'AO' and resid 22 through 27 Processing helix chain 'AO' and resid 48 through 62 Processing helix chain 'AO' and resid 66 through 68 No H-bonds generated for 'chain 'AO' and resid 66 through 68' Processing helix chain 'AO' and resid 69 through 84 Processing helix chain 'AO' and resid 86 through 91 Processing helix chain 'AO' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLYAO 101 " --> pdb=" O LYSAO 97 " (cutoff:3.500A) Processing helix chain 'AO' and resid 116 through 120 Processing helix chain 'AO' and resid 128 through 136 Processing helix chain 'AO' and resid 146 through 156 Processing helix chain 'AO' and resid 160 through 163 Processing helix chain 'AO' and resid 164 through 182 Processing helix chain 'AO' and resid 188 through 192 Processing helix chain 'AO' and resid 193 through 207 removed outlier: 3.604A pdb=" N VALAO 199 " --> pdb=" O GLYAO 195 " (cutoff:3.500A) Processing helix chain 'AO' and resid 207 through 221 Processing helix chain 'AO' and resid 226 through 238 Processing helix chain 'AO' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEUAO 251 " --> pdb=" O VALAO 247 " (cutoff:3.500A) Processing helix chain 'AO' and resid 266 through 269 Processing helix chain 'AO' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASNAO 275 " --> pdb=" O ALAAO 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLUAO 276 " --> pdb=" O LYSAO 272 " (cutoff:3.500A) Processing helix chain 'AO' and resid 289 through 297 removed outlier: 6.806A pdb=" N GLUAO 292 " --> pdb=" O LYSAO 289 " (cutoff:3.500A) Proline residue: AO 295 - end of helix Processing helix chain 'AO' and resid 304 through 308 Processing helix chain 'AO' and resid 309 through 312 Processing helix chain 'AO' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALAAO 318 " --> pdb=" O PROAO 314 " (cutoff:3.500A) Processing helix chain 'AO' and resid 330 through 334 Processing helix chain 'AO' and resid 337 through 363 removed outlier: 4.377A pdb=" N GLNAO 342 " --> pdb=" O GLUAO 338 " (cutoff:3.500A) removed outlier: 5.099A pdb=" N LEUAO 343 " --> pdb=" O GLNAO 339 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEUAO 363 " --> pdb=" O GLUAO 359 " (cutoff:3.500A) Processing helix chain 'AO' and resid 364 through 366 No H-bonds generated for 'chain 'AO' and resid 364 through 366' Processing helix chain 'AO' and resid 370 through 406 removed outlier: 3.530A pdb=" N ILEAO 375 " --> pdb=" O GLNAO 371 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 22 through 27 Processing helix chain 'AQ' and resid 48 through 62 Processing helix chain 'AQ' and resid 66 through 68 No H-bonds generated for 'chain 'AQ' and resid 66 through 68' Processing helix chain 'AQ' and resid 69 through 84 Processing helix chain 'AQ' and resid 86 through 91 Processing helix chain 'AQ' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLYAQ 101 " --> pdb=" O LYSAQ 97 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 116 through 120 Processing helix chain 'AQ' and resid 128 through 136 Processing helix chain 'AQ' and resid 146 through 156 Processing helix chain 'AQ' and resid 160 through 163 Processing helix chain 'AQ' and resid 164 through 182 Processing helix chain 'AQ' and resid 188 through 192 Processing helix chain 'AQ' and resid 193 through 207 removed outlier: 3.605A pdb=" N VALAQ 199 " --> pdb=" O GLYAQ 195 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 207 through 221 removed outlier: 3.500A pdb=" N LYSAQ 211 " --> pdb=" O ASNAQ 207 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 226 through 238 Processing helix chain 'AQ' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEUAQ 251 " --> pdb=" O VALAQ 247 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 266 through 269 Processing helix chain 'AQ' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASNAQ 275 " --> pdb=" O ALAAQ 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLUAQ 276 " --> pdb=" O LYSAQ 272 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLUAQ 292 " --> pdb=" O LYSAQ 289 " (cutoff:3.500A) Proline residue: AQ 295 - end of helix Processing helix chain 'AQ' and resid 304 through 308 Processing helix chain 'AQ' and resid 309 through 312 Processing helix chain 'AQ' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALAAQ 318 " --> pdb=" O PROAQ 314 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 330 through 334 Processing helix chain 'AQ' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLNAQ 342 " --> pdb=" O GLUAQ 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEUAQ 343 " --> pdb=" O GLNAQ 339 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEUAQ 363 " --> pdb=" O GLUAQ 359 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 364 through 366 No H-bonds generated for 'chain 'AQ' and resid 364 through 366' Processing helix chain 'AQ' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILEAQ 375 " --> pdb=" O GLNAQ 371 " (cutoff:3.500A) Processing helix chain 'AS' and resid 22 through 27 Processing helix chain 'AS' and resid 48 through 62 Processing helix chain 'AS' and resid 66 through 68 No H-bonds generated for 'chain 'AS' and resid 66 through 68' Processing helix chain 'AS' and resid 69 through 84 Processing helix chain 'AS' and resid 86 through 91 Processing helix chain 'AS' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLYAS 101 " --> pdb=" O LYSAS 97 " (cutoff:3.500A) Processing helix chain 'AS' and resid 116 through 120 Processing helix chain 'AS' and resid 128 through 136 Processing helix chain 'AS' and resid 146 through 156 Processing helix chain 'AS' and resid 160 through 163 Processing helix chain 'AS' and resid 164 through 182 Processing helix chain 'AS' and resid 188 through 192 Processing helix chain 'AS' and resid 193 through 207 removed outlier: 3.605A pdb=" N VALAS 199 " --> pdb=" O GLYAS 195 " (cutoff:3.500A) Processing helix chain 'AS' and resid 207 through 221 removed outlier: 3.501A pdb=" N LYSAS 211 " --> pdb=" O ASNAS 207 " (cutoff:3.500A) Processing helix chain 'AS' and resid 226 through 238 Processing helix chain 'AS' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEUAS 251 " --> pdb=" O VALAS 247 " (cutoff:3.500A) Processing helix chain 'AS' and resid 266 through 269 Processing helix chain 'AS' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASNAS 275 " --> pdb=" O ALAAS 271 " (cutoff:3.500A) removed outlier: 5.214A pdb=" N GLUAS 276 " --> pdb=" O LYSAS 272 " (cutoff:3.500A) Processing helix chain 'AS' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLUAS 292 " --> pdb=" O LYSAS 289 " (cutoff:3.500A) Proline residue: AS 295 - end of helix Processing helix chain 'AS' and resid 304 through 308 Processing helix chain 'AS' and resid 309 through 312 Processing helix chain 'AS' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALAAS 318 " --> pdb=" O PROAS 314 " (cutoff:3.500A) Processing helix chain 'AS' and resid 330 through 334 Processing helix chain 'AS' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLNAS 342 " --> pdb=" O GLUAS 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEUAS 343 " --> pdb=" O GLNAS 339 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEUAS 363 " --> pdb=" O GLUAS 359 " (cutoff:3.500A) Processing helix chain 'AS' and resid 364 through 366 No H-bonds generated for 'chain 'AS' and resid 364 through 366' Processing helix chain 'AS' and resid 370 through 406 removed outlier: 3.530A pdb=" N ILEAS 375 " --> pdb=" O GLNAS 371 " (cutoff:3.500A) Processing helix chain 'AU' and resid 22 through 27 Processing helix chain 'AU' and resid 48 through 62 Processing helix chain 'AU' and resid 66 through 68 No H-bonds generated for 'chain 'AU' and resid 66 through 68' Processing helix chain 'AU' and resid 69 through 84 Processing helix chain 'AU' and resid 86 through 91 Processing helix chain 'AU' and resid 93 through 101 removed outlier: 3.602A pdb=" N GLYAU 101 " --> pdb=" O LYSAU 97 " (cutoff:3.500A) Processing helix chain 'AU' and resid 116 through 120 Processing helix chain 'AU' and resid 128 through 136 Processing helix chain 'AU' and resid 146 through 156 Processing helix chain 'AU' and resid 160 through 163 Processing helix chain 'AU' and resid 164 through 182 Processing helix chain 'AU' and resid 188 through 192 Processing helix chain 'AU' and resid 193 through 207 removed outlier: 3.605A pdb=" N VALAU 199 " --> pdb=" O GLYAU 195 " (cutoff:3.500A) Processing helix chain 'AU' and resid 207 through 221 removed outlier: 3.501A pdb=" N LYSAU 211 " --> pdb=" O ASNAU 207 " (cutoff:3.500A) Processing helix chain 'AU' and resid 226 through 238 Processing helix chain 'AU' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEUAU 251 " --> pdb=" O VALAU 247 " (cutoff:3.500A) Processing helix chain 'AU' and resid 266 through 269 Processing helix chain 'AU' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASNAU 275 " --> pdb=" O ALAAU 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLUAU 276 " --> pdb=" O LYSAU 272 " (cutoff:3.500A) Processing helix chain 'AU' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLUAU 292 " --> pdb=" O LYSAU 289 " (cutoff:3.500A) Proline residue: AU 295 - end of helix Processing helix chain 'AU' and resid 304 through 308 Processing helix chain 'AU' and resid 309 through 312 Processing helix chain 'AU' and resid 313 through 325 removed outlier: 3.501A pdb=" N ALAAU 318 " --> pdb=" O PROAU 314 " (cutoff:3.500A) Processing helix chain 'AU' and resid 330 through 334 Processing helix chain 'AU' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLNAU 342 " --> pdb=" O GLUAU 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEUAU 343 " --> pdb=" O GLNAU 339 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEUAU 363 " --> pdb=" O GLUAU 359 " (cutoff:3.500A) Processing helix chain 'AU' and resid 364 through 366 No H-bonds generated for 'chain 'AU' and resid 364 through 366' Processing helix chain 'AU' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILEAU 375 " --> pdb=" O GLNAU 371 " (cutoff:3.500A) Processing helix chain 'AW' and resid 22 through 27 Processing helix chain 'AW' and resid 48 through 62 Processing helix chain 'AW' and resid 66 through 68 No H-bonds generated for 'chain 'AW' and resid 66 through 68' Processing helix chain 'AW' and resid 69 through 84 Processing helix chain 'AW' and resid 86 through 91 Processing helix chain 'AW' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLYAW 101 " --> pdb=" O LYSAW 97 " (cutoff:3.500A) Processing helix chain 'AW' and resid 116 through 120 Processing helix chain 'AW' and resid 128 through 136 Processing helix chain 'AW' and resid 146 through 156 Processing helix chain 'AW' and resid 160 through 163 Processing helix chain 'AW' and resid 164 through 182 Processing helix chain 'AW' and resid 188 through 192 Processing helix chain 'AW' and resid 193 through 207 removed outlier: 3.605A pdb=" N VALAW 199 " --> pdb=" O GLYAW 195 " (cutoff:3.500A) Processing helix chain 'AW' and resid 207 through 221 removed outlier: 3.501A pdb=" N LYSAW 211 " --> pdb=" O ASNAW 207 " (cutoff:3.500A) Processing helix chain 'AW' and resid 226 through 238 Processing helix chain 'AW' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEUAW 251 " --> pdb=" O VALAW 247 " (cutoff:3.500A) Processing helix chain 'AW' and resid 266 through 269 Processing helix chain 'AW' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASNAW 275 " --> pdb=" O ALAAW 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLUAW 276 " --> pdb=" O LYSAW 272 " (cutoff:3.500A) Processing helix chain 'AW' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLUAW 292 " --> pdb=" O LYSAW 289 " (cutoff:3.500A) Proline residue: AW 295 - end of helix Processing helix chain 'AW' and resid 304 through 308 Processing helix chain 'AW' and resid 309 through 312 Processing helix chain 'AW' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALAAW 318 " --> pdb=" O PROAW 314 " (cutoff:3.500A) Processing helix chain 'AW' and resid 330 through 334 Processing helix chain 'AW' and resid 337 through 363 removed outlier: 4.377A pdb=" N GLNAW 342 " --> pdb=" O GLUAW 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEUAW 343 " --> pdb=" O GLNAW 339 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEUAW 363 " --> pdb=" O GLUAW 359 " (cutoff:3.500A) Processing helix chain 'AW' and resid 364 through 366 No H-bonds generated for 'chain 'AW' and resid 364 through 366' Processing helix chain 'AW' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILEAW 375 " --> pdb=" O GLNAW 371 " (cutoff:3.500A) Processing helix chain 'AY' and resid 22 through 27 Processing helix chain 'AY' and resid 48 through 62 Processing helix chain 'AY' and resid 66 through 68 No H-bonds generated for 'chain 'AY' and resid 66 through 68' Processing helix chain 'AY' and resid 69 through 84 Processing helix chain 'AY' and resid 86 through 91 Processing helix chain 'AY' and resid 93 through 101 removed outlier: 3.602A pdb=" N GLYAY 101 " --> pdb=" O LYSAY 97 " (cutoff:3.500A) Processing helix chain 'AY' and resid 116 through 120 Processing helix chain 'AY' and resid 128 through 136 Processing helix chain 'AY' and resid 146 through 156 Processing helix chain 'AY' and resid 160 through 163 Processing helix chain 'AY' and resid 164 through 182 Processing helix chain 'AY' and resid 188 through 192 Processing helix chain 'AY' and resid 193 through 207 removed outlier: 3.605A pdb=" N VALAY 199 " --> pdb=" O GLYAY 195 " (cutoff:3.500A) Processing helix chain 'AY' and resid 207 through 221 Processing helix chain 'AY' and resid 226 through 238 Processing helix chain 'AY' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEUAY 251 " --> pdb=" O VALAY 247 " (cutoff:3.500A) Processing helix chain 'AY' and resid 266 through 269 Processing helix chain 'AY' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASNAY 275 " --> pdb=" O ALAAY 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLUAY 276 " --> pdb=" O LYSAY 272 " (cutoff:3.500A) Processing helix chain 'AY' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLUAY 292 " --> pdb=" O LYSAY 289 " (cutoff:3.500A) Proline residue: AY 295 - end of helix Processing helix chain 'AY' and resid 304 through 308 Processing helix chain 'AY' and resid 309 through 312 Processing helix chain 'AY' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALAAY 318 " --> pdb=" O PROAY 314 " (cutoff:3.500A) Processing helix chain 'AY' and resid 330 through 334 Processing helix chain 'AY' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLNAY 342 " --> pdb=" O GLUAY 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEUAY 343 " --> pdb=" O GLNAY 339 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEUAY 363 " --> pdb=" O GLUAY 359 " (cutoff:3.500A) Processing helix chain 'AY' and resid 364 through 366 No H-bonds generated for 'chain 'AY' and resid 364 through 366' Processing helix chain 'AY' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILEAY 375 " --> pdb=" O GLNAY 371 " (cutoff:3.500A) Processing helix chain 'A0' and resid 22 through 27 Processing helix chain 'A0' and resid 48 through 62 Processing helix chain 'A0' and resid 66 through 68 No H-bonds generated for 'chain 'A0' and resid 66 through 68' Processing helix chain 'A0' and resid 69 through 84 Processing helix chain 'A0' and resid 86 through 91 Processing helix chain 'A0' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLYA0 101 " --> pdb=" O LYSA0 97 " (cutoff:3.500A) Processing helix chain 'A0' and resid 116 through 120 Processing helix chain 'A0' and resid 128 through 136 Processing helix chain 'A0' and resid 146 through 156 Processing helix chain 'A0' and resid 160 through 163 Processing helix chain 'A0' and resid 164 through 182 Processing helix chain 'A0' and resid 188 through 192 Processing helix chain 'A0' and resid 193 through 207 removed outlier: 3.606A pdb=" N VALA0 199 " --> pdb=" O GLYA0 195 " (cutoff:3.500A) Processing helix chain 'A0' and resid 207 through 221 Processing helix chain 'A0' and resid 226 through 238 Processing helix chain 'A0' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEUA0 251 " --> pdb=" O VALA0 247 " (cutoff:3.500A) Processing helix chain 'A0' and resid 266 through 269 Processing helix chain 'A0' and resid 270 through 288 removed outlier: 3.990A pdb=" N ASNA0 275 " --> pdb=" O ALAA0 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLUA0 276 " --> pdb=" O LYSA0 272 " (cutoff:3.500A) Processing helix chain 'A0' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLUA0 292 " --> pdb=" O LYSA0 289 " (cutoff:3.500A) Proline residue: A0 295 - end of helix Processing helix chain 'A0' and resid 304 through 308 Processing helix chain 'A0' and resid 309 through 312 Processing helix chain 'A0' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALAA0 318 " --> pdb=" O PROA0 314 " (cutoff:3.500A) Processing helix chain 'A0' and resid 330 through 334 Processing helix chain 'A0' and resid 337 through 363 removed outlier: 4.377A pdb=" N GLNA0 342 " --> pdb=" O GLUA0 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEUA0 343 " --> pdb=" O GLNA0 339 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEUA0 363 " --> pdb=" O GLUA0 359 " (cutoff:3.500A) Processing helix chain 'A0' and resid 364 through 366 No H-bonds generated for 'chain 'A0' and resid 364 through 366' Processing helix chain 'A0' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILEA0 375 " --> pdb=" O GLNA0 371 " (cutoff:3.500A) Processing helix chain 'A2' and resid 22 through 27 Processing helix chain 'A2' and resid 48 through 62 Processing helix chain 'A2' and resid 66 through 68 No H-bonds generated for 'chain 'A2' and resid 66 through 68' Processing helix chain 'A2' and resid 69 through 84 Processing helix chain 'A2' and resid 86 through 91 Processing helix chain 'A2' and resid 93 through 101 removed outlier: 3.602A pdb=" N GLYA2 101 " --> pdb=" O LYSA2 97 " (cutoff:3.500A) Processing helix chain 'A2' and resid 116 through 120 Processing helix chain 'A2' and resid 128 through 136 Processing helix chain 'A2' and resid 146 through 156 Processing helix chain 'A2' and resid 160 through 163 Processing helix chain 'A2' and resid 164 through 182 Processing helix chain 'A2' and resid 188 through 192 Processing helix chain 'A2' and resid 193 through 207 removed outlier: 3.605A pdb=" N VALA2 199 " --> pdb=" O GLYA2 195 " (cutoff:3.500A) Processing helix chain 'A2' and resid 207 through 221 removed outlier: 3.501A pdb=" N LYSA2 211 " --> pdb=" O ASNA2 207 " (cutoff:3.500A) Processing helix chain 'A2' and resid 226 through 238 Processing helix chain 'A2' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEUA2 251 " --> pdb=" O VALA2 247 " (cutoff:3.500A) Processing helix chain 'A2' and resid 266 through 269 Processing helix chain 'A2' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASNA2 275 " --> pdb=" O ALAA2 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLUA2 276 " --> pdb=" O LYSA2 272 " (cutoff:3.500A) Processing helix chain 'A2' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLUA2 292 " --> pdb=" O LYSA2 289 " (cutoff:3.500A) Proline residue: A2 295 - end of helix Processing helix chain 'A2' and resid 304 through 308 Processing helix chain 'A2' and resid 309 through 312 Processing helix chain 'A2' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALAA2 318 " --> pdb=" O PROA2 314 " (cutoff:3.500A) Processing helix chain 'A2' and resid 330 through 334 Processing helix chain 'A2' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLNA2 342 " --> pdb=" O GLUA2 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEUA2 343 " --> pdb=" O GLNA2 339 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEUA2 363 " --> pdb=" O GLUA2 359 " (cutoff:3.500A) Processing helix chain 'A2' and resid 364 through 366 No H-bonds generated for 'chain 'A2' and resid 364 through 366' Processing helix chain 'A2' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILEA2 375 " --> pdb=" O GLNA2 371 " (cutoff:3.500A) Processing helix chain 'A4' and resid 22 through 27 Processing helix chain 'A4' and resid 48 through 62 Processing helix chain 'A4' and resid 66 through 68 No H-bonds generated for 'chain 'A4' and resid 66 through 68' Processing helix chain 'A4' and resid 69 through 84 Processing helix chain 'A4' and resid 86 through 91 Processing helix chain 'A4' and resid 93 through 101 removed outlier: 3.602A pdb=" N GLYA4 101 " --> pdb=" O LYSA4 97 " (cutoff:3.500A) Processing helix chain 'A4' and resid 116 through 120 Processing helix chain 'A4' and resid 128 through 136 Processing helix chain 'A4' and resid 146 through 156 Processing helix chain 'A4' and resid 160 through 163 Processing helix chain 'A4' and resid 164 through 182 Processing helix chain 'A4' and resid 188 through 192 Processing helix chain 'A4' and resid 193 through 207 removed outlier: 3.605A pdb=" N VALA4 199 " --> pdb=" O GLYA4 195 " (cutoff:3.500A) Processing helix chain 'A4' and resid 207 through 221 removed outlier: 3.501A pdb=" N LYSA4 211 " --> pdb=" O ASNA4 207 " (cutoff:3.500A) Processing helix chain 'A4' and resid 226 through 238 Processing helix chain 'A4' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEUA4 251 " --> pdb=" O VALA4 247 " (cutoff:3.500A) Processing helix chain 'A4' and resid 266 through 269 Processing helix chain 'A4' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASNA4 275 " --> pdb=" O ALAA4 271 " (cutoff:3.500A) removed outlier: 5.214A pdb=" N GLUA4 276 " --> pdb=" O LYSA4 272 " (cutoff:3.500A) Processing helix chain 'A4' and resid 289 through 297 removed outlier: 6.806A pdb=" N GLUA4 292 " --> pdb=" O LYSA4 289 " (cutoff:3.500A) Proline residue: A4 295 - end of helix Processing helix chain 'A4' and resid 304 through 308 Processing helix chain 'A4' and resid 309 through 312 Processing helix chain 'A4' and resid 313 through 325 removed outlier: 3.503A pdb=" N ALAA4 318 " --> pdb=" O PROA4 314 " (cutoff:3.500A) Processing helix chain 'A4' and resid 330 through 334 Processing helix chain 'A4' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLNA4 342 " --> pdb=" O GLUA4 338 " (cutoff:3.500A) removed outlier: 5.099A pdb=" N LEUA4 343 " --> pdb=" O GLNA4 339 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEUA4 363 " --> pdb=" O GLUA4 359 " (cutoff:3.500A) Processing helix chain 'A4' and resid 364 through 366 No H-bonds generated for 'chain 'A4' and resid 364 through 366' Processing helix chain 'A4' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILEA4 375 " --> pdb=" O GLNA4 371 " (cutoff:3.500A) Processing helix chain 'A6' and resid 22 through 27 Processing helix chain 'A6' and resid 48 through 62 Processing helix chain 'A6' and resid 66 through 68 No H-bonds generated for 'chain 'A6' and resid 66 through 68' Processing helix chain 'A6' and resid 69 through 84 Processing helix chain 'A6' and resid 86 through 91 Processing helix chain 'A6' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLYA6 101 " --> pdb=" O LYSA6 97 " (cutoff:3.500A) Processing helix chain 'A6' and resid 116 through 120 Processing helix chain 'A6' and resid 128 through 136 Processing helix chain 'A6' and resid 146 through 156 Processing helix chain 'A6' and resid 160 through 163 Processing helix chain 'A6' and resid 164 through 182 Processing helix chain 'A6' and resid 188 through 192 Processing helix chain 'A6' and resid 193 through 207 removed outlier: 3.605A pdb=" N VALA6 199 " --> pdb=" O GLYA6 195 " (cutoff:3.500A) Processing helix chain 'A6' and resid 207 through 221 removed outlier: 3.500A pdb=" N LYSA6 211 " --> pdb=" O ASNA6 207 " (cutoff:3.500A) Processing helix chain 'A6' and resid 226 through 238 Processing helix chain 'A6' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEUA6 251 " --> pdb=" O VALA6 247 " (cutoff:3.500A) Processing helix chain 'A6' and resid 266 through 269 Processing helix chain 'A6' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASNA6 275 " --> pdb=" O ALAA6 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLUA6 276 " --> pdb=" O LYSA6 272 " (cutoff:3.500A) Processing helix chain 'A6' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLUA6 292 " --> pdb=" O LYSA6 289 " (cutoff:3.500A) Proline residue: A6 295 - end of helix Processing helix chain 'A6' and resid 304 through 308 Processing helix chain 'A6' and resid 309 through 312 Processing helix chain 'A6' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALAA6 318 " --> pdb=" O PROA6 314 " (cutoff:3.500A) Processing helix chain 'A6' and resid 330 through 334 Processing helix chain 'A6' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLNA6 342 " --> pdb=" O GLUA6 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEUA6 343 " --> pdb=" O GLNA6 339 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEUA6 363 " --> pdb=" O GLUA6 359 " (cutoff:3.500A) Processing helix chain 'A6' and resid 364 through 366 No H-bonds generated for 'chain 'A6' and resid 364 through 366' Processing helix chain 'A6' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILEA6 375 " --> pdb=" O GLNA6 371 " (cutoff:3.500A) Processing helix chain 'A8' and resid 22 through 27 Processing helix chain 'A8' and resid 48 through 62 Processing helix chain 'A8' and resid 66 through 68 No H-bonds generated for 'chain 'A8' and resid 66 through 68' Processing helix chain 'A8' and resid 69 through 84 Processing helix chain 'A8' and resid 86 through 91 Processing helix chain 'A8' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLYA8 101 " --> pdb=" O LYSA8 97 " (cutoff:3.500A) Processing helix chain 'A8' and resid 116 through 120 Processing helix chain 'A8' and resid 128 through 136 Processing helix chain 'A8' and resid 146 through 156 Processing helix chain 'A8' and resid 160 through 163 Processing helix chain 'A8' and resid 164 through 182 Processing helix chain 'A8' and resid 188 through 192 Processing helix chain 'A8' and resid 193 through 207 removed outlier: 3.605A pdb=" N VALA8 199 " --> pdb=" O GLYA8 195 " (cutoff:3.500A) Processing helix chain 'A8' and resid 207 through 221 Processing helix chain 'A8' and resid 226 through 238 Processing helix chain 'A8' and resid 245 through 254 removed outlier: 3.750A pdb=" N LEUA8 251 " --> pdb=" O VALA8 247 " (cutoff:3.500A) Processing helix chain 'A8' and resid 266 through 269 Processing helix chain 'A8' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASNA8 275 " --> pdb=" O ALAA8 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLUA8 276 " --> pdb=" O LYSA8 272 " (cutoff:3.500A) Processing helix chain 'A8' and resid 289 through 297 removed outlier: 6.805A pdb=" N GLUA8 292 " --> pdb=" O LYSA8 289 " (cutoff:3.500A) Proline residue: A8 295 - end of helix Processing helix chain 'A8' and resid 304 through 308 Processing helix chain 'A8' and resid 309 through 312 Processing helix chain 'A8' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALAA8 318 " --> pdb=" O PROA8 314 " (cutoff:3.500A) Processing helix chain 'A8' and resid 330 through 334 Processing helix chain 'A8' and resid 337 through 363 removed outlier: 4.377A pdb=" N GLNA8 342 " --> pdb=" O GLUA8 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEUA8 343 " --> pdb=" O GLNA8 339 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEUA8 363 " --> pdb=" O GLUA8 359 " (cutoff:3.500A) Processing helix chain 'A8' and resid 364 through 366 No H-bonds generated for 'chain 'A8' and resid 364 through 366' Processing helix chain 'A8' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILEA8 375 " --> pdb=" O GLNA8 371 " (cutoff:3.500A) Processing helix chain 'BA' and resid 22 through 27 Processing helix chain 'BA' and resid 48 through 62 Processing helix chain 'BA' and resid 66 through 68 No H-bonds generated for 'chain 'BA' and resid 66 through 68' Processing helix chain 'BA' and resid 69 through 84 Processing helix chain 'BA' and resid 86 through 91 Processing helix chain 'BA' and resid 93 through 101 removed outlier: 3.601A pdb=" N GLYBA 101 " --> pdb=" O LYSBA 97 " (cutoff:3.500A) Processing helix chain 'BA' and resid 116 through 120 Processing helix chain 'BA' and resid 128 through 136 Processing helix chain 'BA' and resid 146 through 156 Processing helix chain 'BA' and resid 160 through 163 Processing helix chain 'BA' and resid 164 through 182 Processing