Starting phenix.real_space_refine on Fri Jan 19 07:23:18 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j06_5185/01_2024/3j06_5185.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j06_5185/01_2024/3j06_5185.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j06_5185/01_2024/3j06_5185.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j06_5185/01_2024/3j06_5185.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j06_5185/01_2024/3j06_5185.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j06_5185/01_2024/3j06_5185.pdb" } resolution = 3.3 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 ------------------------------------------------------------------------------- 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= 0.229 sd= 1.474 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 147 5.49 5 S 49 5.16 5 C 38906 2.51 5 N 11074 2.21 5 O 12740 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 90": "NH1" <-> "NH2" Residue "B ARG 112": "NH1" <-> "NH2" Residue "B ASP 116": "OD1" <-> "OD2" Residue "B TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 90": "NH1" <-> "NH2" Residue "D ARG 112": "NH1" <-> "NH2" Residue "D ASP 116": "OD1" <-> "OD2" Residue "D TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 90": "NH1" <-> "NH2" Residue "F ARG 112": "NH1" <-> "NH2" Residue "F ASP 116": "OD1" <-> "OD2" Residue "F TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 90": "NH1" <-> "NH2" Residue "H ARG 112": "NH1" <-> "NH2" Residue "H ASP 116": "OD1" <-> "OD2" Residue "H TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 90": "NH1" <-> "NH2" Residue "J ARG 112": "NH1" <-> "NH2" Residue "J ASP 116": "OD1" <-> "OD2" Residue "J TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 90": "NH1" <-> "NH2" Residue "L ARG 112": "NH1" <-> "NH2" Residue "L ASP 116": "OD1" <-> "OD2" Residue "L TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 90": "NH1" <-> "NH2" Residue "N ARG 112": "NH1" <-> "NH2" Residue "N ASP 116": "OD1" <-> "OD2" Residue "N TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 90": "NH1" <-> "NH2" Residue "P ARG 112": "NH1" <-> "NH2" Residue "P ASP 116": "OD1" <-> "OD2" Residue "P TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 90": "NH1" <-> "NH2" Residue "S ARG 112": "NH1" <-> "NH2" Residue "S ASP 116": "OD1" <-> "OD2" Residue "S TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 90": "NH1" <-> "NH2" Residue "U ARG 112": "NH1" <-> "NH2" Residue "U ASP 116": "OD1" <-> "OD2" Residue "U TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 90": "NH1" <-> "NH2" Residue "W ARG 112": "NH1" <-> "NH2" Residue "W ASP 116": "OD1" <-> "OD2" Residue "W TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 90": "NH1" <-> "NH2" Residue "Y ARG 112": "NH1" <-> "NH2" Residue "Y ASP 116": "OD1" <-> "OD2" Residue "Y TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ARG 90": "NH1" <-> "NH2" Residue "0 ARG 112": "NH1" <-> "NH2" Residue "0 ASP 116": "OD1" <-> "OD2" Residue "0 TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 90": "NH1" <-> "NH2" Residue "2 ARG 112": "NH1" <-> "NH2" Residue "2 ASP 116": "OD1" <-> "OD2" Residue "2 TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 90": "NH1" <-> "NH2" Residue "4 ARG 112": "NH1" <-> "NH2" Residue "4 ASP 116": "OD1" <-> "OD2" Residue "4 TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 90": "NH1" <-> "NH2" Residue "6 ARG 112": "NH1" <-> "NH2" Residue "6 ASP 116": "OD1" <-> "OD2" Residue "6 TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 90": "NH1" <-> "NH2" Residue "8 ARG 112": "NH1" <-> "NH2" Residue "8 ASP 116": "OD1" <-> "OD2" Residue "8 TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 90": "NH1" <-> "NH2" Residue "a ARG 112": "NH1" <-> "NH2" Residue "a ASP 116": "OD1" <-> "OD2" Residue "a TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 90": "NH1" <-> "NH2" Residue "c ARG 112": "NH1" <-> "NH2" Residue "c ASP 116": "OD1" <-> "OD2" Residue "c TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 90": "NH1" <-> "NH2" Residue "e ARG 112": "NH1" <-> "NH2" Residue "e ASP 116": "OD1" <-> "OD2" Residue "e TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 90": "NH1" <-> "NH2" Residue "g ARG 112": "NH1" <-> "NH2" Residue "g ASP 116": "OD1" <-> "OD2" Residue "g TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 90": "NH1" <-> "NH2" Residue "i ARG 112": "NH1" <-> "NH2" Residue "i ASP 116": "OD1" <-> "OD2" Residue "i TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 90": "NH1" <-> "NH2" Residue "k ARG 112": "NH1" <-> "NH2" Residue "k ASP 116": "OD1" <-> "OD2" Residue "k TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 90": "NH1" <-> "NH2" Residue "m ARG 112": "NH1" <-> "NH2" Residue "m ASP 116": "OD1" <-> "OD2" Residue "m TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 90": "NH1" <-> "NH2" Residue "A ARG 112": "NH1" <-> "NH2" Residue "A ASP 116": "OD1" <-> "OD2" Residue "A TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 90": "NH1" <-> "NH2" Residue "o ARG 112": "NH1" <-> "NH2" Residue "o ASP 116": "OD1" <-> "OD2" Residue "o TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 90": "NH1" <-> "NH2" Residue "q ARG 112": "NH1" <-> "NH2" Residue "q ASP 116": "OD1" <-> "OD2" Residue "q TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 90": "NH1" <-> "NH2" Residue "s ARG 112": "NH1" <-> "NH2" Residue "s ASP 116": "OD1" <-> "OD2" Residue "s TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 90": "NH1" <-> "NH2" Residue "u ARG 112": "NH1" <-> "NH2" Residue "u ASP 116": "OD1" <-> "OD2" Residue "u TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 90": "NH1" <-> "NH2" Residue "w ARG 112": "NH1" <-> "NH2" Residue "w ASP 116": "OD1" <-> "OD2" Residue "w TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ARG 90": "NH1" <-> "NH2" Residue "y ARG 112": "NH1" <-> "NH2" Residue "y ASP 116": "OD1" <-> "OD2" Residue "y TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA ARG 90": "NH1" <-> "NH2" Residue "AA ARG 112": "NH1" <-> "NH2" Residue "AA ASP 116": "OD1" <-> "OD2" Residue "AA TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC ARG 90": "NH1" <-> "NH2" Residue "AC ARG 112": "NH1" <-> "NH2" Residue "AC ASP 116": "OD1" <-> "OD2" Residue "AC TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE ARG 90": "NH1" <-> "NH2" Residue "AE ARG 112": "NH1" <-> "NH2" Residue "AE ASP 116": "OD1" <-> "OD2" Residue "AE TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG ARG 90": "NH1" <-> "NH2" Residue "AG ARG 112": "NH1" <-> "NH2" Residue "AG ASP 116": "OD1" <-> "OD2" Residue "AG TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI ARG 90": "NH1" <-> "NH2" Residue "AI ARG 112": "NH1" <-> "NH2" Residue "AI ASP 116": "OD1" <-> "OD2" Residue "AI TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK ARG 90": "NH1" <-> "NH2" Residue "AK ARG 112": "NH1" <-> "NH2" Residue "AK ASP 116": "OD1" <-> "OD2" Residue "AK TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AM PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AM PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AM ARG 90": "NH1" <-> "NH2" Residue "AM ARG 112": "NH1" <-> "NH2" Residue "AM ASP 116": "OD1" <-> "OD2" Residue "AM TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AM PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO ARG 90": "NH1" <-> "NH2" Residue "AO ARG 112": "NH1" <-> "NH2" Residue "AO ASP 116": "OD1" <-> "OD2" Residue "AO TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AQ PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AQ PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AQ ARG 90": "NH1" <-> "NH2" Residue "AQ ARG 112": "NH1" <-> "NH2" Residue "AQ ASP 116": "OD1" <-> "OD2" Residue "AQ TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AQ PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AS PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AS PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AS ARG 90": "NH1" <-> "NH2" Residue "AS ARG 112": "NH1" <-> "NH2" Residue "AS ASP 116": "OD1" <-> "OD2" Residue "AS TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AS PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU ARG 90": "NH1" <-> "NH2" Residue "AU ARG 112": "NH1" <-> "NH2" Residue "AU ASP 116": "OD1" <-> "OD2" Residue "AU TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AW PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AW PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AW ARG 90": "NH1" <-> "NH2" Residue "AW ARG 112": "NH1" <-> "NH2" Residue "AW ASP 116": "OD1" <-> "OD2" Residue "AW TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AW PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AY PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AY PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AY ARG 90": "NH1" <-> "NH2" Residue "AY ARG 112": "NH1" <-> "NH2" Residue "AY ASP 116": "OD1" <-> "OD2" Residue "AY TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AY PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A0 PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A0 PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A0 ARG 90": "NH1" <-> "NH2" Residue "A0 ARG 112": "NH1" <-> "NH2" Residue "A0 ASP 116": "OD1" <-> "OD2" Residue "A0 TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A0 PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 ARG 90": "NH1" <-> "NH2" Residue "A2 ARG 112": "NH1" <-> "NH2" Residue "A2 ASP 116": "OD1" <-> "OD2" Residue "A2 TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A4 PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A4 PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A4 ARG 90": "NH1" <-> "NH2" Residue "A4 ARG 112": "NH1" <-> "NH2" Residue "A4 ASP 116": "OD1" <-> "OD2" Residue "A4 TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A4 PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A6 PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A6 PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A6 ARG 90": "NH1" <-> "NH2" Residue "A6 ARG 112": "NH1" <-> "NH2" Residue "A6 ASP 116": "OD1" <-> "OD2" Residue "A6 TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A6 PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A8 PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A8 PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A8 ARG 90": "NH1" <-> "NH2" Residue "A8 ARG 112": "NH1" <-> "NH2" Residue "A8 ASP 116": "OD1" <-> "OD2" Residue "A8 TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A8 PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.14s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/modules/chem_data/mon_lib" Total number of atoms: 62916 Number of models: 1 Model: "" Number of chains: 98 Chain: "B" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "C" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "D" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "E" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "F" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "G" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "H" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "I" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "J" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "K" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "L" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "M" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "N" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "O" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "P" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "Q" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "S" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "T" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "U" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "V" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "W" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "X" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "Y" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "Z" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "0" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "1" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "2" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "3" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "4" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "5" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "6" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "7" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "8" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "9" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "a" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "b" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "c" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "d" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "e" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "f" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "g" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "h" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "i" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "j" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "k" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "l" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "m" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "n" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "A" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "R" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "o" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "p" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "q" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "r" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "s" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "t" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "u" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "v" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "w" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "x" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "y" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "z" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "AA" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "AB" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "AC" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "AD" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "AE" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "AF" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "AG" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "AH" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "AI" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "AJ" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "AK" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "AL" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "AM" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "AN" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "AO" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "AP" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "AQ" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "AR" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "AS" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "AT" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "AU" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "AV" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "AW" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "AX" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "AY" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "AZ" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "A0" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "A1" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "A2" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "A3" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "A4" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "A5" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "A6" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "A7" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "A8" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "A9" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Residues with excluded nonbonded symmetry interactions: 49 residue: pdb=" N AGLN B 39 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLN B 39 " occ=0.50 residue: pdb=" N AGLN D 39 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLN D 39 " occ=0.50 residue: pdb=" N AGLN F 39 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLN F 39 " occ=0.50 residue: pdb=" N AGLN H 39 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLN H 39 " occ=0.50 residue: pdb=" N AGLN J 39 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLN J 39 " occ=0.50 residue: pdb=" N AGLN L 39 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLN L 39 " occ=0.50 residue: pdb=" N AGLN N 39 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLN N 39 " occ=0.50 residue: pdb=" N AGLN P 39 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLN P 39 " occ=0.50 residue: pdb=" N AGLN S 39 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLN S 39 " occ=0.50 residue: pdb=" N AGLN U 39 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLN U 39 " occ=0.50 residue: pdb=" N AGLN W 39 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLN W 39 " occ=0.50 residue: pdb=" N AGLN Y 39 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLN Y 39 " occ=0.50 ... (remaining 37 not shown) Time building chain proxies: 44.09, per 1000 atoms: 0.70 Number of scatterers: 62916 At special positions: 0 Unit cell: (193.787, 193.787, 113.839, 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 49 16.00 P 147 15.00 O 12740 8.00 N 11074 7.00 C 38906 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: 20.14 Conformation dependent library (CDL) restraints added in 15.4 seconds 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 14700 Finding SS restraints... Secondary structure from input PDB file: 441 helices and 0 sheets defined 55.5% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 14.14 Creating SS restraints... Processing helix chain 'A' and resid 6 through 8 No H-bonds generated for 'chain 'A' and resid 6 through 8' Processing helix chain 'A' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEU A 13 " --> pdb=" O GLN A 9 " (cutoff:3.500A) Processing helix chain 'A' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE A 24 " --> pdb=" O PRO A 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS A 27 " --> pdb=" O LEU A 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN A 29 " --> pdb=" O ASN A 25 " (cutoff:3.500A) Processing helix chain 'A' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL A 44 " --> pdb=" O ALA A 40 " (cutoff:3.500A) Processing helix chain 'A' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU A 83 " --> pdb=" O LEU A 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU A 84 " --> pdb=" O VAL A 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY A 85 " --> pdb=" O THR A 81 " (cutoff:3.500A) Processing helix chain 'A' and resid 96 through 100 