helix chain 'BA' and resid 188 through 192 Processing helix chain 'BA' and resid 193 through 207 removed outlier: 3.604A pdb=" N VALBA 199 " --> pdb=" O GLYBA 195 " (cutoff:3.500A) Processing helix chain 'BA' and resid 207 through 221 removed outlier: 3.500A pdb=" N LYSBA 211 " --> pdb=" O ASNBA 207 " (cutoff:3.500A) Processing helix chain 'BA' and resid 226 through 238 Processing helix chain 'BA' and resid 245 through 254 removed outlier: 3.749A pdb=" N LEUBA 251 " --> pdb=" O VALBA 247 " (cutoff:3.500A) Processing helix chain 'BA' and resid 266 through 269 Processing helix chain 'BA' and resid 270 through 288 removed outlier: 3.989A pdb=" N ASNBA 275 " --> pdb=" O ALABA 271 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N GLUBA 276 " --> pdb=" O LYSBA 272 " (cutoff:3.500A) Processing helix chain 'BA' and resid 289 through 297 removed outlier: 6.804A pdb=" N GLUBA 292 " --> pdb=" O LYSBA 289 " (cutoff:3.500A) Proline residue: BA 295 - end of helix Processing helix chain 'BA' and resid 304 through 308 Processing helix chain 'BA' and resid 309 through 312 Processing helix chain 'BA' and resid 313 through 325 removed outlier: 3.502A pdb=" N ALABA 318 " --> pdb=" O PROBA 314 " (cutoff:3.500A) Processing helix chain 'BA' and resid 330 through 334 Processing helix chain 'BA' and resid 337 through 363 removed outlier: 4.376A pdb=" N GLNBA 342 " --> pdb=" O GLUBA 338 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEUBA 343 " --> pdb=" O GLNBA 339 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEUBA 363 " --> pdb=" O GLUBA 359 " (cutoff:3.500A) Processing helix chain 'BA' and resid 364 through 366 No H-bonds generated for 'chain 'BA' and resid 364 through 366' Processing helix chain 'BA' and resid 370 through 406 removed outlier: 3.531A pdb=" N ILEBA 375 " --> pdb=" O GLNBA 371 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'A' and resid 39 through 44 Processing sheet with id= 2, first strand: chain 'A' and resid 255 through 258 Processing sheet with id= 3, first strand: chain 'B' and resid 39 through 44 Processing sheet with id= 4, first strand: chain 'B' and resid 255 through 258 Processing sheet with id= 5, first strand: chain 'E' and resid 39 through 44 Processing sheet with id= 6, first strand: chain 'E' and resid 255 through 258 Processing sheet with id= 7, first strand: chain 'G' and resid 39 through 44 Processing sheet with id= 8, first strand: chain 'G' and resid 255 through 258 Processing sheet with id= 9, first strand: chain 'I' and resid 39 through 44 Processing sheet with id= 10, first strand: chain 'I' and resid 255 through 258 Processing sheet with id= 11, first strand: chain 'K' and resid 39 through 44 Processing sheet with id= 12, first strand: chain 'K' and resid 255 through 258 Processing sheet with id= 13, first strand: chain 'M' and resid 39 through 44 Processing sheet with id= 14, first strand: chain 'M' and resid 255 through 258 Processing sheet with id= 15, first strand: chain 'O' and resid 39 through 44 Processing sheet with id= 16, first strand: chain 'O' and resid 255 through 258 Processing sheet with id= 17, first strand: chain 'Q' and resid 39 through 44 Processing sheet with id= 18, first strand: chain 'Q' and resid 255 through 258 Processing sheet with id= 19, first strand: chain 'S' and resid 39 through 44 Processing sheet with id= 20, first strand: chain 'S' and resid 255 through 258 Processing sheet with id= 21, first strand: chain 'U' and resid 39 through 44 Processing sheet with id= 22, first strand: chain 'U' and resid 255 through 258 Processing sheet with id= 23, first strand: chain 'W' and resid 39 through 44 Processing sheet with id= 24, first strand: chain 'W' and resid 255 through 258 Processing sheet with id= 25, first strand: chain 'Y' and resid 39 through 44 Processing sheet with id= 26, first strand: chain 'Y' and resid 255 through 258 Processing sheet with id= 27, first strand: chain '0' and resid 39 through 44 Processing sheet with id= 28, first strand: chain '0' and resid 255 through 258 Processing sheet with id= 29, first strand: chain '2' and resid 39 through 44 Processing sheet with id= 30, first strand: chain '2' and resid 255 through 258 Processing sheet with id= 31, first strand: chain '4' and resid 39 through 44 Processing sheet with id= 32, first strand: chain '4' and resid 255 through 258 Processing sheet with id= 33, first strand: chain '6' and resid 39 through 44 Processing sheet with id= 34, first strand: chain '6' and resid 255 through 258 Processing sheet with id= 35, first strand: chain '8' and resid 39 through 44 Processing sheet with id= 36, first strand: chain '8' and resid 255 through 258 Processing sheet with id= 37, first strand: chain 'a' and resid 39 through 44 Processing sheet with id= 38, first strand: chain 'a' and resid 255 through 258 Processing sheet with id= 39, first strand: chain 'c' and resid 39 through 44 Processing sheet with id= 40, first strand: chain 'c' and resid 255 through 258 Processing sheet with id= 41, first strand: chain 'e' and resid 39 through 44 Processing sheet with id= 42, first strand: chain 'e' and resid 255 through 258 Processing sheet with id= 43, first strand: chain 'g' and resid 39 through 44 Processing sheet with id= 44, first strand: chain 'g' and resid 255 through 258 Processing sheet with id= 45, first strand: chain 'i' and resid 39 through 44 Processing sheet with id= 46, first strand: chain 'i' and resid 255 through 258 Processing sheet with id= 47, first strand: chain 'k' and resid 39 through 44 Processing sheet with id= 48, first strand: chain 'k' and resid 255 through 258 Processing sheet with id= 49, first strand: chain 'm' and resid 39 through 44 Processing sheet with id= 50, first strand: chain 'm' and resid 255 through 258 Processing sheet with id= 51, first strand: chain 'o' and resid 39 through 44 Processing sheet with id= 52, first strand: chain 'o' and resid 255 through 258 Processing sheet with id= 53, first strand: chain 'q' and resid 39 through 44 Processing sheet with id= 54, first strand: chain 'q' and resid 255 through 258 Processing sheet with id= 55, first strand: chain 's' and resid 39 through 44 Processing sheet with id= 56, first strand: chain 's' and resid 255 through 258 Processing sheet with id= 57, first strand: chain 'u' and resid 39 through 44 Processing sheet with id= 58, first strand: chain 'u' and resid 255 through 258 Processing sheet with id= 59, first strand: chain 'w' and resid 39 through 44 Processing sheet with id= 60, first strand: chain 'w' and resid 255 through 258 Processing sheet with id= 61, first strand: chain 'y' and resid 39 through 44 Processing sheet with id= 62, first strand: chain 'y' and resid 255 through 258 Processing sheet with id= 63, first strand: chain 'AA' and resid 39 through 44 Processing sheet with id= 64, first strand: chain 'AA' and resid 255 through 258 Processing sheet with id= 65, first strand: chain 'AC' and resid 39 through 44 Processing sheet with id= 66, first strand: chain 'AC' and resid 255 through 258 Processing sheet with id= 67, first strand: chain 'AE' and resid 39 through 44 Processing sheet with id= 68, first strand: chain 'AE' and resid 255 through 258 Processing sheet with id= 69, first strand: chain 'AG' and resid 39 through 44 Processing sheet with id= 70, first strand: chain 'AG' and resid 255 through 258 Processing sheet with id= 71, first strand: chain 'AI' and resid 39 through 44 Processing sheet with id= 72, first strand: chain 'AI' and resid 255 through 258 Processing sheet with id= 73, first strand: chain 'AK' and resid 39 through 44 Processing sheet with id= 74, first strand: chain 'AK' and resid 255 through 258 Processing sheet with id= 75, first strand: chain 'AM' and resid 39 through 44 Processing sheet with id= 76, first strand: chain 'AM' and resid 255 through 258 Processing sheet with id= 77, first strand: chain 'AO' and resid 39 through 44 Processing sheet with id= 78, first strand: chain 'AO' and resid 255 through 258 Processing sheet with id= 79, first strand: chain 'AQ' and resid 39 through 44 Processing sheet with id= 80, first strand: chain 'AQ' and resid 255 through 258 Processing sheet with id= 81, first strand: chain 'AS' and resid 39 through 44 Processing sheet with id= 82, first strand: chain 'AS' and resid 255 through 258 Processing sheet with id= 83, first strand: chain 'AU' and resid 39 through 44 Processing sheet with id= 84, first strand: chain 'AU' and resid 255 through 258 Processing sheet with id= 85, first strand: chain 'AW' and resid 39 through 44 Processing sheet with id= 86, first strand: chain 'AW' and resid 255 through 258 Processing sheet with id= 87, first strand: chain 'AY' and resid 39 through 44 Processing sheet with id= 88, first strand: chain 'AY' and resid 255 through 258 Processing sheet with id= 89, first strand: chain 'A0' and resid 39 through 44 Processing sheet with id= 90, first strand: chain 'A0' and resid 255 through 258 Processing sheet with id= 91, first strand: chain 'A2' and resid 39 through 44 Processing sheet with id= 92, first strand: chain 'A2' and resid 255 through 258 Processing sheet with id= 93, first strand: chain 'A4' and resid 39 through 44 Processing sheet with id= 94, first strand: chain 'A4' and resid 255 through 258 Processing sheet with id= 95, first strand: chain 'A6' and resid 39 through 44 Processing sheet with id= 96, first strand: chain 'A6' and resid 255 through 258 Processing sheet with id= 97, first strand: chain 'A8' and resid 39 through 44 Processing sheet with id= 98, first strand: chain 'A8' and resid 255 through 258 Processing sheet with id= 99, first strand: chain 'BA' and resid 39 through 44 Processing sheet with id=100, first strand: chain 'BA' and resid 255 through 258 9412 hydrogen bonds defined for protein. 25686 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 150 stacking parallelities Total time for adding SS restraints: 98.33 Time building geometry restraints manager: 55.69 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 26499 1.31 - 1.43: 41154 1.43 - 1.56: 90047 1.56 - 1.69: 700 1.69 - 1.81: 1050 Bond restraints: 159450 Sorted by residual: bond pdb=" CE1 HISA0 265 " pdb=" NE2 HISA0 265 " ideal model delta sigma weight residual 1.321 1.282 0.039 1.00e-02 1.00e+04 1.50e+01 bond pdb=" CE1 HISA8 265 " pdb=" NE2 HISA8 265 " ideal model delta sigma weight residual 1.321 1.282 0.039 1.00e-02 1.00e+04 1.50e+01 bond pdb=" CE1 HIS 4 265 " pdb=" NE2 HIS 4 265 " ideal model delta sigma weight residual 1.321 1.282 0.039 1.00e-02 1.00e+04 1.50e+01 bond pdb=" CE1 HIS U 265 " pdb=" NE2 HIS U 265 " ideal model delta sigma weight residual 1.321 1.282 0.039 1.00e-02 1.00e+04 1.50e+01 bond pdb=" CE1 HIS i 265 " pdb=" NE2 HIS i 265 " ideal model delta sigma weight residual 1.321 1.282 0.039 1.00e-02 1.00e+04 1.49e+01 ... (remaining 159445 not shown) Histogram of bond angle deviations from ideal: 98.00 - 105.17: 2999 105.17 - 112.35: 80487 112.35 - 119.52: 57280 119.52 - 126.69: 72803 126.69 - 133.86: 2531 Bond angle restraints: 216100 Sorted by residual: angle pdb=" N VAL B 114 " pdb=" CA VAL B 114 " pdb=" C VAL B 114 " ideal model delta sigma weight residual 109.30 117.64 -8.34 1.25e+00 6.40e-01 4.45e+01 angle pdb=" N VAL K 114 " pdb=" CA VAL K 114 " pdb=" C VAL K 114 " ideal model delta sigma weight residual 109.30 117.64 -8.34 1.25e+00 6.40e-01 4.45e+01 angle pdb=" N VAL Y 114 " pdb=" CA VAL Y 114 " pdb=" C VAL Y 114 " ideal model delta sigma weight residual 109.30 117.63 -8.33 1.25e+00 6.40e-01 4.44e+01 angle pdb=" N VALA4 114 " pdb=" CA VALA4 114 " pdb=" C VALA4 114 " ideal model delta sigma weight residual 109.30 117.63 -8.33 1.25e+00 6.40e-01 4.44e+01 angle pdb=" N VAL I 114 " pdb=" CA VAL I 114 " pdb=" C VAL I 114 " ideal model delta sigma weight residual 109.30 117.63 -8.33 1.25e+00 6.40e-01 4.44e+01 ... (remaining 216095 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.70: 90671 16.70 - 33.39: 2919 33.39 - 50.09: 994 50.09 - 66.79: 466 66.79 - 83.49: 300 Dihedral angle restraints: 95350 sinusoidal: 40700 harmonic: 54650 Sorted by residual: dihedral pdb=" CB GLU e 118 " pdb=" CG GLU e 118 " pdb=" CD GLU e 118 " pdb=" OE1 GLU e 118 " ideal model delta sinusoidal sigma weight residual 0.00 -83.49 83.49 1 3.00e+01 1.11e-03 9.46e+00 dihedral pdb=" CB GLU g 118 " pdb=" CG GLU g 118 " pdb=" CD GLU g 118 " pdb=" OE1 GLU g 118 " ideal model delta sinusoidal sigma weight residual 0.00 -83.48 83.48 1 3.00e+01 1.11e-03 9.46e+00 dihedral pdb=" CB GLUAQ 118 " pdb=" CG GLUAQ 118 " pdb=" CD GLUAQ 118 " pdb=" OE1 GLUAQ 118 " ideal model delta sinusoidal sigma weight residual 0.00 -83.48 83.48 1 3.00e+01 1.11e-03 9.46e+00 ... (remaining 95347 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.056: 14709 0.056 - 0.113: 6610 0.113 - 0.169: 2588 0.169 - 0.225: 643 0.225 - 0.282: 200 Chirality restraints: 24750 Sorted by residual: chirality pdb=" CA HISA6 220 " pdb=" N HISA6 220 " pdb=" C HISA6 220 " pdb=" CB HISA6 220 " both_signs ideal model delta sigma weight residual False 2.51 2.23 0.28 2.00e-01 2.50e+01 1.98e+00 chirality pdb=" CA HISAG 220 " pdb=" N HISAG 220 " pdb=" C HISAG 220 " pdb=" CB HISAG 220 " both_signs ideal model delta sigma weight residual False 2.51 2.23 0.28 2.00e-01 2.50e+01 1.97e+00 chirality pdb=" CA HIS u 220 " pdb=" N HIS u 220 " pdb=" C HIS u 220 " pdb=" CB HIS u 220 " both_signs ideal model delta sigma weight residual False 2.51 2.23 0.28 2.00e-01 2.50e+01 1.97e+00 ... (remaining 24747 not shown) Planarity restraints: 26650 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ALA 0 283 " -0.014 2.00e-02 2.50e+03 2.88e-02 8.31e+00 pdb=" C ALA 0 283 " 0.050 2.00e-02 2.50e+03 pdb=" O ALA 0 283 " -0.019 2.00e-02 2.50e+03 pdb=" N LEU 0 284 " -0.017 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ALAA0 283 " -0.014 2.00e-02 2.50e+03 2.87e-02 8.23e+00 pdb=" C ALAA0 283 " 0.050 2.00e-02 2.50e+03 pdb=" O ALAA0 283 " -0.019 2.00e-02 2.50e+03 pdb=" N LEUA0 284 " -0.017 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ALA 6 283 " -0.014 2.00e-02 2.50e+03 2.87e-02 8.21e+00 pdb=" C ALA 6 283 " 0.050 2.00e-02 2.50e+03 pdb=" O ALA 6 283 " -0.019 2.00e-02 2.50e+03 pdb=" N LEU 6 284 " -0.017 2.00e-02 2.50e+03 ... (remaining 26647 not shown) Histogram of nonbonded interaction distances: 1.28 - 2.00: 177 2.00 - 2.73: 16990 2.73 - 3.45: 216548 3.45 - 4.18: 382409 4.18 - 4.90: 696865 Nonbonded interactions: 1312989 Sorted by model distance: nonbonded pdb=" CG GLU W 349 " pdb=" NZ LYSAG 110 " model vdw 1.275 3.520 nonbonded pdb=" CG GLU c 349 " pdb=" NZ LYSAW 110 " model vdw 1.276 3.520 nonbonded pdb=" CG GLU a 349 " pdb=" NZ LYSAU 110 " model vdw 1.276 3.520 nonbonded pdb=" CG GLU k 349 " pdb=" NZ LYSA4 110 " model vdw 1.276 3.520 nonbonded pdb=" CG GLU e 349 " pdb=" NZ LYSAY 110 " model vdw 1.276 3.520 ... (remaining 1312984 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 '2' selection = chain '4' selection = chain '6' selection = chain '8' selection = chain 'A' selection = chain 'A0' selection = chain 'A2' selection = chain 'A4' selection = chain 'A6' selection = chain 'A8' selection = chain 'AA' selection = chain 'AC' selection = chain 'AE' selection = chain 'AG' selection = chain 'AI' selection = chain 'AK' selection = chain 'AM' selection = chain 'AO' selection = chain 'AQ' selection = chain 'AS' selection = chain 'AU' selection = chain 'AW' selection = chain 'AY' selection = chain 'B' selection = chain 'BA' selection = chain 'E' selection = chain 'G' selection = chain 'I' selection = chain 'K' selection = chain 'M' selection = chain 'O' selection = chain 'Q' selection = chain 'S' selection = chain 'U' selection = chain 'W' selection = chain 'Y' selection = chain 'a' selection = chain 'c' selection = chain 'e' selection = chain 'g' selection = chain 'i' selection = chain 'k' selection = chain 'm' selection = chain 'o' selection = chain 'q' selection = chain 's' selection = chain 'u' selection = chain 'w' selection = chain 'y' } ncs_group { reference = chain '1' selection = chain '3' selection = chain '5' selection = chain '7' selection = chain '9' selection = chain 'A1' selection = chain 'A3' selection = chain 'A5' selection = chain 'A7' selection = chain 'A9' selection = chain 'AB' selection = chain 'AD' selection = chain 'AF' selection = chain 'AH' selection = chain 'AJ' selection = chain 'AL' selection = chain 'AN' selection = chain 'AP' selection = chain 'AR' selection = chain 'AT' selection = chain 'AV' selection = chain 'AX' selection = chain 'AZ' selection = chain 'BB' selection = chain 'C' selection = chain 'D' selection = chain 'F' selection = chain 'H' selection = chain 'J' selection = chain 'L' selection = chain 'N' selection = chain 'P' selection = chain 'R' selection = chain 'T' selection = chain 'V' selection = chain 'X' selection = chain 'Z' selection = chain 'b' selection = chain 'd' selection = chain 'f' selection = chain 'h' selection = chain 'j' selection = chain 'l' selection = chain 'n' selection = chain 'p' selection = chain 'r' selection = chain 't' selection = chain 'v' selection = chain 'x' 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: 2.870 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: 0.210 Extract box with map and model: 16.880 Check model and map are aligned: 1.740 Set scattering table: 1.160 Process input model: 388.390 Find NCS groups from input model: 8.720 Set up NCS constraints: 3.020 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.430 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 425.440 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6158 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 : 0.016 0.089 159450 Z= 1.058 Angle : 1.347 8.341 216100 Z= 0.931 Chirality : 0.075 0.282 24750 Planarity : 0.008 0.036 26650 Dihedral : 12.086 83.486 59950 Min Nonbonded Distance : 1.275 Molprobity Statistics. All-atom Clashscore : 3.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.80 % Favored : 99.20 % Rotamer: Outliers : 0.32 % Allowed : 0.32 % Favored : 99.37 % 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: -0.03 (0.06), residues: 18650 helix: -0.25 (0.04), residues: 12300 sheet: -0.77 (0.18), residues: 800 loop : 1.16 (0.09), residues: 5550 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.006 TRP 8 191 HIS 0.010 0.003 HIS W 220 PHE 0.024 0.005 PHEAE 66 TYR 0.034 0.008 TYR 2 21 ARG 0.006 0.001 ARG Y 39 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37300 Ramachandran restraints generated. 18650 Oldfield, 0 Emsley, 18650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37300 Ramachandran restraints generated. 18650 Oldfield, 0 Emsley, 18650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4189 residues out of total 15850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 4139 time to evaluate : 12.610 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: A 187 TYR cc_start: 0.9254 (m-80) cc_final: 0.8937 (m-10) REVERT: Y 382 LYS cc_start: 0.7102 (tptt) cc_final: 0.6846 (mtmm) REVERT: 2 163 VAL cc_start: 0.7143 (t) cc_final: 0.6940 (t) REVERT: 4 200 ILE cc_start: 0.7028 (mm) cc_final: 0.6771 (mm) REVERT: 4 382 LYS cc_start: 0.7479 (tptt) cc_final: 0.7200 (mtmm) REVERT: 6 60 PHE cc_start: 0.8197 (m-80) cc_final: 0.7991 (m-80) REVERT: 8 330 THR cc_start: 0.7233 (p) cc_final: 0.6905 (p) REVERT: c 284 LEU cc_start: 0.7926 (mt) cc_final: 0.7680 (mt) REVERT: c 330 THR cc_start: 0.7838 (p) cc_final: 0.7585 (p) REVERT: e 292 GLU cc_start: 0.7447 (pm20) cc_final: 0.6907 (pm20) REVERT: k 171 LYS cc_start: 0.8816 (OUTLIER) cc_final: 0.8557 (tptt) REVERT: o 204 MET cc_start: 0.8103 (mmm) cc_final: 0.7656 (mmp) REVERT: q 171 LYS cc_start: 0.8824 (OUTLIER) cc_final: 0.8621 (tptt) REVERT: s 76 MET cc_start: 0.7973 (mtm) cc_final: 0.7747 (mtp) REVERT: u 171 LYS cc_start: 0.8536 (OUTLIER) cc_final: 0.8328 (tptt) REVERT: y 171 LYS cc_start: 0.8059 (OUTLIER) cc_final: 0.7859 (tptt) REVERT: y 176 ILE cc_start: 0.8287 (mt) cc_final: 0.8057 (mt) REVERT: y 187 TYR cc_start: 0.8971 (m-80) cc_final: 0.8545 (m-80) REVERT: AE 72 SER cc_start: 0.7924 (m) cc_final: 0.7642 (p) REVERT: AO 171 LYS cc_start: 0.6132 (OUTLIER) cc_final: 0.5927 (tptm) REVERT: AO 201 PHE cc_start: 0.7438 (t80) cc_final: 0.7214 (t80) REVERT: AQ 264 LEU cc_start: 0.7442 (tp) cc_final: 0.7218 (tp) REVERT: AU 306 ASN cc_start: 0.6621 (m-40) cc_final: 0.5958 (m-40) REVERT: A8 133 THR cc_start: 0.6502 (m) cc_final: 0.6238 (m) outliers start: 50 outliers final: 5 residues processed: 4189 average time/residue: 1.4667 time to fit residues: 10440.8741 Evaluate side-chains 2055 residues out of total 15850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 2045 time to evaluate : 12.734 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 171 LYS Chi-restraints excluded: chain E residue 171 LYS Chi-restraints excluded: chain O residue 171 LYS Chi-restraints excluded: chain S residue 171 LYS Chi-restraints excluded: chain 4 residue 171 LYS Chi-restraints excluded: chain k residue 171 LYS Chi-restraints excluded: chain q residue 171 LYS Chi-restraints excluded: chain u residue 171 LYS Chi-restraints excluded: chain y residue 171 LYS Chi-restraints excluded: chain AO residue 171 LYS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1850 random chunks: chunk 1562 optimal weight: 4.9990 chunk 1402 optimal weight: 6.9990 chunk 778 optimal weight: 8.9990 chunk 478 optimal weight: 8.9990 chunk 945 optimal weight: 3.9990 chunk 749 optimal weight: 0.9990 chunk 1450 optimal weight: 3.9990 chunk 561 optimal weight: 4.9990 chunk 881 optimal weight: 3.9990 chunk 1079 optimal weight: 5.9990 chunk 1680 optimal weight: 20.0000 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 58 GLN A 378 ASN B 54 GLN B 327 HIS B 371 GLN B 380 HIS E 54 GLN ** E 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 327 HIS E 353 GLN ** E 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 390 GLN G 306 ASN G 327 HIS G 371 GLN I 306 ASN K 306 ASN K 353 GLN M 306 ASN ** O 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 228 ASN O 306 ASN ** O 327 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 365 HIS Q 306 ASN Q 371 GLN S 38 GLN S 220 HIS S 306 ASN U 175 GLN U 306 ASN U 327 HIS W 306 ASN W 371 GLN Y 175 GLN Y 327 HIS Y 335 ASN Y 353 GLN ** 0 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 327 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 371 GLN 2 102 HIS 2 253 HIS 2 335 ASN 2 371 GLN 4 84 GLN 4 192 GLN 6 58 GLN ** 6 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 175 GLN 6 327 HIS 6 390 GLN 8 58 GLN 8 84 GLN ** 8 371 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 378 ASN ** a 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 175 GLN ** a 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 256 GLN a 371 GLN a 378 ASN c 84 GLN c 207 ASN ** c 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 378 ASN e 175 GLN e 182 GLN e 378 ASN i 175 GLN ** i 371 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 378 ASN k 381 GLN m 175 GLN m 182 GLN o 371 GLN u 389 GLN w 149 GLN AA 58 GLN AA 371 GLN AA 380 HIS AC 315 GLN AC 389 GLN AG 58 GLN AG 149 GLN AI 207 ASN AI 253 HIS AI 315 GLN AI 378 ASN AI 380 HIS AK 149 GLN AK 253 HIS AK 315 GLN AK 380 HIS ** AM 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 253 HIS AM 315 GLN AM 380 HIS AO 182 GLN AO 253 HIS AO 315 GLN AQ 38 GLN AQ 220 HIS AQ 253 HIS AQ 380 HIS AS 192 GLN ** AS 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 216 HIS AS 253 HIS AS 315 GLN AS 380 HIS AU 192 GLN ** AU 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 220 HIS AU 253 HIS AU 315 GLN AU 380 HIS AW 179 HIS AW 220 HIS AW 253 HIS AW 315 GLN AY 253 HIS AY 307 ASN A0 192 GLN A0 220 HIS A0 380 HIS A2 234 ASN A4 22 HIS A4 192 GLN A4 220 HIS A4 234 ASN ** A4 307 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 22 HIS A6 175 GLN A6 253 HIS A8 22 HIS A8 220 HIS A8 253 HIS BA 22 HIS BA 253 HIS BA 327 HIS Total number of N/Q/H flips: 125 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7843 moved from start: 0.6725 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.084 159450 Z= 0.303 Angle : 0.699 13.804 216100 Z= 0.367 Chirality : 0.044 0.386 24750 Planarity : 0.005 0.065 26650 Dihedral : 9.876 77.739 23640 Min Nonbonded Distance : 2.150 Molprobity Statistics. All-atom Clashscore : 7.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.93 % Favored : 99.07 % Rotamer: Outliers : 2.13 % Allowed : 7.22 % Favored : 90.65 % 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: 1.18 (0.06), residues: 18650 helix: 1.11 (0.05), residues: 11900 sheet: -2.01 (0.13), residues: 1300 loop : 1.16 (0.09), residues: 5450 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.003 TRPA8 191 HIS 0.017 0.002 HISAU 220 PHE 0.033 0.002 PHE a 388 TYR 0.023 0.002 TYR 4 87 ARG 0.012 0.001 ARGA6 111 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37300 Ramachandran restraints generated. 18650 Oldfield, 0 Emsley, 18650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37300 Ramachandran restraints generated. 18650 Oldfield, 0 Emsley, 18650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3376 residues out of total 15850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 337 poor density : 3039 time to evaluate : 13.203 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: A 187 TYR cc_start: 0.9293 (m-80) cc_final: 0.8880 (m-80) REVERT: E 118 GLU cc_start: 0.7639 (OUTLIER) cc_final: 0.7352 (pt0) REVERT: E 382 LYS cc_start: 0.7719 (tptt) cc_final: 0.7283 (mtmm) REVERT: G 87 TYR cc_start: 0.7937 (m-80) cc_final: 0.7543 (m-80) REVERT: G 285 SER cc_start: 0.9142 (OUTLIER) cc_final: 0.8942 (t) REVERT: G 372 GLU cc_start: 0.7278 (tt0) cc_final: 0.7073 (tt0) REVERT: I 244 LEU cc_start: 0.9124 (mt) cc_final: 0.8897 (mt) REVERT: I 270 THR cc_start: 0.8160 (OUTLIER) cc_final: 0.7906 (t) REVERT: K 49 LEU cc_start: 0.8066 (OUTLIER) cc_final: 0.7739 (tt) REVERT: K 360 SER cc_start: 0.7406 (m) cc_final: 0.7149 (p) REVERT: M 270 THR cc_start: 0.7942 (OUTLIER) cc_final: 0.7478 (t) REVERT: O 87 TYR cc_start: 0.8311 (m-80) cc_final: 0.8090 (m-80) REVERT: O 187 TYR cc_start: 0.8418 (m-80) cc_final: 0.7993 (m-80) REVERT: Q 270 THR cc_start: 0.7977 (OUTLIER) cc_final: 0.7618 (t) REVERT: Q 372 GLU cc_start: 0.6551 (tt0) cc_final: 0.6313 (tt0) REVERT: Q 394 MET cc_start: 0.6049 (tpt) cc_final: 0.5822 (tpt) REVERT: S 87 TYR cc_start: 0.8339 (m-80) cc_final: 0.7976 (m-80) REVERT: S 267 LEU cc_start: 0.8601 (OUTLIER) cc_final: 0.8311 (mt) REVERT: S 352 LYS cc_start: 0.8034 (mtmt) cc_final: 0.7817 (mtmm) REVERT: U 244 LEU cc_start: 0.9279 (mt) cc_final: 0.9076 (mt) REVERT: U 270 THR cc_start: 0.8207 (OUTLIER) cc_final: 0.7873 (t) REVERT: U 382 LYS cc_start: 0.7976 (tptt) cc_final: 0.7531 (mtpt) REVERT: W 87 TYR cc_start: 0.8401 (m-80) cc_final: 0.8144 (m-80) REVERT: W 360 SER cc_start: 0.7982 (m) cc_final: 0.7766 (p) REVERT: Y 221 MET cc_start: 0.8550 (mtp) cc_final: 0.7946 (tpp) REVERT: Y 270 THR cc_start: 0.8089 (OUTLIER) cc_final: 0.7735 (t) REVERT: Y 382 LYS cc_start: 0.8063 (tptt) cc_final: 0.7644 (ttpt) REVERT: 0 66 PHE cc_start: 0.8149 (m-80) cc_final: 0.7929 (m-80) REVERT: 0 132 ARG cc_start: 0.7170 (mtm180) cc_final: 0.6925 (ptm160) REVERT: 2 221 MET cc_start: 0.8520 (mtp) cc_final: 0.8064 (tpp) REVERT: 4 352 LYS cc_start: 0.8347 (mtmt) cc_final: 0.8112 (mttt) REVERT: 4 382 LYS cc_start: 0.8061 (tptt) cc_final: 0.7603 (mtpt) REVERT: 6 198 MET cc_start: 0.8272 (mmm) cc_final: 0.8014 (tpp) REVERT: 6 275 ASN cc_start: 0.7650 (m-40) cc_final: 0.7415 (m-40) REVERT: 6 359 GLU cc_start: 0.7435 (mt-10) cc_final: 0.7167 (mt-10) REVERT: 8 352 LYS cc_start: 0.8219 (mtmt) cc_final: 0.7910 (mtmt) REVERT: e 137 MET cc_start: 0.2990 (mtm) cc_final: 0.2758 (mtp) REVERT: g 263 ARG cc_start: 0.7188 (ttm110) cc_final: 0.6981 (ptm160) REVERT: g 359 GLU cc_start: 0.7758 (mt-10) cc_final: 0.7520 (mt-10) REVERT: i 198 MET cc_start: 0.8481 (mmp) cc_final: 0.8273 (mmm) REVERT: o 308 LEU cc_start: 0.8229 (mt) cc_final: 0.8000 (mt) REVERT: o 315 GLN cc_start: 0.7316 (mt0) cc_final: 0.7022 (mt0) REVERT: q 89 LEU cc_start: 0.8541 (mt) cc_final: 0.8338 (mt) REVERT: s 166 LYS cc_start: 0.7968 (tppt) cc_final: 0.7728 (mptt) REVERT: s 263 ARG cc_start: 0.7583 (ttm110) cc_final: 0.7355 (ttp80) REVERT: u 394 MET cc_start: 0.6430 (mmt) cc_final: 0.6221 (mmt) REVERT: y 84 GLN cc_start: 0.7784 (mt0) cc_final: 0.7533 (mm-40) REVERT: AA 354 LEU cc_start: 0.8043 (OUTLIER) cc_final: 0.7802 (mm) REVERT: AC 177 GLN cc_start: 0.7478 (tp-100) cc_final: 0.7221 (tp-100) REVERT: AE 308 LEU cc_start: 0.8619 (OUTLIER) cc_final: 0.8403 (mm) REVERT: AG 72 SER cc_start: 0.8362 (m) cc_final: 0.8121 (p) REVERT: AG 112 ASP cc_start: 0.6967 (m-30) cc_final: 0.6754 (m-30) REVERT: AG 132 ARG cc_start: 0.7693 (ttp-110) cc_final: 0.7036 (mtp85) REVERT: AG 309 GLU cc_start: 0.7646 (mt-10) cc_final: 0.7373 (mt-10) REVERT: AI 112 ASP cc_start: 0.6905 (m-30) cc_final: 0.6676 (m-30) REVERT: AI 132 ARG cc_start: 0.7051 (ptp-110) cc_final: 0.6724 (mtp85) REVERT: AK 112 ASP cc_start: 0.7407 (m-30) cc_final: 0.7107 (m-30) REVERT: AK 377 MET cc_start: 0.7306 (mtm) cc_final: 0.6950 (mtp) REVERT: AM 105 ARG cc_start: 0.7363 (mmm-85) cc_final: 0.7130 (mtp-110) REVERT: AO 78 CYS cc_start: 0.8393 (t) cc_final: 0.8117 (m) REVERT: AO 112 ASP cc_start: 0.6286 (m-30) cc_final: 0.5968 (m-30) REVERT: AO 377 MET cc_start: 0.6899 (ptm) cc_final: 0.6245 (ptp) REVERT: AQ 377 MET cc_start: 0.6648 (OUTLIER) cc_final: 0.6228 (ptp) REVERT: AS 377 MET cc_start: 0.6576 (OUTLIER) cc_final: 0.6168 (ptp) REVERT: AU 39 ARG cc_start: 0.7376 (tpp80) cc_final: 0.7152 (ttm-80) REVERT: AW 33 GLN cc_start: 0.6151 (mm-40) cc_final: 0.5696 (mp10) REVERT: AW 229 ASP cc_start: 0.7897 (m-30) cc_final: 0.7549 (m-30) REVERT: A0 229 ASP cc_start: 0.7821 (m-30) cc_final: 0.7544 (m-30) REVERT: A0 345 GLU cc_start: 0.7779 (tt0) cc_final: 0.7516 (tt0) REVERT: A4 312 LEU cc_start: 0.8530 (mt) cc_final: 0.8327 (mp) REVERT: A6 308 LEU cc_start: 0.8021 (OUTLIER) cc_final: 0.7811 (mt) REVERT: A8 293 TYR cc_start: 0.8203 (m-80) cc_final: 0.7966 (m-80) outliers start: 337 outliers final: 108 residues processed: 3256 average time/residue: 1.3741 time to fit residues: 7583.6097 Evaluate side-chains 1932 residues out of total 15850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 122 poor density : 1810 time to evaluate : 13.114 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 47 ASN Chi-restraints excluded: chain A residue 376 LEU Chi-restraints excluded: chain B residue 143 THR Chi-restraints excluded: chain E residue 118 GLU Chi-restraints excluded: chain E residue 143 THR Chi-restraints excluded: chain G residue 285 SER Chi-restraints excluded: chain I residue 194 VAL Chi-restraints excluded: chain I residue 270 THR Chi-restraints excluded: chain K residue 49 LEU Chi-restraints excluded: chain K residue 189 THR Chi-restraints excluded: chain K residue 262 VAL Chi-restraints excluded: chain K residue 330 THR Chi-restraints excluded: chain K residue 396 THR Chi-restraints excluded: chain M residue 262 VAL Chi-restraints excluded: chain M residue 270 THR Chi-restraints excluded: chain O residue 49 LEU Chi-restraints excluded: chain O residue 262 VAL Chi-restraints excluded: chain O residue 396 THR Chi-restraints excluded: chain Q residue 194 VAL Chi-restraints excluded: chain Q residue 262 VAL Chi-restraints excluded: chain Q residue 270 THR Chi-restraints excluded: chain Q residue 279 SER Chi-restraints excluded: chain S residue 189 THR Chi-restraints excluded: chain S residue 267 LEU Chi-restraints excluded: chain S residue 286 SER Chi-restraints excluded: chain U residue 194 VAL Chi-restraints excluded: chain U residue 262 VAL Chi-restraints excluded: chain U residue 270 THR Chi-restraints excluded: chain U residue 396 THR Chi-restraints excluded: chain W residue 189 THR Chi-restraints excluded: chain W residue 194 VAL Chi-restraints excluded: chain W residue 206 THR Chi-restraints excluded: chain W residue 262 VAL Chi-restraints excluded: chain W residue 339 GLN Chi-restraints excluded: chain W residue 396 THR Chi-restraints excluded: chain Y residue 194 VAL Chi-restraints excluded: chain Y residue 262 VAL Chi-restraints excluded: chain Y residue 270 THR Chi-restraints excluded: chain Y residue 339 GLN Chi-restraints excluded: chain 0 residue 114 VAL Chi-restraints excluded: chain 0 residue 189 THR Chi-restraints excluded: chain 0 residue 194 VAL Chi-restraints excluded: chain 0 residue 262 VAL Chi-restraints excluded: chain 2 residue 121 LEU Chi-restraints excluded: chain 2 residue 194 VAL Chi-restraints excluded: chain 2 residue 206 THR Chi-restraints excluded: chain 2 residue 339 GLN Chi-restraints excluded: chain 4 residue 58 GLN Chi-restraints excluded: chain 4 residue 194 VAL Chi-restraints excluded: chain 4 residue 206 THR Chi-restraints excluded: chain 4 residue 339 GLN Chi-restraints excluded: chain 6 residue 121 LEU Chi-restraints excluded: chain 6 residue 206 THR Chi-restraints excluded: chain 8 residue 262 VAL Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain c residue 289 LYS Chi-restraints excluded: chain e residue 47 ASN Chi-restraints excluded: chain e residue 130 ILE Chi-restraints excluded: chain e residue 262 VAL Chi-restraints excluded: chain e residue 339 GLN Chi-restraints excluded: chain e residue 382 LYS Chi-restraints excluded: chain g residue 284 LEU Chi-restraints excluded: chain g residue 287 LEU Chi-restraints excluded: chain g residue 289 LYS Chi-restraints excluded: chain g residue 406 THR Chi-restraints excluded: chain i residue 406 THR Chi-restraints excluded: chain k residue 406 THR Chi-restraints excluded: chain m residue 47 ASN Chi-restraints excluded: chain m residue 133 THR Chi-restraints excluded: chain m residue 262 VAL Chi-restraints excluded: chain m residue 406 THR Chi-restraints excluded: chain o residue 118 GLU Chi-restraints excluded: chain o residue 133 THR Chi-restraints excluded: chain q residue 133 THR Chi-restraints excluded: chain s residue 133 THR Chi-restraints excluded: chain u residue 133 THR Chi-restraints excluded: chain u residue 171 LYS Chi-restraints excluded: chain u residue 308 LEU Chi-restraints excluded: chain w residue 47 ASN Chi-restraints excluded: chain w residue 133 THR Chi-restraints excluded: chain y residue 47 ASN Chi-restraints excluded: chain y residue 133 THR Chi-restraints excluded: chain y residue 308 LEU Chi-restraints excluded: chain y residue 406 THR Chi-restraints excluded: chain AA residue 108 VAL Chi-restraints excluded: chain AA residue 133 THR Chi-restraints excluded: chain AA residue 354 LEU Chi-restraints excluded: chain AA residue 371 GLN Chi-restraints excluded: chain AC residue 133 THR Chi-restraints excluded: chain AE residue 308 LEU Chi-restraints excluded: chain AG residue 308 LEU Chi-restraints excluded: chain AG residue 329 SER Chi-restraints excluded: chain AI residue 47 ASN Chi-restraints excluded: chain AK residue 406 THR Chi-restraints excluded: chain AM residue 47 ASN Chi-restraints excluded: chain AO residue 406 THR Chi-restraints excluded: chain AQ residue 251 LEU Chi-restraints excluded: chain AQ residue 377 MET Chi-restraints excluded: chain AQ residue 406 THR Chi-restraints excluded: chain AS residue 64 VAL Chi-restraints excluded: chain AS residue 114 VAL Chi-restraints excluded: chain AS residue 377 MET Chi-restraints excluded: chain AS residue 406 THR Chi-restraints excluded: chain AU residue 64 VAL Chi-restraints excluded: chain AU residue 114 VAL Chi-restraints excluded: chain AU residue 406 THR Chi-restraints excluded: chain AW residue 64 VAL Chi-restraints excluded: chain AW residue 114 VAL Chi-restraints excluded: chain AW residue 289 LYS Chi-restraints excluded: chain AW residue 348 THR Chi-restraints excluded: chain AW residue 364 ASP Chi-restraints excluded: chain AY residue 114 VAL Chi-restraints excluded: chain AY residue 348 THR Chi-restraints excluded: chain A0 residue 64 VAL Chi-restraints excluded: chain A0 residue 114 VAL Chi-restraints excluded: chain A0 residue 348 THR Chi-restraints excluded: chain A2 residue 64 VAL Chi-restraints excluded: chain A2 residue 114 VAL Chi-restraints excluded: chain A2 residue 199 VAL Chi-restraints excluded: chain A6 residue 64 VAL Chi-restraints excluded: chain A6 residue 221 MET Chi-restraints excluded: chain A6 residue 308 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1850 random chunks: chunk 933 optimal weight: 9.9990 chunk 521 optimal weight: 3.9990 chunk 1398 optimal weight: 10.0000 chunk 1143 optimal weight: 4.9990 chunk 463 optimal weight: 9.9990 chunk 1683 optimal weight: 0.9990 chunk 1818 optimal weight: 10.0000 chunk 1498 optimal weight: 10.0000 chunk 1669 optimal weight: 0.2980 chunk 573 optimal weight: 5.9990 chunk 1350 optimal weight: 9.9990 overall best weight: 3.2588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 84 GLN A 182 GLN B 102 HIS B 182 GLN E 182 GLN E 207 ASN E 228 ASN E 310 HIS E 355 GLN G 182 GLN G 310 HIS G 371 GLN I 207 ASN I 310 HIS ** I 327 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 356 GLN I 381 GLN K 22 HIS ** K 310 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 371 GLN M 182 GLN M 207 ASN M 310 HIS O 38 GLN ** O 327 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 378 ASN S 207 ASN ** S 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 327 HIS U 381 GLN ** W 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 192 GLN Y 327 HIS Y 378 ASN ** 2 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 182 GLN 2 327 HIS 4 327 HIS 4 378 ASN 6 327 HIS 6 378 ASN 8 310 HIS ** a 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 58 GLN c 84 GLN c 207 ASN e 47 ASN g 381 GLN o 149 GLN u 54 GLN y 54 GLN ** y 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 177 GLN AI 315 GLN ** AK 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 378 ASN ** AM 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 378 ASN AQ 342 GLN ** AQ 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 182 GLN ** AS 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 378 ASN AW 80 HIS AW 220 HIS ** AW 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 196 HIS AY 207 ASN A0 220 HIS A2 234 ASN A2 381 GLN A4 234 ASN ** A4 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 381 GLN A6 192 GLN ** A6 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A8 38 GLN A8 196 HIS A8 381 GLN Total number of N/Q/H flips: 64 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8039 moved from start: 0.7914 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 159450 Z= 0.241 Angle : 0.527 10.304 216100 Z= 0.285 Chirality : 0.039 0.224 24750 Planarity : 0.004 0.040 26650 Dihedral : 9.562 81.149 23604 Min Nonbonded Distance : 2.129 Molprobity Statistics. All-atom Clashscore : 7.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.71 % Favored : 99.29 % Rotamer: Outliers : 1.87 % Allowed : 9.97 % Favored : 88.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.58 (0.06), residues: 18650 helix: 1.59 (0.05), residues: 12200 sheet: -1.92 (0.16), residues: 800 loop : 0.53 (0.09), residues: 5650 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP Q 191 HIS 0.009 0.001 HIS Q 310 PHE 0.032 0.002 PHE K 388 TYR 0.015 0.001 TYR W 83 ARG 0.010 0.001 ARG O 269 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37300 Ramachandran restraints generated. 18650 Oldfield, 0 Emsley, 18650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37300 Ramachandran restraints generated. 18650 Oldfield, 0 Emsley, 18650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2505 residues out of total 15850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 297 poor density : 2208 time to evaluate : 13.512 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: B 37 ARG cc_start: 0.5692 (tpm170) cc_final: 0.5485 (tpp-160) REVERT: B 100 GLU cc_start: 0.7409 (tt0) cc_final: 0.7089 (mt-10) REVERT: B 284 LEU cc_start: 0.8713 (OUTLIER) cc_final: 0.8512 (mp) REVERT: E 382 LYS cc_start: 0.7973 (tptt) cc_final: 0.7636 (mtmm) REVERT: G 387 SER cc_start: 0.8531 (t) cc_final: 0.8253 (m) REVERT: G 389 GLN cc_start: 0.8724 (tm-30) cc_final: 0.8496 (tm-30) REVERT: G 394 MET cc_start: 0.6949 (tpt) cc_final: 0.5967 (tpt) REVERT: I 197 MET cc_start: 0.8866 (mtm) cc_final: 0.8548 (mtp) REVERT: K 252 ASP cc_start: 0.7895 (m-30) cc_final: 0.7688 (m-30) REVERT: M 270 THR cc_start: 0.8417 (OUTLIER) cc_final: 0.8211 (t) REVERT: M 382 LYS cc_start: 0.8589 (tptt) cc_final: 0.8116 (ttpt) REVERT: O 38 GLN cc_start: 0.8065 (OUTLIER) cc_final: 0.7839 (mm-40) REVERT: O 345 GLU cc_start: 0.7907 (OUTLIER) cc_final: 0.7578 (mt-10) REVERT: Q 221 MET cc_start: 0.8220 (mtp) cc_final: 0.7690 (tpp) REVERT: Q 352 LYS cc_start: 0.8178 (mtmt) cc_final: 0.7977 (mtmm) REVERT: Q 394 MET cc_start: 0.6570 (tpt) cc_final: 0.6281 (tpt) REVERT: S 87 TYR cc_start: 0.8395 (m-80) cc_final: 0.7686 (m-80) REVERT: S 252 ASP cc_start: 0.7832 (m-30) cc_final: 0.7582 (m-30) REVERT: U 107 GLU cc_start: 0.7814 (mt-10) cc_final: 0.7568 (mt-10) REVERT: U 352 LYS cc_start: 0.8361 (mtmt) cc_final: 0.8143 (mtmm) REVERT: U 394 MET cc_start: 0.6742 (tpt) cc_final: 0.6449 (tpt) REVERT: W 87 TYR cc_start: 0.8515 (m-80) cc_final: 0.7940 (m-80) REVERT: W 198 MET cc_start: 0.8151 (tpt) cc_final: 0.7949 (mmm) REVERT: Y 270 THR cc_start: 0.8313 (OUTLIER) cc_final: 0.8070 (t) REVERT: Y 352 LYS cc_start: 0.8113 (mtmt) cc_final: 0.7880 (mttt) REVERT: Y 382 LYS cc_start: 0.8416 (tptt) cc_final: 0.7961 (ttpt) REVERT: Y 394 MET cc_start: 0.6492 (tpt) cc_final: 0.6153 (tpt) REVERT: 0 110 LYS cc_start: 0.8168 (mtmt) cc_final: 0.7841 (mptt) REVERT: 0 377 MET cc_start: 0.7759 (mtt) cc_final: 0.7528 (mtt) REVERT: 2 221 MET cc_start: 0.8445 (mtp) cc_final: 0.7956 (tpp) REVERT: 2 263 ARG cc_start: 0.7165 (ttp80) cc_final: 0.6905 (ttp80) REVERT: 2 352 LYS cc_start: 0.8231 (mtmt) cc_final: 0.8002 (mtmm) REVERT: 4 132 ARG cc_start: 0.7247 (ptt90) cc_final: 0.7031 (ptp-170) REVERT: 4 197 MET cc_start: 0.8826 (mtm) cc_final: 0.8540 (mtm) REVERT: 4 359 GLU cc_start: 0.7879 (mt-10) cc_final: 0.7646 (mt-10) REVERT: 6 92 GLU cc_start: 0.7985 (mt-10) cc_final: 0.7683 (mt-10) REVERT: 6 221 MET cc_start: 0.8416 (mtp) cc_final: 0.7935 (tpp) REVERT: 6 275 ASN cc_start: 0.7772 (m-40) cc_final: 0.7564 (m-40) REVERT: 8 221 MET cc_start: 0.8663 (ttp) cc_final: 0.8361 (ttm) REVERT: c 72 SER cc_start: 0.8535 (m) cc_final: 0.8313 (p) REVERT: c 394 MET cc_start: 0.6647 (mmt) cc_final: 0.6296 (mmt) REVERT: e 137 MET cc_start: 0.3183 (mtm) cc_final: 0.2826 (mtp) REVERT: g 359 GLU cc_start: 0.7791 (mt-10) cc_final: 0.7580 (mt-10) REVERT: i 121 LEU cc_start: 0.7916 (OUTLIER) cc_final: 0.7637 (mp) REVERT: k 389 GLN cc_start: 0.8518 (tm-30) cc_final: 0.8268 (tm-30) REVERT: m 293 TYR cc_start: 0.8678 (m-80) cc_final: 0.8375 (m-80) REVERT: o 308 LEU cc_start: 0.8337 (mt) cc_final: 0.8115 (mt) REVERT: s 166 LYS cc_start: 0.8160 (tppt) cc_final: 0.7939 (mptt) REVERT: y 84 GLN cc_start: 0.7769 (mt0) cc_final: 0.7400 (mt0) REVERT: AA 354 LEU cc_start: 0.8388 (OUTLIER) cc_final: 0.8098 (mm) REVERT: AA 378 ASN cc_start: 0.7965 (t0) cc_final: 0.7673 (m-40) REVERT: AE 263 ARG cc_start: 0.6749 (mtp85) cc_final: 0.5894 (tpp-160) REVERT: AE 354 LEU cc_start: 0.8362 (OUTLIER) cc_final: 0.8000 (mm) REVERT: AG 132 ARG cc_start: 0.7676 (ttp-110) cc_final: 0.6983 (ptp-110) REVERT: AG 309 GLU cc_start: 0.7627 (mt-10) cc_final: 0.7375 (mt-10) REVERT: AG 359 GLU cc_start: 0.7605 (mt-10) cc_final: 0.7376 (pt0) REVERT: AG 389 GLN cc_start: 0.8476 (tm-30) cc_final: 0.8228 (tm-30) REVERT: AI 132 ARG cc_start: 0.7207 (ptp-110) cc_final: 0.6847 (mtp85) REVERT: AI 339 GLN cc_start: 0.8773 (OUTLIER) cc_final: 0.8546 (pm20) REVERT: AK 112 ASP cc_start: 0.7399 (m-30) cc_final: 0.7073 (m-30) REVERT: AK 377 MET cc_start: 0.7567 (mtm) cc_final: 0.7367 (mtt) REVERT: AM 309 GLU cc_start: 0.7662 (mt-10) cc_final: 0.7399 (mt-10) REVERT: AO 78 CYS cc_start: 0.8581 (t) cc_final: 0.8269 (m) REVERT: AO 219 MET cc_start: 0.8560 (ttt) cc_final: 0.8302 (ttt) REVERT: AO 377 MET cc_start: 0.7207 (ptm) cc_final: 0.6623 (ptp) REVERT: AO 388 PHE cc_start: 0.7394 (t80) cc_final: 0.7057 (m-10) REVERT: AS 58 GLN cc_start: 0.7933 (OUTLIER) cc_final: 0.7723 (mt0) REVERT: AS 377 MET cc_start: 0.6927 (OUTLIER) cc_final: 0.6464 (ptp) REVERT: AU 221 MET cc_start: 0.8480 (ttt) cc_final: 0.8225 (ttm) REVERT: AU 315 GLN cc_start: 0.8203 (OUTLIER) cc_final: 0.7934 (mt0) REVERT: AU 364 ASP cc_start: 0.7811 (m-30) cc_final: 0.7564 (m-30) REVERT: AW 263 ARG cc_start: 0.6205 (ttm110) cc_final: 0.5951 (ptp90) REVERT: AW 269 ARG cc_start: 0.7307 (OUTLIER) cc_final: 0.6637 (mtt-85) REVERT: AY 221 MET cc_start: 0.8427 (ttp) cc_final: 0.8153 (ttm) REVERT: AY 359 GLU cc_start: 0.6887 (mt-10) cc_final: 0.6662 (mt-10) REVERT: A0 30 SER cc_start: 0.7605 (t) cc_final: 0.7403 (t) REVERT: A2 308 LEU cc_start: 0.8336 (OUTLIER) cc_final: 0.8012 (mm) REVERT: A2 354 LEU cc_start: 0.8365 (OUTLIER) cc_final: 0.8150 (mm) REVERT: A4 177 GLN cc_start: 0.7806 (tm-30) cc_final: 0.7361 (mt0) REVERT: A4 198 MET cc_start: 0.7557 (mmt) cc_final: 0.7125 (mmt) REVERT: A6 377 MET cc_start: 0.6094 (ppp) cc_final: 0.5598 (ptp) outliers start: 297 outliers final: 151 residues processed: 2430 average time/residue: 1.4364 time to fit residues: 6001.5434 Evaluate side-chains 1886 residues out of total 15850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 166 poor density : 1720 time to evaluate : 13.613 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 47 ASN Chi-restraints excluded: chain A residue 71 ASP Chi-restraints excluded: chain A residue 76 MET Chi-restraints excluded: chain A residue 133 THR Chi-restraints excluded: chain B residue 189 THR Chi-restraints excluded: chain B residue 284 LEU Chi-restraints excluded: chain B residue 372 GLU Chi-restraints excluded: chain E residue 117 LEU Chi-restraints excluded: chain E residue 194 VAL Chi-restraints excluded: chain G residue 89 LEU Chi-restraints excluded: chain G residue 142 THR Chi-restraints excluded: chain G residue 194 VAL Chi-restraints excluded: chain G residue 209 LEU Chi-restraints excluded: chain I residue 61 GLU Chi-restraints excluded: chain I residue 189 THR Chi-restraints excluded: chain I residue 194 VAL Chi-restraints excluded: chain I residue 262 VAL Chi-restraints excluded: chain K residue 142 THR Chi-restraints excluded: chain K residue 194 VAL Chi-restraints excluded: chain K residue 262 VAL Chi-restraints excluded: chain K residue 396 THR Chi-restraints excluded: chain M residue 89 LEU Chi-restraints excluded: chain M residue 189 THR Chi-restraints excluded: chain M residue 262 VAL Chi-restraints excluded: chain M residue 270 THR Chi-restraints excluded: chain O residue 38 GLN Chi-restraints excluded: chain O residue 142 THR Chi-restraints excluded: chain O residue 189 THR Chi-restraints excluded: chain O residue 262 VAL Chi-restraints excluded: chain O residue 345 GLU Chi-restraints excluded: chain Q residue 189 THR Chi-restraints excluded: chain Q residue 194 VAL Chi-restraints excluded: chain Q residue 299 LEU Chi-restraints excluded: chain S residue 142 THR Chi-restraints excluded: chain S residue 284 LEU Chi-restraints excluded: chain S residue 286 SER Chi-restraints excluded: chain U residue 137 MET Chi-restraints excluded: chain U residue 142 THR Chi-restraints excluded: chain U residue 189 THR Chi-restraints excluded: chain U residue 287 LEU Chi-restraints excluded: chain U residue 396 THR Chi-restraints excluded: chain W residue 30 SER Chi-restraints excluded: chain W residue 142 THR Chi-restraints excluded: chain W residue 143 THR Chi-restraints excluded: chain W residue 262 VAL Chi-restraints excluded: chain W residue 286 SER Chi-restraints excluded: chain W residue 329 SER Chi-restraints excluded: chain Y residue 270 THR Chi-restraints excluded: chain 0 residue 99 LEU Chi-restraints excluded: chain 0 residue 219 MET Chi-restraints excluded: chain 0 residue 262 VAL Chi-restraints excluded: chain 2 residue 89 LEU Chi-restraints excluded: chain 2 residue 121 LEU Chi-restraints excluded: chain 2 residue 142 THR Chi-restraints excluded: chain 2 residue 144 GLU Chi-restraints excluded: chain 2 residue 206 THR Chi-restraints excluded: chain 2 residue 339 GLN Chi-restraints excluded: chain 2 residue 372 GLU Chi-restraints excluded: chain 4 residue 121 LEU Chi-restraints excluded: chain 4 residue 203 LEU Chi-restraints excluded: chain 4 residue 206 THR Chi-restraints excluded: chain 4 residue 287 LEU Chi-restraints excluded: chain 4 residue 329 SER Chi-restraints excluded: chain 4 residue 339 GLN Chi-restraints excluded: chain 6 residue 130 ILE Chi-restraints excluded: chain 6 residue 137 MET Chi-restraints excluded: chain 6 residue 142 THR Chi-restraints excluded: chain 6 residue 194 VAL Chi-restraints excluded: chain 6 residue 262 VAL Chi-restraints excluded: chain 6 residue 399 LYS Chi-restraints excluded: chain 8 residue 329 SER Chi-restraints excluded: chain 8 residue 372 GLU Chi-restraints excluded: chain a residue 406 THR Chi-restraints excluded: chain c residue 47 ASN Chi-restraints excluded: chain c residue 194 VAL Chi-restraints excluded: chain c residue 289 LYS Chi-restraints excluded: chain c residue 329 SER Chi-restraints excluded: chain e residue 47 ASN Chi-restraints excluded: chain e residue 108 VAL Chi-restraints excluded: chain e residue 130 ILE Chi-restraints excluded: chain e residue 194 VAL Chi-restraints excluded: chain e residue 262 VAL Chi-restraints excluded: chain e residue 339 GLN Chi-restraints excluded: chain e residue 382 LYS Chi-restraints excluded: chain g residue 133 THR Chi-restraints excluded: chain g residue 194 VAL Chi-restraints excluded: chain g residue 284 LEU Chi-restraints excluded: chain g residue 406 THR Chi-restraints excluded: chain i residue 40 VAL Chi-restraints excluded: chain i residue 121 LEU Chi-restraints excluded: chain i residue 133 THR Chi-restraints excluded: chain i residue 134 LEU Chi-restraints excluded: chain i residue 406 THR Chi-restraints excluded: chain k residue 229 ASP Chi-restraints excluded: chain k residue 354 LEU Chi-restraints excluded: chain k residue 406 THR Chi-restraints excluded: chain m residue 262 VAL Chi-restraints excluded: chain m residue 406 THR Chi-restraints excluded: chain o residue 47 ASN Chi-restraints excluded: chain o residue 354 LEU Chi-restraints excluded: chain q residue 229 ASP Chi-restraints excluded: chain q residue 284 LEU Chi-restraints excluded: chain q residue 308 LEU Chi-restraints excluded: chain q residue 329 SER Chi-restraints excluded: chain s residue 374 LYS Chi-restraints excluded: chain u residue 329 SER Chi-restraints excluded: chain w residue 76 MET Chi-restraints excluded: chain w residue 165 GLU Chi-restraints excluded: chain y residue 284 LEU Chi-restraints excluded: chain y residue 308 LEU Chi-restraints excluded: chain y residue 406 THR Chi-restraints excluded: chain AA residue 47 ASN Chi-restraints excluded: chain AA residue 76 MET Chi-restraints excluded: chain AA residue 354 LEU Chi-restraints excluded: chain AC residue 133 THR Chi-restraints excluded: chain AC residue 308 LEU Chi-restraints excluded: chain AC residue 376 LEU Chi-restraints excluded: chain AE residue 177 GLN Chi-restraints excluded: chain AE residue 354 LEU Chi-restraints excluded: chain AE residue 406 THR Chi-restraints excluded: chain AG residue 308 LEU Chi-restraints excluded: chain AG residue 329 SER Chi-restraints excluded: chain AI residue 137 MET Chi-restraints excluded: chain AI residue 339 GLN Chi-restraints excluded: chain AI residue 406 THR Chi-restraints excluded: chain AK residue 76 MET Chi-restraints excluded: chain AK residue 406 THR Chi-restraints excluded: chain AM residue 110 LYS Chi-restraints excluded: chain AM residue 114 VAL Chi-restraints excluded: chain AM residue 137 MET Chi-restraints excluded: chain AM residue 406 THR Chi-restraints excluded: chain AO residue 114 VAL Chi-restraints excluded: chain AO residue 397 LEU Chi-restraints excluded: chain AO residue 406 THR Chi-restraints excluded: chain AQ residue 114 VAL Chi-restraints excluded: chain AQ residue 406 THR Chi-restraints excluded: chain AS residue 58 GLN Chi-restraints excluded: chain AS residue 114 VAL Chi-restraints excluded: chain AS residue 137 MET Chi-restraints excluded: chain AS residue 377 MET Chi-restraints excluded: chain AS residue 406 THR Chi-restraints excluded: chain AU residue 114 VAL Chi-restraints excluded: chain AU residue 169 LEU Chi-restraints excluded: chain AU residue 315 GLN Chi-restraints excluded: chain AU residue 406 THR Chi-restraints excluded: chain AW residue 114 VAL Chi-restraints excluded: chain AW residue 269 ARG Chi-restraints excluded: chain AW residue 348 THR Chi-restraints excluded: chain AY residue 114 VAL Chi-restraints excluded: chain AY residue 169 LEU Chi-restraints excluded: chain AY residue 299 LEU Chi-restraints excluded: chain A0 residue 114 VAL Chi-restraints excluded: chain A0 residue 251 LEU Chi-restraints excluded: chain A2 residue 114 VAL Chi-restraints excluded: chain A2 residue 308 LEU Chi-restraints excluded: chain A2 residue 354 LEU Chi-restraints excluded: chain A4 residue 114 VAL Chi-restraints excluded: chain A4 residue 251 LEU Chi-restraints excluded: chain A6 residue 114 VAL Chi-restraints excluded: chain A6 residue 137 MET Chi-restraints excluded: chain A8 residue 40 VAL Chi-restraints excluded: chain A8 residue 114 VAL Chi-restraints excluded: chain A8 residue 137 MET Chi-restraints excluded: chain A8 residue 308 LEU Chi-restraints excluded: chain BA residue 114 VAL Chi-restraints excluded: chain BA residue 137 MET Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1850 random chunks: chunk 1662 optimal weight: 8.9990 chunk 1265 optimal weight: 6.9990 chunk 873 optimal weight: 10.0000 chunk 186 optimal weight: 6.9990 chunk 803 optimal weight: 2.9990 chunk 1130 optimal weight: 2.9990 chunk 1689 optimal weight: 10.0000 chunk 1788 optimal weight: 4.9990 chunk 882 optimal weight: 0.0970 chunk 1600 optimal weight: 9.9990 chunk 481 optimal weight: 6.9990 overall best weight: 3.6186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 38 GLN E 182 GLN E 207 ASN ** E 238 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 355 GLN G 196 HIS ** G 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 327 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 265 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 327 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 102 HIS K 265 HIS K 310 HIS M 38 GLN M 207 ASN O 38 GLN O 196 HIS O 207 ASN Q 54 GLN S 182 GLN S 207 ASN ** S 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 371 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 371 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 58 GLN 0 80 HIS 4 38 GLN a 58 GLN c 207 ASN ** m 381 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 54 GLN w 54 GLN AA 54 GLN AC 54 GLN AE 54 GLN ** AE 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 54 GLN AI 47 ASN AI 54 GLN AI 381 GLN ** AK 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AQ 220 HIS ** AQ 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 149 GLN ** AW 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 54 GLN ** AY 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 378 ASN A0 54 GLN A4 54 GLN ** A6 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 54 GLN ** A6 327 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BA 54 GLN ** BA 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8103 moved from start: 0.8656 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 159450 Z= 0.246 Angle : 0.515 8.835 216100 Z= 0.276 Chirality : 0.039 0.192 24750 Planarity : 0.004 0.053 26650 Dihedral : 9.773 86.519 23600 Min Nonbonded Distance : 2.109 Molprobity Statistics. All-atom Clashscore : 7.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.74 % Favored : 99.26 % Rotamer: Outliers : 1.94 % Allowed : 11.34 % Favored : 86.72 % 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: 1.54 (0.06), residues: 18650 helix: 1.71 (0.05), residues: 12200 sheet: -2.13 (0.16), residues: 800 loop : 0.14 (0.09), residues: 5650 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP q 191 HIS 0.008 0.001 HISAK 310 PHE 0.037 0.002 PHE Y 388 TYR 0.014 0.001 TYR w 87 ARG 0.006 0.000 ARG K 269 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37300 Ramachandran restraints generated. 