Processing helix chain 'A' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP A 109 " --> pdb=" O ALA A 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA A 110 " --> pdb=" O GLU A 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG A 112 " --> pdb=" O LEU A 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP A 115 " --> pdb=" O THR A 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA A 120 " --> pdb=" O ASP A 116 " (cutoff:3.500A) Processing helix chain 'A' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU A 132 " --> pdb=" O LEU A 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG A 134 " --> pdb=" O VAL A 130 " (cutoff:3.500A) Processing helix chain 'A' and resid 140 through 145 Processing helix chain 'B' and resid 6 through 8 No H-bonds generated for 'chain 'B' and resid 6 through 8' Processing helix chain 'B' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU B 13 " --> pdb=" O GLN B 9 " (cutoff:3.500A) Processing helix chain 'B' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE B 24 " --> pdb=" O PRO B 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYS B 27 " --> pdb=" O LEU B 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN B 29 " --> pdb=" O ASN B 25 " (cutoff:3.500A) Processing helix chain 'B' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL B 44 " --> pdb=" O ALA B 40 " (cutoff:3.500A) Processing helix chain 'B' and resid 76 through 85 removed outlier: 3.658A pdb=" N LEU B 83 " --> pdb=" O LEU B 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU B 84 " --> pdb=" O VAL B 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY B 85 " --> pdb=" O THR B 81 " (cutoff:3.500A) Processing helix chain 'B' and resid 96 through 100 Processing helix chain 'B' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASP B 109 " --> pdb=" O ALA B 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA B 110 " --> pdb=" O GLU B 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG B 112 " --> pdb=" O LEU B 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP B 115 " --> pdb=" O THR B 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA B 120 " --> pdb=" O ASP B 116 " (cutoff:3.500A) Processing helix chain 'B' and resid 128 through 134 removed outlier: 3.539A pdb=" N LEU B 132 " --> pdb=" O LEU B 128 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG B 134 " --> pdb=" O VAL B 130 " (cutoff:3.500A) Processing helix chain 'B' and resid 140 through 145 Processing helix chain 'D' and resid 6 through 8 No H-bonds generated for 'chain 'D' and resid 6 through 8' Processing helix chain 'D' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU D 13 " --> pdb=" O GLN D 9 " (cutoff:3.500A) Processing helix chain 'D' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE D 24 " --> pdb=" O PRO D 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYS D 27 " --> pdb=" O LEU D 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN D 29 " --> pdb=" O ASN D 25 " (cutoff:3.500A) Processing helix chain 'D' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL D 44 " --> pdb=" O ALA D 40 " (cutoff:3.500A) Processing helix chain 'D' and resid 76 through 85 removed outlier: 3.658A pdb=" N LEU D 83 " --> pdb=" O LEU D 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU D 84 " --> pdb=" O VAL D 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY D 85 " --> pdb=" O THR D 81 " (cutoff:3.500A) Processing helix chain 'D' and resid 96 through 100 Processing helix chain 'D' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASP D 109 " --> pdb=" O ALA D 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA D 110 " --> pdb=" O GLU D 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG D 112 " --> pdb=" O LEU D 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP D 115 " --> pdb=" O THR D 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA D 120 " --> pdb=" O ASP D 116 " (cutoff:3.500A) Processing helix chain 'D' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU D 132 " --> pdb=" O LEU D 128 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ARG D 134 " --> pdb=" O VAL D 130 " (cutoff:3.500A) Processing helix chain 'D' and resid 140 through 145 Processing helix chain 'F' and resid 6 through 8 No H-bonds generated for 'chain 'F' and resid 6 through 8' Processing helix chain 'F' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU F 13 " --> pdb=" O GLN F 9 " (cutoff:3.500A) Processing helix chain 'F' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE F 24 " --> pdb=" O PRO F 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS F 27 " --> pdb=" O LEU F 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN F 29 " --> pdb=" O ASN F 25 " (cutoff:3.500A) Processing helix chain 'F' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL F 44 " --> pdb=" O ALA F 40 " (cutoff:3.500A) Processing helix chain 'F' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU F 83 " --> pdb=" O LEU F 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU F 84 " --> pdb=" O VAL F 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY F 85 " --> pdb=" O THR F 81 " (cutoff:3.500A) Processing helix chain 'F' and resid 96 through 100 Processing helix chain 'F' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP F 109 " --> pdb=" O ALA F 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA F 110 " --> pdb=" O GLU F 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG F 112 " --> pdb=" O LEU F 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP F 115 " --> pdb=" O THR F 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA F 120 " --> pdb=" O ASP F 116 " (cutoff:3.500A) Processing helix chain 'F' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU F 132 " --> pdb=" O LEU F 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG F 134 " --> pdb=" O VAL F 130 " (cutoff:3.500A) Processing helix chain 'F' and resid 140 through 145 Processing helix chain 'H' and resid 6 through 8 No H-bonds generated for 'chain 'H' and resid 6 through 8' Processing helix chain 'H' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU H 13 " --> pdb=" O GLN H 9 " (cutoff:3.500A) Processing helix chain 'H' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILE H 24 " --> pdb=" O PRO H 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS H 27 " --> pdb=" O LEU H 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASN H 29 " --> pdb=" O ASN H 25 " (cutoff:3.500A) Processing helix chain 'H' and resid 37 through 46 removed outlier: 3.748A pdb=" N VAL H 44 " --> pdb=" O ALA H 40 " (cutoff:3.500A) Processing helix chain 'H' and resid 76 through 85 removed outlier: 3.658A pdb=" N LEU H 83 " --> pdb=" O LEU H 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU H 84 " --> pdb=" O VAL H 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY H 85 " --> pdb=" O THR H 81 " (cutoff:3.500A) Processing helix chain 'H' and resid 96 through 100 Processing helix chain 'H' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP H 109 " --> pdb=" O ALA H 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA H 110 " --> pdb=" O GLU H 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG H 112 " --> pdb=" O LEU H 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP H 115 " --> pdb=" O THR H 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA H 120 " --> pdb=" O ASP H 116 " (cutoff:3.500A) Processing helix chain 'H' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU H 132 " --> pdb=" O LEU H 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG H 134 " --> pdb=" O VAL H 130 " (cutoff:3.500A) Processing helix chain 'H' and resid 140 through 145 Processing helix chain 'J' and resid 6 through 8 No H-bonds generated for 'chain 'J' and resid 6 through 8' Processing helix chain 'J' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU J 13 " --> pdb=" O GLN J 9 " (cutoff:3.500A) Processing helix chain 'J' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE J 24 " --> pdb=" O PRO J 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYS J 27 " --> pdb=" O LEU J 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN J 29 " --> pdb=" O ASN J 25 " (cutoff:3.500A) Processing helix chain 'J' and resid 37 through 46 removed outlier: 3.748A pdb=" N VAL J 44 " --> pdb=" O ALA J 40 " (cutoff:3.500A) Processing helix chain 'J' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU J 83 " --> pdb=" O LEU J 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU J 84 " --> pdb=" O VAL J 80 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLY J 85 " --> pdb=" O THR J 81 " (cutoff:3.500A) Processing helix chain 'J' and resid 96 through 100 Processing helix chain 'J' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP J 109 " --> pdb=" O ALA J 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA J 110 " --> pdb=" O GLU J 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG J 112 " --> pdb=" O LEU J 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP J 115 " --> pdb=" O THR J 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA J 120 " --> pdb=" O ASP J 116 " (cutoff:3.500A) Processing helix chain 'J' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU J 132 " --> pdb=" O LEU J 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG J 134 " --> pdb=" O VAL J 130 " (cutoff:3.500A) Processing helix chain 'J' and resid 140 through 145 Processing helix chain 'L' and resid 6 through 8 No H-bonds generated for 'chain 'L' and resid 6 through 8' Processing helix chain 'L' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEU L 13 " --> pdb=" O GLN L 9 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILE L 24 " --> pdb=" O PRO L 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYS L 27 " --> pdb=" O LEU L 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN L 29 " --> pdb=" O ASN L 25 " (cutoff:3.500A) Processing helix chain 'L' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL L 44 " --> pdb=" O ALA L 40 " (cutoff:3.500A) Processing helix chain 'L' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU L 83 " --> pdb=" O LEU L 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU L 84 " --> pdb=" O VAL L 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY L 85 " --> pdb=" O THR L 81 " (cutoff:3.500A) Processing helix chain 'L' and resid 96 through 100 Processing helix chain 'L' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP L 109 " --> pdb=" O ALA L 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA L 110 " --> pdb=" O GLU L 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG L 112 " --> pdb=" O LEU L 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP L 115 " --> pdb=" O THR L 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA L 120 " --> pdb=" O ASP L 116 " (cutoff:3.500A) Processing helix chain 'L' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU L 132 " --> pdb=" O LEU L 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG L 134 " --> pdb=" O VAL L 130 " (cutoff:3.500A) Processing helix chain 'L' and resid 140 through 145 Processing helix chain 'N' and resid 6 through 8 No H-bonds generated for 'chain 'N' and resid 6 through 8' Processing helix chain 'N' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU N 13 " --> pdb=" O GLN N 9 " (cutoff:3.500A) Processing helix chain 'N' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE N 24 " --> pdb=" O PRO N 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS N 27 " --> pdb=" O LEU N 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN N 29 " --> pdb=" O ASN N 25 " (cutoff:3.500A) Processing helix chain 'N' and resid 37 through 46 removed outlier: 3.748A pdb=" N VAL N 44 " --> pdb=" O ALA N 40 " (cutoff:3.500A) Processing helix chain 'N' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU N 83 " --> pdb=" O LEU N 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU N 84 " --> pdb=" O VAL N 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY N 85 " --> pdb=" O THR N 81 " (cutoff:3.500A) Processing helix chain 'N' and resid 96 through 100 Processing helix chain 'N' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP N 109 " --> pdb=" O ALA N 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA N 110 " --> pdb=" O GLU N 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG N 112 " --> pdb=" O LEU N 108 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP N 115 " --> pdb=" O THR N 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA N 120 " --> pdb=" O ASP N 116 " (cutoff:3.500A) Processing helix chain 'N' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU N 132 " --> pdb=" O LEU N 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG N 134 " --> pdb=" O VAL N 130 " (cutoff:3.500A) Processing helix chain 'N' and resid 140 through 145 Processing helix chain 'P' and resid 6 through 8 No H-bonds generated for 'chain 'P' and resid 6 through 8' Processing helix chain 'P' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU P 13 " --> pdb=" O GLN P 9 " (cutoff:3.500A) Processing helix chain 'P' and resid 19 through 31 removed outlier: 3.743A pdb=" N ILE P 24 " --> pdb=" O PRO P 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS P 27 " --> pdb=" O LEU P 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN P 29 " --> pdb=" O ASN P 25 " (cutoff:3.500A) Processing helix chain 'P' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL P 44 " --> pdb=" O ALA P 40 " (cutoff:3.500A) Processing helix chain 'P' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU P 83 " --> pdb=" O LEU P 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU P 84 " --> pdb=" O VAL P 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY P 85 " --> pdb=" O THR P 81 " (cutoff:3.500A) Processing helix chain 'P' and resid 96 through 100 Processing helix chain 'P' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP P 109 " --> pdb=" O ALA P 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA P 110 " --> pdb=" O GLU P 106 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARG P 112 " --> pdb=" O LEU P 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP P 115 " --> pdb=" O THR P 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA P 120 " --> pdb=" O ASP P 116 " (cutoff:3.500A) Processing helix chain 'P' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU P 132 " --> pdb=" O LEU P 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG P 134 " --> pdb=" O VAL P 130 " (cutoff:3.500A) Processing helix chain 'P' and resid 140 through 145 Processing helix chain 'S' and resid 6 through 8 No H-bonds generated for 'chain 'S' and resid 6 through 8' Processing helix chain 'S' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU S 13 " --> pdb=" O GLN S 9 " (cutoff:3.500A) Processing helix chain 'S' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE S 24 " --> pdb=" O PRO S 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYS S 27 " --> pdb=" O LEU S 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASN S 29 " --> pdb=" O ASN S 25 " (cutoff:3.500A) Processing helix chain 'S' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL S 44 " --> pdb=" O ALA S 40 " (cutoff:3.500A) Processing helix chain 'S' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU S 83 " --> pdb=" O LEU S 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU S 84 " --> pdb=" O VAL S 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY S 85 " --> pdb=" O THR S 81 " (cutoff:3.500A) Processing helix chain 'S' and resid 96 through 100 Processing helix chain 'S' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASP S 109 " --> pdb=" O ALA S 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA S 110 " --> pdb=" O GLU S 106 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ARG S 112 " --> pdb=" O LEU S 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP S 115 " --> pdb=" O THR S 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA S 120 " --> pdb=" O ASP S 116 " (cutoff:3.500A) Processing helix chain 'S' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU S 132 " --> pdb=" O LEU S 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG S 134 " --> pdb=" O VAL S 130 " (cutoff:3.500A) Processing helix chain 'S' and resid 140 through 145 Processing helix chain 'U' and resid 6 through 8 No H-bonds generated for 'chain 'U' and resid 6 through 8' Processing helix chain 'U' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEU U 13 " --> pdb=" O GLN U 9 " (cutoff:3.500A) Processing helix chain 'U' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE U 24 " --> pdb=" O PRO U 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS U 27 " --> pdb=" O LEU U 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN U 29 " --> pdb=" O ASN U 25 " (cutoff:3.500A) Processing helix chain 'U' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL U 44 " --> pdb=" O ALA U 40 " (cutoff:3.500A) Processing helix chain 'U' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU U 83 " --> pdb=" O LEU U 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU U 84 " --> pdb=" O VAL U 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY U 85 " --> pdb=" O THR U 81 " (cutoff:3.500A) Processing helix chain 'U' and resid 96 through 100 Processing helix chain 'U' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASP U 109 " --> pdb=" O ALA U 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA U 110 " --> pdb=" O GLU U 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG U 112 " --> pdb=" O LEU U 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP U 115 " --> pdb=" O THR U 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA U 120 " --> pdb=" O ASP U 116 " (cutoff:3.500A) Processing helix chain 'U' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU U 132 " --> pdb=" O LEU U 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG U 134 " --> pdb=" O VAL U 130 " (cutoff:3.500A) Processing helix chain 'U' and resid 140 through 145 Processing helix chain 'W' and resid 6 through 8 No H-bonds generated for 'chain 'W' and resid 6 through 8' Processing helix chain 'W' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU W 13 " --> pdb=" O GLN W 9 " (cutoff:3.500A) Processing helix chain 'W' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE W 24 " --> pdb=" O PRO W 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYS W 27 " --> pdb=" O LEU W 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASN W 29 " --> pdb=" O ASN W 25 " (cutoff:3.500A) Processing helix chain 'W' and resid 37 through 46 removed outlier: 3.748A pdb=" N VAL W 44 " --> pdb=" O ALA W 40 " (cutoff:3.500A) Processing helix chain 'W' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU W 83 " --> pdb=" O LEU W 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU W 84 " --> pdb=" O VAL W 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY W 85 " --> pdb=" O THR W 81 " (cutoff:3.500A) Processing helix chain 'W' and resid 96 through 100 Processing helix chain 'W' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASP W 109 " --> pdb=" O ALA W 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA W 110 " --> pdb=" O GLU W 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG W 112 " --> pdb=" O LEU W 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP W 115 " --> pdb=" O THR W 111 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ALA W 120 " --> pdb=" O ASP W 116 " (cutoff:3.500A) Processing helix chain 'W' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU W 132 " --> pdb=" O LEU W 128 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG W 134 " --> pdb=" O VAL W 130 " (cutoff:3.500A) Processing helix chain 'W' and resid 140 through 145 Processing helix chain 'Y' and resid 6 through 8 No H-bonds generated for 'chain 'Y' and resid 6 through 8' Processing helix chain 'Y' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEU Y 13 " --> pdb=" O GLN Y 9 " (cutoff:3.500A) Processing helix chain 'Y' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILE Y 24 " --> pdb=" O PRO Y 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYS Y 27 " --> pdb=" O LEU Y 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN Y 29 " --> pdb=" O ASN Y 25 " (cutoff:3.500A) Processing helix chain 'Y' and resid 37 through 46 removed outlier: 3.750A pdb=" N VAL Y 44 " --> pdb=" O ALA Y 40 " (cutoff:3.500A) Processing helix chain 'Y' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU Y 83 " --> pdb=" O LEU Y 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU Y 84 " --> pdb=" O VAL Y 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY Y 85 " --> pdb=" O THR Y 81 " (cutoff:3.500A) Processing helix chain 'Y' and resid 96 through 100 Processing helix chain 'Y' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASP Y 109 " --> pdb=" O ALA Y 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA Y 110 " --> pdb=" O GLU Y 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG Y 112 " --> pdb=" O LEU Y 108 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ASP Y 115 " --> pdb=" O THR Y 111 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ALA Y 120 " --> pdb=" O ASP Y 116 " (cutoff:3.500A) Processing helix chain 'Y' and resid 128 through 134 removed outlier: 3.541A pdb=" N LEU Y 132 " --> pdb=" O LEU Y 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG Y 134 " --> pdb=" O VAL Y 130 " (cutoff:3.500A) Processing helix chain 'Y' and resid 140 through 145 Processing helix chain '0' and resid 6 through 8 No H-bonds generated for 'chain '0' and resid 6 through 8' Processing helix chain '0' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU 0 13 " --> pdb=" O GLN 0 9 " (cutoff:3.500A) Processing helix chain '0' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE 0 24 " --> pdb=" O PRO 0 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS 0 27 " --> pdb=" O LEU 0 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN 0 29 " --> pdb=" O ASN 0 25 " (cutoff:3.500A) Processing helix chain '0' and resid 37 through 46 removed outlier: 3.748A pdb=" N VAL 0 44 " --> pdb=" O ALA 0 40 " (cutoff:3.500A) Processing helix chain '0' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU 0 83 " --> pdb=" O LEU 0 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU 0 84 " --> pdb=" O VAL 0 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY 0 85 " --> pdb=" O THR 0 81 " (cutoff:3.500A) Processing helix chain '0' and resid 96 through 100 Processing helix chain '0' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP 0 109 " --> pdb=" O ALA 0 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA 0 110 " --> pdb=" O GLU 0 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG 0 112 " --> pdb=" O LEU 0 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP 0 115 " --> pdb=" O THR 0 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA 0 120 " --> pdb=" O ASP 0 116 " (cutoff:3.500A) Processing helix chain '0' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU 0 132 " --> pdb=" O LEU 0 128 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG 0 134 " --> pdb=" O VAL 0 130 " (cutoff:3.500A) Processing helix chain '0' and resid 140 through 145 Processing helix chain '2' and resid 6 through 8 No H-bonds generated for 'chain '2' and resid 6 through 8' Processing helix chain '2' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU 2 13 " --> pdb=" O GLN 2 9 " (cutoff:3.500A) Processing helix chain '2' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE 2 24 " --> pdb=" O PRO 2 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYS 2 27 " --> pdb=" O LEU 2 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN 2 29 " --> pdb=" O ASN 2 25 " (cutoff:3.500A) Processing helix chain '2' and resid 37 through 46 removed outlier: 3.748A pdb=" N VAL 2 44 " --> pdb=" O ALA 2 40 " (cutoff:3.500A) Processing helix chain '2' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU 2 83 " --> pdb=" O LEU 2 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU 2 84 " --> pdb=" O VAL 2 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY 2 85 " --> pdb=" O THR 2 81 " (cutoff:3.500A) Processing helix chain '2' and resid 96 through 100 Processing helix chain '2' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP 2 109 " --> pdb=" O ALA 2 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA 2 110 " --> pdb=" O GLU 2 106 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARG 2 112 " --> pdb=" O LEU 2 108 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP 2 115 " --> pdb=" O THR 2 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA 2 120 " --> pdb=" O ASP 2 116 " (cutoff:3.500A) Processing helix chain '2' and resid 128 through 134 removed outlier: 3.539A pdb=" N LEU 2 132 " --> pdb=" O LEU 2 128 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ARG 2 134 " --> pdb=" O VAL 2 130 " (cutoff:3.500A) Processing helix chain '2' and resid 140 through 145 Processing helix chain '4' and resid 6 through 8 No H-bonds generated for 'chain '4' and resid 6 through 8' Processing helix chain '4' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU 4 13 " --> pdb=" O GLN 4 9 " (cutoff:3.500A) Processing helix chain '4' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE 4 24 " --> pdb=" O PRO 4 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS 4 27 " --> pdb=" O LEU 4 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASN 4 29 " --> pdb=" O ASN 4 25 " (cutoff:3.500A) Processing helix chain '4' and resid 37 through 46 removed outlier: 3.750A pdb=" N VAL 4 44 " --> pdb=" O ALA 4 40 " (cutoff:3.500A) Processing helix chain '4' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU 4 83 " --> pdb=" O LEU 4 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU 4 84 " --> pdb=" O VAL 4 80 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLY 4 85 " --> pdb=" O THR 4 81 " (cutoff:3.500A) Processing helix chain '4' and resid 96 through 100 Processing helix chain '4' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASP 4 109 " --> pdb=" O ALA 4 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA 4 110 " --> pdb=" O GLU 4 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG 4 112 " --> pdb=" O LEU 4 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP 4 115 " --> pdb=" O THR 4 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA 4 120 " --> pdb=" O ASP 4 116 " (cutoff:3.500A) Processing helix chain '4' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU 4 132 " --> pdb=" O LEU 4 128 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG 4 134 " --> pdb=" O VAL 4 130 " (cutoff:3.500A) Processing helix chain '4' and resid 140 through 145 Processing helix chain '6' and resid 6 through 8 No H-bonds generated for 'chain '6' and resid 6 through 8' Processing helix chain '6' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU 6 13 " --> pdb=" O GLN 6 9 " (cutoff:3.500A) Processing helix chain '6' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILE 6 24 " --> pdb=" O PRO 6 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS 6 27 " --> pdb=" O LEU 6 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN 6 29 " --> pdb=" O ASN 6 25 " (cutoff:3.500A) Processing helix chain '6' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL 6 44 " --> pdb=" O ALA 6 40 " (cutoff:3.500A) Processing helix chain '6' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU 6 83 " --> pdb=" O LEU 6 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU 6 84 " --> pdb=" O VAL 6 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY 6 85 " --> pdb=" O THR 6 81 " (cutoff:3.500A) Processing helix chain '6' and resid 96 through 100 Processing helix chain '6' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP 6 109 " --> pdb=" O ALA 6 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA 6 110 " --> pdb=" O GLU 6 106 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARG 6 112 " --> pdb=" O LEU 6 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP 6 115 " --> pdb=" O THR 6 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA 6 120 " --> pdb=" O ASP 6 116 " (cutoff:3.500A) Processing helix chain '6' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU 6 132 " --> pdb=" O LEU 6 128 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG 6 134 " --> pdb=" O VAL 6 130 " (cutoff:3.500A) Processing helix chain '6' and resid 140 through 145 Processing helix chain '8' and resid 6 through 8 No H-bonds generated for 'chain '8' and resid 6 through 8' Processing helix chain '8' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU 8 13 " --> pdb=" O GLN 8 9 " (cutoff:3.500A) Processing helix chain '8' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILE 8 24 " --> pdb=" O PRO 8 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS 8 27 " --> pdb=" O LEU 8 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN 8 29 " --> pdb=" O ASN 8 25 " (cutoff:3.500A) Processing helix chain '8' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL 8 44 " --> pdb=" O ALA 8 40 " (cutoff:3.500A) Processing helix chain '8' and resid 76 through 85 removed outlier: 3.658A pdb=" N LEU 8 83 " --> pdb=" O LEU 8 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU 8 84 " --> pdb=" O VAL 8 80 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLY 8 85 " --> pdb=" O THR 8 81 " (cutoff:3.500A) Processing helix chain '8' and resid 96 through 100 Processing helix chain '8' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP 8 109 " --> pdb=" O ALA 8 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA 8 110 " --> pdb=" O GLU 8 106 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARG 8 112 " --> pdb=" O LEU 8 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP 8 115 " --> pdb=" O THR 8 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA 8 120 " --> pdb=" O ASP 8 116 " (cutoff:3.500A) Processing helix chain '8' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU 8 132 " --> pdb=" O LEU 8 128 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG 8 134 " --> pdb=" O VAL 8 130 " (cutoff:3.500A) Processing helix chain '8' and resid 140 through 145 Processing helix chain 'a' and resid 6 through 8 No H-bonds generated for 'chain 'a' and resid 6 through 8' Processing helix chain 'a' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEU a 13 " --> pdb=" O GLN a 9 " (cutoff:3.500A) Processing helix chain 'a' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE a 24 " --> pdb=" O PRO a 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS a 27 " --> pdb=" O LEU a 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASN a 29 " --> pdb=" O ASN a 25 " (cutoff:3.500A) Processing helix chain 'a' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL a 44 " --> pdb=" O ALA a 40 " (cutoff:3.500A) Processing helix chain 'a' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU a 83 " --> pdb=" O LEU a 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU a 84 " --> pdb=" O VAL a 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY a 85 " --> pdb=" O THR a 81 " (cutoff:3.500A) Processing helix chain 'a' and resid 96 through 100 Processing helix chain 'a' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASP a 109 " --> pdb=" O ALA a 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA a 110 " --> pdb=" O GLU a 106 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ARG a 112 " --> pdb=" O LEU a 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP a 115 " --> pdb=" O THR a 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA a 120 " --> pdb=" O ASP a 116 " (cutoff:3.500A) Processing helix chain 'a' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU a 132 " --> pdb=" O LEU a 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG a 134 " --> pdb=" O VAL a 130 " (cutoff:3.500A) Processing helix chain 'a' and resid 140 through 145 Processing helix chain 'c' and resid 6 through 8 No H-bonds generated for 'chain 'c' and resid 6 through 8' Processing helix chain 'c' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEU c 13 " --> pdb=" O GLN c 9 " (cutoff:3.500A) Processing helix chain 'c' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILE c 24 " --> pdb=" O PRO c 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS c 27 " --> pdb=" O LEU c 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASN c 29 " --> pdb=" O ASN c 25 " (cutoff:3.500A) Processing helix chain 'c' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL c 44 " --> pdb=" O ALA c 40 " (cutoff:3.500A) Processing helix chain 'c' and resid 76 through 85 removed outlier: 3.658A pdb=" N LEU c 83 " --> pdb=" O LEU c 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU c 84 " --> pdb=" O VAL c 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY c 85 " --> pdb=" O THR c 81 " (cutoff:3.500A) Processing helix chain 'c' and resid 96 through 100 Processing helix chain 'c' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASP c 109 " --> pdb=" O ALA c 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA c 110 " --> pdb=" O GLU c 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG c 112 " --> pdb=" O LEU c 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP c 115 " --> pdb=" O THR c 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA c 120 " --> pdb=" O ASP c 116 " (cutoff:3.500A) Processing helix chain 'c' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU c 132 " --> pdb=" O LEU c 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG c 134 " --> pdb=" O VAL c 130 " (cutoff:3.500A) Processing helix chain 'c' and resid 140 through 145 Processing helix chain 'e' and resid 6 through 8 No H-bonds generated for 'chain 'e' and resid 6 through 8' Processing helix chain 'e' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU e 13 " --> pdb=" O GLN e 9 " (cutoff:3.500A) Processing helix chain 'e' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE e 24 " --> pdb=" O PRO e 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYS e 27 " --> pdb=" O LEU e 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN e 29 " --> pdb=" O ASN e 25 " (cutoff:3.500A) Processing helix chain 'e' and resid 37 through 46 removed outlier: 3.748A pdb=" N VAL e 44 " --> pdb=" O ALA e 40 " (cutoff:3.500A) Processing helix chain 'e' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU e 83 " --> pdb=" O LEU e 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU e 84 " --> pdb=" O VAL e 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY e 85 " --> pdb=" O THR e 81 " (cutoff:3.500A) Processing helix chain 'e' and resid 96 through 100 Processing helix chain 'e' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP e 109 " --> pdb=" O ALA e 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA e 110 " --> pdb=" O GLU e 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG e 112 " --> pdb=" O LEU e 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP e 115 " --> pdb=" O THR e 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA e 120 " --> pdb=" O ASP e 116 " (cutoff:3.500A) Processing helix chain 'e' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU e 132 " --> pdb=" O LEU e 128 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG e 134 " --> pdb=" O VAL e 130 " (cutoff:3.500A) Processing helix chain 'e' and resid 140 through 145 Processing helix chain 'g' and resid 6 through 8 No H-bonds generated for 'chain 'g' and resid 6 through 8' Processing helix chain 'g' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEU g 13 " --> pdb=" O GLN g 9 " (cutoff:3.500A) Processing helix chain 'g' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE g 24 " --> pdb=" O PRO g 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYS g 27 " --> pdb=" O LEU g 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASN g 29 " --> pdb=" O ASN g 25 " (cutoff:3.500A) Processing helix chain 'g' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL g 44 " --> pdb=" O ALA g 40 " (cutoff:3.500A) Processing helix chain 'g' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU g 83 " --> pdb=" O LEU g 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU g 84 " --> pdb=" O VAL g 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY g 85 " --> pdb=" O THR g 81 " (cutoff:3.500A) Processing helix chain 'g' and resid 96 through 100 Processing helix chain 'g' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP g 109 " --> pdb=" O ALA g 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA g 110 " --> pdb=" O GLU g 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG g 112 " --> pdb=" O LEU g 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP g 115 " --> pdb=" O THR g 111 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ALA g 120 " --> pdb=" O ASP g 116 " (cutoff:3.500A) Processing helix chain 'g' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU g 132 " --> pdb=" O LEU g 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG g 134 " --> pdb=" O VAL g 130 " (cutoff:3.500A) Processing helix chain 'g' and resid 140 through 145 Processing helix chain 'i' and resid 6 through 8 No H-bonds generated for 'chain 'i' and resid 6 through 8' Processing helix chain 'i' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEU i 13 " --> pdb=" O GLN i 9 " (cutoff:3.500A) Processing helix chain 'i' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE i 24 " --> pdb=" O PRO i 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS i 27 " --> pdb=" O LEU i 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN i 29 " --> pdb=" O ASN i 25 " (cutoff:3.500A) Processing helix chain 'i' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL i 44 " --> pdb=" O ALA i 40 " (cutoff:3.500A) Processing helix chain 'i' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU i 83 " --> pdb=" O LEU i 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU i 84 " --> pdb=" O VAL i 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY i 85 " --> pdb=" O THR i 81 " (cutoff:3.500A) Processing helix chain 'i' and resid 96 through 100 Processing helix chain 'i' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP i 109 " --> pdb=" O ALA i 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA i 110 " --> pdb=" O GLU i 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG i 112 " --> pdb=" O LEU i 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP i 115 " --> pdb=" O THR i 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA i 120 " --> pdb=" O ASP i 116 " (cutoff:3.500A) Processing helix chain 'i' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU i 132 " --> pdb=" O LEU i 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG i 134 " --> pdb=" O VAL i 130 " (cutoff:3.500A) Processing helix chain 'i' and resid 140 through 145 Processing helix chain 'k' and resid 6 through 8 No H-bonds generated for 'chain 'k' and resid 6 through 8' Processing helix chain 'k' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEU k 13 " --> pdb=" O GLN k 9 " (cutoff:3.500A) Processing helix chain 'k' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE k 24 " --> pdb=" O PRO k 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS k 27 " --> pdb=" O LEU k 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASN k 29 " --> pdb=" O ASN k 25 " (cutoff:3.500A) Processing helix chain 'k' and resid 37 through 46 removed outlier: 3.748A pdb=" N VAL k 44 " --> pdb=" O ALA k 40 " (cutoff:3.500A) Processing helix chain 'k' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU k 83 " --> pdb=" O LEU k 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU k 84 " --> pdb=" O VAL k 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY k 85 " --> pdb=" O THR k 81 " (cutoff:3.500A) Processing helix chain 'k' and resid 96 through 100 Processing helix chain 'k' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP k 109 " --> pdb=" O ALA k 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA k 110 " --> pdb=" O GLU k 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG k 112 " --> pdb=" O LEU k 108 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP k 115 " --> pdb=" O THR k 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA k 120 " --> pdb=" O ASP k 116 " (cutoff:3.500A) Processing helix chain 'k' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU k 132 " --> pdb=" O LEU k 128 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG k 134 " --> pdb=" O VAL k 130 " (cutoff:3.500A) Processing helix chain 'k' and resid 140 through 145 Processing helix chain 'm' and resid 6 through 8 No H-bonds generated for 'chain 'm' and resid 6 through 8' Processing helix chain 'm' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU m 13 " --> pdb=" O GLN m 9 " (cutoff:3.500A) Processing helix chain 'm' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE m 24 " --> pdb=" O PRO m 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYS m 27 " --> pdb=" O LEU m 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN m 29 " --> pdb=" O ASN m 25 " (cutoff:3.500A) Processing helix chain 'm' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL m 44 " --> pdb=" O ALA m 40 " (cutoff:3.500A) Processing helix chain 'm' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU m 83 " --> pdb=" O LEU m 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU m 84 " --> pdb=" O VAL m 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY m 85 " --> pdb=" O THR m 81 " (cutoff:3.500A) Processing helix chain 'm' and resid 96 through 100 Processing helix chain 'm' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP m 109 " --> pdb=" O ALA m 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA m 110 " --> pdb=" O GLU m 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG m 112 " --> pdb=" O LEU m 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP m 115 " --> pdb=" O THR m 111 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ALA m 120 " --> pdb=" O ASP m 116 " (cutoff:3.500A) Processing helix chain 'm' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU m 132 " --> pdb=" O LEU m 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG m 134 " --> pdb=" O VAL m 130 " (cutoff:3.500A) Processing helix chain 'm' and resid 140 through 145 Processing helix chain 'o' and resid 6 through 8 No H-bonds generated for 'chain 'o' and resid 6 through 8' Processing helix chain 'o' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEU o 13 " --> pdb=" O GLN o 9 " (cutoff:3.500A) Processing helix chain 'o' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILE o 24 " --> pdb=" O PRO o 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS o 27 " --> pdb=" O LEU o 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN o 29 " --> pdb=" O ASN o 25 " (cutoff:3.500A) Processing helix chain 'o' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL o 44 " --> pdb=" O ALA o 40 " (cutoff:3.500A) Processing helix chain 'o' and resid 76 through 85 removed outlier: 3.658A pdb=" N LEU o 83 " --> pdb=" O LEU o 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU o 84 " --> pdb=" O VAL o 80 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLY o 85 " --> pdb=" O THR o 81 " (cutoff:3.500A) Processing helix chain 'o' and resid 96 through 100 Processing helix chain 'o' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASP o 109 " --> pdb=" O ALA o 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA o 110 " --> pdb=" O GLU o 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG o 112 " --> pdb=" O LEU o 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP o 115 " --> pdb=" O THR o 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA o 120 " --> pdb=" O ASP o 116 " (cutoff:3.500A) Processing helix chain 'o' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU o 132 " --> pdb=" O LEU o 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG o 134 " --> pdb=" O VAL o 130 " (cutoff:3.500A) Processing helix chain 'o' and resid 140 through 145 Processing helix chain 'q' and resid 6 through 8 No H-bonds generated for 'chain 'q' and resid 6 through 8' Processing helix chain 'q' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEU q 13 " --> pdb=" O GLN q 9 " (cutoff:3.500A) Processing helix chain 'q' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILE q 24 " --> pdb=" O PRO q 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS q 27 " --> pdb=" O LEU q 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN q 29 " --> pdb=" O ASN q 25 " (cutoff:3.500A) Processing helix chain 'q' and resid 37 through 46 removed outlier: 3.748A pdb=" N VAL q 44 " --> pdb=" O ALA q 40 " (cutoff:3.500A) Processing helix chain 'q' and resid 76 through 85 removed outlier: 3.658A pdb=" N LEU q 83 " --> pdb=" O LEU q 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU q 84 " --> pdb=" O VAL q 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY q 85 " --> pdb=" O THR q 81 " (cutoff:3.500A) Processing helix chain 'q' and resid 96 through 100 Processing helix chain 'q' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP q 109 " --> pdb=" O ALA q 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA q 110 " --> pdb=" O GLU q 106 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARG q 112 " --> pdb=" O LEU q 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP q 115 " --> pdb=" O THR q 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA q 120 " --> pdb=" O ASP q 116 " (cutoff:3.500A) Processing helix chain 'q' and resid 128 through 134 removed outlier: 3.541A pdb=" N LEU q 132 " --> pdb=" O LEU q 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG q 134 " --> pdb=" O VAL q 130 " (cutoff:3.500A) Processing helix chain 'q' and resid 140 through 145 Processing helix chain 's' and resid 6 through 8 No H-bonds generated for 'chain 's' and resid 6 through 8' Processing helix chain 's' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEU s 13 " --> pdb=" O GLN s 9 " (cutoff:3.500A) Processing helix chain 's' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE s 24 " --> pdb=" O PRO s 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS s 27 " --> pdb=" O LEU s 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN s 29 " --> pdb=" O ASN s 25 " (cutoff:3.500A) Processing helix chain 's' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL s 44 " --> pdb=" O ALA s 40 " (cutoff:3.500A) Processing helix chain 's' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU s 83 " --> pdb=" O LEU s 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU s 84 " --> pdb=" O VAL s 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY s 85 " --> pdb=" O THR s 81 " (cutoff:3.500A) Processing helix chain 's' and resid 96 through 100 Processing helix chain 's' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP s 109 " --> pdb=" O ALA s 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA s 110 " --> pdb=" O GLU s 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG s 112 " --> pdb=" O LEU s 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP s 115 " --> pdb=" O THR s 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA s 120 " --> pdb=" O ASP s 116 " (cutoff:3.500A) Processing helix chain 's' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU s 132 " --> pdb=" O LEU s 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG s 134 " --> pdb=" O VAL s 130 " (cutoff:3.500A) Processing helix chain 's' and resid 140 through 145 Processing helix chain 'u' and resid 6 through 8 No H-bonds generated for 'chain 'u' and resid 6 through 8' Processing helix chain 'u' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU u 13 " --> pdb=" O GLN u 9 " (cutoff:3.500A) Processing helix chain 'u' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE u 24 " --> pdb=" O PRO u 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS u 27 " --> pdb=" O LEU u 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN u 29 " --> pdb=" O ASN u 25 " (cutoff:3.500A) Processing helix chain 'u' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL u 44 " --> pdb=" O ALA u 40 " (cutoff:3.500A) Processing helix chain 'u' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU u 83 " --> pdb=" O LEU u 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU u 84 " --> pdb=" O VAL u 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY u 85 " --> pdb=" O THR u 81 " (cutoff:3.500A) Processing helix chain 'u' and resid 96 through 100 Processing helix chain 'u' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP u 109 " --> pdb=" O ALA u 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA u 110 " --> pdb=" O GLU u 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG u 112 " --> pdb=" O LEU u 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP u 115 " --> pdb=" O THR u 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA u 120 " --> pdb=" O ASP u 116 " (cutoff:3.500A) Processing helix chain 'u' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU u 132 " --> pdb=" O LEU u 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG u 134 " --> pdb=" O VAL u 130 " (cutoff:3.500A) Processing helix chain 'u' and resid 140 through 145 Processing helix chain 'w' and resid 6 through 8 No H-bonds generated for 'chain 'w' and resid 6 through 8' Processing helix chain 'w' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEU w 13 " --> pdb=" O GLN w 9 " (cutoff:3.500A) Processing helix chain 'w' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE w 24 " --> pdb=" O PRO w 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS w 27 " --> pdb=" O LEU w 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN w 29 " --> pdb=" O ASN w 25 " (cutoff:3.500A) Processing helix chain 'w' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL w 44 " --> pdb=" O ALA w 40 " (cutoff:3.500A) Processing helix chain 'w' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU w 83 " --> pdb=" O LEU w 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU w 84 " --> pdb=" O VAL w 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY w 85 " --> pdb=" O THR w 81 " (cutoff:3.500A) Processing helix chain 'w' and resid 96 through 100 Processing helix chain 'w' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASP w 109 " --> pdb=" O ALA w 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA w 110 " --> pdb=" O GLU w 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG w 112 " --> pdb=" O LEU w 108 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP w 115 " --> pdb=" O THR w 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA w 120 " --> pdb=" O ASP w 116 " (cutoff:3.500A) Processing helix chain 'w' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU w 132 " --> pdb=" O LEU w 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG w 134 " --> pdb=" O VAL w 130 " (cutoff:3.500A) Processing helix chain 'w' and resid 140 through 145 Processing helix chain 'y' and resid 6 through 8 No H-bonds generated for 'chain 'y' and resid 6 through 8' Processing helix chain 'y' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU y 13 " --> pdb=" O GLN y 9 " (cutoff:3.500A) Processing helix chain 'y' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILE y 24 " --> pdb=" O PRO y 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS y 27 " --> pdb=" O LEU y 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASN y 29 " --> pdb=" O ASN y 25 " (cutoff:3.500A) Processing helix chain 'y' and resid 37 through 46 removed outlier: 3.748A pdb=" N VAL y 44 " --> pdb=" O ALA y 40 " (cutoff:3.500A) Processing helix chain 'y' and resid 76 through 85 removed outlier: 3.658A pdb=" N LEU y 83 " --> pdb=" O LEU y 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU y 84 " --> pdb=" O VAL y 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY y 85 " --> pdb=" O THR y 81 " (cutoff:3.500A) Processing helix chain 'y' and resid 96 through 100 Processing helix chain 'y' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP y 109 " --> pdb=" O ALA y 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA y 110 " --> pdb=" O GLU y 106 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARG y 112 " --> pdb=" O LEU y 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP y 115 " --> pdb=" O THR y 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA y 120 " --> pdb=" O ASP y 116 " (cutoff:3.500A) Processing helix chain 'y' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU y 132 " --> pdb=" O LEU y 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG y 134 " --> pdb=" O VAL y 130 " (cutoff:3.500A) Processing helix chain 'y' and resid 140 through 145 Processing helix chain 'AA' and resid 6 through 8 No H-bonds generated for 'chain 'AA' and resid 6 through 8' Processing helix chain 'AA' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEUAA 13 " --> pdb=" O GLNAA 9 " (cutoff:3.500A) Processing helix chain 'AA' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILEAA 24 " --> pdb=" O PROAA 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYSAA 27 " --> pdb=" O LEUAA 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASNAA 29 " --> pdb=" O ASNAA 25 " (cutoff:3.500A) Processing helix chain 'AA' and resid 37 through 46 removed outlier: 3.748A pdb=" N VALAA 44 " --> pdb=" O ALAAA 40 " (cutoff:3.500A) Processing helix chain 'AA' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUAA 83 " --> pdb=" O LEUAA 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEUAA 84 " --> pdb=" O VALAA 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYAA 85 " --> pdb=" O THRAA 81 " (cutoff:3.500A) Processing helix chain 'AA' and resid 96 through 100 Processing helix chain 'AA' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASPAA 109 " --> pdb=" O ALAAA 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALAAA 110 " --> pdb=" O GLUAA 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARGAA 112 " --> pdb=" O LEUAA 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPAA 115 " --> pdb=" O THRAA 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAAA 120 " --> pdb=" O ASPAA 116 " (cutoff:3.500A) Processing helix chain 'AA' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUAA 132 " --> pdb=" O LEUAA 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARGAA 134 " --> pdb=" O VALAA 130 " (cutoff:3.500A) Processing helix chain 'AA' and resid 140 through 145 Processing helix chain 'AC' and resid 6 through 8 No H-bonds generated for 'chain 'AC' and resid 6 through 8' Processing helix chain 'AC' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEUAC 13 " --> pdb=" O GLNAC 9 " (cutoff:3.500A) Processing helix chain 'AC' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILEAC 24 " --> pdb=" O PROAC 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYSAC 27 " --> pdb=" O LEUAC 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASNAC 29 " --> pdb=" O ASNAC 25 " (cutoff:3.500A) Processing helix chain 'AC' and resid 37 through 46 removed outlier: 3.748A pdb=" N VALAC 44 " --> pdb=" O ALAAC 40 " (cutoff:3.500A) Processing helix chain 'AC' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUAC 83 " --> pdb=" O LEUAC 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEUAC 84 " --> pdb=" O VALAC 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYAC 85 " --> pdb=" O THRAC 81 " (cutoff:3.500A) Processing helix chain 'AC' and resid 96 through 100 Processing helix chain 'AC' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASPAC 109 " --> pdb=" O ALAAC 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALAAC 110 " --> pdb=" O GLUAC 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARGAC 112 " --> pdb=" O LEUAC 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPAC 115 " --> pdb=" O THRAC 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAAC 120 " --> pdb=" O ASPAC 116 " (cutoff:3.500A) Processing helix chain 'AC' and resid 128 through 134 removed outlier: 3.539A pdb=" N LEUAC 132 " --> pdb=" O LEUAC 128 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ARGAC 134 " --> pdb=" O VALAC 130 " (cutoff:3.500A) Processing helix chain 'AC' and resid 140 through 145 Processing helix chain 'AE' and resid 6 through 8 No H-bonds generated for 'chain 'AE' and resid 6 through 8' Processing helix chain 'AE' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEUAE 13 " --> pdb=" O GLNAE 9 " (cutoff:3.500A) Processing helix chain 'AE' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILEAE 24 " --> pdb=" O PROAE 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYSAE 27 " --> pdb=" O LEUAE 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASNAE 29 " --> pdb=" O ASNAE 25 " (cutoff:3.500A) Processing helix chain 'AE' and resid 37 through 46 removed outlier: 3.749A pdb=" N VALAE 44 " --> pdb=" O ALAAE 40 " (cutoff:3.500A) Processing helix chain 'AE' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUAE 83 " --> pdb=" O LEUAE 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEUAE 84 " --> pdb=" O VALAE 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYAE 85 " --> pdb=" O THRAE 81 " (cutoff:3.500A) Processing helix chain 'AE' and resid 96 through 100 Processing helix chain 'AE' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASPAE 109 " --> pdb=" O ALAAE 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALAAE 110 " --> pdb=" O GLUAE 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARGAE 112 " --> pdb=" O LEUAE 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPAE 115 " --> pdb=" O THRAE 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAAE 120 " --> pdb=" O ASPAE 116 " (cutoff:3.500A) Processing helix chain 'AE' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUAE 132 " --> pdb=" O LEUAE 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARGAE 134 " --> pdb=" O VALAE 130 " (cutoff:3.500A) Processing helix chain 'AE' and resid 140 through 