18650 Oldfield, 0 Emsley, 18650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37300 Ramachandran restraints generated. 18650 Oldfield, 0 Emsley, 18650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2302 residues out of total 15850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 308 poor density : 1994 time to evaluate : 13.367 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: B 75 LEU cc_start: 0.8425 (tt) cc_final: 0.8165 (tp) REVERT: B 131 LYS cc_start: 0.6720 (OUTLIER) cc_final: 0.6246 (mmtp) REVERT: B 309 GLU cc_start: 0.7819 (mt-10) cc_final: 0.7588 (mt-10) REVERT: E 264 LEU cc_start: 0.8968 (OUTLIER) cc_final: 0.8420 (tt) REVERT: E 382 LYS cc_start: 0.8246 (tptt) cc_final: 0.7760 (mtmm) REVERT: E 394 MET cc_start: 0.6771 (tpt) cc_final: 0.6040 (tpt) REVERT: I 144 GLU cc_start: 0.6735 (mt-10) cc_final: 0.6378 (mm-30) REVERT: I 197 MET cc_start: 0.8953 (mtm) cc_final: 0.8526 (mtm) REVERT: K 75 LEU cc_start: 0.8530 (tt) cc_final: 0.8302 (tp) REVERT: K 198 MET cc_start: 0.7915 (mmm) cc_final: 0.7610 (mmm) REVERT: M 84 GLN cc_start: 0.7933 (mt0) cc_final: 0.7696 (mt0) REVERT: M 263 ARG cc_start: 0.7406 (ttp80) cc_final: 0.7190 (ttp80) REVERT: M 339 GLN cc_start: 0.8792 (OUTLIER) cc_final: 0.8503 (mp10) REVERT: M 382 LYS cc_start: 0.8488 (tptt) cc_final: 0.8187 (ttmt) REVERT: O 87 TYR cc_start: 0.8475 (m-80) cc_final: 0.7884 (m-80) REVERT: O 345 GLU cc_start: 0.8074 (OUTLIER) cc_final: 0.7603 (mt-10) REVERT: Q 275 ASN cc_start: 0.7688 (m-40) cc_final: 0.7482 (m-40) REVERT: Q 369 ASP cc_start: 0.6313 (m-30) cc_final: 0.6071 (t70) REVERT: Q 394 MET cc_start: 0.6618 (tpt) cc_final: 0.6120 (tpt) REVERT: S 87 TYR cc_start: 0.8448 (m-80) cc_final: 0.7769 (m-80) REVERT: S 371 GLN cc_start: 0.6406 (mp10) cc_final: 0.6150 (mp10) REVERT: U 144 GLU cc_start: 0.7319 (mp0) cc_final: 0.6215 (mm-30) REVERT: U 345 GLU cc_start: 0.8183 (OUTLIER) cc_final: 0.7982 (mp0) REVERT: U 352 LYS cc_start: 0.8362 (mtmt) cc_final: 0.8098 (mtmm) REVERT: U 394 MET cc_start: 0.6754 (tpt) cc_final: 0.6361 (tpt) REVERT: W 87 TYR cc_start: 0.8506 (m-80) cc_final: 0.8025 (m-80) REVERT: Y 352 LYS cc_start: 0.8069 (mtmt) cc_final: 0.7824 (mttt) REVERT: Y 382 LYS cc_start: 0.8427 (tptt) cc_final: 0.8177 (ttpt) REVERT: Y 394 MET cc_start: 0.6561 (tpt) cc_final: 0.6139 (tpt) REVERT: 0 256 GLN cc_start: 0.8263 (OUTLIER) cc_final: 0.7822 (mt0) REVERT: 0 377 MET cc_start: 0.7931 (mtt) cc_final: 0.7712 (mtt) REVERT: 2 144 GLU cc_start: 0.6680 (OUTLIER) cc_final: 0.5777 (mm-30) REVERT: 2 352 LYS cc_start: 0.8272 (mtmt) cc_final: 0.8072 (mtmm) REVERT: 4 132 ARG cc_start: 0.7204 (ptt90) cc_final: 0.6878 (ptp-170) REVERT: 4 197 MET cc_start: 0.8860 (OUTLIER) cc_final: 0.8576 (mtm) REVERT: 4 359 GLU cc_start: 0.7884 (mt-10) cc_final: 0.7668 (mt-10) REVERT: 4 369 ASP cc_start: 0.6934 (m-30) cc_final: 0.6522 (t0) REVERT: 6 394 MET cc_start: 0.6352 (tpt) cc_final: 0.6014 (tpt) REVERT: 8 97 LYS cc_start: 0.8657 (OUTLIER) cc_final: 0.8435 (ttmm) REVERT: 8 221 MET cc_start: 0.8744 (ttp) cc_final: 0.8470 (ttm) REVERT: a 352 LYS cc_start: 0.8260 (mtmt) cc_final: 0.8006 (mtmm) REVERT: e 137 MET cc_start: 0.3232 (mtm) cc_final: 0.2830 (mtp) REVERT: e 206 THR cc_start: 0.8812 (p) cc_final: 0.8596 (m) REVERT: i 121 LEU cc_start: 0.7943 (OUTLIER) cc_final: 0.7660 (mp) REVERT: k 389 GLN cc_start: 0.8510 (tm-30) cc_final: 0.8241 (tm-30) REVERT: m 293 TYR cc_start: 0.8687 (m-80) cc_final: 0.8379 (m-80) REVERT: o 308 LEU cc_start: 0.8346 (mt) cc_final: 0.8110 (mt) REVERT: s 166 LYS cc_start: 0.8086 (tppt) cc_final: 0.7867 (mptt) REVERT: u 39 ARG cc_start: 0.7368 (ttt90) cc_final: 0.7136 (ttt90) REVERT: u 204 MET cc_start: 0.8342 (mmm) cc_final: 0.8060 (mmm) REVERT: u 394 MET cc_start: 0.6306 (mmt) cc_final: 0.6070 (mmt) REVERT: y 84 GLN cc_start: 0.7675 (mt0) cc_final: 0.7273 (mt0) REVERT: AA 354 LEU cc_start: 0.8409 (OUTLIER) cc_final: 0.8064 (mm) REVERT: AA 378 ASN cc_start: 0.7989 (t0) cc_final: 0.7591 (m-40) REVERT: AC 378 ASN cc_start: 0.7941 (t0) cc_final: 0.7663 (t0) REVERT: AE 308 LEU cc_start: 0.8624 (OUTLIER) cc_final: 0.8402 (mm) REVERT: AE 354 LEU cc_start: 0.8366 (OUTLIER) cc_final: 0.8137 (mm) REVERT: AG 132 ARG cc_start: 0.7694 (ttp-110) cc_final: 0.6962 (ptp-110) REVERT: AG 309 GLU cc_start: 0.7752 (mt-10) cc_final: 0.7444 (mt-10) REVERT: AI 132 ARG cc_start: 0.7205 (ptp-110) cc_final: 0.6838 (mtp85) REVERT: AK 39 ARG cc_start: 0.7303 (ttt90) cc_final: 0.7091 (ttt180) REVERT: AK 78 CYS cc_start: 0.8499 (t) cc_final: 0.7856 (m) REVERT: AK 112 ASP cc_start: 0.7093 (m-30) cc_final: 0.6864 (m-30) REVERT: AK 118 GLU cc_start: 0.7487 (OUTLIER) cc_final: 0.7270 (pt0) REVERT: AM 111 ARG cc_start: 0.7037 (OUTLIER) cc_final: 0.6750 (mpt180) REVERT: AO 78 CYS cc_start: 0.8578 (t) cc_final: 0.8207 (m) REVERT: AS 377 MET cc_start: 0.7114 (OUTLIER) cc_final: 0.6793 (mtm) REVERT: AU 33 GLN cc_start: 0.6507 (mm-40) cc_final: 0.6193 (mp10) REVERT: AU 221 MET cc_start: 0.8516 (ttt) cc_final: 0.8118 (ttm) REVERT: AU 315 GLN cc_start: 0.8188 (OUTLIER) cc_final: 0.7910 (mt0) REVERT: AW 76 MET cc_start: 0.7792 (OUTLIER) cc_final: 0.7297 (mtp) REVERT: AW 388 PHE cc_start: 0.7289 (m-10) cc_final: 0.7077 (m-10) REVERT: AY 354 LEU cc_start: 0.8446 (OUTLIER) cc_final: 0.7949 (mm) REVERT: A2 308 LEU cc_start: 0.8307 (OUTLIER) cc_final: 0.8004 (mm) REVERT: A2 354 LEU cc_start: 0.8304 (OUTLIER) cc_final: 0.8039 (mm) REVERT: A4 177 GLN cc_start: 0.7645 (tm-30) cc_final: 0.7429 (mt0) REVERT: A6 204 MET cc_start: 0.7687 (mmm) cc_final: 0.7288 (mmm) REVERT: A6 354 LEU cc_start: 0.8249 (OUTLIER) cc_final: 0.7897 (mm) REVERT: A6 377 MET cc_start: 0.6905 (ppp) cc_final: 0.6690 (ptp) REVERT: BA 257 LYS cc_start: 0.5154 (tttt) cc_final: 0.4811 (mttt) outliers start: 308 outliers final: 178 residues processed: 2221 average time/residue: 1.3286 time to fit residues: 5084.7035 Evaluate side-chains 1881 residues out of total 15850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 200 poor density : 1681 time to evaluate : 13.241 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 ASP Chi-restraints excluded: chain A residue 270 THR Chi-restraints excluded: chain A residue 329 SER Chi-restraints excluded: chain B residue 47 ASN Chi-restraints excluded: chain B residue 131 LYS Chi-restraints excluded: chain B residue 137 MET Chi-restraints excluded: chain B residue 143 THR Chi-restraints excluded: chain B residue 194 VAL Chi-restraints excluded: chain B residue 372 GLU Chi-restraints excluded: chain E residue 31 VAL Chi-restraints excluded: chain E residue 47 ASN Chi-restraints excluded: chain E residue 194 VAL Chi-restraints excluded: chain E residue 264 LEU Chi-restraints excluded: chain E residue 300 LEU Chi-restraints excluded: chain E residue 352 LYS Chi-restraints excluded: chain I residue 108 VAL Chi-restraints excluded: chain I residue 189 THR Chi-restraints excluded: chain I residue 194 VAL Chi-restraints excluded: chain I residue 262 VAL Chi-restraints excluded: chain I residue 264 LEU Chi-restraints excluded: chain K residue 142 THR Chi-restraints excluded: chain K residue 194 VAL Chi-restraints excluded: chain K residue 262 VAL Chi-restraints excluded: chain K residue 396 THR Chi-restraints excluded: chain M residue 120 LEU Chi-restraints excluded: chain M residue 144 GLU Chi-restraints excluded: chain M residue 155 SER Chi-restraints excluded: chain M residue 189 THR Chi-restraints excluded: chain M residue 262 VAL Chi-restraints excluded: chain M residue 339 GLN Chi-restraints excluded: chain O residue 29 LEU Chi-restraints excluded: chain O residue 142 THR Chi-restraints excluded: chain O residue 262 VAL Chi-restraints excluded: chain O residue 345 GLU Chi-restraints excluded: chain Q residue 189 THR Chi-restraints excluded: chain S residue 121 LEU Chi-restraints excluded: chain S residue 142 THR Chi-restraints excluded: chain S residue 143 THR Chi-restraints excluded: chain S residue 284 LEU Chi-restraints excluded: chain S residue 286 SER Chi-restraints excluded: chain S residue 329 SER Chi-restraints excluded: chain U residue 142 THR Chi-restraints excluded: chain U residue 189 THR Chi-restraints excluded: chain U residue 194 VAL Chi-restraints excluded: chain U residue 287 LEU Chi-restraints excluded: chain U residue 345 GLU Chi-restraints excluded: chain U residue 396 THR Chi-restraints excluded: chain W residue 30 SER Chi-restraints excluded: chain W residue 142 THR Chi-restraints excluded: chain W residue 262 VAL Chi-restraints excluded: chain W residue 286 SER Chi-restraints excluded: chain W residue 329 SER Chi-restraints excluded: chain Y residue 137 MET Chi-restraints excluded: chain Y residue 194 VAL Chi-restraints excluded: chain Y residue 339 GLN Chi-restraints excluded: chain Y residue 396 THR Chi-restraints excluded: chain 0 residue 99 LEU Chi-restraints excluded: chain 0 residue 256 GLN Chi-restraints excluded: chain 0 residue 262 VAL Chi-restraints excluded: chain 0 residue 376 LEU Chi-restraints excluded: chain 2 residue 89 LEU Chi-restraints excluded: chain 2 residue 121 LEU Chi-restraints excluded: chain 2 residue 142 THR Chi-restraints excluded: chain 2 residue 144 GLU Chi-restraints excluded: chain 2 residue 194 VAL Chi-restraints excluded: chain 2 residue 206 THR Chi-restraints excluded: chain 2 residue 339 GLN Chi-restraints excluded: chain 2 residue 406 THR Chi-restraints excluded: chain 4 residue 47 ASN Chi-restraints excluded: chain 4 residue 58 GLN Chi-restraints excluded: chain 4 residue 121 LEU Chi-restraints excluded: chain 4 residue 197 MET Chi-restraints excluded: chain 4 residue 203 LEU Chi-restraints excluded: chain 4 residue 329 SER Chi-restraints excluded: chain 4 residue 339 GLN Chi-restraints excluded: chain 6 residue 121 LEU Chi-restraints excluded: chain 6 residue 130 ILE Chi-restraints excluded: chain 6 residue 142 THR Chi-restraints excluded: chain 6 residue 262 VAL Chi-restraints excluded: chain 6 residue 399 LYS Chi-restraints excluded: chain 6 residue 406 THR Chi-restraints excluded: chain 8 residue 47 ASN Chi-restraints excluded: chain 8 residue 97 LYS Chi-restraints excluded: chain 8 residue 329 SER Chi-restraints excluded: chain 8 residue 372 GLU Chi-restraints excluded: chain a residue 47 ASN Chi-restraints excluded: chain a residue 108 VAL Chi-restraints excluded: chain a residue 406 THR Chi-restraints excluded: chain c residue 47 ASN Chi-restraints excluded: chain c residue 194 VAL Chi-restraints excluded: chain c residue 287 LEU Chi-restraints excluded: chain c residue 289 LYS Chi-restraints excluded: chain c residue 329 SER Chi-restraints excluded: chain e residue 89 LEU Chi-restraints excluded: chain e residue 108 VAL Chi-restraints excluded: chain e residue 130 ILE Chi-restraints excluded: chain e residue 133 THR Chi-restraints excluded: chain e residue 262 VAL Chi-restraints excluded: chain e residue 339 GLN Chi-restraints excluded: chain e residue 382 LYS Chi-restraints excluded: chain g residue 194 VAL Chi-restraints excluded: chain g residue 284 LEU Chi-restraints excluded: chain g residue 287 LEU Chi-restraints excluded: chain g residue 329 SER Chi-restraints excluded: chain g residue 406 THR Chi-restraints excluded: chain i residue 40 VAL Chi-restraints excluded: chain i residue 121 LEU Chi-restraints excluded: chain i residue 134 LEU Chi-restraints excluded: chain i residue 406 THR Chi-restraints excluded: chain k residue 133 THR Chi-restraints excluded: chain k residue 329 SER Chi-restraints excluded: chain k residue 354 LEU Chi-restraints excluded: chain k residue 406 THR Chi-restraints excluded: chain m residue 262 VAL Chi-restraints excluded: chain m residue 406 THR Chi-restraints excluded: chain o residue 47 ASN Chi-restraints excluded: chain o residue 133 THR Chi-restraints excluded: chain q residue 133 THR Chi-restraints excluded: chain q residue 284 LEU Chi-restraints excluded: chain q residue 308 LEU Chi-restraints excluded: chain q residue 329 SER Chi-restraints excluded: chain u residue 144 GLU Chi-restraints excluded: chain u residue 308 LEU Chi-restraints excluded: chain u residue 329 SER Chi-restraints excluded: chain w residue 76 MET Chi-restraints excluded: chain w residue 89 LEU Chi-restraints excluded: chain w residue 133 THR Chi-restraints excluded: chain w residue 165 GLU Chi-restraints excluded: chain y residue 133 THR Chi-restraints excluded: chain y residue 284 LEU Chi-restraints excluded: chain y residue 308 LEU Chi-restraints excluded: chain y residue 329 SER Chi-restraints excluded: chain y residue 406 THR Chi-restraints excluded: chain AA residue 47 ASN Chi-restraints excluded: chain AA residue 76 MET Chi-restraints excluded: chain AA residue 354 LEU Chi-restraints excluded: chain AA residue 372 GLU Chi-restraints excluded: chain AC residue 133 THR Chi-restraints excluded: chain AC residue 308 LEU Chi-restraints excluded: chain AC residue 329 SER Chi-restraints excluded: chain AC residue 376 LEU Chi-restraints excluded: chain AE residue 177 GLN Chi-restraints excluded: chain AE residue 308 LEU Chi-restraints excluded: chain AE residue 354 LEU Chi-restraints excluded: chain AE residue 406 THR Chi-restraints excluded: chain AG residue 308 LEU Chi-restraints excluded: chain AG residue 329 SER Chi-restraints excluded: chain AI residue 47 ASN Chi-restraints excluded: chain AI residue 137 MET Chi-restraints excluded: chain AI residue 406 THR Chi-restraints excluded: chain AK residue 76 MET Chi-restraints excluded: chain AK residue 118 GLU Chi-restraints excluded: chain AK residue 308 LEU Chi-restraints excluded: chain AK residue 406 THR Chi-restraints excluded: chain AM residue 111 ARG Chi-restraints excluded: chain AM residue 114 VAL Chi-restraints excluded: chain AM residue 406 THR Chi-restraints excluded: chain AO residue 114 VAL Chi-restraints excluded: chain AO residue 308 LEU Chi-restraints excluded: chain AO residue 406 THR Chi-restraints excluded: chain AQ residue 64 VAL Chi-restraints excluded: chain AQ residue 114 VAL Chi-restraints excluded: chain AQ residue 406 THR Chi-restraints excluded: chain AS residue 64 VAL Chi-restraints excluded: chain AS residue 114 VAL Chi-restraints excluded: chain AS residue 207 ASN Chi-restraints excluded: chain AS residue 377 MET Chi-restraints excluded: chain AS residue 406 THR Chi-restraints excluded: chain AU residue 64 VAL Chi-restraints excluded: chain AU residue 114 VAL Chi-restraints excluded: chain AU residue 169 LEU Chi-restraints excluded: chain AU residue 315 GLN Chi-restraints excluded: chain AU residue 406 THR Chi-restraints excluded: chain AW residue 39 ARG Chi-restraints excluded: chain AW residue 76 MET Chi-restraints excluded: chain AW residue 114 VAL Chi-restraints excluded: chain AY residue 64 VAL Chi-restraints excluded: chain AY residue 114 VAL Chi-restraints excluded: chain AY residue 354 LEU Chi-restraints excluded: chain A0 residue 64 VAL Chi-restraints excluded: chain A0 residue 114 VAL Chi-restraints excluded: chain A0 residue 377 MET Chi-restraints excluded: chain A2 residue 114 VAL Chi-restraints excluded: chain A2 residue 169 LEU Chi-restraints excluded: chain A2 residue 308 LEU Chi-restraints excluded: chain A2 residue 354 LEU Chi-restraints excluded: chain A2 residue 377 MET Chi-restraints excluded: chain A2 residue 394 MET Chi-restraints excluded: chain A4 residue 112 ASP Chi-restraints excluded: chain A4 residue 114 VAL Chi-restraints excluded: chain A6 residue 64 VAL Chi-restraints excluded: chain A6 residue 114 VAL Chi-restraints excluded: chain A6 residue 354 LEU Chi-restraints excluded: chain A8 residue 89 LEU Chi-restraints excluded: chain A8 residue 114 VAL Chi-restraints excluded: chain A8 residue 137 MET Chi-restraints excluded: chain A8 residue 308 LEU Chi-restraints excluded: chain BA residue 79 LEU Chi-restraints excluded: chain BA residue 134 LEU Chi-restraints excluded: chain BA residue 137 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1850 random chunks: chunk 1489 optimal weight: 0.6980 chunk 1015 optimal weight: 0.8980 chunk 25 optimal weight: 1.9990 chunk 1331 optimal weight: 5.9990 chunk 737 optimal weight: 8.9990 chunk 1525 optimal weight: 10.0000 chunk 1236 optimal weight: 10.0000 chunk 2 optimal weight: 3.9990 chunk 913 optimal weight: 7.9990 chunk 1605 optimal weight: 6.9990 chunk 451 optimal weight: 8.9990 overall best weight: 2.7186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 54 GLN B 84 GLN B 327 HIS E 207 ASN ** E 238 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 355 GLN ** G 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 182 GLN ** G 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 390 GLN I 265 HIS M 207 ASN M 310 HIS O 207 ASN ** Q 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 256 GLN ** S 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 207 ASN ** U 371 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 102 HIS Y 355 GLN 2 84 GLN 4 234 ASN 8 196 HIS c 207 ASN e 47 ASN k 381 GLN m 381 GLN s 315 GLN u 378 ASN AA 253 HIS AE 177 GLN AI 47 ASN AK 54 GLN ** AK 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 84 GLN ** AM 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 54 GLN AW 207 ASN ** AW 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 149 GLN AY 341 GLN A4 315 GLN A6 33 GLN ** A6 253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 327 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 196 HIS Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8098 moved from start: 0.8863 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 159450 Z= 0.196 Angle : 0.465 8.675 216100 Z= 0.252 Chirality : 0.037 0.202 24750 Planarity : 0.003 0.045 26650 Dihedral : 9.794 88.409 23600 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 7.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.80 % Favored : 99.20 % Rotamer: Outliers : 1.87 % Allowed : 12.35 % Favored : 85.79 % 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: 1.71 (0.06), residues: 18650 helix: 1.93 (0.05), residues: 12200 sheet: -1.63 (0.13), residues: 1100 loop : -0.01 (0.09), residues: 5350 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP 2 191 HIS 0.008 0.001 HIS A 310 PHE 0.032 0.002 PHE 8 388 TYR 0.014 0.001 TYR i 87 ARG 0.007 0.000 ARGA0 111 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37300 Ramachandran restraints generated. 18650 Oldfield, 0 Emsley, 18650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37300 Ramachandran restraints generated. 18650 Oldfield, 0 Emsley, 18650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2104 residues out of total 15850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 296 poor density : 1808 time to evaluate : 13.384 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: B 37 ARG cc_start: 0.6613 (tpt170) cc_final: 0.6335 (tpt170) REVERT: B 75 LEU cc_start: 0.8293 (tt) cc_final: 0.8061 (tp) REVERT: B 97 LYS cc_start: 0.8600 (tppt) cc_final: 0.8208 (mmtt) REVERT: B 131 LYS cc_start: 0.7065 (OUTLIER) cc_final: 0.6666 (mmtp) REVERT: E 264 LEU cc_start: 0.9002 (OUTLIER) cc_final: 0.8510 (tt) REVERT: E 382 LYS cc_start: 0.8327 (tptt) cc_final: 0.7977 (mtpt) REVERT: E 394 MET cc_start: 0.6817 (tpt) cc_final: 0.6040 (tpt) REVERT: G 371 GLN cc_start: 0.6786 (mp10) cc_final: 0.6558 (mp10) REVERT: I 144 GLU cc_start: 0.6970 (mt-10) cc_final: 0.6461 (mm-30) REVERT: I 197 MET cc_start: 0.8851 (mtm) cc_final: 0.8503 (mtm) REVERT: I 221 MET cc_start: 0.8335 (mtp) cc_final: 0.7960 (tpp) REVERT: I 264 LEU cc_start: 0.8988 (OUTLIER) cc_final: 0.8521 (tt) REVERT: I 300 LEU cc_start: 0.7364 (OUTLIER) cc_final: 0.6948 (mp) REVERT: I 394 MET cc_start: 0.6873 (tpt) cc_final: 0.6586 (tpt) REVERT: K 198 MET cc_start: 0.7994 (mmm) cc_final: 0.7682 (mmm) REVERT: K 377 MET cc_start: 0.7832 (mtt) cc_final: 0.7595 (mtp) REVERT: M 84 GLN cc_start: 0.7906 (mt0) cc_final: 0.7661 (mt0) REVERT: M 263 ARG cc_start: 0.7448 (ttp80) cc_final: 0.7224 (ttp80) REVERT: M 389 GLN cc_start: 0.8507 (tp40) cc_final: 0.8219 (tp40) REVERT: M 394 MET cc_start: 0.6475 (tpp) cc_final: 0.6111 (tpp) REVERT: O 345 GLU cc_start: 0.8009 (OUTLIER) cc_final: 0.7755 (mm-30) REVERT: Q 369 ASP cc_start: 0.6508 (m-30) cc_final: 0.6270 (t70) REVERT: Q 394 MET cc_start: 0.6652 (tpt) cc_final: 0.6074 (tpt) REVERT: S 87 TYR cc_start: 0.8415 (m-80) cc_final: 0.7757 (m-80) REVERT: S 369 ASP cc_start: 0.6620 (m-30) cc_final: 0.6179 (t0) REVERT: U 144 GLU cc_start: 0.7312 (mp0) cc_final: 0.6255 (mm-30) REVERT: U 352 LYS cc_start: 0.8345 (mtmt) cc_final: 0.8074 (mtmm) REVERT: U 394 MET cc_start: 0.6805 (tpt) cc_final: 0.6510 (tpt) REVERT: W 87 TYR cc_start: 0.8520 (m-80) cc_final: 0.8025 (m-80) REVERT: W 371 GLN cc_start: 0.6544 (mp10) cc_final: 0.6261 (mp10) REVERT: Y 352 LYS cc_start: 0.8045 (mtmt) cc_final: 0.7783 (mttt) REVERT: Y 382 LYS cc_start: 0.8463 (tptt) cc_final: 0.8190 (ttpt) REVERT: Y 394 MET cc_start: 0.6528 (tpt) cc_final: 0.6125 (tpt) REVERT: 0 256 GLN cc_start: 0.8258 (OUTLIER) cc_final: 0.7771 (mt0) REVERT: 0 377 MET cc_start: 0.7933 (mtt) cc_final: 0.7682 (mtt) REVERT: 2 144 GLU cc_start: 0.6308 (OUTLIER) cc_final: 0.5782 (mm-30) REVERT: 4 132 ARG cc_start: 0.7119 (ptt90) cc_final: 0.6828 (ptp-170) REVERT: 4 197 MET cc_start: 0.8861 (OUTLIER) cc_final: 0.8586 (mtm) REVERT: 4 359 GLU cc_start: 0.7831 (mt-10) cc_final: 0.7608 (mt-10) REVERT: 4 374 LYS cc_start: 0.8399 (ttpp) cc_final: 0.7941 (mtpt) REVERT: 6 315 GLN cc_start: 0.7480 (mt0) cc_final: 0.7111 (mm110) REVERT: 8 97 LYS cc_start: 0.8671 (OUTLIER) cc_final: 0.8464 (ttmm) REVERT: 8 221 MET cc_start: 0.8702 (ttp) cc_final: 0.8407 (ttm) REVERT: a 352 LYS cc_start: 0.8188 (mtmt) cc_final: 0.7929 (mtmm) REVERT: e 137 MET cc_start: 0.3233 (mtm) cc_final: 0.2949 (mtp) REVERT: k 389 GLN cc_start: 0.8498 (tm-30) cc_final: 0.8239 (tm-30) REVERT: m 293 TYR cc_start: 0.8661 (m-80) cc_final: 0.8370 (m-80) REVERT: o 308 LEU cc_start: 0.8342 (mt) cc_final: 0.8117 (mt) REVERT: u 204 MET cc_start: 0.8373 (mmm) cc_final: 0.8116 (mmm) REVERT: u 293 TYR cc_start: 0.8552 (m-80) cc_final: 0.8135 (m-80) REVERT: u 394 MET cc_start: 0.6350 (mmt) cc_final: 0.6083 (mmt) REVERT: w 269 ARG cc_start: 0.7826 (ttp-170) cc_final: 0.7566 (ttm-80) REVERT: y 84 GLN cc_start: 0.7786 (mt0) cc_final: 0.7384 (mt0) REVERT: AA 354 LEU cc_start: 0.8385 (OUTLIER) cc_final: 0.8046 (mm) REVERT: AA 378 ASN cc_start: 0.7957 (t0) cc_final: 0.7593 (m-40) REVERT: AC 394 MET cc_start: 0.6116 (mmt) cc_final: 0.5789 (mmt) REVERT: AE 354 LEU cc_start: 0.8336 (OUTLIER) cc_final: 0.8066 (mm) REVERT: AG 132 ARG cc_start: 0.7708 (ttp-110) cc_final: 0.6906 (ptp-110) REVERT: AG 309 GLU cc_start: 0.7745 (mt-10) cc_final: 0.7449 (mt-10) REVERT: AI 132 ARG cc_start: 0.7212 (ptp-110) cc_final: 0.6923 (mtp85) REVERT: AI 339 GLN cc_start: 0.8672 (OUTLIER) cc_final: 0.8373 (pm20) REVERT: AK 78 CYS cc_start: 0.8478 (t) cc_final: 0.7858 (m) REVERT: AM 92 GLU cc_start: 0.7994 (mt-10) cc_final: 0.7758 (mt-10) REVERT: AM 110 LYS cc_start: 0.7708 (OUTLIER) cc_final: 0.7485 (mtmt) REVERT: AM 111 ARG cc_start: 0.7172 (OUTLIER) cc_final: 0.6740 (mpt180) REVERT: AO 61 GLU cc_start: 0.7747 (mt-10) cc_final: 0.7509 (mt-10) REVERT: AO 78 CYS cc_start: 0.8552 (t) cc_final: 0.8197 (m) REVERT: AQ 221 MET cc_start: 0.8355 (ttp) cc_final: 0.7892 (ttm) REVERT: AS 377 MET cc_start: 0.7169 (OUTLIER) cc_final: 0.6949 (mtm) REVERT: AU 221 MET cc_start: 0.8499 (ttt) cc_final: 0.8122 (ttm) REVERT: AU 309 GLU cc_start: 0.7273 (mt-10) cc_final: 0.7067 (mt-10) REVERT: AU 315 GLN cc_start: 0.8202 (OUTLIER) cc_final: 0.7918 (mt0) REVERT: AU 354 LEU cc_start: 0.8318 (OUTLIER) cc_final: 0.7852 (mm) REVERT: AW 76 MET cc_start: 0.7697 (OUTLIER) cc_final: 0.7153 (mtp) REVERT: AY 33 GLN cc_start: 0.6429 (mm-40) cc_final: 0.6147 (mm-40) REVERT: A2 354 LEU cc_start: 0.8346 (OUTLIER) cc_final: 0.8050 (mm) REVERT: A4 174 ARG cc_start: 0.8251 (OUTLIER) cc_final: 0.7986 (mtm-85) REVERT: A6 204 MET cc_start: 0.7655 (mmm) cc_final: 0.7306 (mmm) REVERT: A6 354 LEU cc_start: 0.8203 (OUTLIER) cc_final: 0.7890 (mm) REVERT: A8 76 MET cc_start: 0.7186 (OUTLIER) cc_final: 0.6404 (mtp) REVERT: BA 110 LYS cc_start: 0.7516 (mtpt) cc_final: 0.7161 (mptt) REVERT: BA 257 LYS cc_start: 0.5217 (tttt) cc_final: 0.4700 (mtmm) outliers start: 296 outliers final: 174 residues processed: 2030 average time/residue: 1.3397 time to fit residues: 4693.1996 Evaluate side-chains 1855 residues out of total 15850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 196 poor density : 1659 time to evaluate : 13.267 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 ASP Chi-restraints excluded: chain A residue 270 THR Chi-restraints excluded: chain A residue 329 SER Chi-restraints excluded: chain B residue 47 ASN Chi-restraints excluded: chain B residue 71 ASP Chi-restraints excluded: chain B residue 131 LYS Chi-restraints excluded: chain B residue 143 THR Chi-restraints excluded: chain B residue 194 VAL Chi-restraints excluded: chain B residue 229 ASP Chi-restraints excluded: chain B residue 339 GLN Chi-restraints excluded: chain B residue 372 GLU Chi-restraints excluded: chain E residue 31 VAL Chi-restraints excluded: chain E residue 71 ASP Chi-restraints excluded: chain E residue 194 VAL Chi-restraints excluded: chain E residue 264 LEU Chi-restraints excluded: chain E residue 287 LEU Chi-restraints excluded: chain E residue 352 LYS Chi-restraints excluded: chain G residue 209 LEU Chi-restraints excluded: chain I residue 47 ASN Chi-restraints excluded: chain I residue 108 VAL Chi-restraints excluded: chain I residue 262 VAL Chi-restraints excluded: chain I residue 264 LEU Chi-restraints excluded: chain I residue 287 LEU Chi-restraints excluded: chain I residue 300 LEU Chi-restraints excluded: chain K residue 262 VAL Chi-restraints excluded: chain M residue 47 ASN Chi-restraints excluded: chain M residue 144 GLU Chi-restraints excluded: chain M residue 155 SER Chi-restraints excluded: chain M residue 189 THR Chi-restraints excluded: chain M residue 262 VAL Chi-restraints excluded: chain M residue 396 THR Chi-restraints excluded: chain O residue 29 LEU Chi-restraints excluded: chain O residue 76 MET Chi-restraints excluded: chain O residue 142 THR Chi-restraints excluded: chain O residue 189 THR Chi-restraints excluded: chain O residue 262 VAL Chi-restraints excluded: chain O residue 284 LEU Chi-restraints excluded: chain O residue 345 GLU Chi-restraints excluded: chain Q residue 299 LEU Chi-restraints excluded: chain Q residue 329 SER Chi-restraints excluded: chain S residue 121 LEU Chi-restraints excluded: chain S residue 142 THR Chi-restraints excluded: chain S residue 284 LEU Chi-restraints excluded: chain S residue 286 SER Chi-restraints excluded: chain S residue 329 SER Chi-restraints excluded: chain U residue 142 THR Chi-restraints excluded: chain U residue 262 VAL Chi-restraints excluded: chain U residue 287 LEU Chi-restraints excluded: chain W residue 30 SER Chi-restraints excluded: chain W residue 121 LEU Chi-restraints excluded: chain W residue 142 THR Chi-restraints excluded: chain W residue 262 VAL Chi-restraints excluded: chain W residue 286 SER Chi-restraints excluded: chain W residue 329 SER Chi-restraints excluded: chain Y residue 68 GLU Chi-restraints excluded: chain Y residue 121 LEU Chi-restraints excluded: chain Y residue 142 THR Chi-restraints excluded: chain Y residue 194 VAL Chi-restraints excluded: chain Y residue 396 THR Chi-restraints excluded: chain 0 residue 99 LEU Chi-restraints excluded: chain 0 residue 142 THR Chi-restraints excluded: chain 0 residue 194 VAL Chi-restraints excluded: chain 0 residue 256 GLN Chi-restraints excluded: chain 0 residue 262 VAL Chi-restraints excluded: chain 0 residue 376 LEU Chi-restraints excluded: chain 2 residue 121 LEU Chi-restraints excluded: chain 2 residue 142 THR Chi-restraints excluded: chain 2 residue 144 GLU Chi-restraints excluded: chain 2 residue 194 VAL Chi-restraints excluded: chain 2 residue 339 GLN Chi-restraints excluded: chain 2 residue 406 THR Chi-restraints excluded: chain 4 residue 47 ASN Chi-restraints excluded: chain 4 residue 58 GLN Chi-restraints excluded: chain 4 residue 121 LEU Chi-restraints excluded: chain 4 residue 194 VAL Chi-restraints excluded: chain 4 residue 197 MET Chi-restraints excluded: chain 4 