145 Processing helix chain 'AG' and resid 6 through 8 No H-bonds generated for 'chain 'AG' and resid 6 through 8' Processing helix chain 'AG' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEUAG 13 " --> pdb=" O GLNAG 9 " (cutoff:3.500A) Processing helix chain 'AG' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILEAG 24 " --> pdb=" O PROAG 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYSAG 27 " --> pdb=" O LEUAG 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASNAG 29 " --> pdb=" O ASNAG 25 " (cutoff:3.500A) Processing helix chain 'AG' and resid 37 through 46 removed outlier: 3.748A pdb=" N VALAG 44 " --> pdb=" O ALAAG 40 " (cutoff:3.500A) Processing helix chain 'AG' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUAG 83 " --> pdb=" O LEUAG 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEUAG 84 " --> pdb=" O VALAG 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYAG 85 " --> pdb=" O THRAG 81 " (cutoff:3.500A) Processing helix chain 'AG' and resid 96 through 100 Processing helix chain 'AG' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASPAG 109 " --> pdb=" O ALAAG 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALAAG 110 " --> pdb=" O GLUAG 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARGAG 112 " --> pdb=" O LEUAG 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPAG 115 " --> pdb=" O THRAG 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAAG 120 " --> pdb=" O ASPAG 116 " (cutoff:3.500A) Processing helix chain 'AG' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUAG 132 " --> pdb=" O LEUAG 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARGAG 134 " --> pdb=" O VALAG 130 " (cutoff:3.500A) Processing helix chain 'AG' and resid 140 through 145 Processing helix chain 'AI' and resid 6 through 8 No H-bonds generated for 'chain 'AI' and resid 6 through 8' Processing helix chain 'AI' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEUAI 13 " --> pdb=" O GLNAI 9 " (cutoff:3.500A) Processing helix chain 'AI' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILEAI 24 " --> pdb=" O PROAI 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYSAI 27 " --> pdb=" O LEUAI 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASNAI 29 " --> pdb=" O ASNAI 25 " (cutoff:3.500A) Processing helix chain 'AI' and resid 37 through 46 removed outlier: 3.749A pdb=" N VALAI 44 " --> pdb=" O ALAAI 40 " (cutoff:3.500A) Processing helix chain 'AI' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUAI 83 " --> pdb=" O LEUAI 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEUAI 84 " --> pdb=" O VALAI 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYAI 85 " --> pdb=" O THRAI 81 " (cutoff:3.500A) Processing helix chain 'AI' and resid 96 through 100 Processing helix chain 'AI' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASPAI 109 " --> pdb=" O ALAAI 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALAAI 110 " --> pdb=" O GLUAI 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARGAI 112 " --> pdb=" O LEUAI 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPAI 115 " --> pdb=" O THRAI 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAAI 120 " --> pdb=" O ASPAI 116 " (cutoff:3.500A) Processing helix chain 'AI' and resid 128 through 134 removed outlier: 3.541A pdb=" N LEUAI 132 " --> pdb=" O LEUAI 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARGAI 134 " --> pdb=" O VALAI 130 " (cutoff:3.500A) Processing helix chain 'AI' and resid 140 through 145 Processing helix chain 'AK' and resid 6 through 8 No H-bonds generated for 'chain 'AK' and resid 6 through 8' Processing helix chain 'AK' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEUAK 13 " --> pdb=" O GLNAK 9 " (cutoff:3.500A) Processing helix chain 'AK' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILEAK 24 " --> pdb=" O PROAK 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYSAK 27 " --> pdb=" O LEUAK 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASNAK 29 " --> pdb=" O ASNAK 25 " (cutoff:3.500A) Processing helix chain 'AK' and resid 37 through 46 removed outlier: 3.749A pdb=" N VALAK 44 " --> pdb=" O ALAAK 40 " (cutoff:3.500A) Processing helix chain 'AK' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUAK 83 " --> pdb=" O LEUAK 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEUAK 84 " --> pdb=" O VALAK 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYAK 85 " --> pdb=" O THRAK 81 " (cutoff:3.500A) Processing helix chain 'AK' and resid 96 through 100 Processing helix chain 'AK' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASPAK 109 " --> pdb=" O ALAAK 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALAAK 110 " --> pdb=" O GLUAK 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARGAK 112 " --> pdb=" O LEUAK 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPAK 115 " --> pdb=" O THRAK 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAAK 120 " --> pdb=" O ASPAK 116 " (cutoff:3.500A) Processing helix chain 'AK' and resid 128 through 134 removed outlier: 3.539A pdb=" N LEUAK 132 " --> pdb=" O LEUAK 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARGAK 134 " --> pdb=" O VALAK 130 " (cutoff:3.500A) Processing helix chain 'AK' and resid 140 through 145 Processing helix chain 'AM' and resid 6 through 8 No H-bonds generated for 'chain 'AM' and resid 6 through 8' Processing helix chain 'AM' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEUAM 13 " --> pdb=" O GLNAM 9 " (cutoff:3.500A) Processing helix chain 'AM' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILEAM 24 " --> pdb=" O PROAM 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYSAM 27 " --> pdb=" O LEUAM 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASNAM 29 " --> pdb=" O ASNAM 25 " (cutoff:3.500A) Processing helix chain 'AM' and resid 37 through 46 removed outlier: 3.749A pdb=" N VALAM 44 " --> pdb=" O ALAAM 40 " (cutoff:3.500A) Processing helix chain 'AM' and resid 76 through 85 removed outlier: 3.658A pdb=" N LEUAM 83 " --> pdb=" O LEUAM 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEUAM 84 " --> pdb=" O VALAM 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYAM 85 " --> pdb=" O THRAM 81 " (cutoff:3.500A) Processing helix chain 'AM' and resid 96 through 100 Processing helix chain 'AM' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASPAM 109 " --> pdb=" O ALAAM 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALAAM 110 " --> pdb=" O GLUAM 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARGAM 112 " --> pdb=" O LEUAM 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPAM 115 " --> pdb=" O THRAM 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAAM 120 " --> pdb=" O ASPAM 116 " (cutoff:3.500A) Processing helix chain 'AM' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUAM 132 " --> pdb=" O LEUAM 128 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARGAM 134 " --> pdb=" O VALAM 130 " (cutoff:3.500A) Processing helix chain 'AM' and resid 140 through 145 Processing helix chain 'AO' and resid 6 through 8 No H-bonds generated for 'chain 'AO' and resid 6 through 8' Processing helix chain 'AO' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEUAO 13 " --> pdb=" O GLNAO 9 " (cutoff:3.500A) Processing helix chain 'AO' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILEAO 24 " --> pdb=" O PROAO 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYSAO 27 " --> pdb=" O LEUAO 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASNAO 29 " --> pdb=" O ASNAO 25 " (cutoff:3.500A) Processing helix chain 'AO' and resid 37 through 46 removed outlier: 3.749A pdb=" N VALAO 44 " --> pdb=" O ALAAO 40 " (cutoff:3.500A) Processing helix chain 'AO' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUAO 83 " --> pdb=" O LEUAO 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEUAO 84 " --> pdb=" O VALAO 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYAO 85 " --> pdb=" O THRAO 81 " (cutoff:3.500A) Processing helix chain 'AO' and resid 96 through 100 Processing helix chain 'AO' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASPAO 109 " --> pdb=" O ALAAO 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALAAO 110 " --> pdb=" O GLUAO 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARGAO 112 " --> pdb=" O LEUAO 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPAO 115 " --> pdb=" O THRAO 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAAO 120 " --> pdb=" O ASPAO 116 " (cutoff:3.500A) Processing helix chain 'AO' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUAO 132 " --> pdb=" O LEUAO 128 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARGAO 134 " --> pdb=" O VALAO 130 " (cutoff:3.500A) Processing helix chain 'AO' and resid 140 through 145 Processing helix chain 'AQ' and resid 6 through 8 No H-bonds generated for 'chain 'AQ' and resid 6 through 8' Processing helix chain 'AQ' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEUAQ 13 " --> pdb=" O GLNAQ 9 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILEAQ 24 " --> pdb=" O PROAQ 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYSAQ 27 " --> pdb=" O LEUAQ 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASNAQ 29 " --> pdb=" O ASNAQ 25 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 37 through 46 removed outlier: 3.749A pdb=" N VALAQ 44 " --> pdb=" O ALAAQ 40 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUAQ 83 " --> pdb=" O LEUAQ 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEUAQ 84 " --> pdb=" O VALAQ 80 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLYAQ 85 " --> pdb=" O THRAQ 81 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 96 through 100 Processing helix chain 'AQ' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASPAQ 109 " --> pdb=" O ALAAQ 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALAAQ 110 " --> pdb=" O GLUAQ 106 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARGAQ 112 " --> pdb=" O LEUAQ 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPAQ 115 " --> pdb=" O THRAQ 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAAQ 120 " --> pdb=" O ASPAQ 116 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUAQ 132 " --> pdb=" O LEUAQ 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARGAQ 134 " --> pdb=" O VALAQ 130 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 140 through 145 Processing helix chain 'AS' and resid 6 through 8 No H-bonds generated for 'chain 'AS' and resid 6 through 8' Processing helix chain 'AS' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEUAS 13 " --> pdb=" O GLNAS 9 " (cutoff:3.500A) Processing helix chain 'AS' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILEAS 24 " --> pdb=" O PROAS 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYSAS 27 " --> pdb=" O LEUAS 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASNAS 29 " --> pdb=" O ASNAS 25 " (cutoff:3.500A) Processing helix chain 'AS' and resid 37 through 46 removed outlier: 3.749A pdb=" N VALAS 44 " --> pdb=" O ALAAS 40 " (cutoff:3.500A) Processing helix chain 'AS' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUAS 83 " --> pdb=" O LEUAS 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEUAS 84 " --> pdb=" O VALAS 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYAS 85 " --> pdb=" O THRAS 81 " (cutoff:3.500A) Processing helix chain 'AS' and resid 96 through 100 Processing helix chain 'AS' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASPAS 109 " --> pdb=" O ALAAS 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALAAS 110 " --> pdb=" O GLUAS 106 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARGAS 112 " --> pdb=" O LEUAS 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPAS 115 " --> pdb=" O THRAS 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAAS 120 " --> pdb=" O ASPAS 116 " (cutoff:3.500A) Processing helix chain 'AS' and resid 128 through 134 removed outlier: 3.541A pdb=" N LEUAS 132 " --> pdb=" O LEUAS 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARGAS 134 " --> pdb=" O VALAS 130 " (cutoff:3.500A) Processing helix chain 'AS' and resid 140 through 145 Processing helix chain 'AU' and resid 6 through 8 No H-bonds generated for 'chain 'AU' and resid 6 through 8' Processing helix chain 'AU' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEUAU 13 " --> pdb=" O GLNAU 9 " (cutoff:3.500A) Processing helix chain 'AU' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILEAU 24 " --> pdb=" O PROAU 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYSAU 27 " --> pdb=" O LEUAU 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASNAU 29 " --> pdb=" O ASNAU 25 " (cutoff:3.500A) Processing helix chain 'AU' and resid 37 through 46 removed outlier: 3.750A pdb=" N VALAU 44 " --> pdb=" O ALAAU 40 " (cutoff:3.500A) Processing helix chain 'AU' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUAU 83 " --> pdb=" O LEUAU 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEUAU 84 " --> pdb=" O VALAU 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYAU 85 " --> pdb=" O THRAU 81 " (cutoff:3.500A) Processing helix chain 'AU' and resid 96 through 100 Processing helix chain 'AU' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASPAU 109 " --> pdb=" O ALAAU 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALAAU 110 " --> pdb=" O GLUAU 106 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARGAU 112 " --> pdb=" O LEUAU 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPAU 115 " --> pdb=" O THRAU 111 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ALAAU 120 " --> pdb=" O ASPAU 116 " (cutoff:3.500A) Processing helix chain 'AU' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUAU 132 " --> pdb=" O LEUAU 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARGAU 134 " --> pdb=" O VALAU 130 " (cutoff:3.500A) Processing helix chain 'AU' and resid 140 through 145 Processing helix chain 'AW' and resid 6 through 8 No H-bonds generated for 'chain 'AW' and resid 6 through 8' Processing helix chain 'AW' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEUAW 13 " --> pdb=" O GLNAW 9 " (cutoff:3.500A) Processing helix chain 'AW' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILEAW 24 " --> pdb=" O PROAW 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYSAW 27 " --> pdb=" O LEUAW 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASNAW 29 " --> pdb=" O ASNAW 25 " (cutoff:3.500A) Processing helix chain 'AW' and resid 37 through 46 removed outlier: 3.748A pdb=" N VALAW 44 " --> pdb=" O ALAAW 40 " (cutoff:3.500A) Processing helix chain 'AW' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUAW 83 " --> pdb=" O LEUAW 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEUAW 84 " --> pdb=" O VALAW 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYAW 85 " --> pdb=" O THRAW 81 " (cutoff:3.500A) Processing helix chain 'AW' and resid 96 through 100 Processing helix chain 'AW' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASPAW 109 " --> pdb=" O ALAAW 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALAAW 110 " --> pdb=" O GLUAW 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARGAW 112 " --> pdb=" O LEUAW 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPAW 115 " --> pdb=" O THRAW 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAAW 120 " --> pdb=" O ASPAW 116 " (cutoff:3.500A) Processing helix chain 'AW' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUAW 132 " --> pdb=" O LEUAW 128 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARGAW 134 " --> pdb=" O VALAW 130 " (cutoff:3.500A) Processing helix chain 'AW' and resid 140 through 145 Processing helix chain 'AY' and resid 6 through 8 No H-bonds generated for 'chain 'AY' and resid 6 through 8' Processing helix chain 'AY' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEUAY 13 " --> pdb=" O GLNAY 9 " (cutoff:3.500A) Processing helix chain 'AY' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILEAY 24 " --> pdb=" O PROAY 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYSAY 27 " --> pdb=" O LEUAY 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASNAY 29 " --> pdb=" O ASNAY 25 " (cutoff:3.500A) Processing helix chain 'AY' and resid 37 through 46 removed outlier: 3.749A pdb=" N VALAY 44 " --> pdb=" O ALAAY 40 " (cutoff:3.500A) Processing helix chain 'AY' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUAY 83 " --> pdb=" O LEUAY 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEUAY 84 " --> pdb=" O VALAY 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYAY 85 " --> pdb=" O THRAY 81 " (cutoff:3.500A) Processing helix chain 'AY' and resid 96 through 100 Processing helix chain 'AY' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASPAY 109 " --> pdb=" O ALAAY 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALAAY 110 " --> pdb=" O GLUAY 106 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARGAY 112 " --> pdb=" O LEUAY 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPAY 115 " --> pdb=" O THRAY 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAAY 120 " --> pdb=" O ASPAY 116 " (cutoff:3.500A) Processing helix chain 'AY' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUAY 132 " --> pdb=" O LEUAY 128 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARGAY 134 " --> pdb=" O VALAY 130 " (cutoff:3.500A) Processing helix chain 'AY' and resid 140 through 145 Processing helix chain 'A0' and resid 6 through 8 No H-bonds generated for 'chain 'A0' and resid 6 through 8' Processing helix chain 'A0' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEUA0 13 " --> pdb=" O GLNA0 9 " (cutoff:3.500A) Processing helix chain 'A0' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILEA0 24 " --> pdb=" O PROA0 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYSA0 27 " --> pdb=" O LEUA0 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASNA0 29 " --> pdb=" O ASNA0 25 " (cutoff:3.500A) Processing helix chain 'A0' and resid 37 through 46 removed outlier: 3.749A pdb=" N VALA0 44 " --> pdb=" O ALAA0 40 " (cutoff:3.500A) Processing helix chain 'A0' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUA0 83 " --> pdb=" O LEUA0 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEUA0 84 " --> pdb=" O VALA0 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYA0 85 " --> pdb=" O THRA0 81 " (cutoff:3.500A) Processing helix chain 'A0' and resid 96 through 100 Processing helix chain 'A0' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASPA0 109 " --> pdb=" O ALAA0 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALAA0 110 " --> pdb=" O GLUA0 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARGA0 112 " --> pdb=" O LEUA0 108 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASPA0 115 " --> pdb=" O THRA0 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAA0 120 " --> pdb=" O ASPA0 116 " (cutoff:3.500A) Processing helix chain 'A0' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUA0 132 " --> pdb=" O LEUA0 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARGA0 134 " --> pdb=" O VALA0 130 " (cutoff:3.500A) Processing helix chain 'A0' and resid 140 through 145 Processing helix chain 'A2' and resid 6 through 8 No H-bonds generated for 'chain 'A2' and resid 6 through 8' Processing helix chain 'A2' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEUA2 13 " --> pdb=" O GLNA2 9 " (cutoff:3.500A) Processing helix chain 'A2' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILEA2 24 " --> pdb=" O PROA2 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYSA2 27 " --> pdb=" O LEUA2 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASNA2 29 " --> pdb=" O ASNA2 25 " (cutoff:3.500A) Processing helix chain 'A2' and resid 37 through 46 removed outlier: 3.749A pdb=" N VALA2 44 " --> pdb=" O ALAA2 40 " (cutoff:3.500A) Processing helix chain 'A2' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUA2 83 " --> pdb=" O LEUA2 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEUA2 84 " --> pdb=" O VALA2 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYA2 85 " --> pdb=" O THRA2 81 " (cutoff:3.500A) Processing helix chain 'A2' and resid 96 through 100 Processing helix chain 'A2' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASPA2 109 " --> pdb=" O ALAA2 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALAA2 110 " --> pdb=" O GLUA2 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARGA2 112 " --> pdb=" O LEUA2 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPA2 115 " --> pdb=" O THRA2 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAA2 120 " --> pdb=" O ASPA2 116 " (cutoff:3.500A) Processing helix chain 'A2' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUA2 132 " --> pdb=" O LEUA2 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARGA2 134 " --> pdb=" O VALA2 130 " (cutoff:3.500A) Processing helix chain 'A2' and resid 140 through 145 Processing helix chain 'A4' and resid 6 through 8 No H-bonds generated for 'chain 'A4' and resid 6 through 8' Processing helix chain 'A4' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEUA4 13 " --> pdb=" O GLNA4 9 " (cutoff:3.500A) Processing helix chain 'A4' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILEA4 24 " --> pdb=" O PROA4 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYSA4 27 " --> pdb=" O LEUA4 23 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N ASNA4 29 " --> pdb=" O ASNA4 25 " (cutoff:3.500A) Processing helix chain 'A4' and resid 37 through 46 removed outlier: 3.748A pdb=" N VALA4 44 " --> pdb=" O ALAA4 40 " (cutoff:3.500A) Processing helix chain 'A4' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUA4 83 " --> pdb=" O LEUA4 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEUA4 84 " --> pdb=" O VALA4 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYA4 85 " --> pdb=" O THRA4 81 " (cutoff:3.500A) Processing helix chain 'A4' and resid 96 through 100 Processing helix chain 'A4' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASPA4 109 " --> pdb=" O ALAA4 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALAA4 110 " --> pdb=" O GLUA4 106 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARGA4 112 " --> pdb=" O LEUA4 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPA4 115 " --> pdb=" O THRA4 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAA4 120 " --> pdb=" O ASPA4 116 " (cutoff:3.500A) Processing helix chain 'A4' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUA4 132 " --> pdb=" O LEUA4 128 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARGA4 134 " --> pdb=" O VALA4 130 " (cutoff:3.500A) Processing helix chain 'A4' and resid 140 through 145 Processing helix chain 'A6' and resid 6 through 8 No H-bonds generated for 'chain 'A6' and resid 6 through 8' Processing helix chain 'A6' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEUA6 13 " --> pdb=" O GLNA6 9 " (cutoff:3.500A) Processing helix chain 'A6' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILEA6 24 " --> pdb=" O PROA6 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYSA6 27 " --> pdb=" O LEUA6 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASNA6 29 " --> pdb=" O ASNA6 25 " (cutoff:3.500A) Processing helix chain 'A6' and resid 37 through 46 removed outlier: 3.748A pdb=" N VALA6 44 " --> pdb=" O ALAA6 40 " (cutoff:3.500A) Processing helix chain 'A6' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUA6 83 " --> pdb=" O LEUA6 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEUA6 84 " --> pdb=" O VALA6 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYA6 85 " --> pdb=" O THRA6 81 " (cutoff:3.500A) Processing helix chain 'A6' and resid 96 through 100 Processing helix chain 'A6' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASPA6 109 " --> pdb=" O ALAA6 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALAA6 110 " --> pdb=" O GLUA6 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARGA6 112 " --> pdb=" O LEUA6 108 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ASPA6 115 " --> pdb=" O THRA6 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAA6 120 " --> pdb=" O ASPA6 116 " (cutoff:3.500A) Processing helix chain 'A6' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUA6 132 " --> pdb=" O LEUA6 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARGA6 134 " --> pdb=" O VALA6 130 " (cutoff:3.500A) Processing helix chain 'A6' and resid 140 through 145 Processing helix chain 'A8' and resid 6 through 8 No H-bonds generated for 'chain 'A8' and resid 6 through 8' Processing helix chain 'A8' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEUA8 13 " --> pdb=" O GLNA8 9 " (cutoff:3.500A) Processing helix chain 'A8' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILEA8 24 " --> pdb=" O PROA8 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYSA8 27 " --> pdb=" O LEUA8 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASNA8 29 " --> pdb=" O ASNA8 25 " (cutoff:3.500A) Processing helix chain 'A8' and resid 37 through 46 removed outlier: 3.748A pdb=" N VALA8 44 " --> pdb=" O ALAA8 40 " (cutoff:3.500A) Processing helix chain 'A8' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUA8 83 " --> pdb=" O LEUA8 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEUA8 84 " --> pdb=" O VALA8 80 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLYA8 85 " --> pdb=" O THRA8 81 " (cutoff:3.500A) Processing helix chain 'A8' and resid 96 through 100 Processing helix chain 'A8' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASPA8 109 " --> pdb=" O ALAA8 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALAA8 110 " --> pdb=" O GLUA8 106 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARGA8 112 " --> pdb=" O LEUA8 108 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ASPA8 115 " --> pdb=" O THRA8 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAA8 120 " --> pdb=" O ASPA8 116 " (cutoff:3.500A) Processing helix chain 'A8' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUA8 132 " --> pdb=" O LEUA8 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARGA8 134 " --> pdb=" O VALA8 130 " (cutoff:3.500A) Processing helix chain 'A8' and resid 140 through 145 1862 hydrogen bonds defined for protein. 5292 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 17.49 Time building geometry restraints manager: 22.09 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 13326 1.33 - 1.44: 15700 1.44 - 1.56: 34948 1.56 - 1.68: 461 1.68 - 1.79: 49 Bond restraints: 64484 Sorted by residual: bond pdb=" CA VAL g 44 " pdb=" CB VAL g 44 " ideal model delta sigma weight residual 1.544 1.494 0.050 1.25e-02 6.40e+03 1.63e+01 bond pdb=" CA VALA4 44 " pdb=" CB VALA4 44 " ideal model delta sigma weight residual 1.544 1.494 0.050 1.25e-02 6.40e+03 1.62e+01 bond pdb=" CA VALA0 44 " pdb=" CB VALA0 44 " ideal model delta sigma weight residual 1.544 1.494 0.050 1.25e-02 6.40e+03 1.61e+01 bond pdb=" CA VAL N 44 " pdb=" CB VAL N 44 " ideal model delta sigma weight residual 1.544 1.494 0.050 1.25e-02 6.40e+03 1.61e+01 bond pdb=" CA VAL o 44 " pdb=" CB VAL o 44 " ideal model delta sigma weight residual 1.544 1.494 0.050 1.25e-02 6.40e+03 1.61e+01 ... (remaining 64479 not shown) Histogram of bond angle deviations from ideal: 96.04 - 103.66: 2618 103.66 - 111.27: 25935 111.27 - 118.88: 24552 118.88 - 126.50: 34164 126.50 - 134.11: 1519 Bond angle restraints: 88788 Sorted by residual: angle pdb=" N LEUAK 23 " pdb=" CA LEUAK 23 " pdb=" C LEUAK 23 " ideal model delta sigma weight residual 111.07 127.11 -16.04 1.07e+00 8.73e-01 2.25e+02 angle pdb=" N LEU w 23 " pdb=" CA LEU w 23 " pdb=" C LEU w 23 " ideal model delta sigma weight residual 111.07 127.11 -16.04 1.07e+00 8.73e-01 2.25e+02 angle pdb=" N LEU W 23 " pdb=" CA LEU W 23 " pdb=" C LEU W 23 " ideal model delta sigma weight residual 111.07 127.11 -16.04 1.07e+00 8.73e-01 2.25e+02 angle pdb=" N LEU 8 23 " pdb=" CA LEU 8 23 " pdb=" C LEU 8 23 " ideal model delta sigma weight residual 111.07 127.10 -16.03 1.07e+00 8.73e-01 2.25e+02 angle pdb=" N LEU m 23 " pdb=" CA LEU m 23 " pdb=" C LEU m 23 " ideal model delta sigma weight residual 111.07 127.10 -16.03 1.07e+00 8.73e-01 2.25e+02 ... (remaining 88783 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.36: 36126 34.36 - 68.71: 2192 68.71 - 103.07: 196 103.07 - 137.43: 0 137.43 - 171.79: 49 Dihedral angle restraints: 38563 sinusoidal: 16072 harmonic: 22491 Sorted by residual: dihedral pdb=" O4' UAT 5 " pdb=" C1' UAT 5 " pdb=" N1 UAT 5 " pdb=" C2 UAT 5 " ideal model delta sinusoidal sigma weight residual -160.00 11.79 -171.79 1 1.50e+01 4.44e-03 8.49e+01 dihedral pdb=" O4' U E 5 " pdb=" C1' U E 5 " pdb=" N1 U E 5 " pdb=" C2 U E 5 " ideal model delta sinusoidal sigma weight residual -160.00 11.78 -171.78 1 1.50e+01 4.44e-03 8.49e+01 dihedral pdb=" O4' U f 5 " pdb=" C1' U f 5 " pdb=" N1 U f 5 " pdb=" C2 U f 5 " ideal model delta sinusoidal sigma weight residual -160.00 11.78 -171.78 1 1.50e+01 4.44e-03 8.49e+01 ... (remaining 38560 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.152: 8468 0.152 - 0.305: 1391 0.305 - 0.457: 480 0.457 - 0.610: 98 0.610 - 0.762: 98 Chirality restraints: 10535 Sorted by residual: chirality pdb=" CA GLN e 38 " pdb=" N GLN e 38 " pdb=" C GLN e 38 " pdb=" CB GLN e 38 " both_signs ideal model delta sigma weight residual False 2.51 1.75 0.76 2.00e-01 2.50e+01 1.45e+01 chirality pdb=" CA GLN g 38 " pdb=" N GLN g 38 " pdb=" C GLN g 38 " pdb=" CB GLN g 38 " both_signs ideal model delta sigma weight residual False 2.51 1.75 0.76 2.00e-01 2.50e+01 1.45e+01 chirality pdb=" CA GLNAG 38 " pdb=" N GLNAG 38 " pdb=" C GLNAG 38 " pdb=" CB GLNAG 38 " both_signs ideal model delta sigma weight residual False 2.51 1.75 0.76 2.00e-01 2.50e+01 1.45e+01 ... (remaining 10532 not shown) Planarity restraints: 11123 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP W 17 " 0.128 2.00e-02 2.50e+03 5.77e-02 8.32e+01 pdb=" CG TRP W 17 " -0.072 2.00e-02 2.50e+03 pdb=" CD1 TRP W 17 " -0.046 2.00e-02 2.50e+03 pdb=" CD2 TRP W 17 " -0.048 2.00e-02 2.50e+03 pdb=" NE1 TRP W 17 " 0.010 2.00e-02 2.50e+03 pdb=" CE2 TRP W 17 " 0.007 2.00e-02 2.50e+03 pdb=" CE3 TRP W 17 " -0.056 2.00e-02 2.50e+03 pdb=" CZ2 TRP W 17 " 0.049 2.00e-02 2.50e+03 pdb=" CZ3 TRP W 17 " -0.012 2.00e-02 2.50e+03 pdb=" CH2 TRP W 17 " 0.039 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRPAE 17 " -0.128 2.00e-02 2.50e+03 5.77e-02 8.31e+01 pdb=" CG TRPAE 17 " 0.071 2.00e-02 2.50e+03 pdb=" CD1 TRPAE 17 " 0.046 2.00e-02 2.50e+03 pdb=" CD2 TRPAE 17 " 0.047 2.00e-02 2.50e+03 pdb=" NE1 TRPAE 17 " -0.010 2.00e-02 2.50e+03 pdb=" CE2 TRPAE 17 " -0.007 2.00e-02 2.50e+03 pdb=" CE3 TRPAE 17 " 0.056 2.00e-02 2.50e+03 pdb=" CZ2 TRPAE 17 " -0.050 2.00e-02 2.50e+03 pdb=" CZ3 TRPAE 17 " 0.013 2.00e-02 2.50e+03 pdb=" CH2 TRPAE 17 " -0.039 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP k 17 " 0.128 2.00e-02 2.50e+03 5.77e-02 8.31e+01 pdb=" CG TRP k 17 " -0.071 2.00e-02 2.50e+03 pdb=" CD1 TRP k 17 " -0.046 2.00e-02 2.50e+03 pdb=" CD2 TRP k 17 " -0.048 2.00e-02 2.50e+03 pdb=" NE1 TRP k 17 " 0.009 2.00e-02 2.50e+03 pdb=" CE2 TRP k 17 " 0.007 2.00e-02 2.50e+03 pdb=" CE3 TRP k 17 " -0.056 2.00e-02 2.50e+03 pdb=" CZ2 TRP k 17 " 0.049 2.00e-02 2.50e+03 pdb=" CZ3 TRP k 17 " -0.012 2.00e-02 2.50e+03 pdb=" CH2 TRP k 17 " 0.039 2.00e-02 2.50e+03 ... (remaining 11120 not shown) Histogram of nonbonded interaction distances: 1.61 - 2.27: 194 2.27 - 2.92: 35950 2.92 - 3.58: 91036 3.58 - 4.24: 156950 4.24 - 4.90: 250847 Nonbonded interactions: 534977 Sorted by model distance: nonbonded pdb=" O3' G Q 6 " pdb=" P A T 4 " model vdw 1.607 3.400 nonbonded pdb=" O3' G C 6 " pdb=" P A E 4 " model vdw 1.607 3.400 nonbonded pdb=" O3' G G 6 " pdb=" P A I 4 " model vdw 1.607 3.400 nonbonded pdb=" O3' GA5 6 " pdb=" P AA7 4 " model vdw 1.607 3.400 nonbonded pdb=" O3' G Z 6 " pdb=" P A 1 4 " model vdw 1.607 3.400 ... (remaining 534972 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' and (resid 3 through 38 or resid 40 through 157)) selection = (chain '2' and (resid 3 through 38 or resid 40 through 157)) selection = (chain '4' and (resid 3 through 38 or resid 40 through 157)) selection = (chain '6' and (resid 3 through 38 or resid 40 through 157)) selection = (chain '8' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'A' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'A0' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'A2' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'A4' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'A6' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'A8' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'AA' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'AC' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'AE' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'AG' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'AI' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'AK' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'AM' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'AO' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'AQ' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'AS' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'AU' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'AW' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'AY' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'B' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'D' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'F' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'H' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'J' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'L' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'N' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'P' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'S' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'U' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'W' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'Y' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'a' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'c' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'e' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'g' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'i' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'k' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'm' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'o' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'q' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 's' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'u' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'w' and (resid 3 through 38 or resid 40 through 157)) selection = (chain 'y' and (resid 3 through 38 or resid 40 through 157)) } 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 'C' selection = chain 'E' selection = chain 'G' selection = chain 'I' selection = chain 'K' selection = chain 'M' selection = chain 'O' selection = chain 'Q' 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=0.50 max=1.00 mean=0.99 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 6.430 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.080 Extract box with map and model: 26.730 Check model and map are aligned: 0.670 Set scattering table: 0.420 Process input model: 163.540 Find NCS groups from input model: 3.610 Set up NCS constraints: 0.800 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.390 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 204.680 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7922 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 : 0.011 0.081 64484 Z= 0.719 Angle : 2.341 18.246 88788 Z= 1.616 Chirality : 0.155 0.762 10535 Planarity : 0.014 0.080 11123 Dihedral : 21.406 171.787 23863 Min Nonbonded Distance : 1.607 Molprobity Statistics. All-atom Clashscore : 79.64 Ramachandran Plot: Outliers : 13.53 % Allowed : 21.09 % Favored : 65.39 % Rotamer: Outliers : 14.71 % Allowed : 12.50 % Favored : 72.79 % Cbeta Deviations : 6.00 % 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: -7.24 (0.06), residues: 7644 helix: -4.69 (0.04), residues: 3283 sheet: None (None), residues: 0 loop : -5.16 (0.07), residues: 4361 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.128 0.022 TRP W 17 PHE 0.058 0.019 PHEA8 62 TYR 0.110 0.039 TYR o 70 ARG 0.010 0.002 ARG a 41 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2698 residues out of total 6566 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 931 poor density : 1767 time to evaluate : 5.253 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: B 23 LEU cc_start: 0.8400 (OUTLIER) cc_final: 0.7951 (tt) REVERT: B 33 ASN cc_start: 0.7310 (t0) cc_final: 0.6892 (t0) REVERT: B 47 GLN cc_start: 0.8274 (pt0) cc_final: 0.8008 (pt0) REVERT: B 48 PHE cc_start: 0.8303 (OUTLIER) cc_final: 0.6994 (t80) REVERT: B 94 ILE cc_start: 0.7627 (OUTLIER) cc_final: 0.7295 (mm) REVERT: B 107 THR cc_start: 0.6913 (t) cc_final: 0.6651 (p) REVERT: D 33 ASN cc_start: 0.7495 (t0) cc_final: 0.6995 (t0) REVERT: D 46 ARG cc_start: 0.7183 (ttm170) cc_final: 0.6872 (mtt180) REVERT: D 48 PHE cc_start: 0.8245 (OUTLIER) cc_final: 0.7325 (t80) REVERT: D 93 ILE cc_start: 0.7673 (OUTLIER) cc_final: 0.7420 (tp) REVERT: D 107 THR cc_start: 0.6975 (t) cc_final: 0.6716 (p) REVERT: D 111 THR cc_start: 0.7356 (t) cc_final: 0.7149 (p) REVERT: D 141 ARG cc_start: 0.7068 (tmm-80) cc_final: 0.6645 (ttm170) REVERT: F 23 LEU cc_start: 0.8480 (OUTLIER) cc_final: 0.8043 (tt) REVERT: F 33 ASN cc_start: 0.7598 (t0) cc_final: 0.7042 (t0) REVERT: F 34 GLN cc_start: 0.7258 (mm-40) cc_final: 0.7017 (mp10) REVERT: F 48 PHE cc_start: 0.8265 (OUTLIER) cc_final: 0.7585 (t80) REVERT: F 107 THR cc_start: 0.6906 (t) cc_final: 0.6628 (p) REVERT: H 33 ASN cc_start: 0.7447 (t0) cc_final: 0.6810 (t0) REVERT: H 46 ARG cc_start: 0.7088 (ttm170) cc_final: 0.6732 (mtt180) REVERT: H 48 PHE cc_start: 0.8271 (OUTLIER) cc_final: 0.7192 (t80) REVERT: H 91 ASN cc_start: 0.7501 (OUTLIER) cc_final: 0.7187 (m-40) REVERT: H 107 THR cc_start: 0.7093 (t) cc_final: 0.6789 (p) REVERT: H 111 THR cc_start: 0.7511 (t) cc_final: 0.7270 (p) REVERT: H 122 ARG cc_start: 0.8548 (OUTLIER) cc_final: 0.8093 (tpp80) REVERT: J 4 ILE cc_start: 0.7850 (mt) cc_final: 0.7582 (mp) REVERT: J 23 LEU cc_start: 0.8464 (OUTLIER) cc_final: 0.7892 (tt) REVERT: J 33 ASN cc_start: 0.7535 (t0) cc_final: 0.6892 (t0) REVERT: J 48 PHE cc_start: 0.8142 (OUTLIER) cc_final: 