residue 203 LEU Chi-restraints excluded: chain 4 residue 329 SER Chi-restraints excluded: chain 4 residue 339 GLN Chi-restraints excluded: chain 6 residue 89 LEU Chi-restraints excluded: chain 6 residue 142 THR Chi-restraints excluded: chain 6 residue 194 VAL Chi-restraints excluded: chain 6 residue 262 VAL Chi-restraints excluded: chain 6 residue 399 LYS Chi-restraints excluded: chain 6 residue 406 THR Chi-restraints excluded: chain 8 residue 97 LYS Chi-restraints excluded: chain 8 residue 372 GLU Chi-restraints excluded: chain a residue 47 ASN Chi-restraints excluded: chain a residue 108 VAL Chi-restraints excluded: chain a residue 406 THR Chi-restraints excluded: chain c residue 47 ASN Chi-restraints excluded: chain c residue 194 VAL Chi-restraints excluded: chain c residue 287 LEU Chi-restraints excluded: chain c residue 289 LYS Chi-restraints excluded: chain c residue 329 SER Chi-restraints excluded: chain e residue 76 MET Chi-restraints excluded: chain e residue 130 ILE Chi-restraints excluded: chain e residue 194 VAL Chi-restraints excluded: chain e residue 262 VAL Chi-restraints excluded: chain e residue 339 GLN Chi-restraints excluded: chain e residue 382 LYS Chi-restraints excluded: chain g residue 133 THR Chi-restraints excluded: chain g residue 284 LEU Chi-restraints excluded: chain g residue 289 LYS Chi-restraints excluded: chain g residue 329 SER Chi-restraints excluded: chain g residue 406 THR Chi-restraints excluded: chain i residue 134 LEU Chi-restraints excluded: chain i residue 406 THR Chi-restraints excluded: chain k residue 329 SER Chi-restraints excluded: chain k residue 406 THR Chi-restraints excluded: chain m residue 262 VAL Chi-restraints excluded: chain m residue 406 THR Chi-restraints excluded: chain o residue 47 ASN Chi-restraints excluded: chain o residue 97 LYS Chi-restraints excluded: chain q residue 284 LEU Chi-restraints excluded: chain q residue 308 LEU Chi-restraints excluded: chain q residue 329 SER Chi-restraints excluded: chain u residue 144 GLU Chi-restraints excluded: chain u residue 308 LEU Chi-restraints excluded: chain u residue 329 SER Chi-restraints excluded: chain w residue 76 MET Chi-restraints excluded: chain w residue 89 LEU Chi-restraints excluded: chain w residue 165 GLU Chi-restraints excluded: chain y residue 39 ARG Chi-restraints excluded: chain y residue 133 THR Chi-restraints excluded: chain y residue 284 LEU Chi-restraints excluded: chain y residue 308 LEU Chi-restraints excluded: chain y residue 329 SER Chi-restraints excluded: chain y residue 406 THR Chi-restraints excluded: chain AA residue 47 ASN Chi-restraints excluded: chain AA residue 76 MET Chi-restraints excluded: chain AA residue 354 LEU Chi-restraints excluded: chain AA residue 372 GLU Chi-restraints excluded: chain AC residue 308 LEU Chi-restraints excluded: chain AC residue 329 SER Chi-restraints excluded: chain AC residue 376 LEU Chi-restraints excluded: chain AE residue 354 LEU Chi-restraints excluded: chain AE residue 406 THR Chi-restraints excluded: chain AG residue 308 LEU Chi-restraints excluded: chain AG residue 329 SER Chi-restraints excluded: chain AI residue 137 MET Chi-restraints excluded: chain AI residue 339 GLN Chi-restraints excluded: chain AI residue 406 THR Chi-restraints excluded: chain AK residue 137 MET Chi-restraints excluded: chain AK residue 308 LEU Chi-restraints excluded: chain AK residue 329 SER Chi-restraints excluded: chain AK residue 406 THR Chi-restraints excluded: chain AM residue 84 GLN Chi-restraints excluded: chain AM residue 110 LYS Chi-restraints excluded: chain AM residue 111 ARG Chi-restraints excluded: chain AM residue 114 VAL Chi-restraints excluded: chain AM residue 406 THR Chi-restraints excluded: chain AO residue 114 VAL Chi-restraints excluded: chain AO residue 308 LEU Chi-restraints excluded: chain AO residue 329 SER Chi-restraints excluded: chain AO residue 406 THR Chi-restraints excluded: chain AQ residue 114 VAL Chi-restraints excluded: chain AQ residue 406 THR Chi-restraints excluded: chain AS residue 114 VAL Chi-restraints excluded: chain AS residue 137 MET Chi-restraints excluded: chain AS residue 207 ASN Chi-restraints excluded: chain AS residue 377 MET Chi-restraints excluded: chain AS residue 406 THR Chi-restraints excluded: chain AU residue 114 VAL Chi-restraints excluded: chain AU residue 169 LEU Chi-restraints excluded: chain AU residue 315 GLN Chi-restraints excluded: chain AU residue 336 VAL Chi-restraints excluded: chain AU residue 354 LEU Chi-restraints excluded: chain AU residue 406 THR Chi-restraints excluded: chain AW residue 39 ARG Chi-restraints excluded: chain AW residue 76 MET Chi-restraints excluded: chain AW residue 114 VAL Chi-restraints excluded: chain AY residue 64 VAL Chi-restraints excluded: chain AY residue 114 VAL Chi-restraints excluded: chain AY residue 169 LEU Chi-restraints excluded: chain A0 residue 114 VAL Chi-restraints excluded: chain A0 residue 377 MET Chi-restraints excluded: chain A2 residue 169 LEU Chi-restraints excluded: chain A2 residue 170 GLU Chi-restraints excluded: chain A2 residue 354 LEU Chi-restraints excluded: chain A2 residue 377 MET Chi-restraints excluded: chain A2 residue 394 MET Chi-restraints excluded: chain A4 residue 114 VAL Chi-restraints excluded: chain A4 residue 174 ARG Chi-restraints excluded: chain A4 residue 355 GLN Chi-restraints excluded: chain A6 residue 64 VAL Chi-restraints excluded: chain A6 residue 114 VAL Chi-restraints excluded: chain A6 residue 354 LEU Chi-restraints excluded: chain A8 residue 76 MET Chi-restraints excluded: chain A8 residue 89 LEU Chi-restraints excluded: chain A8 residue 114 VAL Chi-restraints excluded: chain A8 residue 137 MET Chi-restraints excluded: chain BA residue 64 VAL Chi-restraints excluded: chain BA residue 114 VAL Chi-restraints excluded: chain BA residue 134 LEU Chi-restraints excluded: chain BA residue 137 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1850 random chunks: chunk 601 optimal weight: 10.0000 chunk 1610 optimal weight: 10.0000 chunk 353 optimal weight: 6.9990 chunk 1049 optimal weight: 9.9990 chunk 441 optimal weight: 10.0000 chunk 1789 optimal weight: 0.3980 chunk 1485 optimal weight: 8.9990 chunk 828 optimal weight: 6.9990 chunk 148 optimal weight: 9.9990 chunk 592 optimal weight: 9.9990 chunk 939 optimal weight: 8.9990 overall best weight: 6.4788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 182 GLN E 102 HIS ** E 238 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 102 HIS ** G 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 38 GLN I 182 GLN I 207 ASN M 182 GLN M 207 ASN M 310 HIS O 38 GLN O 102 HIS O 207 ASN ** Q 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 84 GLN S 102 HIS S 207 ASN W 38 GLN ** W 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 102 HIS 2 38 GLN 2 102 HIS 2 378 ASN 4 310 HIS 6 253 HIS a 253 HIS a 355 GLN c 102 HIS c 207 ASN g 54 GLN g 102 HIS g 310 HIS g 327 HIS k 102 HIS k 234 ASN ** o 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 54 GLN s 149 GLN w 234 ASN AG 102 HIS AG 149 GLN AI 102 HIS ** AK 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 54 GLN ** AM 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 182 GLN ** AQ 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 220 HIS AY 234 ASN AY 341 GLN A0 220 HIS A6 33 GLN ** A6 253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 327 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A8 54 GLN ** BA 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 192 GLN Total number of N/Q/H flips: 47 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8180 moved from start: 0.9096 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.070 159450 Z= 0.388 Angle : 0.600 8.959 216100 Z= 0.317 Chirality : 0.043 0.255 24750 Planarity : 0.004 0.059 26650 Dihedral : 9.830 86.044 23600 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 7.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.23 % Favored : 98.77 % Rotamer: Outliers : 2.28 % Allowed : 12.76 % Favored : 84.97 % 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: 1.15 (0.06), residues: 18650 helix: 1.46 (0.05), residues: 12150 sheet: -1.65 (0.16), residues: 600 loop : -0.33 (0.08), residues: 5900 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP 2 191 HIS 0.013 0.002 HIS U 310 PHE 0.030 0.002 PHEAS 388 TYR 0.016 0.002 TYR 2 44 ARG 0.010 0.001 ARG B 37 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37300 Ramachandran restraints generated. 18650 Oldfield, 0 Emsley, 18650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37300 Ramachandran restraints generated. 18650 Oldfield, 0 Emsley, 18650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2166 residues out of total 15850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 361 poor density : 1805 time to evaluate : 13.430 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: B 75 LEU cc_start: 0.8492 (tt) cc_final: 0.8281 (tp) REVERT: B 131 LYS cc_start: 0.7583 (OUTLIER) cc_final: 0.7186 (mmtp) REVERT: E 107 GLU cc_start: 0.7244 (mm-30) cc_final: 0.7031 (mm-30) REVERT: E 264 LEU cc_start: 0.9071 (OUTLIER) cc_final: 0.8459 (tt) REVERT: E 382 LYS cc_start: 0.8503 (tptt) cc_final: 0.8102 (ttmt) REVERT: E 394 MET cc_start: 0.6876 (tpt) cc_final: 0.6147 (tpt) REVERT: G 289 LYS cc_start: 0.8586 (OUTLIER) cc_final: 0.7959 (ptpt) REVERT: G 371 GLN cc_start: 0.7015 (mp10) cc_final: 0.6807 (mp10) REVERT: G 385 GLU cc_start: 0.7564 (tm-30) cc_final: 0.7271 (tp30) REVERT: I 197 MET cc_start: 0.8936 (mtm) cc_final: 0.8598 (mtm) REVERT: I 300 LEU cc_start: 0.7533 (OUTLIER) cc_final: 0.7041 (mp) REVERT: I 394 MET cc_start: 0.7054 (tpt) cc_final: 0.6765 (tpt) REVERT: K 198 MET cc_start: 0.8163 (mmm) cc_final: 0.7842 (mmm) REVERT: M 84 GLN cc_start: 0.8088 (mt0) cc_final: 0.7824 (mt0) REVERT: M 263 ARG cc_start: 0.7562 (ttp80) cc_final: 0.7309 (ttp80) REVERT: Q 372 GLU cc_start: 0.7121 (tt0) cc_final: 0.6735 (tt0) REVERT: Q 394 MET cc_start: 0.6710 (tpt) cc_final: 0.6210 (tpt) REVERT: S 87 TYR cc_start: 0.8409 (m-80) cc_final: 0.7795 (m-80) REVERT: U 144 GLU cc_start: 0.7236 (mp0) cc_final: 0.6226 (mm-30) REVERT: U 352 LYS cc_start: 0.8361 (mtmt) cc_final: 0.8127 (mtmm) REVERT: U 394 MET cc_start: 0.6863 (tpt) cc_final: 0.6467 (tpt) REVERT: W 198 MET cc_start: 0.8306 (mmm) cc_final: 0.8044 (mmm) REVERT: Y 352 LYS cc_start: 0.8107 (mtmt) cc_final: 0.7866 (mttt) REVERT: Y 382 LYS cc_start: 0.8477 (tptt) cc_final: 0.8196 (ttpt) REVERT: Y 394 MET cc_start: 0.6609 (tpt) cc_final: 0.6169 (tpt) REVERT: 0 377 MET cc_start: 0.8079 (mtt) cc_final: 0.7848 (mtt) REVERT: 4 132 ARG cc_start: 0.7047 (ptt90) cc_final: 0.6763 (ptp-170) REVERT: 4 359 GLU cc_start: 0.8104 (mt-10) cc_final: 0.7825 (mt-10) REVERT: 8 221 MET cc_start: 0.8722 (ttp) cc_final: 0.8519 (ttm) REVERT: c 38 GLN cc_start: 0.8152 (OUTLIER) cc_final: 0.7931 (mt0) REVERT: c 289 LYS cc_start: 0.8894 (OUTLIER) cc_final: 0.8634 (ptpt) REVERT: e 137 MET cc_start: 0.3683 (mtm) cc_final: 0.3198 (mtp) REVERT: i 121 LEU cc_start: 0.7998 (OUTLIER) cc_final: 0.7774 (mp) REVERT: k 389 GLN cc_start: 0.8544 (tm-30) cc_final: 0.8254 (tm-30) REVERT: m 293 TYR cc_start: 0.8712 (m-80) cc_final: 0.8391 (m-80) REVERT: o 308 LEU cc_start: 0.8525 (mt) cc_final: 0.8272 (mt) REVERT: o 354 LEU cc_start: 0.8557 (OUTLIER) cc_final: 0.8329 (mm) REVERT: u 394 MET cc_start: 0.6403 (mmt) cc_final: 0.6120 (mmt) REVERT: AA 354 LEU cc_start: 0.8420 (OUTLIER) cc_final: 0.8060 (mm) REVERT: AC 378 ASN cc_start: 0.7977 (t0) cc_final: 0.7729 (t0) REVERT: AE 354 LEU cc_start: 0.8383 (OUTLIER) cc_final: 0.8118 (mm) REVERT: AG 132 ARG cc_start: 0.7696 (ttp-110) cc_final: 0.7023 (ptp-110) REVERT: AG 309 GLU cc_start: 0.7783 (mt-10) cc_final: 0.7485 (mt-10) REVERT: AI 132 ARG cc_start: 0.7350 (ptp-110) cc_final: 0.6924 (mtp85) REVERT: AI 339 GLN cc_start: 0.8811 (OUTLIER) cc_final: 0.8509 (pm20) REVERT: AI 359 GLU cc_start: 0.7538 (mt-10) cc_final: 0.7239 (mt-10) REVERT: AK 78 CYS cc_start: 0.8546 (t) cc_final: 0.7866 (m) REVERT: AM 137 MET cc_start: 0.3735 (mtp) cc_final: 0.3409 (mtp) REVERT: AO 78 CYS cc_start: 0.8590 (t) cc_final: 0.8162 (m) REVERT: AS 132 ARG cc_start: 0.7052 (mtm-85) cc_final: 0.6753 (tmm160) REVERT: AS 377 MET cc_start: 0.7293 (OUTLIER) cc_final: 0.7073 (mtm) REVERT: AU 221 MET cc_start: 0.8641 (ttt) cc_final: 0.8289 (ttm) REVERT: AU 354 LEU cc_start: 0.8366 (OUTLIER) cc_final: 0.7888 (mm) REVERT: AW 76 MET cc_start: 0.7849 (OUTLIER) cc_final: 0.7440 (mtp) REVERT: AW 354 LEU cc_start: 0.8277 (OUTLIER) cc_final: 0.7950 (mm) REVERT: AY 61 GLU cc_start: 0.8032 (tm-30) cc_final: 0.7781 (tt0) REVERT: AY 262 VAL cc_start: 0.8282 (t) cc_final: 0.8057 (p) REVERT: AY 354 LEU cc_start: 0.8522 (OUTLIER) cc_final: 0.8039 (mm) REVERT: AY 371 GLN cc_start: 0.6495 (tp-100) cc_final: 0.6206 (tp-100) REVERT: A2 354 LEU cc_start: 0.8444 (OUTLIER) cc_final: 0.8087 (mm) REVERT: A4 174 ARG cc_start: 0.8334 (OUTLIER) cc_final: 0.8007 (ttp80) REVERT: A6 204 MET cc_start: 0.7719 (mmm) cc_final: 0.7381 (mmm) REVERT: A8 76 MET cc_start: 0.7657 (OUTLIER) cc_final: 0.7138 (mtp) REVERT: A8 132 ARG cc_start: 0.7581 (ptm-80) cc_final: 0.7362 (tmm160) REVERT: BA 110 LYS cc_start: 0.7896 (mtpt) cc_final: 0.7490 (mptt) REVERT: BA 229 ASP cc_start: 0.8542 (m-30) cc_final: 0.8329 (m-30) REVERT: BA 336 VAL cc_start: 0.8575 (OUTLIER) cc_final: 0.8347 (m) outliers start: 361 outliers final: 239 residues processed: 2065 average time/residue: 1.2945 time to fit residues: 4618.7778 Evaluate side-chains 1911 residues out of total 15850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 259 poor density : 1652 time to evaluate : 13.465 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 ASP Chi-restraints excluded: chain A residue 133 THR Chi-restraints excluded: chain A residue 270 THR Chi-restraints excluded: chain A residue 329 SER Chi-restraints excluded: chain B residue 25 LEU Chi-restraints excluded: chain B residue 61 GLU Chi-restraints excluded: chain B residue 71 ASP Chi-restraints excluded: chain B residue 89 LEU Chi-restraints excluded: chain B residue 131 LYS Chi-restraints excluded: chain B residue 194 VAL Chi-restraints excluded: chain B residue 229 ASP Chi-restraints excluded: chain B residue 292 GLU Chi-restraints excluded: chain B residue 372 GLU Chi-restraints excluded: chain E residue 31 VAL Chi-restraints excluded: chain E residue 71 ASP Chi-restraints excluded: chain E residue 194 VAL Chi-restraints excluded: chain E residue 264 LEU Chi-restraints excluded: chain E residue 300 LEU Chi-restraints excluded: chain G residue 194 VAL Chi-restraints excluded: chain G residue 209 LEU Chi-restraints excluded: chain G residue 289 LYS Chi-restraints excluded: chain G residue 305 VAL Chi-restraints excluded: chain I residue 43 VAL Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain I residue 194 VAL Chi-restraints excluded: chain I residue 262 VAL Chi-restraints excluded: chain I residue 264 LEU Chi-restraints excluded: chain I residue 300 LEU Chi-restraints excluded: chain K residue 46 VAL Chi-restraints excluded: chain K residue 262 VAL Chi-restraints excluded: chain M residue 47 ASN Chi-restraints excluded: chain M residue 144 GLU Chi-restraints excluded: chain M residue 155 SER Chi-restraints excluded: chain M residue 189 THR Chi-restraints excluded: chain M residue 262 VAL Chi-restraints excluded: chain M residue 286 SER Chi-restraints excluded: chain M residue 396 THR Chi-restraints excluded: chain O residue 142 THR Chi-restraints excluded: chain O residue 189 THR Chi-restraints excluded: chain O residue 262 VAL Chi-restraints excluded: chain O residue 284 LEU Chi-restraints excluded: chain O residue 286 SER Chi-restraints excluded: chain O residue 329 SER Chi-restraints excluded: chain O residue 330 THR Chi-restraints excluded: chain O residue 345 GLU Chi-restraints excluded: chain Q residue 137 MET Chi-restraints excluded: chain Q residue 189 THR Chi-restraints excluded: chain Q residue 262 VAL Chi-restraints excluded: chain Q residue 286 SER Chi-restraints excluded: chain Q residue 329 SER Chi-restraints excluded: chain S residue 121 LEU Chi-restraints excluded: chain S residue 142 THR Chi-restraints excluded: chain S residue 284 LEU Chi-restraints excluded: chain S residue 286 SER Chi-restraints excluded: chain S residue 329 SER Chi-restraints excluded: chain U residue 89 LEU Chi-restraints excluded: chain U residue 142 THR Chi-restraints excluded: chain U residue 262 VAL Chi-restraints excluded: chain U residue 345 GLU Chi-restraints excluded: chain U residue 396 THR Chi-restraints excluded: chain W residue 30 SER Chi-restraints excluded: chain W residue 142 THR Chi-restraints excluded: chain W residue 194 VAL Chi-restraints excluded: chain W residue 262 VAL Chi-restraints excluded: chain W residue 286 SER Chi-restraints excluded: chain W residue 329 SER Chi-restraints excluded: chain W residue 396 THR Chi-restraints excluded: chain Y residue 68 GLU Chi-restraints excluded: chain Y residue 121 LEU Chi-restraints excluded: chain Y residue 137 MET Chi-restraints excluded: chain Y residue 142 THR Chi-restraints excluded: chain Y residue 194 VAL Chi-restraints excluded: chain Y residue 396 THR Chi-restraints excluded: chain 0 residue 89 LEU Chi-restraints excluded: chain 0 residue 99 LEU Chi-restraints excluded: chain 0 residue 137 MET Chi-restraints excluded: chain 0 residue 142 THR Chi-restraints excluded: chain 0 residue 194 VAL Chi-restraints excluded: chain 0 residue 256 GLN Chi-restraints excluded: chain 0 residue 262 VAL Chi-restraints excluded: chain 0 residue 329 SER Chi-restraints excluded: chain 0 residue 376 LEU Chi-restraints excluded: chain 2 residue 89 LEU Chi-restraints excluded: chain 2 residue 121 LEU Chi-restraints excluded: chain 2 residue 142 THR Chi-restraints excluded: chain 2 residue 194 VAL Chi-restraints excluded: chain 2 residue 262 VAL Chi-restraints excluded: chain 2 residue 289 LYS Chi-restraints excluded: chain 2 residue 406 THR Chi-restraints excluded: chain 4 residue 58 GLN Chi-restraints excluded: chain 4 residue 121 LEU Chi-restraints excluded: chain 4 residue 194 VAL Chi-restraints excluded: chain 4 residue 203 LEU Chi-restraints excluded: chain 4 residue 262 VAL Chi-restraints excluded: chain 4 residue 329 SER Chi-restraints excluded: chain 4 residue 339 GLN Chi-restraints excluded: chain 4 residue 369 ASP Chi-restraints excluded: chain 6 residue 89 LEU Chi-restraints excluded: chain 6 residue 130 ILE Chi-restraints excluded: chain 6 residue 194 VAL Chi-restraints excluded: chain 6 residue 221 MET Chi-restraints excluded: chain 6 residue 262 VAL Chi-restraints excluded: chain 6 residue 399 LYS Chi-restraints excluded: chain 6 residue 406 THR Chi-restraints excluded: chain 8 residue 329 SER Chi-restraints excluded: chain a residue 108 VAL Chi-restraints excluded: chain a residue 406 THR Chi-restraints excluded: chain c residue 38 GLN Chi-restraints excluded: chain c residue 47 ASN Chi-restraints excluded: chain c residue 194 VAL Chi-restraints excluded: chain c residue 270 THR Chi-restraints excluded: chain c residue 287 LEU Chi-restraints excluded: chain c residue 289 LYS Chi-restraints excluded: chain c residue 329 SER Chi-restraints excluded: chain c residue 406 THR Chi-restraints excluded: chain e residue 130 ILE Chi-restraints excluded: chain e residue 194 VAL Chi-restraints excluded: chain e residue 262 VAL Chi-restraints excluded: chain e residue 287 LEU Chi-restraints excluded: chain e residue 339 GLN Chi-restraints excluded: chain e residue 382 LYS Chi-restraints excluded: chain g residue 133 THR Chi-restraints excluded: chain g residue 194 VAL Chi-restraints excluded: chain g residue 284 LEU Chi-restraints excluded: chain g residue 287 LEU Chi-restraints excluded: chain g residue 289 LYS Chi-restraints excluded: chain g residue 329 SER Chi-restraints excluded: chain g residue 406 THR Chi-restraints excluded: chain i residue 40 VAL Chi-restraints excluded: chain i residue 89 LEU Chi-restraints excluded: chain i residue 121 LEU Chi-restraints excluded: chain i residue 133 THR Chi-restraints excluded: chain i residue 134 LEU Chi-restraints excluded: chain i residue 406 THR Chi-restraints excluded: chain k residue 76 MET Chi-restraints excluded: chain k residue 133 THR Chi-restraints excluded: chain k residue 270 THR Chi-restraints excluded: chain k residue 329 SER Chi-restraints excluded: chain k residue 354 LEU Chi-restraints excluded: chain k residue 406 THR Chi-restraints excluded: chain m residue 165 GLU Chi-restraints excluded: chain m residue 262 VAL Chi-restraints excluded: chain m residue 406 THR Chi-restraints excluded: chain o residue 47 ASN Chi-restraints excluded: chain o residue 89 LEU Chi-restraints excluded: chain o residue 97 LYS Chi-restraints excluded: chain o residue 118 GLU Chi-restraints excluded: chain o residue 133 THR Chi-restraints excluded: chain o residue 354 LEU Chi-restraints excluded: chain q residue 284 LEU Chi-restraints excluded: chain q residue 308 LEU Chi-restraints excluded: chain q residue 329 SER Chi-restraints excluded: chain s residue 149 GLN Chi-restraints excluded: chain s residue 372 GLU Chi-restraints excluded: chain u residue 47 ASN Chi-restraints excluded: chain u residue 144 GLU Chi-restraints excluded: chain u residue 308 LEU Chi-restraints excluded: chain u residue 329 SER Chi-restraints excluded: chain w residue 47 ASN Chi-restraints excluded: chain w residue 76 MET Chi-restraints excluded: chain w residue 89 LEU Chi-restraints excluded: chain w residue 118 GLU Chi-restraints excluded: chain w residue 165 GLU Chi-restraints excluded: chain w residue 372 GLU Chi-restraints excluded: chain y residue 39 ARG Chi-restraints excluded: chain y residue 133 THR Chi-restraints excluded: chain y residue 284 LEU Chi-restraints excluded: chain y residue 308 LEU Chi-restraints excluded: chain y residue 329 SER Chi-restraints excluded: chain y residue 406 THR Chi-restraints excluded: chain AA residue 47 ASN Chi-restraints excluded: chain AA residue 76 MET Chi-restraints excluded: chain AA residue 354 LEU Chi-restraints excluded: chain AA residue 372 GLU Chi-restraints excluded: chain AC residue 133 THR Chi-restraints excluded: chain AC residue 308 LEU Chi-restraints excluded: chain AC residue 329 SER Chi-restraints excluded: chain AC residue 376 LEU Chi-restraints excluded: chain AE residue 89 LEU Chi-restraints excluded: chain AE residue 177 GLN Chi-restraints excluded: chain AE residue 354 LEU Chi-restraints excluded: chain AE residue 374 LYS Chi-restraints excluded: chain AE residue 406 THR Chi-restraints excluded: chain AG residue 308 LEU Chi-restraints excluded: chain AG residue 329 SER Chi-restraints excluded: chain AI residue 47 ASN Chi-restraints excluded: chain AI residue 89 LEU Chi-restraints excluded: chain AI residue 339 GLN Chi-restraints excluded: chain AI residue 406 THR Chi-restraints excluded: chain AK residue 76 MET Chi-restraints excluded: chain AK residue 308 LEU Chi-restraints excluded: chain AK residue 329 SER Chi-restraints excluded: chain AK residue 406 THR Chi-restraints excluded: chain AM residue 111 ARG Chi-restraints excluded: chain AM residue 114 VAL Chi-restraints excluded: chain AM residue 406 THR Chi-restraints excluded: chain AO residue 114 VAL Chi-restraints excluded: chain AO residue 207 ASN Chi-restraints excluded: chain AO residue 219 MET Chi-restraints excluded: chain AO residue 308 LEU Chi-restraints excluded: chain AO residue 329 SER Chi-restraints excluded: chain AO residue 406 THR Chi-restraints excluded: chain AQ residue 64 VAL Chi-restraints excluded: chain AQ residue 89 LEU Chi-restraints excluded: chain AQ residue 114 VAL Chi-restraints excluded: chain AQ residue 406 THR Chi-restraints excluded: chain AS residue 64 VAL Chi-restraints excluded: chain AS residue 114 VAL Chi-restraints excluded: chain AS residue 137 MET Chi-restraints excluded: chain AS residue 207 ASN Chi-restraints excluded: chain AS residue 377 MET Chi-restraints excluded: chain AS residue 406 THR Chi-restraints excluded: chain AU residue 64 VAL Chi-restraints excluded: chain AU residue 114 VAL Chi-restraints excluded: chain AU residue 169 LEU Chi-restraints excluded: chain AU residue 336 VAL Chi-restraints excluded: chain AU residue 354 LEU Chi-restraints excluded: chain AU residue 406 THR Chi-restraints excluded: chain AW residue 76 MET Chi-restraints excluded: chain AW residue 114 VAL Chi-restraints excluded: chain AW residue 354 LEU Chi-restraints excluded: chain AY residue 64 VAL Chi-restraints excluded: chain AY residue 89 LEU Chi-restraints excluded: chain AY residue 114 VAL Chi-restraints excluded: chain AY residue 169 LEU Chi-restraints excluded: chain AY residue 299 LEU Chi-restraints excluded: chain AY residue 354 LEU Chi-restraints excluded: chain A0 residue 64 VAL Chi-restraints excluded: chain A0 residue 76 MET Chi-restraints excluded: chain A0 residue 114 VAL Chi-restraints excluded: chain A0 residue 377 MET Chi-restraints excluded: chain A2 residue 64 VAL Chi-restraints excluded: chain A2 residue 89 LEU Chi-restraints excluded: chain A2 residue 114 VAL Chi-restraints excluded: chain A2 residue 169 LEU Chi-restraints excluded: chain A2 residue 170 GLU Chi-restraints excluded: chain A2 residue 336 VAL Chi-restraints excluded: chain A2 residue 354 LEU Chi-restraints excluded: chain A2 residue 377 MET Chi-restraints excluded: chain A2 residue 394 MET Chi-restraints excluded: chain A4 residue 114 VAL Chi-restraints excluded: chain A4 residue 165 GLU Chi-restraints excluded: chain A4 residue 174 ARG Chi-restraints excluded: chain A4 residue 251 LEU Chi-restraints excluded: chain A6 residue 33 GLN Chi-restraints excluded: chain A6 residue 64 VAL Chi-restraints excluded: chain A6 residue 114 VAL Chi-restraints excluded: chain A6 residue 142 THR Chi-restraints excluded: chain A8 residue 76 MET Chi-restraints excluded: chain A8 residue 89 LEU Chi-restraints excluded: chain A8 residue 114 VAL Chi-restraints excluded: chain A8 residue 137 MET Chi-restraints excluded: chain BA residue 64 VAL Chi-restraints excluded: chain BA residue 114 VAL Chi-restraints excluded: chain BA residue 121 LEU Chi-restraints excluded: chain BA residue 134 LEU Chi-restraints excluded: chain BA residue 137 MET Chi-restraints excluded: chain BA residue 251 LEU Chi-restraints excluded: chain BA residue 336 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1850 random chunks: chunk 1725 optimal weight: 8.9990 chunk 201 optimal weight: 1.9990 chunk 1019 optimal weight: 10.0000 chunk 1307 optimal weight: 8.9990 chunk 1012 optimal weight: 7.9990 chunk 1506 optimal weight: 5.9990 chunk 999 optimal weight: 7.9990 chunk 1783 optimal weight: 4.9990 chunk 1115 optimal weight: 3.9990 chunk 1087 optimal weight: 1.9990 chunk 823 optimal weight: 8.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 196 HIS E 58 GLN E 238 GLN ** G 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 380 HIS ** K 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 182 GLN M 207 ASN M 310 HIS O 38 GLN O 207 ASN ** Q 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 196 HIS ** S 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 58 GLN ** U 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 38 GLN ** W 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 310 HIS a 355 GLN c 207 ASN o 84 GLN w 253 HIS AI 381 GLN ** AK 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 54 GLN AW 58 GLN ** AY 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 220 HIS AY 341 GLN A6 33 GLN ** A6 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 327 HIS ** BA 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8144 moved from start: 0.9196 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 159450 Z= 0.249 Angle : 0.500 9.519 216100 Z= 0.269 Chirality : 0.038 0.196 24750 Planarity : 0.004 0.039 26650 Dihedral : 9.919 88.594 23600 Min Nonbonded Distance : 2.090 Molprobity Statistics. All-atom Clashscore : 7.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.07 % Favored : 98.93 % Rotamer: Outliers : 2.04 % Allowed : 13.37 % Favored : 84.59 % 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: 1.40 (0.06), residues: 18650 helix: 1.72 (0.05), residues: 12100 sheet: -1.61 (0.13), residues: 1100 loop : -0.22 (0.09), residues: 5450 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP 0 191 HIS 0.008 0.001 HIS 2 310 PHE 0.034 0.002 PHE y 388 TYR 0.012 0.001 TYRA6 87 ARG 0.007 0.000 ARGAO 263 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37300 Ramachandran restraints generated. 18650 Oldfield, 0 Emsley, 18650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37300 Ramachandran restraints generated. 18650 Oldfield, 0 Emsley, 18650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2062 residues out of total 15850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 323 poor density : 1739 time to evaluate : 13.360 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: B 75 LEU cc_start: 0.8405 (tt) cc_final: 0.8173 (tp) REVERT: E 264 LEU cc_start: 0.9059 (OUTLIER) cc_final: 0.8570 (tt) REVERT: E 382 LYS cc_start: 0.8489 (tptt) cc_final: 0.8083 (ttmt) REVERT: E 394 MET cc_start: 0.6908 (tpt) cc_final: 0.6137 (tpt) REVERT: G 289 LYS cc_start: 0.8602 (OUTLIER) cc_final: 0.7899 (ptpt) REVERT: G 385 GLU cc_start: 0.7553 (tm-30) cc_final: 0.7343 (tp30) REVERT: I 197 MET cc_start: 0.8878 (mtm) cc_final: 0.8591 (mtm) REVERT: I 300 LEU cc_start: 0.7401 (OUTLIER) cc_final: 0.6928 (mp) REVERT: I 371 GLN cc_start: 0.6887 (mp10) cc_final: 0.6636 (mp10) REVERT: I 394 MET cc_start: 0.6960 (tpt) cc_final: 0.6661 (tpt) REVERT: K 198 MET cc_start: 0.8040 (mmm) cc_final: 0.7737 (mmm) REVERT: K 377 MET cc_start: 0.7804 (mtt) cc_final: 0.7575 (mtp) REVERT: M 84 GLN cc_start: 0.8031 (mt0) cc_final: 0.7769 (mt0) REVERT: M 263 ARG cc_start: 0.7562 (ttp80) cc_final: 0.7361 (ttp80) REVERT: O 345 GLU cc_start: 0.8066 (OUTLIER) cc_final: 0.7604 (mt-10) REVERT: Q 394 MET cc_start: 0.6663 (tpt) cc_final: 0.6126 (tpt) REVERT: S 87 TYR cc_start: 0.8384 (m-80) cc_final: 0.7895 (m-80) REVERT: U 144 GLU cc_start: 0.7122 (mp0) cc_final: 0.6142 (mm-30) REVERT: U 352 LYS cc_start: 0.8361 (mtmt) cc_final: 0.8104 (mtmm) REVERT: U 394 MET cc_start: 0.6841 (tpt) cc_final: 0.6422 (tpt) REVERT: W 198 MET cc_start: 0.8272 (mmm) cc_final: 0.7959 (mmm) REVERT: W 374 LYS cc_start: 0.8436 (mtpp) cc_final: 0.8029 (mtpt) REVERT: Y 352 LYS cc_start: 0.8046 (mtmt) cc_final: 0.7782 (mttt) REVERT: Y 382 LYS cc_start: 0.8429 (tptt) cc_final: 0.8149 (ttpt) REVERT: Y 394 MET cc_start: 0.6561 (tpt) cc_final: 0.6115 (tpt) REVERT: 0 256 GLN cc_start: 0.8477 (OUTLIER) cc_final: 0.7980 (mt0) REVERT: 0 377 MET cc_start: 0.7950 (mtt) cc_final: 0.7704 (mtt) REVERT: 4 132 ARG cc_start: 0.7158 (ptt90) cc_final: 0.6813 (ptp-170) REVERT: 4 197 MET cc_start: 0.8798 (mtm) cc_final: 0.8595 (mtm) REVERT: 4 359 GLU cc_start: 0.8010 (mt-10) cc_final: 0.7756 (mt-10) REVERT: 4 388 PHE cc_start: 0.8474 (t80) cc_final: 0.8231 (t80) REVERT: 6 315 GLN cc_start: 0.7543 (mt0) cc_final: 0.7116 (mm110) REVERT: 8 97 LYS cc_start: 0.8567 (OUTLIER) cc_final: 0.8282 (tttm) REVERT: 8 144 GLU cc_start: 0.7062 (mt-10) cc_final: 0.6452 (mm-30) REVERT: 8 221 MET cc_start: 0.8729 (ttp) cc_final: 0.8467 (ttm) REVERT: e 37 ARG cc_start: 0.8061 (OUTLIER) cc_final: 0.7359 (ttt-90) REVERT: e 137 MET cc_start: 0.3655 (mtm) cc_final: 0.3311 (mtp) REVERT: i 121 LEU cc_start: 0.7920 (OUTLIER) cc_final: 0.7665 (mp) REVERT: i 263 ARG cc_start: 0.7355 (ttp80) cc_final: 0.6858 (ptm160) REVERT: k 389 GLN cc_start: 0.8519 (tm-30) cc_final: 0.8264 (tm-30) REVERT: o 308 LEU cc_start: 0.8448 (mt) cc_final: 0.8221 (mt) REVERT: o 354 LEU cc_start: 0.8545 (OUTLIER) cc_final: 0.8338 (mm) REVERT: q 30 SER cc_start: 0.7853 (t) cc_final: 0.7636 (t) REVERT: u 394 MET cc_start: 0.6355 (mmt) cc_final: 0.6115 (mmt) REVERT: w 269 ARG cc_start: 0.7799 (ttp-170) cc_final: 0.7568 (ttm-80) REVERT: AA 110 LYS cc_start: 0.7879 (mtmt) cc_final: 0.7567 (mptt) REVERT: AA 354 LEU cc_start: 0.8400 (OUTLIER) cc_final: 0.8008 (mm) REVERT: AA 378 ASN cc_start: 0.7975 (t0) cc_final: 0.7585 (m-40) REVERT: AC 378 ASN cc_start: 0.7843 (t0) cc_final: 0.7567 (t0) REVERT: AE 354 LEU cc_start: 0.8337 (OUTLIER) cc_final: 0.8060 (mm) REVERT: AG 132 ARG cc_start: 0.7655 (ttp-110) cc_final: 0.7011 (ptp-110) REVERT: AG 309 GLU cc_start: 0.7706 (mt-10) cc_final: 0.7409 (mt-10) REVERT: AI 132 ARG cc_start: 0.7351 (ptp-110) cc_final: 0.6952 (mtp85) REVERT: AI 339 GLN cc_start: 0.8676 (OUTLIER) cc_final: 0.8352 (pm20) REVERT: AK 78 CYS cc_start: 0.8529 (t) cc_final: 0.7915 (m) REVERT: AM 137 MET cc_start: 0.3857 (mtp) cc_final: 0.3572 (mtp) REVERT: AO 78 CYS cc_start: 0.8580 (t) cc_final: 0.8182 (m) REVERT: AQ 58 GLN cc_start: 0.7943 (OUTLIER) cc_final: 0.7681 (mt0) REVERT: AS 132 ARG cc_start: 0.7027 (mtm-85) cc_final: 0.6714 (tmm160) REVERT: AU 61 GLU cc_start: 0.7998 (tm-30) cc_final: 0.7645 (tp30) REVERT: AU 221 MET cc_start: 0.8606 (ttt) cc_final: 0.8232 (ttm) REVERT: AU 275 ASN cc_start: 0.7241 (m-40) cc_final: 0.7034 (m-40) REVERT: AW 76 MET cc_start: 0.7805 (OUTLIER) cc_final: 0.7270 (mtp) REVERT: AW 354 LEU cc_start: 0.8240 (OUTLIER) cc_final: 0.7911 (mm) REVERT: AY 61 GLU cc_start: 0.7983 (tm-30) cc_final: 0.7781 (tt0) REVERT: AY 262 VAL cc_start: 0.8120 (t) cc_final: 0.7836 (p) REVERT: AY 371 GLN cc_start: 0.6295 (tp-100) cc_final: 0.6095 (tp-100) REVERT: A2 89 LEU cc_start: 0.7732 (OUTLIER) cc_final: 0.7516 (tp) REVERT: A2 354 LEU cc_start: 0.8393 (OUTLIER) cc_final: 0.8041 (mm) REVERT: A4 92 GLU cc_start: 0.7955 (mt-10) cc_final: 0.7743 (mt-10) REVERT: A4 174 ARG cc_start: 0.8263 (OUTLIER) cc_final: 0.7971 (mtm-85) REVERT: A4 363 LEU cc_start: 0.8015 (tp) cc_final: 0.7807 (tp) REVERT: A4 371 GLN cc_start: 0.6455 (tp-100) cc_final: 0.6183 (tt0) REVERT: A8 76 MET cc_start: 0.7494 (OUTLIER) cc_final: 0.6791 (mtp) REVERT: A8 132 ARG cc_start: 0.7672 (ptm-80) cc_final: 0.7411 (tmm160) REVERT: BA 110 LYS cc_start: 0.7770 (mtpt) cc_final: 0.7486 (mptt) REVERT: BA 401 ARG cc_start: 0.7671 (mpt-90) cc_final: 0.7247 (mtt180) outliers start: 323 outliers final: 233 residues processed: 1970 average time/residue: 1.3594 time to fit residues: 4589.4474 Evaluate side-chains 1889 residues out of total 15850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 252 poor density : 1637 time to evaluate : 11.730 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 ASP Chi-restraints excluded: chain A residue 133 THR Chi-restraints excluded: chain A residue 270 THR Chi-restraints excluded: chain A residue 329 SER Chi-restraints excluded: chain B residue 25 LEU Chi-restraints excluded: chain B residue 71 ASP Chi-restraints excluded: chain B residue 142 THR Chi-restraints excluded: chain B residue 194 VAL Chi-restraints excluded: chain B residue 229 ASP Chi-restraints excluded: chain B residue 292 GLU Chi-restraints excluded: chain B residue 372 GLU Chi-restraints excluded: chain B residue 382 LYS Chi-restraints excluded: chain E residue 31 VAL Chi-restraints excluded: chain E residue 71 ASP Chi-restraints excluded: chain E residue 194 VAL Chi-restraints excluded: chain E residue 264 LEU Chi-restraints excluded: chain E residue 300 LEU Chi-restraints excluded: chain E residue 352 LYS Chi-restraints excluded: chain G residue 71 ASP Chi-restraints excluded: chain G residue 194 VAL Chi-restraints excluded: chain G residue 209 LEU Chi-restraints excluded: chain G residue 289 LYS Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain I residue 99 LEU Chi-restraints excluded: chain I residue 144 GLU Chi-restraints excluded: chain I residue 262 VAL Chi-restraints excluded: chain I residue 264 LEU Chi-restraints excluded: chain I residue 300 LEU Chi-restraints excluded: chain K residue 46 VAL Chi-restraints excluded: chain K residue 369 ASP Chi-restraints excluded: chain M residue 47 ASN Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 144 GLU Chi-restraints excluded: chain M residue 155 SER Chi-restraints excluded: chain M residue 189 THR Chi-restraints excluded: chain M residue 396 THR Chi-restraints excluded: chain O residue 120 LEU Chi-restraints excluded: chain O residue 142 THR Chi-restraints excluded: chain O residue 262 VAL Chi-restraints excluded: chain O residue 284 LEU Chi-restraints excluded: chain O residue 286 SER Chi-restraints excluded: chain O residue 287 LEU Chi-restraints excluded: chain O residue 329 SER Chi-restraints excluded: chain O residue 345 GLU Chi-restraints excluded: chain Q residue 137 MET Chi-restraints excluded: chain Q residue 189 THR Chi-restraints excluded: chain Q residue 262 VAL Chi-restraints excluded: chain Q residue 286 SER Chi-restraints excluded: chain Q residue 329 SER Chi-restraints excluded: chain S residue 68 GLU Chi-restraints excluded: chain S residue 142 THR Chi-restraints excluded: chain S residue 284 LEU Chi-restraints excluded: chain S residue 286 SER Chi-restraints excluded: chain S residue 329 SER Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 89 LEU Chi-restraints excluded: chain U residue 142 THR Chi-restraints excluded: chain U residue 189 THR Chi-restraints excluded: chain U residue 262 VAL Chi-restraints excluded: chain U residue 287 LEU Chi-restraints excluded: chain U residue 345 GLU Chi-restraints excluded: chain U residue 364 ASP Chi-restraints excluded: chain U residue 396 THR Chi-restraints excluded: chain W residue 30 SER Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 89 LEU Chi-restraints excluded: chain W residue 121 LEU Chi-restraints excluded: chain W residue 142 THR Chi-restraints excluded: chain W residue 194 VAL Chi-restraints excluded: chain W residue 286 SER Chi-restraints excluded: chain W residue 329 SER Chi-restraints excluded: chain Y residue 68 GLU Chi-restraints excluded: chain Y residue 142 THR Chi-restraints excluded: chain Y residue 194 VAL Chi-restraints excluded: chain Y residue 364 ASP Chi-restraints excluded: chain Y residue 396 THR Chi-restraints excluded: chain Y residue 406 THR Chi-restraints excluded: chain 0 residue 89 LEU Chi-restraints excluded: chain 0 residue 99 LEU Chi-restraints excluded: chain 0 residue 137 MET Chi-restraints excluded: chain 0 residue 142 THR Chi-restraints excluded: chain 0 residue 194 VAL Chi-restraints excluded: chain 0 residue 256 GLN Chi-restraints excluded: chain 0 residue 262 VAL Chi-restraints excluded: chain 0 residue 329 SER Chi-restraints excluded: chain 0 residue 376 LEU Chi-restraints excluded: chain 2 residue 89 LEU Chi-restraints excluded: chain 2 residue 121 LEU Chi-restraints excluded: chain 2 residue 142 THR Chi-restraints excluded: chain 2 residue 262 VAL Chi-restraints excluded: chain 2 residue 289 LYS Chi-restraints excluded: chain 2 residue 339 GLN Chi-restraints excluded: chain 2 residue 406 THR Chi-restraints excluded: chain 4 residue 58 GLN Chi-restraints excluded: chain 4 residue 121 LEU Chi-restraints excluded: chain 4 residue 194 VAL Chi-restraints excluded: chain 4 residue 203 LEU Chi-restraints excluded: chain 4 residue 262 VAL Chi-restraints excluded: chain 4 residue 329 SER Chi-restraints excluded: chain 4 residue 339 GLN Chi-restraints excluded: chain 4 residue 369 ASP Chi-restraints excluded: chain 6 residue 89 LEU Chi-restraints excluded: chain 6 residue 130 ILE Chi-restraints excluded: chain 6 residue 194 VAL Chi-restraints excluded: chain 6 residue 399 LYS Chi-restraints excluded: chain 6 residue 406 THR Chi-restraints excluded: chain 8 residue 97 LYS Chi-restraints excluded: chain 8 residue 273 VAL Chi-restraints excluded: chain 8 residue 329 SER Chi-restraints excluded: chain a residue 47 ASN Chi-restraints excluded: chain a residue 406 THR Chi-restraints excluded: chain c residue 47 ASN Chi-restraints excluded: chain c residue 194 VAL Chi-restraints excluded: chain c residue 287 LEU Chi-restraints excluded: chain c residue 289 LYS Chi-restraints excluded: chain c residue 329 SER Chi-restraints excluded: chain c residue 406 THR Chi-restraints excluded: chain e residue 37 ARG Chi-restraints excluded: chain e residue 130 ILE Chi-restraints excluded: chain e residue 194 VAL Chi-restraints excluded: chain e residue 262 VAL Chi-restraints excluded: chain e residue 287 LEU Chi-restraints excluded: chain e residue 339 GLN Chi-restraints excluded: chain e residue 382 LYS Chi-restraints excluded: chain g residue 133 THR Chi-restraints excluded: chain g residue 194 VAL Chi-restraints excluded: chain g residue 284 LEU Chi-restraints excluded: chain g residue 287 LEU Chi-restraints excluded: chain g residue 289 LYS Chi-restraints excluded: chain g residue 329 SER Chi-restraints excluded: chain g residue 406 THR Chi-restraints excluded: chain i residue 89 LEU Chi-restraints excluded: chain i residue 121 LEU Chi-restraints excluded: chain i residue 134 LEU Chi-restraints excluded: chain i residue 406 THR Chi-restraints excluded: chain k residue 133 THR Chi-restraints excluded: chain k residue 270 THR Chi-restraints excluded: chain k residue 273 VAL Chi-restraints excluded: chain k residue 329 SER Chi-restraints excluded: chain k residue 354 LEU Chi-restraints excluded: chain k residue 406 THR Chi-restraints excluded: chain m residue 165 GLU Chi-restraints excluded: chain m residue 262 VAL Chi-restraints excluded: chain m residue 406 THR Chi-restraints excluded: chain o residue 47 ASN Chi-restraints excluded: chain o residue 68 GLU Chi-restraints excluded: chain o residue 89 LEU Chi-restraints excluded: chain o residue 97 LYS Chi-restraints excluded: chain o residue 133 THR Chi-restraints excluded: chain o residue 354 LEU Chi-restraints excluded: chain q residue 284 LEU Chi-restraints excluded: chain q residue 308 LEU Chi-restraints excluded: chain q residue 329 SER Chi-restraints excluded: chain q residue 401 ARG Chi-restraints excluded: chain s residue 372 GLU Chi-restraints excluded: chain u residue 47 ASN Chi-restraints excluded: chain u residue 144 GLU Chi-restraints excluded: chain u residue 308 LEU Chi-restraints excluded: chain w residue 47 ASN Chi-restraints excluded: chain w residue 76 MET Chi-restraints excluded: chain w residue 89 LEU Chi-restraints excluded: chain w residue 165 GLU Chi-restraints excluded: chain w residue 336 VAL Chi-restraints excluded: chain w residue 372 GLU Chi-restraints excluded: chain y residue 39 ARG Chi-restraints excluded: chain y residue 133 THR Chi-restraints excluded: chain y residue 284 LEU Chi-restraints excluded: chain y residue 308 LEU Chi-restraints excluded: chain y residue 329 SER Chi-restraints excluded: chain y residue 406 THR Chi-restraints excluded: chain AA residue 47 ASN Chi-restraints excluded: chain AA residue 76 MET Chi-restraints excluded: chain AA residue 354 LEU Chi-restraints excluded: chain AA residue 372 GLU Chi-restraints excluded: chain AC residue 308 LEU Chi-restraints excluded: chain AC residue 329 SER Chi-restraints excluded: chain AC residue 376 LEU Chi-restraints excluded: chain AE residue 177 GLN Chi-restraints excluded: chain AE residue 336 VAL Chi-restraints excluded: chain AE residue 354 LEU Chi-restraints excluded: chain AE residue 406 THR Chi-restraints excluded: chain AG residue 308 LEU Chi-restraints excluded: chain AG residue 329 SER Chi-restraints excluded: chain AI residue 47 ASN Chi-restraints excluded: chain AI residue 339 GLN Chi-restraints excluded: chain AI residue 372 GLU Chi-restraints excluded: chain AI residue 406 THR Chi-restraints excluded: chain AK residue 76 MET Chi-restraints excluded: chain AK residue 308 LEU Chi-restraints excluded: chain AK residue 329 SER Chi-restraints excluded: chain AK residue 406 THR Chi-restraints excluded: chain AM residue 111 ARG Chi-restraints excluded: chain AM residue 114 VAL Chi-restraints excluded: chain AM residue 406 THR Chi-restraints excluded: chain AO residue 114 VAL Chi-restraints excluded: chain AO residue 207 ASN Chi-restraints excluded: chain AO residue 219 MET Chi-restraints excluded: chain AO residue 308 LEU Chi-restraints excluded: chain AO residue 329 SER Chi-restraints excluded: chain AO residue 406 THR Chi-restraints excluded: chain AQ residue 58 GLN Chi-restraints excluded: chain AQ residue 64 VAL Chi-restraints excluded: chain AQ residue 79 LEU Chi-restraints excluded: chain AQ residue 114 VAL Chi-restraints excluded: chain AQ residue 273 VAL Chi-restraints excluded: chain AQ residue 406 THR Chi-restraints excluded: chain AS residue 64 VAL Chi-restraints excluded: chain AS residue 114 VAL Chi-restraints excluded: chain AS residue 137 MET Chi-restraints excluded: chain AS residue 207 ASN Chi-restraints excluded: chain AS residue 263 ARG Chi-restraints excluded: chain AS residue 406 THR Chi-restraints excluded: chain AU residue 114 VAL Chi-restraints excluded: chain AU residue 169 LEU Chi-restraints excluded: chain AU residue 336 VAL Chi-restraints excluded: chain AU residue 406 THR Chi-restraints excluded: chain AW residue 76 MET Chi-restraints excluded: chain AW residue 114 VAL Chi-restraints excluded: chain AW residue 354 LEU Chi-restraints excluded: chain AY residue 64 VAL Chi-restraints excluded: chain AY residue 89 LEU Chi-restraints excluded: chain AY residue 114 VAL Chi-restraints excluded: chain AY residue 169 LEU Chi-restraints excluded: chain AY residue 299 LEU Chi-restraints excluded: chain A0 residue 76 MET Chi-restraints excluded: chain A0 residue 114 VAL Chi-restraints excluded: chain A0 residue 377 MET Chi-restraints excluded: chain A2 residue 64 VAL Chi-restraints excluded: chain A2 residue 79 LEU Chi-restraints excluded: chain A2 residue 89 LEU Chi-restraints excluded: chain A2 residue 114 VAL Chi-restraints excluded: chain A2 residue 169 LEU Chi-restraints excluded: chain A2 residue 170 GLU Chi-restraints excluded: chain A2 residue 199 VAL Chi-restraints excluded: chain A2 residue 336 VAL Chi-restraints excluded: chain A2 residue 354 LEU Chi-restraints excluded: chain A2 residue 377 MET Chi-restraints excluded: chain A4 residue 114 VAL Chi-restraints excluded: chain A4 residue 165 GLU Chi-restraints excluded: chain A4 residue 174 ARG Chi-restraints excluded: chain A4 residue 355 GLN Chi-restraints excluded: chain A6 residue 33 GLN Chi-restraints excluded: chain A6 residue 64 VAL Chi-restraints excluded: chain A6 residue 114 VAL Chi-restraints excluded: chain A8 residue 76 MET Chi-restraints excluded: chain A8 residue 89 LEU Chi-restraints excluded: chain A8 residue 114 VAL Chi-restraints excluded: chain BA residue 64 VAL Chi-restraints excluded: chain BA residue 114 VAL Chi-restraints excluded: chain BA residue 121 LEU Chi-restraints excluded: chain BA residue 134 LEU Chi-restraints excluded: chain BA residue 137 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1850 random chunks: chunk 1103 optimal weight: 4.9990 chunk 712 optimal weight: 20.0000 chunk 1064 optimal weight: 10.0000 chunk 537 optimal weight: 10.0000 chunk 350 optimal weight: 9.9990 chunk 345 optimal weight: 3.9990 chunk 1133 optimal weight: 9.9990 chunk 1214 optimal weight: 7.9990 chunk 881 optimal weight: 10.0000 chunk 166 optimal weight: 0.9980 chunk 1401 optimal weight: 10.0000 overall best weight: 5.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 38 GLN ** G 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 365 HIS ** K 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 182 GLN M 207 ASN M 310 HIS O 207 ASN ** Q 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 310 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 58 GLN ** W 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 58 GLN 2 310 HIS 6 38 GLN 6 355 GLN a 234 ASN a 310 HIS a 355 GLN c 207 ASN c 310 HIS e 177 GLN g 310 HIS ** q 310 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** y 310 HIS AA 84 GLN AE 234 ASN AI 381 GLN ** AK 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 341 GLN A2 327 HIS ** A6 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 253 HIS A8 310 HIS ** BA 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 228 ASN Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8179 moved from start: 0.9270 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.063 159450 Z= 0.343 Angle : 0.569 8.946 216100 Z= 0.302 Chirality : 0.041 0.196 24750 Planarity : 0.004 0.049 26650 Dihedral : 9.907 87.346 23600 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 7.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.35 % Favored : 98.65 % Rotamer: Outliers : 2.13 % Allowed : 13.62 % Favored : 84.26 % 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: 1.16 (0.06), residues: 18650 helix: 1.50 (0.05), residues: 12100 sheet: -1.71 (0.16), residues: 600 loop : -0.40 (0.08), residues: 5950 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP 0 191 HIS 0.010 0.001 HIS c 310 PHE 0.031 0.002 PHE y 388 TYR 0.015 0.002 TYR 2 44 ARG 0.008 0.001 ARG B 37 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37300 Ramachandran restraints generated. 18650 Oldfield, 0 Emsley, 18650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37300 Ramachandran restraints generated. 18650 Oldfield, 0 Emsley, 18650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2030 residues out of total 15850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 337 poor density : 1693 time to evaluate : 13.483 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: B 75 LEU cc_start: 0.8479 (tt) cc_final: 0.8264 (tp) REVERT: B 131 LYS cc_start: 0.7559 (pttt) cc_final: 0.7298 (pttp) REVERT: B 370 ASP cc_start: 0.6960 (t0) cc_final: 0.6679 (t0) REVERT: E 264 LEU cc_start: 0.9122 (OUTLIER) cc_final: 0.8561 (tt) REVERT: E 382 LYS cc_start: 0.8530 (tptt) cc_final: 0.8107 (ttmt) REVERT: E 394 MET cc_start: 0.6847 (tpt) cc_final: 0.6118 (tpt) REVERT: G 289 LYS cc_start: 0.8597 (OUTLIER) cc_final: 0.7690 (ptpt) REVERT: I 144 GLU cc_start: 0.7516 (OUTLIER) cc_final: 0.6920 (mm-30) REVERT: I 197 MET cc_start: 0.8923 (mtm) cc_final: 0.8618 (mtm) REVERT: I 300 LEU cc_start: 0.7487 (OUTLIER) cc_final: 0.6994 (mp) REVERT: I 394 MET cc_start: 0.7061 (tpt) cc_final: 0.6807 (tpt) REVERT: K 198 MET cc_start: 0.8130 (mmm) cc_final: 0.7835 (mmm) REVERT: K 377 MET cc_start: 0.7835 (mtt) cc_final: 0.7599 (mtp) REVERT: M 263 ARG cc_start: 0.7609 (ttp80) cc_final: 0.7384 (ttp80) REVERT: O 345 GLU cc_start: 0.8060 (OUTLIER) cc_final: 0.7472 (mt-10) REVERT: Q 394 MET cc_start: 0.6700 (tpt) cc_final: 0.6167 (tpt) REVERT: U 144 GLU cc_start: 0.7218 (mp0) cc_final: 0.6252 (mm-30) REVERT: U 352 LYS cc_start: 0.8407 (mtmt) cc_final: 0.8190 (mtmm) REVERT: U 394 MET cc_start: 0.6902 (tpt) cc_final: 0.6510 (tpt) REVERT: W 198 MET cc_start: 0.8376 (mmm) cc_final: 0.8093 (mmm) REVERT: W 374 LYS cc_start: 0.8487 (mtpp) cc_final: 0.8075 (mtpp) REVERT: Y 204 MET cc_start: 0.8255 (mmm) cc_final: 0.8036 (mmm) REVERT: Y 352 LYS cc_start: 0.8085 (mtmt) cc_final: 0.7850 (mttt) REVERT: Y 382 LYS cc_start: 0.8421 (tptt) cc_final: 0.8143 (ttpt) REVERT: Y 394 MET cc_start: 0.6600 (tpt) cc_final: 0.6160 (tpt) REVERT: 0 377 MET cc_start: 0.8014 (mtt) cc_final: 0.7774 (mtt) REVERT: 4 76 MET cc_start: 0.7867 (mtm) cc_final: 0.7395 (mtp) REVERT: 4 132 ARG cc_start: 0.7176 (ptt90) cc_final: 0.6813 (ptp-170) REVERT: 4 197 MET cc_start: 0.8850 (mtm) cc_final: 0.8630 (mtm) REVERT: 4 359 GLU cc_start: 0.8002 (mt-10) cc_final: 0.7741 (mt-10) REVERT: 4 388 PHE cc_start: 0.8503 (t80) cc_final: 0.8238 (t80) REVERT: 8 144 GLU cc_start: 0.7108 (mt-10) cc_final: 0.6393 (mm-30) REVERT: 8 221 MET cc_start: 0.8764 (ttp) cc_final: 0.8551 (ttm) REVERT: a 354 LEU cc_start: 0.8365 (mt) cc_final: 0.8013 (mp) REVERT: e 37 ARG cc_start: 0.8171 (OUTLIER) cc_final: 0.7353 (ttt-90) REVERT: e 137 MET cc_start: 0.3687 (mtm) cc_final: 0.3341 (mtp) REVERT: i 121 LEU cc_start: 0.7993 (OUTLIER) cc_final: 0.7777 (mp) REVERT: i 263 ARG cc_start: 0.7392 (ttp80) cc_final: 0.6932 (ptm160) REVERT: k 389 GLN cc_start: 0.8542 (tm-30) cc_final: 0.8266 (tm-30) REVERT: o 308 LEU cc_start: 0.8523 (mt) cc_final: 0.8273 (mt) REVERT: o 340 TYR cc_start: 0.8431 (m-80) cc_final: 0.8214 (m-80) REVERT: o 354 LEU cc_start: 0.8561 (OUTLIER) cc_final: 0.8332 (mm) REVERT: q 30 SER cc_start: 0.7864 (t) cc_final: 0.7654 (t) REVERT: u 394 MET cc_start: 0.6394 (mmt) cc_final: 0.6140 (mmt) REVERT: AA 110 LYS cc_start: 0.7961 (mtmt) cc_final: 0.7613 (mptt) REVERT: AA 354 LEU cc_start: 0.8430 (OUTLIER) cc_final: 0.8030 (mm) REVERT: AA 378 ASN cc_start: 0.8007 (t0) cc_final: 0.7622 (m-40) REVERT: AE 354 LEU cc_start: 0.8349 (OUTLIER) cc_final: 0.8082 (mm) REVERT: AG 132 ARG cc_start: 0.7698 (ttp-110) cc_final: 0.7044 (ptp-110) REVERT: AG 309 GLU cc_start: 0.7786 (mt-10) cc_final: 0.7496 (mt-10) REVERT: AI 132 ARG cc_start: 0.7431 (ptp-110) cc_final: 0.7052 (mtp85) REVERT: AI 339 GLN cc_start: 0.8803 (OUTLIER) cc_final: 0.8495 (pm20) REVERT: AI 359 GLU cc_start: 0.7526 (mt-10) cc_final: 0.7231 (mt-10) REVERT: AK 78 CYS cc_start: 0.8539 (t) cc_final: 0.7885 (m) REVERT: AM 137 MET cc_start: 0.3636 (mtp) cc_final: 0.3422 (mtp) REVERT: AO 78 CYS cc_start: 0.8586 (t) cc_final: 0.8166 (m) REVERT: AU 61 GLU cc_start: 0.7962 (tm-30) cc_final: 0.7625 (tp30) REVERT: AU 221 MET cc_start: 0.8649 (ttt) cc_final: 0.8271 (ttm) REVERT: AU 273 VAL cc_start: 0.8199 (OUTLIER) cc_final: 0.7990 (t) REVERT: AU 354 LEU cc_start: 0.8338 (OUTLIER) cc_final: 0.7878 (mm) REVERT: AW 76 MET cc_start: 0.7855 (OUTLIER) cc_final: 0.7383 (mtp) REVERT: AW 354 LEU cc_start: 0.8284 (OUTLIER) cc_final: 0.7950 (mm) REVERT: AY 61 GLU cc_start: 0.8002 (tm-30) cc_final: 0.7794 (tt0) REVERT: AY 371 GLN cc_start: 0.6281 (tp-100) cc_final: 0.6066 (tp-100) REVERT: A2 89 LEU cc_start: 0.7690 (OUTLIER) cc_final: 0.7470 (tp) REVERT: A2 109 LYS cc_start: 0.7933 (OUTLIER) cc_final: 0.7706 (mttm) REVERT: A2 354 LEU cc_start: 0.8452 (OUTLIER) cc_final: 0.8112 (mm) REVERT: A4 174 ARG cc_start: 0.8222 (OUTLIER) cc_final: 0.7945 (ttp80) REVERT: A6 33 GLN cc_start: 0.6521 (OUTLIER) cc_final: 0.5750 (mp10) REVERT: A8 76 MET cc_start: 0.7611 (OUTLIER) cc_final: 0.7011 (mtp) REVERT: A8 132 ARG cc_start: 0.7688 (ptm-80) cc_final: 0.7430 (tmm160) REVERT: BA 110 LYS cc_start: 0.7853 (mtpt) cc_final: 0.7449 (mptt) outliers start: 337 outliers final: 264 residues processed: 1940 average time/residue: 1.2862 time to fit residues: 4308.2041 Evaluate side-chains 1902 residues out of total 15850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 285 poor density : 1617 time to evaluate : 13.314 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 ASP Chi-restraints excluded: chain A residue 133 THR Chi-restraints excluded: chain A residue 270 THR Chi-restraints excluded: chain A residue 329 SER Chi-restraints excluded: chain B residue 25 LEU Chi-restraints excluded: chain B residue 71 ASP Chi-restraints excluded: chain B residue 89 LEU Chi-restraints excluded: chain B residue 229 ASP Chi-restraints excluded: chain B residue 292 GLU Chi-restraints excluded: chain B residue 372 GLU Chi-restraints excluded: chain B residue 382 LYS Chi-restraints excluded: chain E residue 31 VAL Chi-restraints excluded: chain E residue 71 ASP Chi-restraints excluded: chain E residue 76 MET Chi-restraints excluded: chain E residue 194 VAL Chi-restraints excluded: chain E residue 264 LEU Chi-restraints excluded: chain E residue 300 LEU Chi-restraints excluded: chain G residue 71 ASP Chi-restraints excluded: chain G residue 194 VAL Chi-restraints excluded: chain G residue 209 LEU Chi-restraints excluded: chain G residue 286 SER Chi-restraints excluded: chain G residue 289 LYS Chi-restraints excluded: chain G residue 305 VAL Chi-restraints excluded: chain I residue 43 VAL Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain I residue 99 LEU Chi-restraints excluded: chain I residue 144 GLU Chi-restraints excluded: chain I residue 194 VAL Chi-restraints excluded: chain I residue 264 LEU Chi-restraints excluded: chain I residue 300 LEU Chi-restraints excluded: chain K residue 46 VAL Chi-restraints excluded: chain K residue 369 ASP Chi-restraints excluded: chain M residue 144 GLU Chi-restraints excluded: chain M residue 155 SER Chi-restraints excluded: chain M residue 189 THR Chi-restraints excluded: chain M residue 286 SER Chi-restraints excluded: chain M residue 396 THR Chi-restraints excluded: chain O residue 120 LEU Chi-restraints excluded: chain O residue 142 THR Chi-restraints excluded: chain O residue 262 VAL Chi-restraints excluded: chain O residue 284 LEU Chi-restraints excluded: chain O residue 286 SER