0.6900 (t80) REVERT: J 94 ILE cc_start: 0.7625 (OUTLIER) cc_final: 0.7294 (mm) REVERT: J 108 LEU cc_start: 0.7383 (mt) cc_final: 0.6991 (mp) REVERT: J 111 THR cc_start: 0.7418 (t) cc_final: 0.7204 (p) REVERT: L 4 ILE cc_start: 0.7738 (mt) cc_final: 0.7306 (mm) REVERT: L 23 LEU cc_start: 0.8449 (OUTLIER) cc_final: 0.7623 (tt) REVERT: L 33 ASN cc_start: 0.7631 (t0) cc_final: 0.6989 (t0) REVERT: L 48 PHE cc_start: 0.8244 (OUTLIER) cc_final: 0.6944 (t80) REVERT: N 4 ILE cc_start: 0.7857 (mt) cc_final: 0.7574 (mp) REVERT: N 33 ASN cc_start: 0.7516 (t0) cc_final: 0.6894 (t0) REVERT: N 48 PHE cc_start: 0.8222 (OUTLIER) cc_final: 0.7827 (t80) REVERT: N 94 ILE cc_start: 0.7728 (OUTLIER) cc_final: 0.7397 (mm) REVERT: N 107 THR cc_start: 0.7034 (t) cc_final: 0.6759 (p) REVERT: N 122 ARG cc_start: 0.8649 (OUTLIER) cc_final: 0.8108 (tpp-160) REVERT: P 23 LEU cc_start: 0.8502 (OUTLIER) cc_final: 0.8058 (tt) REVERT: P 47 GLN cc_start: 0.8192 (pt0) cc_final: 0.7799 (pt0) REVERT: P 48 PHE cc_start: 0.8230 (OUTLIER) cc_final: 0.6956 (t80) REVERT: P 69 VAL cc_start: 0.7993 (m) cc_final: 0.7671 (p) REVERT: P 94 ILE cc_start: 0.7578 (OUTLIER) cc_final: 0.7286 (mm) REVERT: P 111 THR cc_start: 0.7417 (t) cc_final: 0.7152 (p) REVERT: S 23 LEU cc_start: 0.8504 (OUTLIER) cc_final: 0.7634 (tt) REVERT: S 33 ASN cc_start: 0.7690 (t0) cc_final: 0.7193 (t0) REVERT: S 46 ARG cc_start: 0.6981 (ttm170) cc_final: 0.6576 (mtt180) REVERT: S 48 PHE cc_start: 0.8291 (OUTLIER) cc_final: 0.7290 (t80) REVERT: S 73 ASN cc_start: 0.8679 (t0) cc_final: 0.8448 (t0) REVERT: S 108 LEU cc_start: 0.7432 (mt) cc_final: 0.6958 (mp) REVERT: S 111 THR cc_start: 0.7511 (t) cc_final: 0.7296 (p) REVERT: U 4 ILE cc_start: 0.7717 (mt) cc_final: 0.7211 (mm) REVERT: U 23 LEU cc_start: 0.8489 (OUTLIER) cc_final: 0.7749 (tt) REVERT: U 33 ASN cc_start: 0.7650 (t0) cc_final: 0.7038 (t0) REVERT: U 48 PHE cc_start: 0.8221 (OUTLIER) cc_final: 0.7879 (t80) REVERT: U 90 ARG cc_start: 0.7378 (mtp-110) cc_final: 0.7044 (ttm110) REVERT: U 111 THR cc_start: 0.7512 (t) cc_final: 0.7256 (p) REVERT: U 122 ARG cc_start: 0.8579 (OUTLIER) cc_final: 0.8131 (tpp80) REVERT: W 4 ILE cc_start: 0.7703 (mt) cc_final: 0.7272 (mm) REVERT: W 23 LEU cc_start: 0.8514 (OUTLIER) cc_final: 0.8071 (tt) REVERT: W 46 ARG cc_start: 0.6883 (ttm170) cc_final: 0.6412 (mtt180) REVERT: W 47 GLN cc_start: 0.8308 (pt0) cc_final: 0.8092 (pt0) REVERT: W 48 PHE cc_start: 0.8248 (OUTLIER) cc_final: 0.7900 (t80) REVERT: W 94 ILE cc_start: 0.7664 (OUTLIER) cc_final: 0.7439 (mm) REVERT: W 111 THR cc_start: 0.7446 (t) cc_final: 0.7218 (p) REVERT: Y 23 LEU cc_start: 0.8464 (OUTLIER) cc_final: 0.7982 (tt) REVERT: Y 33 ASN cc_start: 0.7737 (t0) cc_final: 0.7177 (t0) REVERT: Y 46 ARG cc_start: 0.7085 (ttm170) cc_final: 0.6686 (mtt180) REVERT: Y 48 PHE cc_start: 0.8203 (OUTLIER) cc_final: 0.6976 (t80) REVERT: Y 107 THR cc_start: 0.7077 (t) cc_final: 0.6825 (p) REVERT: Y 111 THR cc_start: 0.7440 (t) cc_final: 0.7214 (p) REVERT: Y 122 ARG cc_start: 0.8628 (OUTLIER) cc_final: 0.8067 (tpp-160) REVERT: 0 4 ILE cc_start: 0.7744 (mt) cc_final: 0.7496 (mp) REVERT: 0 10 PHE cc_start: 0.8272 (m-80) cc_final: 0.8020 (m-80) REVERT: 0 23 LEU cc_start: 0.8510 (OUTLIER) cc_final: 0.8030 (tt) REVERT: 0 33 ASN cc_start: 0.7671 (t0) cc_final: 0.7014 (t0) REVERT: 0 46 ARG cc_start: 0.7058 (ttm170) cc_final: 0.6746 (mtt180) REVERT: 0 48 PHE cc_start: 0.8154 (OUTLIER) cc_final: 0.7358 (t80) REVERT: 0 94 ILE cc_start: 0.7552 (OUTLIER) cc_final: 0.7133 (mm) REVERT: 0 111 THR cc_start: 0.7517 (t) cc_final: 0.7287 (p) REVERT: 2 23 LEU cc_start: 0.8485 (OUTLIER) cc_final: 0.8021 (tt) REVERT: 2 46 ARG cc_start: 0.6987 (ttm170) cc_final: 0.6678 (mtt180) REVERT: 2 47 GLN cc_start: 0.8246 (pt0) cc_final: 0.8007 (pt0) REVERT: 2 48 PHE cc_start: 0.8151 (OUTLIER) cc_final: 0.6833 (t80) REVERT: 2 69 VAL cc_start: 0.8058 (m) cc_final: 0.7723 (p) REVERT: 2 94 ILE cc_start: 0.7628 (OUTLIER) cc_final: 0.7280 (mm) REVERT: 4 33 ASN cc_start: 0.7521 (t0) cc_final: 0.6977 (t0) REVERT: 4 48 PHE cc_start: 0.8279 (OUTLIER) cc_final: 0.7911 (t80) REVERT: 4 111 THR cc_start: 0.7581 (t) cc_final: 0.7323 (p) REVERT: 4 141 ARG cc_start: 0.6968 (tmm-80) cc_final: 0.6724 (ttp-170) REVERT: 6 23 LEU cc_start: 0.8529 (OUTLIER) cc_final: 0.8102 (tt) REVERT: 6 33 ASN cc_start: 0.7457 (t0) cc_final: 0.6820 (t0) REVERT: 6 34 GLN cc_start: 0.7312 (mm-40) cc_final: 0.7053 (mp10) REVERT: 6 46 ARG cc_start: 0.6899 (ttm170) cc_final: 0.6506 (mtt180) REVERT: 6 48 PHE cc_start: 0.8137 (OUTLIER) cc_final: 0.7161 (t80) REVERT: 6 94 ILE cc_start: 0.7624 (OUTLIER) cc_final: 0.7264 (mm) REVERT: 6 107 THR cc_start: 0.7021 (t) cc_final: 0.6723 (p) REVERT: 6 111 THR cc_start: 0.7547 (t) cc_final: 0.7302 (p) REVERT: 8 4 ILE cc_start: 0.7606 (mt) cc_final: 0.7227 (mm) REVERT: 8 33 ASN cc_start: 0.7555 (t0) cc_final: 0.6929 (t0) REVERT: 8 46 ARG cc_start: 0.7084 (ttm170) cc_final: 0.6722 (mtt180) REVERT: 8 48 PHE cc_start: 0.8370 (OUTLIER) cc_final: 0.7706 (t80) REVERT: 8 111 THR cc_start: 0.7391 (t) cc_final: 0.7114 (p) REVERT: 8 141 ARG cc_start: 0.7130 (tmm-80) cc_final: 0.6685 (ttm170) REVERT: a 4 ILE cc_start: 0.7563 (mt) cc_final: 0.7236 (mm) REVERT: a 33 ASN cc_start: 0.7627 (t0) cc_final: 0.7117 (t0) REVERT: a 48 PHE cc_start: 0.8239 (OUTLIER) cc_final: 0.7836 (t80) REVERT: a 94 ILE cc_start: 0.7736 (OUTLIER) cc_final: 0.7346 (mm) REVERT: a 107 THR cc_start: 0.6772 (t) cc_final: 0.6343 (p) REVERT: a 111 THR cc_start: 0.7418 (t) cc_final: 0.7130 (p) REVERT: a 154 SER cc_start: 0.8074 (t) cc_final: 0.7861 (m) REVERT: c 4 ILE cc_start: 0.7736 (mt) cc_final: 0.7316 (mm) REVERT: c 23 LEU cc_start: 0.8475 (OUTLIER) cc_final: 0.8009 (tt) REVERT: c 33 ASN cc_start: 0.7563 (t0) cc_final: 0.6920 (t0) REVERT: c 48 PHE cc_start: 0.8279 (OUTLIER) cc_final: 0.7318 (t80) REVERT: c 108 LEU cc_start: 0.7640 (mt) cc_final: 0.7317 (mp) REVERT: c 111 THR cc_start: 0.7421 (t) cc_final: 0.7203 (p) REVERT: e 23 LEU cc_start: 0.8501 (OUTLIER) cc_final: 0.7574 (tt) REVERT: e 48 PHE cc_start: 0.8317 (OUTLIER) cc_final: 0.7709 (t80) REVERT: e 94 ILE cc_start: 0.7563 (OUTLIER) cc_final: 0.7353 (mm) REVERT: e 107 THR cc_start: 0.6928 (t) cc_final: 0.6596 (p) REVERT: e 111 THR cc_start: 0.7496 (t) cc_final: 0.7233 (p) REVERT: e 122 ARG cc_start: 0.8560 (OUTLIER) cc_final: 0.8013 (tpp-160) REVERT: g 33 ASN cc_start: 0.7472 (t0) cc_final: 0.6999 (t0) REVERT: g 46 ARG cc_start: 0.6904 (ttm170) cc_final: 0.6597 (mtt180) REVERT: g 48 PHE cc_start: 0.8241 (OUTLIER) cc_final: 0.7536 (t80) REVERT: g 69 VAL cc_start: 0.8033 (m) cc_final: 0.7716 (p) REVERT: g 91 ASN cc_start: 0.7582 (OUTLIER) cc_final: 0.7158 (m-40) REVERT: g 94 ILE cc_start: 0.7489 (OUTLIER) cc_final: 0.7182 (mm) REVERT: g 108 LEU cc_start: 0.7641 (mt) cc_final: 0.7359 (mp) REVERT: g 111 THR cc_start: 0.7424 (t) cc_final: 0.7184 (p) REVERT: i 23 LEU cc_start: 0.8484 (OUTLIER) cc_final: 0.7626 (tt) REVERT: i 48 PHE cc_start: 0.8241 (OUTLIER) cc_final: 0.7130 (t80) REVERT: i 94 ILE cc_start: 0.7673 (OUTLIER) cc_final: 0.7437 (mm) REVERT: i 111 THR cc_start: 0.7453 (t) cc_final: 0.7220 (p) REVERT: k 4 ILE cc_start: 0.7835 (mt) cc_final: 0.7350 (mm) REVERT: k 33 ASN cc_start: 0.7514 (t0) cc_final: 0.6849 (t0) REVERT: k 48 PHE cc_start: 0.8161 (OUTLIER) cc_final: 0.6982 (t80) REVERT: k 111 THR cc_start: 0.7460 (t) cc_final: 0.7233 (p) REVERT: m 4 ILE cc_start: 0.7855 (mt) cc_final: 0.7447 (mm) REVERT: m 23 LEU cc_start: 0.8454 (OUTLIER) cc_final: 0.8048 (tt) REVERT: m 33 ASN cc_start: 0.7481 (t0) cc_final: 0.6866 (t0) REVERT: m 34 GLN cc_start: 0.7167 (mm-40) cc_final: 0.6959 (mp10) REVERT: m 48 PHE cc_start: 0.8212 (OUTLIER) cc_final: 0.7597 (t80) REVERT: m 111 THR cc_start: 0.7372 (t) cc_final: 0.7142 (p) REVERT: A 4 ILE cc_start: 0.7713 (mt) cc_final: 0.7272 (mm) REVERT: A 23 LEU cc_start: 0.8516 (OUTLIER) cc_final: 0.7639 (tt) REVERT: A 33 ASN cc_start: 0.7558 (t0) cc_final: 0.6955 (t0) REVERT: A 46 ARG cc_start: 0.7017 (ttm170) cc_final: 0.6614 (mtt180) REVERT: A 48 PHE cc_start: 0.8361 (OUTLIER) cc_final: 0.7618 (t80) REVERT: A 108 LEU cc_start: 0.7653 (mt) cc_final: 0.7245 (tt) REVERT: A 111 THR cc_start: 0.7409 (t) cc_final: 0.7149 (p) REVERT: o 4 ILE cc_start: 0.7694 (mt) cc_final: 0.7282 (mm) REVERT: o 23 LEU cc_start: 0.8531 (OUTLIER) cc_final: 0.7937 (tt) REVERT: o 33 ASN cc_start: 0.7516 (t0) cc_final: 0.7120 (t0) REVERT: o 48 PHE cc_start: 0.8078 (OUTLIER) cc_final: 0.7145 (t80) REVERT: o 69 VAL cc_start: 0.7950 (m) cc_final: 0.7642 (p) REVERT: o 108 LEU cc_start: 0.7721 (mt) cc_final: 0.7401 (mp) REVERT: o 111 THR cc_start: 0.7401 (t) cc_final: 0.7175 (p) REVERT: q 4 ILE cc_start: 0.7736 (mt) cc_final: 0.7325 (mm) REVERT: q 23 LEU cc_start: 0.8405 (OUTLIER) cc_final: 0.8003 (tt) REVERT: q 33 ASN cc_start: 0.7361 (t0) cc_final: 0.6833 (t0) REVERT: q 47 GLN cc_start: 0.8166 (pt0) cc_final: 0.7673 (pt0) REVERT: q 48 PHE cc_start: 0.8348 (OUTLIER) cc_final: 0.7232 (t80) REVERT: q 94 ILE cc_start: 0.7630 (OUTLIER) cc_final: 0.7377 (mm) REVERT: q 122 ARG cc_start: 0.8673 (OUTLIER) cc_final: 0.8219 (tpp80) REVERT: s 48 PHE cc_start: 0.8255 (OUTLIER) cc_final: 0.7952 (t80) REVERT: s 111 THR cc_start: 0.7467 (t) cc_final: 0.7219 (p) REVERT: u 23 LEU cc_start: 0.8545 (OUTLIER) cc_final: 0.8047 (tt) REVERT: u 33 ASN cc_start: 0.7570 (t0) cc_final: 0.6702 (t0) REVERT: u 34 GLN cc_start: 0.7309 (mm-40) cc_final: 0.7099 (mp10) REVERT: u 46 ARG cc_start: 0.7018 (ttm170) cc_final: 0.6717 (mtt180) REVERT: u 48 PHE cc_start: 0.8234 (OUTLIER) cc_final: 0.7565 (t80) REVERT: u 69 VAL cc_start: 0.7967 (m) cc_final: 0.7651 (p) REVERT: u 111 THR cc_start: 0.7401 (t) cc_final: 0.7146 (p) REVERT: w 4 ILE cc_start: 0.7747 (mt) cc_final: 0.7330 (mm) REVERT: w 47 GLN cc_start: 0.8186 (pt0) cc_final: 0.7951 (pt0) REVERT: w 48 PHE cc_start: 0.8348 (OUTLIER) cc_final: 0.8073 (t80) REVERT: w 108 LEU cc_start: 0.7626 (mt) cc_final: 0.7251 (mp) REVERT: w 111 THR cc_start: 0.7554 (t) cc_final: 0.7282 (p) REVERT: w 122 ARG cc_start: 0.8697 (OUTLIER) cc_final: 0.8238 (tpp80) REVERT: y 23 LEU cc_start: 0.8461 (OUTLIER) cc_final: 0.8093 (tp) REVERT: y 33 ASN cc_start: 0.7722 (t0) cc_final: 0.7075 (t0) REVERT: y 48 PHE cc_start: 0.8266 (OUTLIER) cc_final: 0.6927 (t80) REVERT: y 73 ASN cc_start: 0.8614 (t0) cc_final: 0.8393 (t0) REVERT: y 107 THR cc_start: 0.6947 (t) cc_final: 0.6665 (p) REVERT: y 108 LEU cc_start: 0.7632 (mt) cc_final: 0.7368 (mp) REVERT: y 111 THR cc_start: 0.7541 (t) cc_final: 0.7322 (p) REVERT: y 122 ARG cc_start: 0.8662 (OUTLIER) cc_final: 0.8116 (tpp-160) REVERT: AA 4 ILE cc_start: 0.7772 (mt) cc_final: 0.7390 (mm) REVERT: AA 23 LEU cc_start: 0.8521 (OUTLIER) cc_final: 0.8121 (tt) REVERT: AA 33 ASN cc_start: 0.7472 (t0) cc_final: 0.6885 (t0) REVERT: AA 48 PHE cc_start: 0.8229 (OUTLIER) cc_final: 0.7855 (t80) REVERT: AA 92 ARG cc_start: 0.7377 (tpt170) cc_final: 0.7098 (tpt170) REVERT: AA 108 LEU cc_start: 0.7658 (mt) cc_final: 0.7325 (mp) REVERT: AA 111 THR cc_start: 0.7385 (t) cc_final: 0.7158 (p) REVERT: AC 4 ILE cc_start: 0.7672 (mt) cc_final: 0.7202 (mm) REVERT: AC 33 ASN cc_start: 0.7624 (t0) cc_final: 0.7197 (t0) REVERT: AC 48 PHE cc_start: 0.8374 (OUTLIER) cc_final: 0.7499 (t80) REVERT: AC 73 ASN cc_start: 0.8589 (t0) cc_final: 0.8384 (t0) REVERT: AC 91 ASN cc_start: 0.7573 (OUTLIER) cc_final: 0.7318 (m-40) REVERT: AC 111 THR cc_start: 0.7512 (t) cc_final: 0.7263 (p) REVERT: AC 141 ARG cc_start: 0.7055 (tmm-80) cc_final: 0.6805 (ttm170) REVERT: AE 23 LEU cc_start: 0.8538 (OUTLIER) cc_final: 0.8000 (tt) REVERT: AE 33 ASN cc_start: 0.7591 (t0) cc_final: 0.7036 (t0) REVERT: AE 46 ARG cc_start: 0.7127 (ttm170) cc_final: 0.6645 (ttt-90) REVERT: AE 48 PHE cc_start: 0.8206 (OUTLIER) cc_final: 0.7313 (t80) REVERT: AE 69 VAL cc_start: 0.8024 (m) cc_final: 0.7730 (p) REVERT: AE 73 ASN cc_start: 0.8645 (t0) cc_final: 0.8435 (t0) REVERT: AE 108 LEU cc_start: 0.7494 (mt) cc_final: 0.7141 (mp) REVERT: AE 111 THR cc_start: 0.7529 (t) cc_final: 0.7268 (p) REVERT: AG 4 ILE cc_start: 0.7717 (mt) cc_final: 0.7319 (mm) REVERT: AG 23 LEU cc_start: 0.8497 (OUTLIER) cc_final: 0.8216 (tp) REVERT: AG 47 GLN cc_start: 0.8243 (pt0) cc_final: 0.7833 (pt0) REVERT: AG 48 PHE cc_start: 0.8339 (OUTLIER) cc_final: 0.7465 (t80) REVERT: AG 70 TYR cc_start: 0.8384 (t80) cc_final: 0.8114 (t80) REVERT: AG 94 ILE cc_start: 0.7749 (OUTLIER) cc_final: 0.7521 (mm) REVERT: AG 108 LEU cc_start: 0.7408 (mt) cc_final: 0.7144 (mp) REVERT: AG 111 THR cc_start: 0.7553 (t) cc_final: 0.7346 (p) REVERT: AI 33 ASN cc_start: 0.7553 (t0) cc_final: 0.7080 (t0) REVERT: AI 46 ARG cc_start: 0.7010 (ttm170) cc_final: 0.6667 (ttp-170) REVERT: AI 48 PHE cc_start: 0.8287 (OUTLIER) cc_final: 0.7643 (t80) REVERT: AI 107 THR cc_start: 0.6904 (t) cc_final: 0.6526 (p) REVERT: AI 111 THR cc_start: 0.7598 (t) cc_final: 0.7356 (p) REVERT: AI 141 ARG cc_start: 0.6978 (tmm-80) cc_final: 0.6615 (ttm170) REVERT: AK 23 LEU cc_start: 0.8558 (OUTLIER) cc_final: 0.8115 (tt) REVERT: AK 33 ASN cc_start: 0.7627 (t0) cc_final: 0.7178 (t0) REVERT: AK 46 ARG cc_start: 0.7077 (ttm170) cc_final: 0.6640 (ttt-90) REVERT: AK 48 PHE cc_start: 0.8236 (OUTLIER) cc_final: 0.7429 (t80) REVERT: AK 69 VAL cc_start: 0.8027 (m) cc_final: 0.7743 (p) REVERT: AK 90 ARG cc_start: 0.7438 (mtp-110) cc_final: 0.7114 (mtp85) REVERT: AK 91 ASN cc_start: 0.7581 (OUTLIER) cc_final: 0.7280 (m-40) REVERT: AK 92 ARG cc_start: 0.7687 (tpt170) cc_final: 0.4792 (mmp-170) REVERT: AK 94 ILE cc_start: 0.7700 (OUTLIER) cc_final: 0.7349 (mm) REVERT: AK 111 THR cc_start: 0.7377 (t) cc_final: 0.7162 (p) REVERT: AK 122 ARG cc_start: 0.8683 (OUTLIER) cc_final: 0.8204 (tpp80) REVERT: AM 23 LEU cc_start: 0.8507 (OUTLIER) cc_final: 0.8219 (tp) REVERT: AM 33 ASN cc_start: 0.7693 (t0) cc_final: 0.7104 (t0) REVERT: AM 48 PHE cc_start: 0.8260 (OUTLIER) cc_final: 0.7184 (t80) REVERT: AM 111 THR cc_start: 0.7465 (t) cc_final: 0.7220 (p) REVERT: AO 4 ILE cc_start: 0.7656 (mt) cc_final: 0.7225 (mm) REVERT: AO 22 GLU cc_start: 0.7937 (tp30) cc_final: 0.7734 (tp30) REVERT: AO 33 ASN cc_start: 0.7457 (t0) cc_final: 0.6886 (t0) REVERT: AO 34 GLN cc_start: 0.7446 (mm-40) cc_final: 0.7209 (mp10) REVERT: AO 46 ARG cc_start: 0.7073 (ttm170) cc_final: 0.6736 (ttp-170) REVERT: AO 48 PHE cc_start: 0.8140 (OUTLIER) cc_final: 0.7841 (t80) REVERT: AO 92 ARG cc_start: 0.7696 (tpt170) cc_final: 0.4777 (mmp-170) REVERT: AO 94 ILE cc_start: 0.7757 (OUTLIER) cc_final: 0.7343 (mm) REVERT: AO 111 THR cc_start: 0.7465 (t) cc_final: 0.7208 (p) REVERT: AO 122 ARG cc_start: 0.8568 (OUTLIER) cc_final: 0.8103 (tpp80) REVERT: AQ 46 ARG cc_start: 0.6954 (ttm170) cc_final: 0.6526 (ttt-90) REVERT: AQ 48 PHE cc_start: 0.8340 (OUTLIER) cc_final: 0.7673 (t80) REVERT: AQ 92 ARG cc_start: 0.7643 (tpt170) cc_final: 0.4705 (mmp-170) REVERT: AQ 111 THR cc_start: 0.7450 (t) cc_final: 0.7229 (p) REVERT: AQ 122 ARG cc_start: 0.8624 (OUTLIER) cc_final: 0.8100 (tpp-160) REVERT: AS 33 ASN cc_start: 0.7697 (t0) cc_final: 0.7333 (t0) REVERT: AS 46 ARG cc_start: 0.7066 (ttm170) cc_final: 0.6739 (ttp-170) REVERT: AS 48 PHE cc_start: 0.8319 (OUTLIER) cc_final: 0.7168 (t80) REVERT: AS 111 THR cc_start: 0.7464 (t) cc_final: 0.7219 (p) REVERT: AU 4 ILE cc_start: 0.7757 (mt) cc_final: 0.7378 (mm) REVERT: AU 23 LEU cc_start: 0.8496 (OUTLIER) cc_final: 0.8008 (tt) REVERT: AU 33 ASN cc_start: 0.7568 (t0) cc_final: 0.6724 (t0) REVERT: AU 46 ARG cc_start: 0.7045 (ttm170) cc_final: 0.6662 (ttt-90) REVERT: AU 48 PHE cc_start: 0.8172 (OUTLIER) cc_final: 0.7627 (t80) REVERT: AU 73 ASN cc_start: 0.8665 (t0) cc_final: 0.8420 (t0) REVERT: AU 93 ILE cc_start: 0.7820 (OUTLIER) cc_final: 0.7582 (tp) REVERT: AU 94 ILE cc_start: 0.7733 (OUTLIER) cc_final: 0.7439 (mm) REVERT: AU 111 THR cc_start: 0.7378 (t) cc_final: 0.7134 (p) REVERT: AW 4 ILE cc_start: 0.7566 (mt) cc_final: 0.7225 (mm) REVERT: AW 33 ASN cc_start: 0.7582 (t0) cc_final: 0.7015 (t0) REVERT: AW 46 ARG cc_start: 0.7158 (ttm170) cc_final: 0.6769 (ttp-170) REVERT: AW 48 PHE cc_start: 0.8288 (OUTLIER) cc_final: 0.7768 (t80) REVERT: AW 69 VAL cc_start: 0.8117 (m) cc_final: 0.7895 (p) REVERT: AW 108 LEU cc_start: 0.7458 (mt) cc_final: 0.7146 (mp) REVERT: AW 111 THR cc_start: 0.7471 (t) cc_final: 0.7262 (p) REVERT: AY 33 ASN cc_start: 0.7574 (t0) cc_final: 0.6986 (t0) REVERT: AY 46 ARG cc_start: 0.7111 (ttm170) cc_final: 0.6764 (ttp-170) REVERT: AY 48 PHE cc_start: 0.8186 (OUTLIER) cc_final: 0.7271 (t80) REVERT: AY 91 ASN cc_start: 0.7347 (OUTLIER) cc_final: 0.7115 (m-40) REVERT: AY 94 ILE cc_start: 0.7724 (OUTLIER) cc_final: 0.7464 (mm) REVERT: AY 108 LEU cc_start: 0.7520 (mt) cc_final: 0.7077 (mp) REVERT: AY 111 THR cc_start: 0.7373 (t) cc_final: 0.7130 (p) REVERT: A0 33 ASN cc_start: 0.7479 (t0) cc_final: 0.7098 (t0) REVERT: A0 46 ARG cc_start: 0.7068 (ttm170) cc_final: 0.6562 (ttt-90) REVERT: A0 48 PHE cc_start: 0.8271 (OUTLIER) cc_final: 0.7082 (t80) REVERT: A0 92 ARG cc_start: 0.7697 (tpt170) cc_final: 0.4675 (mmp-170) REVERT: A2 4 ILE cc_start: 0.7574 (mt) cc_final: 0.7251 (mm) REVERT: A2 23 LEU cc_start: 0.8539 (OUTLIER) cc_final: 0.7740 (tt) REVERT: A2 46 ARG cc_start: 0.6978 (ttm170) cc_final: 0.6525 (ttp-170) REVERT: A2 48 PHE cc_start: 0.8392 (OUTLIER) cc_final: 0.8094 (t80) REVERT: A2 69 VAL cc_start: 0.8032 (m) cc_final: 0.7733 (p) REVERT: A2 77 ASP cc_start: 0.8068 (OUTLIER) cc_final: 0.7856 (t0) REVERT: A2 93 ILE cc_start: 0.7670 (OUTLIER) cc_final: 0.7468 (tp) REVERT: A2 94 ILE cc_start: 0.7766 (OUTLIER) cc_final: 0.7392 (mm) REVERT: A2 107 THR cc_start: 0.7087 (t) cc_final: 0.6704 (p) REVERT: A2 111 THR cc_start: 0.7506 (t) cc_final: 0.7242 (p) REVERT: A2 154 SER cc_start: 0.7828 (t) cc_final: 0.7496 (m) REVERT: A4 46 ARG cc_start: 0.7094 (ttm170) cc_final: 0.6765 (ttp-170) REVERT: A4 47 GLN cc_start: 0.8381 (pt0) cc_final: 0.8175 (pt0) REVERT: A4 48 PHE cc_start: 0.8196 (OUTLIER) cc_final: 0.7730 (t80) REVERT: A4 92 ARG cc_start: 0.7639 (tpt170) cc_final: 0.4710 (mmp-170) REVERT: A4 94 ILE cc_start: 0.7654 (OUTLIER) cc_final: 0.7275 (mm) REVERT: A4 108 LEU cc_start: 0.7657 (mt) cc_final: 0.7249 (mp) REVERT: A4 111 THR cc_start: 0.7486 (t) cc_final: 0.7266 (p) REVERT: A6 23 LEU cc_start: 0.8543 (OUTLIER) cc_final: 0.7967 (tt) REVERT: A6 33 ASN cc_start: 0.7627 (t0) cc_final: 0.6858 (t0) REVERT: A6 46 ARG cc_start: 0.6997 (ttm170) cc_final: 0.6479 (ttt-90) REVERT: A6 47 GLN cc_start: 0.8353 (pt0) cc_final: 0.7978 (pt0) REVERT: A6 48 PHE cc_start: 0.8375 (OUTLIER) cc_final: 0.7494 (t80) REVERT: A8 33 ASN cc_start: 0.7570 (t0) cc_final: 0.6639 (t0) REVERT: A8 34 GLN cc_start: 0.7341 (mm-40) cc_final: 0.7109 (mp10) REVERT: A8 48 PHE cc_start: 0.8229 (OUTLIER) cc_final: 0.7288 (t80) REVERT: A8 91 ASN cc_start: 0.7748 (OUTLIER) cc_final: 0.7501 (m-40) REVERT: A8 92 ARG cc_start: 0.7641 (tpt170) cc_final: 0.4617 (mmp-170) REVERT: A8 108 LEU cc_start: 0.7436 (mt) cc_final: 0.7085 (mp) REVERT: A8 111 THR cc_start: 0.7658 (t) cc_final: 0.7374 (p) outliers start: 931 outliers final: 224 residues processed: 2540 average time/residue: 0.6654 time to fit residues: 2732.6296 Evaluate side-chains 1586 residues out of total 6566 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 343 poor density : 1243 time to evaluate : 5.037 