Chi-restraints excluded: chain O residue 329 SER Chi-restraints excluded: chain O residue 345 GLU Chi-restraints excluded: chain O residue 396 THR Chi-restraints excluded: chain Q residue 137 MET Chi-restraints excluded: chain Q residue 189 THR Chi-restraints excluded: chain Q residue 262 VAL Chi-restraints excluded: chain Q residue 286 SER Chi-restraints excluded: chain Q residue 329 SER Chi-restraints excluded: chain S residue 68 GLU Chi-restraints excluded: chain S residue 89 LEU Chi-restraints excluded: chain S residue 142 THR Chi-restraints excluded: chain S residue 284 LEU Chi-restraints excluded: chain S residue 286 SER Chi-restraints excluded: chain S residue 329 SER Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 89 LEU Chi-restraints excluded: chain U residue 121 LEU Chi-restraints excluded: chain U residue 142 THR Chi-restraints excluded: chain U residue 189 THR Chi-restraints excluded: chain U residue 194 VAL Chi-restraints excluded: chain U residue 262 VAL Chi-restraints excluded: chain U residue 345 GLU Chi-restraints excluded: chain U residue 364 ASP Chi-restraints excluded: chain U residue 396 THR Chi-restraints excluded: chain W residue 30 SER Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 89 LEU Chi-restraints excluded: chain W residue 142 THR Chi-restraints excluded: chain W residue 194 VAL Chi-restraints excluded: chain W residue 286 SER Chi-restraints excluded: chain W residue 329 SER Chi-restraints excluded: chain W residue 396 THR Chi-restraints excluded: chain Y residue 68 GLU Chi-restraints excluded: chain Y residue 121 LEU Chi-restraints excluded: chain Y residue 142 THR Chi-restraints excluded: chain Y residue 194 VAL Chi-restraints excluded: chain Y residue 336 VAL Chi-restraints excluded: chain Y residue 364 ASP Chi-restraints excluded: chain Y residue 396 THR Chi-restraints excluded: chain Y residue 406 THR Chi-restraints excluded: chain 0 residue 89 LEU Chi-restraints excluded: chain 0 residue 99 LEU Chi-restraints excluded: chain 0 residue 137 MET Chi-restraints excluded: chain 0 residue 142 THR Chi-restraints excluded: chain 0 residue 194 VAL Chi-restraints excluded: chain 0 residue 256 GLN Chi-restraints excluded: chain 0 residue 262 VAL Chi-restraints excluded: chain 0 residue 329 SER Chi-restraints excluded: chain 0 residue 376 LEU Chi-restraints excluded: chain 2 residue 89 LEU Chi-restraints excluded: chain 2 residue 121 LEU Chi-restraints excluded: chain 2 residue 142 THR Chi-restraints excluded: chain 2 residue 262 VAL Chi-restraints excluded: chain 2 residue 289 LYS Chi-restraints excluded: chain 2 residue 336 VAL Chi-restraints excluded: chain 2 residue 339 GLN Chi-restraints excluded: chain 2 residue 406 THR Chi-restraints excluded: chain 4 residue 58 GLN Chi-restraints excluded: chain 4 residue 121 LEU Chi-restraints excluded: chain 4 residue 194 VAL Chi-restraints excluded: chain 4 residue 203 LEU Chi-restraints excluded: chain 4 residue 262 VAL Chi-restraints excluded: chain 4 residue 329 SER Chi-restraints excluded: chain 4 residue 339 GLN Chi-restraints excluded: chain 4 residue 369 ASP Chi-restraints excluded: chain 6 residue 89 LEU Chi-restraints excluded: chain 6 residue 108 VAL Chi-restraints excluded: chain 6 residue 130 ILE Chi-restraints excluded: chain 6 residue 142 THR Chi-restraints excluded: chain 6 residue 194 VAL Chi-restraints excluded: chain 6 residue 221 MET Chi-restraints excluded: chain 6 residue 262 VAL Chi-restraints excluded: chain 6 residue 364 ASP Chi-restraints excluded: chain 6 residue 399 LYS Chi-restraints excluded: chain 6 residue 406 THR Chi-restraints excluded: chain 8 residue 273 VAL Chi-restraints excluded: chain 8 residue 329 SER Chi-restraints excluded: chain a residue 292 GLU Chi-restraints excluded: chain a residue 406 THR Chi-restraints excluded: chain c residue 47 ASN Chi-restraints excluded: chain c residue 134 LEU Chi-restraints excluded: chain c residue 194 VAL Chi-restraints excluded: chain c residue 270 THR Chi-restraints excluded: chain c residue 287 LEU Chi-restraints excluded: chain c residue 329 SER Chi-restraints excluded: chain c residue 406 THR Chi-restraints excluded: chain e residue 37 ARG Chi-restraints excluded: chain e residue 130 ILE Chi-restraints excluded: chain e residue 194 VAL Chi-restraints excluded: chain e residue 262 VAL Chi-restraints excluded: chain e residue 287 LEU Chi-restraints excluded: chain e residue 339 GLN Chi-restraints excluded: chain e residue 382 LYS Chi-restraints excluded: chain g residue 133 THR Chi-restraints excluded: chain g residue 194 VAL Chi-restraints excluded: chain g residue 270 THR Chi-restraints excluded: chain g residue 284 LEU Chi-restraints excluded: chain g residue 287 LEU Chi-restraints excluded: chain g residue 289 LYS Chi-restraints excluded: chain g residue 329 SER Chi-restraints excluded: chain g residue 406 THR Chi-restraints excluded: chain i residue 40 VAL Chi-restraints excluded: chain i residue 89 LEU Chi-restraints excluded: chain i residue 121 LEU Chi-restraints excluded: chain i residue 133 THR Chi-restraints excluded: chain i residue 134 LEU Chi-restraints excluded: chain i residue 369 ASP Chi-restraints excluded: chain i residue 406 THR Chi-restraints excluded: chain k residue 76 MET Chi-restraints excluded: chain k residue 133 THR Chi-restraints excluded: chain k residue 270 THR Chi-restraints excluded: chain k residue 273 VAL Chi-restraints excluded: chain k residue 329 SER Chi-restraints excluded: chain k residue 354 LEU Chi-restraints excluded: chain k residue 406 THR Chi-restraints excluded: chain m residue 165 GLU Chi-restraints excluded: chain m residue 262 VAL Chi-restraints excluded: chain m residue 406 THR Chi-restraints excluded: chain o residue 47 ASN Chi-restraints excluded: chain o residue 68 GLU Chi-restraints excluded: chain o residue 89 LEU Chi-restraints excluded: chain o residue 97 LYS Chi-restraints excluded: chain o residue 133 THR Chi-restraints excluded: chain o residue 354 LEU Chi-restraints excluded: chain q residue 76 MET Chi-restraints excluded: chain q residue 284 LEU Chi-restraints excluded: chain q residue 308 LEU Chi-restraints excluded: chain q residue 329 SER Chi-restraints excluded: chain q residue 401 ARG Chi-restraints excluded: chain s residue 372 GLU Chi-restraints excluded: chain u residue 47 ASN Chi-restraints excluded: chain u residue 144 GLU Chi-restraints excluded: chain u residue 308 LEU Chi-restraints excluded: chain w residue 47 ASN Chi-restraints excluded: chain w residue 76 MET Chi-restraints excluded: chain w residue 89 LEU Chi-restraints excluded: chain w residue 165 GLU Chi-restraints excluded: chain w residue 336 VAL Chi-restraints excluded: chain w residue 372 GLU Chi-restraints excluded: chain y residue 39 ARG Chi-restraints excluded: chain y residue 133 THR Chi-restraints excluded: chain y residue 284 LEU Chi-restraints excluded: chain y residue 308 LEU Chi-restraints excluded: chain y residue 329 SER Chi-restraints excluded: chain y residue 336 VAL Chi-restraints excluded: chain y residue 406 THR Chi-restraints excluded: chain AA residue 47 ASN Chi-restraints excluded: chain AA residue 76 MET Chi-restraints excluded: chain AA residue 133 THR Chi-restraints excluded: chain AA residue 354 LEU Chi-restraints excluded: chain AA residue 372 GLU Chi-restraints excluded: chain AC residue 133 THR Chi-restraints excluded: chain AC residue 274 LYS Chi-restraints excluded: chain AC residue 308 LEU Chi-restraints excluded: chain AC residue 329 SER Chi-restraints excluded: chain AC residue 376 LEU Chi-restraints excluded: chain AE residue 177 GLN Chi-restraints excluded: chain AE residue 336 VAL Chi-restraints excluded: chain AE residue 354 LEU Chi-restraints excluded: chain AE residue 406 THR Chi-restraints excluded: chain AG residue 308 LEU Chi-restraints excluded: chain AG residue 329 SER Chi-restraints excluded: chain AI residue 88 LYS Chi-restraints excluded: chain AI residue 339 GLN Chi-restraints excluded: chain AI residue 372 GLU Chi-restraints excluded: chain AI residue 406 THR Chi-restraints excluded: chain AK residue 76 MET Chi-restraints excluded: chain AK residue 184 LEU Chi-restraints excluded: chain AK residue 308 LEU Chi-restraints excluded: chain AK residue 329 SER Chi-restraints excluded: chain AK residue 406 THR Chi-restraints excluded: chain AM residue 111 ARG Chi-restraints excluded: chain AM residue 114 VAL Chi-restraints excluded: chain AM residue 406 THR Chi-restraints excluded: chain AO residue 114 VAL Chi-restraints excluded: chain AO residue 207 ASN Chi-restraints excluded: chain AO residue 219 MET Chi-restraints excluded: chain AO residue 308 LEU Chi-restraints excluded: chain AO residue 329 SER Chi-restraints excluded: chain AO residue 406 THR Chi-restraints excluded: chain AQ residue 64 VAL Chi-restraints excluded: chain AQ residue 79 LEU Chi-restraints excluded: chain AQ residue 89 LEU Chi-restraints excluded: chain AQ residue 114 VAL Chi-restraints excluded: chain AQ residue 273 VAL Chi-restraints excluded: chain AQ residue 406 THR Chi-restraints excluded: chain AS residue 64 VAL Chi-restraints excluded: chain AS residue 114 VAL Chi-restraints excluded: chain AS residue 207 ASN Chi-restraints excluded: chain AS residue 263 ARG Chi-restraints excluded: chain AS residue 406 THR Chi-restraints excluded: chain AU residue 64 VAL Chi-restraints excluded: chain AU residue 114 VAL Chi-restraints excluded: chain AU residue 169 LEU Chi-restraints excluded: chain AU residue 185 ILE Chi-restraints excluded: chain AU residue 273 VAL Chi-restraints excluded: chain AU residue 336 VAL Chi-restraints excluded: chain AU residue 354 LEU Chi-restraints excluded: chain AU residue 406 THR Chi-restraints excluded: chain AW residue 76 MET Chi-restraints excluded: chain AW residue 114 VAL Chi-restraints excluded: chain AW residue 354 LEU Chi-restraints excluded: chain AY residue 64 VAL Chi-restraints excluded: chain AY residue 89 LEU Chi-restraints excluded: chain AY residue 114 VAL Chi-restraints excluded: chain AY residue 169 LEU Chi-restraints excluded: chain AY residue 197 MET Chi-restraints excluded: chain AY residue 299 LEU Chi-restraints excluded: chain A0 residue 64 VAL Chi-restraints excluded: chain A0 residue 76 MET Chi-restraints excluded: chain A0 residue 114 VAL Chi-restraints excluded: chain A0 residue 329 SER Chi-restraints excluded: chain A0 residue 377 MET Chi-restraints excluded: chain A2 residue 64 VAL Chi-restraints excluded: chain A2 residue 79 LEU Chi-restraints excluded: chain A2 residue 89 LEU Chi-restraints excluded: chain A2 residue 109 LYS Chi-restraints excluded: chain A2 residue 114 VAL Chi-restraints excluded: chain A2 residue 169 LEU Chi-restraints excluded: chain A2 residue 170 GLU Chi-restraints excluded: chain A2 residue 199 VAL Chi-restraints excluded: chain A2 residue 336 VAL Chi-restraints excluded: chain A2 residue 354 LEU Chi-restraints excluded: chain A2 residue 377 MET Chi-restraints excluded: chain A4 residue 114 VAL Chi-restraints excluded: chain A4 residue 165 GLU Chi-restraints excluded: chain A4 residue 174 ARG Chi-restraints excluded: chain A4 residue 176 ILE Chi-restraints excluded: chain A4 residue 251 LEU Chi-restraints excluded: chain A6 residue 33 GLN Chi-restraints excluded: chain A6 residue 64 VAL Chi-restraints excluded: chain A6 residue 89 LEU Chi-restraints excluded: chain A6 residue 114 VAL Chi-restraints excluded: chain A6 residue 375 ILE Chi-restraints excluded: chain A8 residue 76 MET Chi-restraints excluded: chain A8 residue 89 LEU Chi-restraints excluded: chain A8 residue 114 VAL Chi-restraints excluded: chain BA residue 64 VAL Chi-restraints excluded: chain BA residue 114 VAL Chi-restraints excluded: chain BA residue 121 LEU Chi-restraints excluded: chain BA residue 134 LEU Chi-restraints excluded: chain BA residue 137 MET Chi-restraints excluded: chain BA residue 251 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1850 random chunks: chunk 1622 optimal weight: 4.9990 chunk 1708 optimal weight: 10.0000 chunk 1558 optimal weight: 2.9990 chunk 1661 optimal weight: 20.0000 chunk 1707 optimal weight: 2.9990 chunk 1000 optimal weight: 7.9990 chunk 723 optimal weight: 0.9990 chunk 1304 optimal weight: 10.0000 chunk 509 optimal weight: 5.9990 chunk 1501 optimal weight: 5.9990 chunk 1571 optimal weight: 6.9990 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** G 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 182 GLN M 207 ASN M 310 HIS O 38 GLN O 207 ASN ** Q 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 58 GLN a 355 GLN c 207 ASN g 310 HIS i 38 GLN ** q 310 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 381 GLN ** AK 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 371 GLN ** AM 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 220 HIS AY 341 GLN A0 327 HIS A6 33 GLN ** BA 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 315 GLN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8148 moved from start: 0.9318 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 159450 Z= 0.240 Angle : 0.501 9.745 216100 Z= 0.269 Chirality : 0.038 0.172 24750 Planarity : 0.004 0.040 26650 Dihedral : 9.962 89.267 23600 Min Nonbonded Distance : 2.086 Molprobity Statistics. All-atom Clashscore : 7.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.21 % Favored : 98.79 % Rotamer: Outliers : 1.94 % Allowed : 13.96 % Favored : 84.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.35 (0.06), residues: 18650 helix: 1.74 (0.05), residues: 12150 sheet: -1.58 (0.13), residues: 1100 loop : -0.44 (0.09), residues: 5400 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP 0 191 HIS 0.007 0.001 HIS g 310 PHE 0.038 0.002 PHE y 388 TYR 0.016 0.001 TYRBA 87 ARG 0.008 0.000 ARGAO 263 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37300 Ramachandran restraints generated. 18650 Oldfield, 0 Emsley, 18650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37300 Ramachandran restraints generated. 18650 Oldfield, 0 Emsley, 18650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1981 residues out of total 15850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 307 poor density : 1674 time to evaluate : 13.372 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: B 75 LEU cc_start: 0.8369 (tt) cc_final: 0.8139 (tp) REVERT: B 131 LYS cc_start: 0.7348 (pttt) cc_final: 0.7087 (pttp) REVERT: E 264 LEU cc_start: 0.9089 (OUTLIER) cc_final: 0.8609 (tt) REVERT: E 382 LYS cc_start: 0.8521 (tptt) cc_final: 0.8103 (ttmt) REVERT: E 394 MET cc_start: 0.6753 (tpt) cc_final: 0.6013 (tpt) REVERT: G 289 LYS cc_start: 0.8588 (OUTLIER) cc_final: 0.7827 (ptpt) REVERT: I 144 GLU cc_start: 0.7425 (OUTLIER) cc_final: 0.6887 (mm-30) REVERT: I 197 MET cc_start: 0.8879 (mtm) cc_final: 0.8652 (mtm) REVERT: I 300 LEU cc_start: 0.7376 (OUTLIER) cc_final: 0.6943 (mp) REVERT: I 371 GLN cc_start: 0.6974 (mp10) cc_final: 0.6740 (mp10) REVERT: I 394 MET cc_start: 0.6980 (tpt) cc_final: 0.6693 (tpt) REVERT: K 198 MET cc_start: 0.8047 (mmm) cc_final: 0.7774 (mmm) REVERT: K 377 MET cc_start: 0.7803 (mtt) cc_final: 0.7575 (mtp) REVERT: M 219 MET cc_start: 0.8503 (ttm) cc_final: 0.8239 (mtp) REVERT: O 345 GLU cc_start: 0.8045 (OUTLIER) cc_final: 0.7591 (mt-10) REVERT: Q 21 TYR cc_start: 0.8229 (m-80) cc_final: 0.7943 (m-80) REVERT: Q 394 MET cc_start: 0.6654 (tpt) cc_final: 0.6135 (tpt) REVERT: U 144 GLU cc_start: 0.7192 (mp0) cc_final: 0.6471 (mm-30) REVERT: U 352 LYS cc_start: 0.8345 (mtmt) cc_final: 0.8113 (mtmm) REVERT: U 394 MET cc_start: 0.6843 (tpt) cc_final: 0.6432 (tpt) REVERT: W 198 MET cc_start: 0.8339 (mmm) cc_final: 0.8040 (mmm) REVERT: W 374 LYS cc_start: 0.8437 (mtpp) cc_final: 0.8055 (mtpp) REVERT: Y 352 LYS cc_start: 0.8056 (mtmt) cc_final: 0.7779 (mttt) REVERT: Y 382 LYS cc_start: 0.8403 (tptt) cc_final: 0.8123 (ttpt) REVERT: Y 394 MET cc_start: 0.6570 (tpt) cc_final: 0.6127 (tpt) REVERT: 0 256 GLN cc_start: 0.8520 (OUTLIER) cc_final: 0.7986 (mt0) REVERT: 0 377 MET cc_start: 0.7938 (mtt) cc_final: 0.7699 (mtt) REVERT: 4 132 ARG cc_start: 0.7136 (ptt90) cc_final: 0.6762 (ptp-110) REVERT: 4 359 GLU cc_start: 0.7997 (mt-10) cc_final: 0.7774 (mt-10) REVERT: 4 374 LYS cc_start: 0.8426 (ttpp) cc_final: 0.7952 (mtpt) REVERT: 4 388 PHE cc_start: 0.8526 (t80) cc_final: 0.8280 (t80) REVERT: 6 263 ARG cc_start: 0.7175 (ttp-110) cc_final: 0.6679 (ptm160) REVERT: 6 315 GLN cc_start: 0.7527 (mt0) cc_final: 0.7108 (mm110) REVERT: 8 97 LYS cc_start: 0.8587 (OUTLIER) cc_final: 0.8304 (tttm) REVERT: 8 144 GLU cc_start: 0.7002 (mt-10) cc_final: 0.6325 (mm-30) REVERT: 8 221 MET cc_start: 0.8747 (ttp) cc_final: 0.8499 (ttm) REVERT: a 354 LEU cc_start: 0.8370 (mt) cc_final: 0.8002 (mp) REVERT: c 198 MET cc_start: 0.8486 (mmm) cc_final: 0.8277 (mmm) REVERT: e 37 ARG cc_start: 0.8119 (OUTLIER) cc_final: 0.7314 (ttt-90) REVERT: e 137 MET cc_start: 0.3656 (mtm) cc_final: 0.3296 (mtp) REVERT: i 38 GLN cc_start: 0.8505 (OUTLIER) cc_final: 0.8297 (mm110) REVERT: i 89 LEU cc_start: 0.8356 (OUTLIER) cc_final: 0.8065 (tp) REVERT: i 121 LEU cc_start: 0.7927 (OUTLIER) cc_final: 0.7654 (mp) REVERT: i 263 ARG cc_start: 0.7362 (ttp80) cc_final: 0.6860 (ptm160) REVERT: k 21 TYR cc_start: 0.8336 (m-80) cc_final: 0.8131 (m-80) REVERT: k 389 GLN cc_start: 0.8524 (tm-30) cc_final: 0.8272 (tm-30) REVERT: o 308 LEU cc_start: 0.8399 (mt) cc_final: 0.8169 (mt) REVERT: u 394 MET cc_start: 0.6362 (mmt) cc_final: 0.6099 (mmt) REVERT: w 354 LEU cc_start: 0.8545 (OUTLIER) cc_final: 0.8189 (mm) REVERT: AA 110 LYS cc_start: 0.7954 (mtmt) cc_final: 0.7605 (mptt) REVERT: AA 354 LEU cc_start: 0.8395 (OUTLIER) cc_final: 0.7991 (mm) REVERT: AA 378 ASN cc_start: 0.7968 (t0) cc_final: 0.7580 (m-40) REVERT: AE 354 LEU cc_start: 0.8341 (OUTLIER) cc_final: 0.8059 (mm) REVERT: AG 132 ARG cc_start: 0.7675 (ttp-110) cc_final: 0.7044 (ptp-110) REVERT: AG 309 GLU cc_start: 0.7708 (mt-10) cc_final: 0.7413 (mt-10) REVERT: AI 90 PHE cc_start: 0.8357 (t80) cc_final: 0.8084 (t80) REVERT: AI 132 ARG cc_start: 0.7781 (ptp-110) cc_final: 0.7182 (mtp85) REVERT: AI 339 GLN cc_start: 0.8709 (OUTLIER) cc_final: 0.8378 (pm20) REVERT: AK 78 CYS cc_start: 0.8542 (t) cc_final: 0.7945 (m) REVERT: AM 137 MET cc_start: 0.3634 (mtp) cc_final: 0.3414 (mtp) REVERT: AO 78 CYS cc_start: 0.8536 (t) cc_final: 0.8132 (m) REVERT: AQ 309 GLU cc_start: 0.7559 (mt-10) cc_final: 0.7335 (mt-10) REVERT: AU 61 GLU cc_start: 0.7946 (tm-30) cc_final: 0.7586 (tp30) REVERT: AU 221 MET cc_start: 0.8632 (ttt) cc_final: 0.8243 (ttm) REVERT: AW 76 MET cc_start: 0.7744 (OUTLIER) cc_final: 0.7201 (mtp) REVERT: AY 221 MET cc_start: 0.8503 (ttp) cc_final: 0.8234 (ttm) REVERT: A2 89 LEU cc_start: 0.7715 (OUTLIER) cc_final: 0.7456 (tp) REVERT: A2 354 LEU cc_start: 0.8392 (OUTLIER) cc_final: 0.8033 (mm) REVERT: A4 174 ARG cc_start: 0.8184 (OUTLIER) cc_final: 0.7937 (mtm-85) REVERT: A4 363 LEU cc_start: 0.7972 (tp) cc_final: 0.7718 (tp) REVERT: A6 197 MET cc_start: 0.7124 (mmt) cc_final: 0.6623 (mmt) REVERT: A8 76 MET cc_start: 0.7479 (OUTLIER) cc_final: 0.6789 (mtp) REVERT: BA 110 LYS cc_start: 0.7796 (mtpt) cc_final: 0.7512 (mptt) outliers start: 307 outliers final: 254 residues processed: 1900 average time/residue: 1.2846 time to fit residues: 4222.8384 Evaluate side-chains 1890 residues out of total 15850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 274 poor density : 1616 time to evaluate : 11.874 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 ASP Chi-restraints excluded: chain A residue 133 THR Chi-restraints excluded: chain A residue 270 THR Chi-restraints excluded: chain A residue 287 LEU Chi-restraints excluded: chain A residue 329 SER Chi-restraints excluded: chain B residue 25 LEU Chi-restraints excluded: chain B residue 71 ASP Chi-restraints excluded: chain B residue 89 LEU Chi-restraints excluded: chain B residue 142 THR Chi-restraints excluded: chain B residue 194 VAL Chi-restraints excluded: chain B residue 229 ASP Chi-restraints excluded: chain B residue 372 GLU Chi-restraints excluded: chain B residue 382 LYS Chi-restraints excluded: chain E residue 31 VAL Chi-restraints excluded: chain E residue 71 ASP Chi-restraints excluded: chain E residue 194 VAL Chi-restraints excluded: chain E residue 264 LEU Chi-restraints excluded: chain E residue 300 LEU Chi-restraints excluded: chain E residue 352 LYS Chi-restraints excluded: chain G residue 71 ASP Chi-restraints excluded: chain G residue 209 LEU Chi-restraints excluded: chain G residue 289 LYS Chi-restraints excluded: chain I residue 43 VAL Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain I residue 99 LEU Chi-restraints excluded: chain I residue 144 GLU Chi-restraints excluded: chain I residue 194 VAL Chi-restraints excluded: chain I residue 264 LEU Chi-restraints excluded: chain I residue 300 LEU Chi-restraints excluded: chain I residue 369 ASP Chi-restraints excluded: chain K residue 46 VAL Chi-restraints excluded: chain K residue 369 ASP Chi-restraints excluded: chain M residue 144 GLU Chi-restraints excluded: chain M residue 155 SER Chi-restraints excluded: chain M residue 189 THR Chi-restraints excluded: chain M residue 286 SER Chi-restraints excluded: chain M residue 396 THR Chi-restraints excluded: chain O residue 120 LEU Chi-restraints excluded: chain O residue 142 THR Chi-restraints excluded: chain O residue 262 VAL Chi-restraints excluded: chain O residue 284 LEU Chi-restraints excluded: chain O residue 286 SER Chi-restraints excluded: chain O residue 329 SER Chi-restraints excluded: chain O residue 345 GLU Chi-restraints excluded: chain O residue 396 THR Chi-restraints excluded: chain Q residue 76 MET Chi-restraints excluded: chain Q residue 137 MET Chi-restraints excluded: chain Q residue 189 THR Chi-restraints excluded: chain Q residue 262 VAL Chi-restraints excluded: chain Q residue 286 SER Chi-restraints excluded: chain Q residue 329 SER Chi-restraints excluded: chain S residue 142 THR Chi-restraints excluded: chain S residue 194 VAL Chi-restraints excluded: chain S residue 284 LEU Chi-restraints excluded: chain S residue 286 SER Chi-restraints excluded: chain S residue 329 SER Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 89 LEU Chi-restraints excluded: chain U residue 121 LEU Chi-restraints excluded: chain U residue 142 THR Chi-restraints excluded: chain U residue 189 THR Chi-restraints excluded: chain U residue 194 VAL Chi-restraints excluded: chain U residue 262 VAL Chi-restraints excluded: chain U residue 287 LEU Chi-restraints excluded: chain U residue 345 GLU Chi-restraints excluded: chain U residue 364 ASP Chi-restraints excluded: chain U residue 396 THR Chi-restraints excluded: chain W residue 30 SER Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 89 LEU Chi-restraints excluded: chain W residue 142 THR Chi-restraints excluded: chain W residue 194 VAL Chi-restraints excluded: chain W residue 286 SER Chi-restraints excluded: chain W residue 329 SER Chi-restraints excluded: chain Y residue 68 GLU Chi-restraints excluded: chain Y residue 142 THR Chi-restraints excluded: chain Y residue 194 VAL Chi-restraints excluded: chain Y residue 336 VAL Chi-restraints excluded: chain Y residue 364 ASP Chi-restraints excluded: chain Y residue 396 THR Chi-restraints excluded: chain Y residue 406 THR Chi-restraints excluded: chain 0 residue 89 LEU Chi-restraints excluded: chain 0 residue 99 LEU Chi-restraints excluded: chain 0 residue 142 THR Chi-restraints excluded: chain 0 residue 194 VAL Chi-restraints excluded: chain 0 residue 256 GLN Chi-restraints excluded: chain 0 residue 262 VAL Chi-restraints excluded: chain 0 residue 329 SER Chi-restraints excluded: chain 0 residue 376 LEU Chi-restraints excluded: chain 2 residue 121 LEU Chi-restraints excluded: chain 2 residue 142 THR Chi-restraints excluded: chain 2 residue 262 VAL Chi-restraints excluded: chain 2 residue 289 LYS Chi-restraints excluded: chain 2 residue 336 VAL Chi-restraints excluded: chain 2 residue 339 GLN Chi-restraints excluded: chain 2 residue 406 THR Chi-restraints excluded: chain 4 residue 58 GLN Chi-restraints excluded: chain 4 residue 71 ASP Chi-restraints excluded: chain 4 residue 121 LEU Chi-restraints excluded: chain 4 residue 194 VAL Chi-restraints excluded: chain 4 residue 203 LEU Chi-restraints excluded: chain 4 residue 262 VAL Chi-restraints excluded: chain 4 residue 329 SER Chi-restraints excluded: chain 4 residue 339 GLN Chi-restraints excluded: chain 4 residue 369 ASP Chi-restraints excluded: chain 6 residue 89 LEU Chi-restraints excluded: chain 6 residue 108 VAL Chi-restraints excluded: chain 6 residue 130 ILE Chi-restraints excluded: chain 6 residue 194 VAL Chi-restraints excluded: chain 6 residue 221 MET Chi-restraints excluded: chain 6 residue 262 VAL Chi-restraints excluded: chain 6 residue 399 LYS Chi-restraints excluded: chain 6 residue 406 THR Chi-restraints excluded: chain 8 residue 97 LYS Chi-restraints excluded: chain 8 residue 329 SER Chi-restraints excluded: chain a residue 406 THR Chi-restraints excluded: chain c residue 47 ASN Chi-restraints excluded: chain c residue 134 LEU Chi-restraints excluded: chain c residue 194 VAL Chi-restraints excluded: chain c residue 287 LEU Chi-restraints excluded: chain c residue 289 LYS Chi-restraints excluded: chain c residue 329 SER Chi-restraints excluded: chain c residue 406 THR Chi-restraints excluded: chain e residue 37 ARG Chi-restraints excluded: chain e residue 76 MET Chi-restraints excluded: chain e residue 130 ILE Chi-restraints excluded: chain e residue 194 VAL Chi-restraints excluded: chain e residue 262 VAL Chi-restraints excluded: chain e residue 287 LEU Chi-restraints excluded: chain e residue 339 GLN Chi-restraints excluded: chain e residue 382 LYS Chi-restraints excluded: chain g residue 133 THR Chi-restraints excluded: chain g residue 194 VAL Chi-restraints excluded: chain g residue 270 THR Chi-restraints excluded: chain g residue 284 LEU Chi-restraints excluded: chain g residue 287 LEU Chi-restraints excluded: chain g residue 289 LYS Chi-restraints excluded: chain g residue 329 SER Chi-restraints excluded: chain g residue 406 THR Chi-restraints excluded: chain i residue 38 GLN Chi-restraints excluded: chain i residue 40 VAL Chi-restraints excluded: chain i residue 89 LEU Chi-restraints excluded: chain i residue 121 LEU Chi-restraints excluded: chain i residue 406 THR Chi-restraints excluded: chain k residue 133 THR Chi-restraints excluded: chain k residue 270 THR Chi-restraints excluded: chain k residue 273 VAL Chi-restraints excluded: chain k residue 329 SER Chi-restraints excluded: chain k residue 354 LEU Chi-restraints excluded: chain k residue 406 THR Chi-restraints excluded: chain m residue 165 GLU Chi-restraints excluded: chain m residue 262 VAL Chi-restraints excluded: chain m residue 406 THR Chi-restraints excluded: chain o residue 47 ASN Chi-restraints excluded: chain o residue 68 GLU Chi-restraints excluded: chain o residue 89 LEU Chi-restraints excluded: chain o residue 97 LYS Chi-restraints excluded: chain o residue 133 THR Chi-restraints excluded: chain q residue 284 LEU Chi-restraints excluded: chain q residue 308 LEU Chi-restraints excluded: chain q residue 329 SER Chi-restraints excluded: chain q residue 401 ARG Chi-restraints excluded: chain s residue 336 VAL Chi-restraints excluded: chain s residue 372 GLU Chi-restraints excluded: chain u residue 47 ASN Chi-restraints excluded: chain u residue 144 GLU Chi-restraints excluded: chain u residue 308 LEU Chi-restraints excluded: chain w residue 47 ASN Chi-restraints excluded: chain w residue 76 MET Chi-restraints excluded: chain w residue 89 LEU Chi-restraints excluded: chain w residue 165 GLU Chi-restraints excluded: chain w residue 336 VAL Chi-restraints excluded: chain w residue 354 LEU Chi-restraints excluded: chain w residue 372 GLU Chi-restraints excluded: chain y residue 39 ARG Chi-restraints excluded: chain y residue 133 THR Chi-restraints excluded: chain y residue 284 LEU Chi-restraints excluded: chain y residue 308 LEU Chi-restraints excluded: chain y residue 329 SER Chi-restraints excluded: chain y residue 336 VAL Chi-restraints excluded: chain y residue 406 THR Chi-restraints excluded: chain AA residue 47 ASN Chi-restraints excluded: chain AA residue 76 MET Chi-restraints excluded: chain AA residue 133 THR Chi-restraints excluded: chain AA residue 354 LEU Chi-restraints excluded: chain AA residue 372 GLU Chi-restraints excluded: chain AC residue 133 THR Chi-restraints excluded: chain AC residue 274 LYS Chi-restraints excluded: chain AC residue 308 LEU Chi-restraints excluded: chain AC residue 329 SER Chi-restraints excluded: chain AC residue 376 LEU Chi-restraints excluded: chain AE residue 177 GLN Chi-restraints excluded: chain AE residue 336 VAL Chi-restraints excluded: chain AE residue 354 LEU Chi-restraints excluded: chain AE residue 372 GLU Chi-restraints excluded: chain AE residue 406 THR Chi-restraints excluded: chain AG residue 308 LEU Chi-restraints excluded: chain AG residue 329 SER Chi-restraints excluded: chain AI residue 88 LYS Chi-restraints excluded: chain AI residue 339 GLN Chi-restraints excluded: chain AI residue 372 GLU Chi-restraints excluded: chain AI residue 406 THR Chi-restraints excluded: chain AK residue 76 MET Chi-restraints excluded: chain AK residue 308 LEU Chi-restraints excluded: chain AK residue 329 SER Chi-restraints excluded: chain AK residue 406 THR Chi-restraints excluded: chain AM residue 111 ARG Chi-restraints excluded: chain AM residue 114 VAL Chi-restraints excluded: chain AM residue 406 THR Chi-restraints excluded: chain AO residue 114 VAL Chi-restraints excluded: chain AO residue 207 ASN Chi-restraints excluded: chain AO residue 219 MET Chi-restraints excluded: chain AO residue 273 VAL Chi-restraints excluded: chain AO residue 308 LEU Chi-restraints excluded: chain AO residue 329 SER Chi-restraints excluded: chain AO residue 406 THR Chi-restraints excluded: chain AQ residue 64 VAL Chi-restraints excluded: chain AQ residue 79 LEU Chi-restraints excluded: chain AQ residue 89 LEU Chi-restraints excluded: chain AQ residue 114 VAL Chi-restraints excluded: chain AQ residue 406 THR Chi-restraints excluded: chain AS residue 64 VAL Chi-restraints excluded: chain AS residue 114 VAL Chi-restraints excluded: chain AS residue 137 MET Chi-restraints excluded: chain AS residue 207 ASN Chi-restraints excluded: chain AS residue 263 ARG Chi-restraints excluded: chain AS residue 406 THR Chi-restraints excluded: chain AU residue 64 VAL Chi-restraints excluded: chain AU residue 114 VAL Chi-restraints excluded: chain AU residue 169 LEU Chi-restraints excluded: chain AU residue 185 ILE Chi-restraints excluded: chain AU residue 336 VAL Chi-restraints excluded: chain AU residue 406 THR Chi-restraints excluded: chain AW residue 76 MET Chi-restraints excluded: chain AW residue 114 VAL Chi-restraints excluded: chain AY residue 64 VAL Chi-restraints excluded: chain AY residue 89 LEU Chi-restraints excluded: chain AY residue 114 VAL Chi-restraints excluded: chain AY residue 169 LEU Chi-restraints excluded: chain AY residue 197 MET Chi-restraints excluded: chain AY residue 299 LEU Chi-restraints excluded: chain A0 residue 64 VAL Chi-restraints excluded: chain A0 residue 76 MET Chi-restraints excluded: chain A0 residue 114 VAL Chi-restraints excluded: chain A0 residue 329 SER Chi-restraints excluded: chain A0 residue 406 THR Chi-restraints excluded: chain A2 residue 64 VAL Chi-restraints excluded: chain A2 residue 79 LEU Chi-restraints excluded: chain A2 residue 89 LEU Chi-restraints excluded: chain A2 residue 114 VAL Chi-restraints excluded: chain A2 residue 169 LEU Chi-restraints excluded: chain A2 residue 170 GLU Chi-restraints excluded: chain A2 residue 199 VAL Chi-restraints excluded: chain A2 residue 336 VAL Chi-restraints excluded: chain A2 residue 354 LEU Chi-restraints excluded: chain A2 residue 377 MET Chi-restraints excluded: chain A4 residue 114 VAL Chi-restraints excluded: chain A4 residue 165 GLU Chi-restraints excluded: chain A4 residue 174 ARG Chi-restraints excluded: chain A6 residue 33 GLN Chi-restraints excluded: chain A6 residue 64 VAL Chi-restraints excluded: chain A6 residue 89 LEU Chi-restraints excluded: chain A6 residue 114 VAL Chi-restraints excluded: chain A6 residue 348 THR Chi-restraints excluded: chain A6 residue 375 ILE Chi-restraints excluded: chain A8 residue 76 MET Chi-restraints excluded: chain A8 residue 89 LEU Chi-restraints excluded: chain A8 residue 114 VAL Chi-restraints excluded: chain BA residue 64 VAL Chi-restraints excluded: chain BA residue 114 VAL Chi-restraints excluded: chain BA residue 121 LEU Chi-restraints excluded: chain BA residue 134 LEU Chi-restraints excluded: chain BA residue 137 MET Chi-restraints excluded: chain BA residue 362 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1850 random chunks: chunk 1655 optimal weight: 6.9990 chunk 1091 optimal weight: 6.9990 chunk 1757 optimal weight: 4.9990 chunk 1072 optimal weight: 5.9990 chunk 833 optimal weight: 8.9990 chunk 1221 optimal weight: 9.9990 chunk 1843 optimal weight: 9.9990 chunk 1696 optimal weight: 6.9990 chunk 1467 optimal weight: 3.9990 chunk 152 optimal weight: 9.9990 chunk 1133 optimal weight: 10.0000 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 327 HIS ** G 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 182 GLN M 207 ASN M 310 HIS O 38 GLN O 207 ASN ** Q 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 310 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 38 GLN 0 58 GLN 2 84 GLN 4 253 HIS 8 310 HIS a 355 GLN c 207 ASN c 253 HIS c 310 HIS g 310 HIS i 38 GLN ** q 310 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AE 234 ASN ** AI 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 381 GLN ** AK 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 234 ASN ** AQ 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 341 GLN A6 33 GLN ** BA 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 315 GLN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8184 moved from start: 0.9344 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.066 159450 Z= 0.353 Angle : 0.580 9.841 216100 Z= 0.307 Chirality : 0.042 0.218 24750 Planarity : 0.004 0.051 26650 Dihedral : 9.934 87.340 23600 Min Nonbonded Distance : 2.063 Molprobity Statistics. All-atom Clashscore : 7.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.62 % Favored : 98.38 % Rotamer: Outliers : 1.84 % Allowed : 14.11 % Favored : 84.05 % 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: 0.99 (0.06), residues: 18650 helix: 1.46 (0.05), residues: 12150 sheet: -1.58 (0.13), residues: 1100 loop : -0.60 (0.09), residues: 5400 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP 0 191 HIS 0.010 0.001 HISAC 310 PHE 0.038 0.002 PHE y 388 TYR 0.016 0.002 TYRBA 87 ARG 0.009 0.001 ARG A 111 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37300 Ramachandran restraints generated. 18650 Oldfield, 0 Emsley, 18650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37300 Ramachandran restraints generated. 18650 Oldfield, 0 Emsley, 18650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1917 residues out of total 15850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 292 poor density : 1625 time to evaluate : 13.343 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: B 131 LYS cc_start: 0.7445 (pttt) cc_final: 0.7216 (pttp) REVERT: E 264 LEU cc_start: 0.9120 (OUTLIER) cc_final: 0.8559 (tt) REVERT: E 382 LYS cc_start: 0.8524 (tptt) cc_final: 0.8014 (ttmt) REVERT: E 394 MET cc_start: 0.6846 (tpt) cc_final: 0.6115 (tpt) REVERT: G 198 MET cc_start: 0.8188 (mmm) cc_final: 0.7658 (mmt) REVERT: G 289 LYS cc_start: 0.8602 (OUTLIER) cc_final: 0.7793 (ptpt) REVERT: I 144 GLU cc_start: 0.7649 (OUTLIER) cc_final: 0.7068 (mm-30) REVERT: I 197 MET cc_start: 0.8944 (mtm) cc_final: 0.8662 (mtm) REVERT: I 300 LEU cc_start: 0.7492 (OUTLIER) cc_final: 0.6989 (mp) REVERT: I 394 MET cc_start: 0.7052 (tpt) cc_final: 0.6794 (tpt) REVERT: K 198 MET cc_start: 0.8142 (mmm) cc_final: 0.7862 (mmm) REVERT: K 377 MET cc_start: 0.7836 (mtt) cc_final: 0.7598 (mtp) REVERT: O 345 GLU cc_start: 0.8055 (OUTLIER) cc_final: 0.7470 (mt-10) REVERT: Q 394 MET cc_start: 0.6700 (tpt) cc_final: 0.6227 (tpt) REVERT: U 144 GLU cc_start: 0.7243 (mp0) cc_final: 0.6257 (mm-30) REVERT: U 352 LYS cc_start: 0.8410 (mtmt) cc_final: 0.8197 (mtmm) REVERT: U 394 MET cc_start: 0.6904 (tpt) cc_final: 0.6517 (tpt) REVERT: W 198 MET cc_start: 0.8388 (mmm) cc_final: 0.8122 (mmm) REVERT: W 374 LYS cc_start: 0.8459 (mtpp) cc_final: 0.8032 (mtpp) REVERT: Y 204 MET cc_start: 0.8267 (mmm) cc_final: 0.8067 (mmm) REVERT: Y 352 LYS cc_start: 0.8101 (mtmt) cc_final: 0.7870 (mttt) REVERT: Y 382 LYS cc_start: 0.8432 (tptt) cc_final: 0.8144 (ttpt) REVERT: Y 394 MET cc_start: 0.6627 (tpt) cc_final: 0.6194 (tpt) REVERT: 0 377 MET cc_start: 0.8013 (mtt) cc_final: 0.7775 (mtt) REVERT: 4 76 MET cc_start: 0.7917 (mtm) cc_final: 0.7433 (mtp) REVERT: 4 388 PHE cc_start: 0.8533 (t80) cc_final: 0.8274 (t80) REVERT: 6 263 ARG cc_start: 0.7175 (ttp-110) cc_final: 0.6729 (ptm160) REVERT: 6 394 MET cc_start: 0.6403 (tpt) cc_final: 0.6114 (tpt) REVERT: 8 144 GLU cc_start: 0.7042 (mt-10) cc_final: 0.6352 (mm-30) REVERT: a 354 LEU cc_start: 0.8376 (mt) cc_final: 0.8027 (mp) REVERT: c 198 MET cc_start: 0.8533 (mmm) cc_final: 0.8325 (mmm) REVERT: e 37 ARG cc_start: 0.8161 (OUTLIER) cc_final: 0.7350 (ttt-90) REVERT: e 137 MET cc_start: 0.3719 (mtm) cc_final: 0.3376 (mtp) REVERT: i 38 GLN cc_start: 0.8487 (OUTLIER) cc_final: 0.8228 (mm110) REVERT: i 121 LEU cc_start: 0.7999 (OUTLIER) cc_final: 0.7791 (mp) REVERT: i 263 ARG cc_start: 0.7394 (ttp80) cc_final: 0.6942 (ptm160) REVERT: k 21 TYR cc_start: 0.8327 (m-80) cc_final: 0.8107 (m-80) REVERT: k 389 GLN cc_start: 0.8549 (tm-30) cc_final: 0.8273 (tm-30) REVERT: m 293 TYR cc_start: 0.8718 (m-80) cc_final: 0.8488 (m-80) REVERT: o 308 LEU cc_start: 0.8528 (mt) cc_final: 0.8280 (mt) REVERT: q 30 SER cc_start: 0.7859 (t) cc_final: 0.7644 (t) REVERT: u 394 MET cc_start: 0.6433 (mmt) cc_final: 0.6211 (mmt) REVERT: w 354 LEU cc_start: 0.8563 (OUTLIER) cc_final: 0.8208 (mm) REVERT: AA 110 LYS cc_start: 0.7984 (mtmt) cc_final: 0.7642 (mptt) REVERT: AA 354 LEU cc_start: 0.8427 (OUTLIER) cc_final: 0.8022 (mm) REVERT: AA 378 ASN cc_start: 0.8014 (t0) cc_final: 0.7625 (m-40) REVERT: AE 354 LEU cc_start: 0.8349 (OUTLIER) cc_final: 0.8083 (mm) REVERT: AG 132 ARG cc_start: 0.7686 (ttp-110) cc_final: 0.7041 (ptp-110) REVERT: AG 309 GLU cc_start: 0.7787 (mt-10) cc_final: 0.7492 (mt-10) REVERT: AI 90 PHE cc_start: 0.8372 (t80) cc_final: 0.8168 (t80) REVERT: AI 132 ARG cc_start: 0.7760 (ptp-110) cc_final: 0.7171 (mtp85) REVERT: AI 339 GLN cc_start: 0.8778 (OUTLIER) cc_final: 0.8462 (pm20) REVERT: AI 359 GLU cc_start: 0.7589 (mt-10) cc_final: 0.7303 (mt-10) REVERT: AK 78 CYS cc_start: 0.8543 (t) cc_final: 0.7881 (m) REVERT: AM 137 MET cc_start: 0.3705 (mtp) cc_final: 0.3465 (mtp) REVERT: AM 221 MET cc_start: 0.8613 (ttp) cc_final: 0.8413 (ttp) REVERT: AO 78 CYS cc_start: 0.8582 (t) cc_final: 0.8163 (m) REVERT: AU 61 GLU cc_start: 0.7975 (tm-30) cc_final: 0.7594 (tp30) REVERT: AU 221 MET cc_start: 0.8659 (ttt) cc_final: 0.8349 (ttt) REVERT: AU 354 LEU cc_start: 0.8339 (OUTLIER) cc_final: 0.7877 (mm) REVERT: AW 61 GLU cc_start: 0.8171 (tm-30) cc_final: 0.7970 (tt0) REVERT: AW 76 MET cc_start: 0.7848 (OUTLIER) cc_final: 0.7360 (mtp) REVERT: AW 354 LEU cc_start: 0.8315 (OUTLIER) cc_final: 0.7987 (mm) REVERT: AY 221 MET cc_start: 0.8578 (ttp) cc_final: 0.8180 (ttm) REVERT: A2 89 LEU cc_start: 0.7723 (OUTLIER) cc_final: 0.7496 (tp) REVERT: A2 354 LEU cc_start: 0.8452 (OUTLIER) cc_final: 0.8075 (mm) REVERT: A4 174 ARG cc_start: 0.8187 (OUTLIER) cc_final: 0.7943 (ttp80) REVERT: A6 197 MET cc_start: 0.7121 (mmt) cc_final: 0.6796 (mmt) REVERT: A8 76 MET cc_start: 0.7598 (OUTLIER) cc_final: 0.7007 (mtp) REVERT: BA 110 LYS cc_start: 0.7843 (mtpt) cc_final: 0.7454 (mptt) outliers start: 292 outliers final: 257 residues processed: 1849 average time/residue: 1.3277 time to fit residues: 4260.3117 Evaluate side-chains 1867 residues out of total 15850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 276 poor density : 1591 time to evaluate : 12.079 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 ASP Chi-restraints excluded: chain A residue 133 THR Chi-restraints excluded: chain A residue 270 THR Chi-restraints excluded: chain A residue 329 SER Chi-restraints excluded: chain B residue 25 LEU Chi-restraints excluded: chain B residue 71 ASP Chi-restraints excluded: chain B residue 89 LEU Chi-restraints excluded: chain B residue 142 THR Chi-restraints excluded: chain B residue 194 VAL Chi-restraints excluded: chain B residue 229 ASP Chi-restraints excluded: chain B residue 372 GLU Chi-restraints excluded: chain B residue 382 LYS Chi-restraints excluded: chain E residue 31 VAL Chi-restraints excluded: chain E residue 71 ASP Chi-restraints excluded: chain E residue 194 VAL Chi-restraints excluded: chain E residue 264 LEU Chi-restraints excluded: chain E residue 300 LEU Chi-restraints excluded: chain G residue 71 ASP Chi-restraints excluded: chain G residue 89 LEU Chi-restraints excluded: chain G residue 194 VAL Chi-restraints excluded: chain G residue 209 LEU Chi-restraints excluded: chain G residue 289 LYS Chi-restraints excluded: chain I residue 43 VAL Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain I residue 99 LEU Chi-restraints excluded: chain I residue 144 GLU Chi-restraints excluded: chain I residue 194 VAL Chi-restraints excluded: chain I residue 264 LEU Chi-restraints excluded: chain I residue 300 LEU Chi-restraints excluded: chain I residue 369 ASP Chi-restraints excluded: chain K residue 46 VAL Chi-restraints excluded: chain K residue 369 ASP Chi-restraints excluded: chain M residue 144 GLU Chi-restraints excluded: chain M residue 155 SER Chi-restraints excluded: chain M residue 189 THR Chi-restraints excluded: chain M residue 286 SER Chi-restraints excluded: chain M residue 396 THR Chi-restraints excluded: chain O residue 38 GLN Chi-restraints excluded: chain O residue 120 LEU Chi-restraints excluded: chain O residue 142 THR Chi-restraints excluded: chain O residue 262 VAL Chi-restraints excluded: chain O residue 284 LEU Chi-restraints excluded: chain O residue 286 SER Chi-restraints excluded: chain O residue 329 SER Chi-restraints excluded: chain O residue 345 GLU Chi-restraints excluded: chain O residue 396 THR Chi-restraints excluded: chain Q residue 76 MET Chi-restraints excluded: chain Q residue 137 MET Chi-restraints excluded: chain Q residue 189 THR Chi-restraints excluded: chain Q residue 262 VAL Chi-restraints excluded: chain Q residue 286 SER Chi-restraints excluded: chain Q residue 329 SER Chi-restraints excluded: chain S residue 142 THR Chi-restraints excluded: chain S residue 194 VAL Chi-restraints excluded: chain S residue 284 LEU Chi-restraints excluded: chain S residue 286 SER Chi-restraints excluded: chain S residue 329 SER Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 89 LEU Chi-restraints excluded: chain U residue 121 LEU Chi-restraints excluded: chain U residue 189 THR Chi-restraints excluded: chain U residue 194 VAL Chi-restraints excluded: chain U residue 262 VAL Chi-restraints excluded: chain U residue 287 LEU Chi-restraints excluded: chain U residue 345 GLU Chi-restraints excluded: chain U residue 364 ASP Chi-restraints excluded: chain U residue 396 THR Chi-restraints excluded: chain W residue 30 SER Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 89 LEU Chi-restraints excluded: chain W residue 142 THR Chi-restraints excluded: chain W residue 194 VAL Chi-restraints excluded: chain W residue 286 SER Chi-restraints excluded: chain W residue 329 SER Chi-restraints excluded: chain Y residue 68 GLU Chi-restraints excluded: chain Y residue 142 THR Chi-restraints excluded: chain Y residue 194 VAL Chi-restraints excluded: chain Y residue 336 VAL Chi-restraints excluded: chain Y residue 364 ASP Chi-restraints excluded: chain Y residue 396 THR Chi-restraints excluded: chain Y residue 406 THR Chi-restraints excluded: chain 0 residue 89 LEU Chi-restraints excluded: chain 0 residue 99 LEU Chi-restraints excluded: chain 0 residue 142 THR Chi-restraints excluded: chain 0 residue 194 VAL Chi-restraints excluded: chain 0 residue 256 GLN Chi-restraints excluded: chain 0 residue 262 VAL Chi-restraints excluded: chain 0 residue 331 LEU Chi-restraints excluded: chain 0 residue 376 LEU Chi-restraints excluded: chain 2 residue 121 LEU Chi-restraints excluded: chain 2 residue 142 THR Chi-restraints excluded: chain 2 residue 221 MET Chi-restraints excluded: chain 2 residue 262 VAL Chi-restraints excluded: chain 2 residue 289 LYS Chi-restraints excluded: chain 2 residue 336 VAL Chi-restraints excluded: chain 2 residue 339 GLN Chi-restraints excluded: chain 2 residue 406 THR Chi-restraints excluded: chain 4 residue 58 GLN Chi-restraints excluded: chain 4 residue 71 ASP Chi-restraints excluded: chain 4 residue 121 LEU Chi-restraints excluded: chain 4 residue 194 VAL Chi-restraints excluded: chain 4 residue 203 LEU Chi-restraints excluded: chain 4 residue 262 VAL Chi-restraints excluded: chain 4 residue 329 SER Chi-restraints excluded: chain 4 residue 339 GLN Chi-restraints excluded: chain 4 residue 369 ASP Chi-restraints excluded: chain 6 residue 89 LEU Chi-restraints excluded: chain 6 residue 108 VAL Chi-restraints excluded: chain 6 residue 130 ILE Chi-restraints excluded: chain 6 residue 142 THR Chi-restraints excluded: chain 6 residue 194 VAL Chi-restraints excluded: chain 6 residue 221 MET Chi-restraints excluded: chain 6 residue 262 VAL Chi-restraints excluded: chain 6 residue 399 LYS Chi-restraints excluded: chain 6 residue 406 THR Chi-restraints excluded: chain 8 residue 329 SER Chi-restraints excluded: chain a residue 406 THR Chi-restraints excluded: chain c residue 47 ASN Chi-restraints excluded: chain c residue 134 LEU Chi-restraints excluded: chain c residue 194 VAL Chi-restraints excluded: chain c residue 287 LEU Chi-restraints excluded: chain c residue 289 LYS Chi-restraints excluded: chain c residue 329 SER Chi-restraints excluded: chain c residue 406 THR Chi-restraints excluded: chain e residue 37 ARG Chi-restraints excluded: chain e residue 130 ILE Chi-restraints excluded: chain e residue 194 VAL Chi-restraints excluded: chain e residue 262 VAL Chi-restraints excluded: chain e residue 287 LEU Chi-restraints excluded: chain e residue 339 GLN Chi-restraints excluded: chain e residue 382 LYS Chi-restraints excluded: chain g residue 133 THR Chi-restraints excluded: chain g residue 194 VAL Chi-restraints excluded: chain g residue 270 THR Chi-restraints excluded: chain g residue 284 LEU Chi-restraints excluded: chain g residue 287 LEU Chi-restraints excluded: chain g residue 289 LYS Chi-restraints excluded: chain g residue 329 SER Chi-restraints excluded: chain g residue 406 THR Chi-restraints excluded: chain i residue 38 GLN Chi-restraints excluded: chain i residue 89 LEU Chi-restraints excluded: chain i residue 121 LEU Chi-restraints excluded: chain i residue 406 THR Chi-restraints excluded: chain k residue 76 MET Chi-restraints excluded: chain k residue 133 THR Chi-restraints excluded: chain k residue 270 THR Chi-restraints excluded: chain k residue 273 VAL Chi-restraints excluded: chain k residue 329 SER Chi-restraints excluded: chain k residue 354 LEU Chi-restraints excluded: chain k residue 406 THR Chi-restraints excluded: chain m residue 165 GLU Chi-restraints excluded: chain m residue 262 VAL Chi-restraints excluded: chain m residue 406 THR Chi-restraints excluded: chain o residue 47 ASN Chi-restraints excluded: chain o residue 68 GLU Chi-restraints excluded: chain o residue 89 LEU Chi-restraints excluded: chain o residue 97 LYS Chi-restraints excluded: chain o residue 133 THR Chi-restraints excluded: chain q residue 284 LEU Chi-restraints excluded: chain q residue 308 LEU Chi-restraints excluded: chain q residue 329 SER Chi-restraints excluded: chain q residue 401 ARG Chi-restraints excluded: chain s residue 336 VAL Chi-restraints excluded: chain s residue 372 GLU Chi-restraints excluded: chain u residue 144 GLU Chi-restraints excluded: chain u residue 308 LEU Chi-restraints excluded: chain w residue 47 ASN Chi-restraints excluded: chain w residue 76 MET Chi-restraints excluded: chain w residue 89 LEU Chi-restraints excluded: chain w residue 165 GLU Chi-restraints excluded: chain w residue 336 VAL Chi-restraints excluded: chain w residue 354 LEU Chi-restraints excluded: chain w residue 372 GLU Chi-restraints excluded: chain y residue 39 ARG Chi-restraints excluded: chain y residue 133 THR Chi-restraints excluded: chain y residue 284 LEU Chi-restraints excluded: chain y residue 308 LEU Chi-restraints excluded: chain y residue 329 SER Chi-restraints excluded: chain y residue 336 VAL Chi-restraints excluded: chain y residue 406 THR Chi-restraints excluded: chain AA residue 76 MET Chi-restraints excluded: chain AA residue 133 THR Chi-restraints excluded: chain AA residue 354 LEU Chi-restraints excluded: chain AA residue 372 GLU Chi-restraints excluded: chain AC residue 133 THR Chi-restraints excluded: chain AC residue 274 LYS Chi-restraints excluded: chain AC residue 308 LEU Chi-restraints excluded: chain AC residue 329 SER Chi-restraints excluded: chain AC residue 376 LEU Chi-restraints excluded: chain AE residue 177 GLN Chi-restraints excluded: chain AE residue 336 VAL Chi-restraints excluded: chain AE residue 354 LEU Chi-restraints excluded: chain AE residue 372 GLU Chi-restraints excluded: chain AE residue 406 THR Chi-restraints excluded: chain AG residue 308 LEU Chi-restraints excluded: chain AG residue 329 SER Chi-restraints excluded: chain AI residue 88 LYS Chi-restraints excluded: chain AI residue 185 ILE Chi-restraints excluded: chain AI residue 339 GLN Chi-restraints excluded: chain AI residue 372 GLU Chi-restraints excluded: chain AI residue 406 THR Chi-restraints excluded: chain AK residue 76 MET Chi-restraints excluded: chain AK residue 308 LEU Chi-restraints excluded: chain AK residue 329 SER Chi-restraints excluded: chain AK residue 406 THR Chi-restraints excluded: chain AM residue 111 ARG Chi-restraints excluded: chain AM residue 114 VAL Chi-restraints excluded: chain AM residue 406 THR Chi-restraints excluded: chain AO residue 114 VAL Chi-restraints excluded: chain AO residue 207 ASN Chi-restraints excluded: chain AO residue 219 MET Chi-restraints excluded: chain AO residue 308 LEU Chi-restraints excluded: chain AO residue 329 SER Chi-restraints excluded: chain AO residue 406 THR Chi-restraints excluded: chain AQ residue 64 VAL Chi-restraints excluded: chain AQ residue 79 LEU Chi-restraints excluded: chain AQ residue 89 LEU Chi-restraints excluded: chain AQ residue 114 VAL Chi-restraints excluded: chain AQ residue 406 THR Chi-restraints excluded: chain AS residue 64 VAL Chi-restraints excluded: chain AS residue 114 VAL Chi-restraints excluded: chain AS residue 207 ASN Chi-restraints excluded: chain AS residue 263 ARG Chi-restraints excluded: chain AS residue 406 THR Chi-restraints excluded: chain AU residue 64 VAL Chi-restraints excluded: chain AU residue 114 VAL Chi-restraints excluded: chain AU residue 169 LEU Chi-restraints excluded: chain AU residue 185 ILE Chi-restraints excluded: chain AU residue 336 VAL Chi-restraints excluded: chain AU residue 354 LEU Chi-restraints excluded: chain AU residue 406 THR Chi-restraints excluded: chain AW residue 76 MET Chi-restraints excluded: chain AW residue 114 VAL Chi-restraints excluded: chain AW residue 354 LEU Chi-restraints excluded: chain AY residue 64 VAL Chi-restraints excluded: chain AY residue 89 LEU Chi-restraints excluded: chain AY residue 114 VAL Chi-restraints excluded: chain AY residue 169 LEU Chi-restraints excluded: chain AY residue 197 MET Chi-restraints excluded: chain AY residue 299 LEU Chi-restraints excluded: chain A0 residue 64 VAL Chi-restraints excluded: chain A0 residue 76 MET Chi-restraints excluded: chain A0 residue 114 VAL Chi-restraints excluded: chain A0 residue 329 SER Chi-restraints excluded: chain A0 residue 406 THR Chi-restraints excluded: chain A2 residue 64 VAL Chi-restraints excluded: chain A2 residue 79 LEU Chi-restraints excluded: chain A2 residue 89 LEU Chi-restraints excluded: chain A2 residue 114 VAL Chi-restraints excluded: chain A2 residue 169 LEU Chi-restraints excluded: chain A2 residue 170 GLU Chi-restraints excluded: chain A2 residue 199 VAL Chi-restraints excluded: chain A2 residue 336 VAL Chi-restraints excluded: chain A2 residue 354 LEU Chi-restraints excluded: chain A2 residue 377 MET Chi-restraints excluded: chain A4 residue 114 VAL Chi-restraints excluded: chain A4 residue 165 GLU Chi-restraints excluded: chain A4 residue 174 ARG Chi-restraints excluded: chain A4 residue 251 LEU Chi-restraints excluded: chain A6 residue 33 GLN Chi-restraints excluded: chain A6 residue 64 VAL Chi-restraints excluded: chain A6 residue 89 LEU Chi-restraints excluded: chain A6 residue 114 VAL Chi-restraints excluded: chain A6 residue 348 THR Chi-restraints excluded: chain A6 residue 375 ILE Chi-restraints excluded: chain A8 residue 76 MET Chi-restraints excluded: chain A8 residue 89 LEU Chi-restraints excluded: chain A8 residue 114 VAL Chi-restraints excluded: chain A8 residue 176 ILE Chi-restraints excluded: chain BA residue 64 VAL Chi-restraints excluded: chain BA residue 114 VAL Chi-restraints excluded: chain BA residue 121 LEU Chi-restraints excluded: chain BA residue 134 LEU Chi-restraints excluded: chain BA residue 137 MET Chi-restraints excluded: chain BA residue 315 GLN Chi-restraints excluded: chain BA residue 362 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1850 random chunks: chunk 899 optimal weight: 20.0000 chunk 1165 optimal weight: 3.9990 chunk 1563 optimal weight: 5.9990 chunk 449 optimal weight: 2.9990 chunk 1353 optimal weight: 7.9990 chunk 216 optimal weight: 8.9990 chunk 407 optimal weight: 8.9990 chunk 1469 optimal weight: 0.8980 chunk 615 optimal weight: 9.9990 chunk 1509 optimal weight: 10.0000 chunk 186 optimal weight: 0.9980 overall best weight: 2.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** G 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 182 GLN M 207 ASN M 310 HIS O 207 ASN ** Q 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 310 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 38 GLN 0 58 GLN 8 310 HIS a 355 GLN c 207 ASN ** q 310 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AC 102 HIS AE 234 ASN AG 234 ASN ** AI 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 381 GLN ** AK 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 371 GLN ** AQ 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 33 GLN ** BA 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 315 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3586 r_free = 0.3586 target = 0.135798 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3333 r_free = 0.3333 target = 0.116467 restraints weight = 209688.288| |-----------------------------------------------------------------------------| r_work (start): 0.3336 rms_B_bonded: 1.50 r_work: 0.3230 rms_B_bonded: 2.09 restraints_weight: 0.5000 r_work: 0.3111 rms_B_bonded: 3.56 restraints_weight: 0.2500 r_work (final): 0.3111 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8310 moved from start: 0.9354 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.159 159450 Z= 0.284 Angle : 0.637 59.178 216100 Z= 0.350 Chirality : 0.040 0.608 24750 Planarity : 0.004 0.120 26650 Dihedral : 9.942 87.633 23600 Min Nonbonded Distance : 1.723 Molprobity Statistics. All-atom Clashscore : 8.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.64 % Favored : 98.36 % Rotamer: Outliers : 1.94 % Allowed : 14.17 % Favored : 83.89 % Cbeta Deviations : 0.02 % 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: 1.01 (0.06), residues: 18650 helix: 1.49 (0.05), residues: 12150 sheet: -1.58 (0.13), residues: 1100 loop : -0.61 (0.09), residues: 5400 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP 0 191 HIS 0.008 0.001 HIS q 310 PHE 0.036 0.002 PHE y 388 TYR 0.015 0.001 TYRBA 87 ARG 0.010 0.000 ARGAO 263 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 69468.79 seconds wall clock time: 1199 minutes 51.82 seconds (71991.82 seconds total)