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 9 GLN Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 48 PHE Chi-restraints excluded: chain B residue 93 ILE Chi-restraints excluded: chain B residue 94 ILE Chi-restraints excluded: chain B residue 103 THR Chi-restraints excluded: chain B residue 128 LEU Chi-restraints excluded: chain D residue 9 GLN Chi-restraints excluded: chain D residue 48 PHE Chi-restraints excluded: chain D residue 78 PRO Chi-restraints excluded: chain D residue 93 ILE Chi-restraints excluded: chain D residue 103 THR Chi-restraints excluded: chain D residue 122 ARG Chi-restraints excluded: chain D residue 128 LEU Chi-restraints excluded: chain F residue 9 GLN Chi-restraints excluded: chain F residue 23 LEU Chi-restraints excluded: chain F residue 48 PHE Chi-restraints excluded: chain F residue 103 THR Chi-restraints excluded: chain F residue 122 ARG Chi-restraints excluded: chain F residue 128 LEU Chi-restraints excluded: chain H residue 9 GLN Chi-restraints excluded: chain H residue 23 LEU Chi-restraints excluded: chain H residue 48 PHE Chi-restraints excluded: chain H residue 91 ASN Chi-restraints excluded: chain H residue 103 THR Chi-restraints excluded: chain H residue 122 ARG Chi-restraints excluded: chain H residue 128 LEU Chi-restraints excluded: chain J residue 9 GLN Chi-restraints excluded: chain J residue 23 LEU Chi-restraints excluded: chain J residue 48 PHE Chi-restraints excluded: chain J residue 94 ILE Chi-restraints excluded: chain J residue 103 THR Chi-restraints excluded: chain J residue 122 ARG Chi-restraints excluded: chain J residue 128 LEU Chi-restraints excluded: chain L residue 9 GLN Chi-restraints excluded: chain L residue 23 LEU Chi-restraints excluded: chain L residue 48 PHE Chi-restraints excluded: chain L residue 93 ILE Chi-restraints excluded: chain L residue 103 THR Chi-restraints excluded: chain L residue 122 ARG Chi-restraints excluded: chain L residue 128 LEU Chi-restraints excluded: chain N residue 9 GLN Chi-restraints excluded: chain N residue 48 PHE Chi-restraints excluded: chain N residue 94 ILE Chi-restraints excluded: chain N residue 103 THR Chi-restraints excluded: chain N residue 122 ARG Chi-restraints excluded: chain N residue 128 LEU Chi-restraints excluded: chain P residue 9 GLN Chi-restraints excluded: chain P residue 23 LEU Chi-restraints excluded: chain P residue 48 PHE Chi-restraints excluded: chain P residue 93 ILE Chi-restraints excluded: chain P residue 94 ILE Chi-restraints excluded: chain P residue 103 THR Chi-restraints excluded: chain P residue 122 ARG Chi-restraints excluded: chain P residue 128 LEU Chi-restraints excluded: chain S residue 9 GLN Chi-restraints excluded: chain S residue 23 LEU Chi-restraints excluded: chain S residue 48 PHE Chi-restraints excluded: chain S residue 78 PRO Chi-restraints excluded: chain S residue 103 THR Chi-restraints excluded: chain S residue 122 ARG Chi-restraints excluded: chain S residue 128 LEU Chi-restraints excluded: chain U residue 9 GLN Chi-restraints excluded: chain U residue 23 LEU Chi-restraints excluded: chain U residue 48 PHE Chi-restraints excluded: chain U residue 103 THR Chi-restraints excluded: chain U residue 122 ARG Chi-restraints excluded: chain U residue 128 LEU Chi-restraints excluded: chain W residue 9 GLN Chi-restraints excluded: chain W residue 23 LEU Chi-restraints excluded: chain W residue 48 PHE Chi-restraints excluded: chain W residue 93 ILE Chi-restraints excluded: chain W residue 94 ILE Chi-restraints excluded: chain W residue 103 THR Chi-restraints excluded: chain W residue 122 ARG Chi-restraints excluded: chain W residue 128 LEU Chi-restraints excluded: chain Y residue 9 GLN Chi-restraints excluded: chain Y residue 23 LEU Chi-restraints excluded: chain Y residue 48 PHE Chi-restraints excluded: chain Y residue 103 THR Chi-restraints excluded: chain Y residue 122 ARG Chi-restraints excluded: chain Y residue 128 LEU Chi-restraints excluded: chain 0 residue 9 GLN Chi-restraints excluded: chain 0 residue 23 LEU Chi-restraints excluded: chain 0 residue 48 PHE Chi-restraints excluded: chain 0 residue 78 PRO Chi-restraints excluded: chain 0 residue 93 ILE Chi-restraints excluded: chain 0 residue 94 ILE Chi-restraints excluded: chain 0 residue 103 THR Chi-restraints excluded: chain 0 residue 122 ARG Chi-restraints excluded: chain 0 residue 128 LEU Chi-restraints excluded: chain 2 residue 9 GLN Chi-restraints excluded: chain 2 residue 23 LEU Chi-restraints excluded: chain 2 residue 48 PHE Chi-restraints excluded: chain 2 residue 93 ILE Chi-restraints excluded: chain 2 residue 94 ILE Chi-restraints excluded: chain 2 residue 103 THR Chi-restraints excluded: chain 2 residue 122 ARG Chi-restraints excluded: chain 2 residue 128 LEU Chi-restraints excluded: chain 4 residue 9 GLN Chi-restraints excluded: chain 4 residue 48 PHE Chi-restraints excluded: chain 4 residue 93 ILE Chi-restraints excluded: chain 4 residue 103 THR Chi-restraints excluded: chain 4 residue 122 ARG Chi-restraints excluded: chain 4 residue 128 LEU Chi-restraints excluded: chain 6 residue 9 GLN Chi-restraints excluded: chain 6 residue 23 LEU Chi-restraints excluded: chain 6 residue 48 PHE Chi-restraints excluded: chain 6 residue 93 ILE Chi-restraints excluded: chain 6 residue 94 ILE Chi-restraints excluded: chain 6 residue 103 THR Chi-restraints excluded: chain 6 residue 122 ARG Chi-restraints excluded: chain 6 residue 128 LEU Chi-restraints excluded: chain 8 residue 9 GLN Chi-restraints excluded: chain 8 residue 48 PHE Chi-restraints excluded: chain 8 residue 103 THR Chi-restraints excluded: chain 8 residue 122 ARG Chi-restraints excluded: chain 8 residue 128 LEU Chi-restraints excluded: chain a residue 9 GLN Chi-restraints excluded: chain a residue 48 PHE Chi-restraints excluded: chain a residue 93 ILE Chi-restraints excluded: chain a residue 94 ILE Chi-restraints excluded: chain a residue 103 THR Chi-restraints excluded: chain a residue 122 ARG Chi-restraints excluded: chain a residue 128 LEU Chi-restraints excluded: chain c residue 9 GLN Chi-restraints excluded: chain c residue 23 LEU Chi-restraints excluded: chain c residue 48 PHE Chi-restraints excluded: chain c residue 103 THR Chi-restraints excluded: chain c residue 122 ARG Chi-restraints excluded: chain c residue 128 LEU Chi-restraints excluded: chain e residue 9 GLN Chi-restraints excluded: chain e residue 23 LEU Chi-restraints excluded: chain e residue 48 PHE Chi-restraints excluded: chain e residue 94 ILE Chi-restraints excluded: chain e residue 103 THR Chi-restraints excluded: chain e residue 122 ARG Chi-restraints excluded: chain e residue 128 LEU Chi-restraints excluded: chain g residue 9 GLN Chi-restraints excluded: chain g residue 48 PHE Chi-restraints excluded: chain g residue 91 ASN Chi-restraints excluded: chain g residue 93 ILE Chi-restraints excluded: chain g residue 94 ILE Chi-restraints excluded: chain g residue 103 THR Chi-restraints excluded: chain g residue 122 ARG Chi-restraints excluded: chain g residue 128 LEU Chi-restraints excluded: chain i residue 9 GLN Chi-restraints excluded: chain i residue 23 LEU Chi-restraints excluded: chain i residue 48 PHE Chi-restraints excluded: chain i residue 93 ILE Chi-restraints excluded: chain i residue 94 ILE Chi-restraints excluded: chain i residue 103 THR Chi-restraints excluded: chain i residue 122 ARG Chi-restraints excluded: chain i residue 128 LEU Chi-restraints excluded: chain k residue 9 GLN Chi-restraints excluded: chain k residue 48 PHE Chi-restraints excluded: chain k residue 103 THR Chi-restraints excluded: chain k residue 122 ARG Chi-restraints excluded: chain k residue 128 LEU Chi-restraints excluded: chain m residue 9 GLN Chi-restraints excluded: chain m residue 23 LEU Chi-restraints excluded: chain m residue 48 PHE Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain m residue 122 ARG Chi-restraints excluded: chain m residue 128 LEU Chi-restraints excluded: chain A residue 9 GLN Chi-restraints excluded: chain A residue 23 LEU Chi-restraints excluded: chain A residue 48 PHE Chi-restraints excluded: chain A residue 93 ILE Chi-restraints excluded: chain A residue 103 THR Chi-restraints excluded: chain A residue 122 ARG Chi-restraints excluded: chain A residue 128 LEU Chi-restraints excluded: chain o residue 9 GLN Chi-restraints excluded: chain o residue 23 LEU Chi-restraints excluded: chain o residue 48 PHE Chi-restraints excluded: chain o residue 78 PRO Chi-restraints excluded: chain o residue 93 ILE Chi-restraints excluded: chain o residue 103 THR Chi-restraints excluded: chain o residue 122 ARG Chi-restraints excluded: chain o residue 128 LEU Chi-restraints excluded: chain q residue 9 GLN Chi-restraints excluded: chain q residue 23 LEU Chi-restraints excluded: chain q residue 48 PHE Chi-restraints excluded: chain q residue 93 ILE Chi-restraints excluded: chain q residue 94 ILE Chi-restraints excluded: chain q residue 103 THR Chi-restraints excluded: chain q residue 122 ARG Chi-restraints excluded: chain q residue 128 LEU Chi-restraints excluded: chain s residue 9 GLN Chi-restraints excluded: chain s residue 48 PHE Chi-restraints excluded: chain s residue 103 THR Chi-restraints excluded: chain s residue 122 ARG Chi-restraints excluded: chain s residue 128 LEU Chi-restraints excluded: chain u residue 9 GLN Chi-restraints excluded: chain u residue 23 LEU Chi-restraints excluded: chain u residue 48 PHE Chi-restraints excluded: chain u residue 103 THR Chi-restraints excluded: chain u residue 122 ARG Chi-restraints excluded: chain u residue 128 LEU Chi-restraints excluded: chain w residue 9 GLN Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 48 PHE Chi-restraints excluded: chain w residue 93 ILE Chi-restraints excluded: chain w residue 103 THR Chi-restraints excluded: chain w residue 122 ARG Chi-restraints excluded: chain w residue 128 LEU Chi-restraints excluded: chain y residue 9 GLN Chi-restraints excluded: chain y residue 23 LEU Chi-restraints excluded: chain y residue 48 PHE Chi-restraints excluded: chain y residue 78 PRO Chi-restraints excluded: chain y residue 93 ILE Chi-restraints excluded: chain y residue 103 THR Chi-restraints excluded: chain y residue 122 ARG Chi-restraints excluded: chain y residue 128 LEU Chi-restraints excluded: chain AA residue 9 GLN Chi-restraints excluded: chain AA residue 23 LEU Chi-restraints excluded: chain AA residue 48 PHE Chi-restraints excluded: chain AA residue 103 THR Chi-restraints excluded: chain AA residue 122 ARG Chi-restraints excluded: chain AA residue 128 LEU Chi-restraints excluded: chain AC residue 9 GLN Chi-restraints excluded: chain AC residue 48 PHE Chi-restraints excluded: chain AC residue 91 ASN Chi-restraints excluded: chain AC residue 103 THR Chi-restraints excluded: chain AC residue 122 ARG Chi-restraints excluded: chain AC residue 128 LEU Chi-restraints excluded: chain AE residue 9 GLN Chi-restraints excluded: chain AE residue 23 LEU Chi-restraints excluded: chain AE residue 48 PHE Chi-restraints excluded: chain AE residue 78 PRO Chi-restraints excluded: chain AE residue 93 ILE Chi-restraints excluded: chain AE residue 103 THR Chi-restraints excluded: chain AE residue 122 ARG Chi-restraints excluded: chain AE residue 128 LEU Chi-restraints excluded: chain AG residue 9 GLN Chi-restraints excluded: chain AG residue 23 LEU Chi-restraints excluded: chain AG residue 48 PHE Chi-restraints excluded: chain AG residue 78 PRO Chi-restraints excluded: chain AG residue 93 ILE Chi-restraints excluded: chain AG residue 94 ILE Chi-restraints excluded: chain AG residue 103 THR Chi-restraints excluded: chain AG residue 122 ARG Chi-restraints excluded: chain AG residue 128 LEU Chi-restraints excluded: chain AI residue 9 GLN Chi-restraints excluded: chain AI residue 48 PHE Chi-restraints excluded: chain AI residue 93 ILE Chi-restraints excluded: chain AI residue 103 THR Chi-restraints excluded: chain AI residue 122 ARG Chi-restraints excluded: chain AI residue 128 LEU Chi-restraints excluded: chain AK residue 9 GLN Chi-restraints excluded: chain AK residue 23 LEU Chi-restraints excluded: chain AK residue 48 PHE Chi-restraints excluded: chain AK residue 91 ASN Chi-restraints excluded: chain AK residue 94 ILE Chi-restraints excluded: chain AK residue 103 THR Chi-restraints excluded: chain AK residue 122 ARG Chi-restraints excluded: chain AK residue 128 LEU Chi-restraints excluded: chain AM residue 9 GLN Chi-restraints excluded: chain AM residue 23 LEU Chi-restraints excluded: chain AM residue 48 PHE Chi-restraints excluded: chain AM residue 103 THR Chi-restraints excluded: chain AM residue 122 ARG Chi-restraints excluded: chain AM residue 128 LEU Chi-restraints excluded: chain AO residue 9 GLN Chi-restraints excluded: chain AO residue 48 PHE Chi-restraints excluded: chain AO residue 78 PRO Chi-restraints excluded: chain AO residue 93 ILE Chi-restraints excluded: chain AO residue 94 ILE Chi-restraints excluded: chain AO residue 103 THR Chi-restraints excluded: chain AO residue 122 ARG Chi-restraints excluded: chain AO residue 128 LEU Chi-restraints excluded: chain AQ residue 9 GLN Chi-restraints excluded: chain AQ residue 23 LEU Chi-restraints excluded: chain AQ residue 48 PHE Chi-restraints excluded: chain AQ residue 93 ILE Chi-restraints excluded: chain AQ residue 103 THR Chi-restraints excluded: chain AQ residue 122 ARG Chi-restraints excluded: chain AQ residue 128 LEU Chi-restraints excluded: chain AS residue 9 GLN Chi-restraints excluded: chain AS residue 48 PHE Chi-restraints excluded: chain AS residue 93 ILE Chi-restraints excluded: chain AS residue 103 THR Chi-restraints excluded: chain AS residue 122 ARG Chi-restraints excluded: chain AS residue 128 LEU Chi-restraints excluded: chain AU residue 9 GLN Chi-restraints excluded: chain AU residue 23 LEU Chi-restraints excluded: chain AU residue 48 PHE Chi-restraints excluded: chain AU residue 93 ILE Chi-restraints excluded: chain AU residue 94 ILE Chi-restraints excluded: chain AU residue 103 THR Chi-restraints excluded: chain AU residue 122 ARG Chi-restraints excluded: chain AU residue 128 LEU Chi-restraints excluded: chain AW residue 9 GLN Chi-restraints excluded: chain AW residue 23 LEU Chi-restraints excluded: chain AW residue 48 PHE Chi-restraints excluded: chain AW residue 93 ILE Chi-restraints excluded: chain AW residue 103 THR Chi-restraints excluded: chain AW residue 122 ARG Chi-restraints excluded: chain AW residue 128 LEU Chi-restraints excluded: chain AY residue 9 GLN Chi-restraints excluded: chain AY residue 48 PHE Chi-restraints excluded: chain AY residue 91 ASN Chi-restraints excluded: chain AY residue 94 ILE Chi-restraints excluded: chain AY residue 103 THR Chi-restraints excluded: chain AY residue 122 ARG Chi-restraints excluded: chain AY residue 128 LEU Chi-restraints excluded: chain A0 residue 9 GLN Chi-restraints excluded: chain A0 residue 48 PHE Chi-restraints excluded: chain A0 residue 103 THR Chi-restraints excluded: chain A0 residue 122 ARG Chi-restraints excluded: chain A0 residue 128 LEU Chi-restraints excluded: chain A2 residue 9 GLN Chi-restraints excluded: chain A2 residue 23 LEU Chi-restraints excluded: chain A2 residue 48 PHE Chi-restraints excluded: chain A2 residue 77 ASP Chi-restraints excluded: chain A2 residue 78 PRO Chi-restraints excluded: chain A2 residue 93 ILE Chi-restraints excluded: chain A2 residue 94 ILE Chi-restraints excluded: chain A2 residue 103 THR Chi-restraints excluded: chain A2 residue 122 ARG Chi-restraints excluded: chain A2 residue 128 LEU Chi-restraints excluded: chain A4 residue 9 GLN Chi-restraints excluded: chain A4 residue 48 PHE Chi-restraints excluded: chain A4 residue 93 ILE Chi-restraints excluded: chain A4 residue 94 ILE Chi-restraints excluded: chain A4 residue 103 THR Chi-restraints excluded: chain A4 residue 122 ARG Chi-restraints excluded: chain A4 residue 128 LEU Chi-restraints excluded: chain A6 residue 9 GLN Chi-restraints excluded: chain A6 residue 23 LEU Chi-restraints excluded: chain A6 residue 48 PHE Chi-restraints excluded: chain A6 residue 93 ILE Chi-restraints excluded: chain A6 residue 103 THR Chi-restraints excluded: chain A6 residue 122 ARG Chi-restraints excluded: chain A6 residue 128 LEU Chi-restraints excluded: chain A8 residue 9 GLN Chi-restraints excluded: chain A8 residue 48 PHE Chi-restraints excluded: chain A8 residue 78 PRO Chi-restraints excluded: chain A8 residue 91 ASN Chi-restraints excluded: chain A8 residue 93 ILE Chi-restraints excluded: chain A8 residue 103 THR Chi-restraints excluded: chain A8 residue 122 ARG Chi-restraints excluded: chain A8 residue 128 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 735 random chunks: chunk 620 optimal weight: 5.9990 chunk 557 optimal weight: 5.9990 chunk 309 optimal weight: 10.0000 chunk 190 optimal weight: 0.0270 chunk 375 optimal weight: 9.9990 chunk 297 optimal weight: 7.9990 chunk 576 optimal weight: 1.9990 chunk 222 optimal weight: 9.9990 chunk 350 optimal weight: 8.9990 chunk 428 optimal weight: 2.9990 chunk 667 optimal weight: 0.6980 overall best weight: 2.3444 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 33 ASN B 39 GLN B B 57 GLN B 101 ASN D 33 ASN D 34 GLN D 39 GLN B D 57 GLN D 101 ASN F 33 ASN ** F 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 39 GLN B F 91 ASN F 101 ASN H 33 ASN H 39 GLN B H 101 ASN J 33 ASN J 34 GLN ** J 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 39 GLN B J 57 GLN J 101 ASN L 33 ASN L 34 GLN L 39 GLN B L 73 ASN L 101 ASN N 33 ASN N 34 GLN ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 39 GLN B N 57 GLN N 101 ASN P 33 ASN ** P 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 39 GLN B P 57 GLN S 33 ASN S 34 GLN S 39 GLN B S 101 ASN U 33 ASN ** U 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 39 GLN B U 57 GLN U 101 ASN W 33 ASN ** W 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 39 GLN B W 73 ASN W 101 ASN Y 33 ASN Y 34 GLN Y 39 GLN B ** Y 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 101 ASN 0 33 ASN 0 34 GLN ** 0 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 39 GLN B 0 57 GLN ** 0 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 101 ASN 2 33 ASN 2 34 GLN ** 2 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 39 GLN B 2 57 GLN 2 101 ASN 4 33 ASN 4 34 GLN 4 39 GLN B 4 101 ASN 6 33 ASN ** 6 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 39 GLN B 6 101 ASN 8 33 ASN 8 39 GLN B 8 57 GLN 8 101 ASN a 33 ASN ** a 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 39 GLN B a 57 GLN a 101 ASN a 126 ASN c 33 ASN ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 39 GLN B c 47 GLN c 101 ASN c 126 ASN e 33 ASN ** e 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 39 GLN B e 57 GLN e 73 ASN e 101 ASN e 126 ASN g 33 ASN ** g 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 39 GLN B g 101 ASN g 126 ASN i 33 ASN i 34 GLN i 39 GLN B i 101 ASN i 126 ASN k 33 ASN k 34 GLN ** k 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 39 GLN B k 57 GLN k 101 ASN k 126 ASN m 33 ASN ** m 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 39 GLN B m 57 GLN m 101 ASN m 126 ASN A 33 ASN A 34 GLN A 39 GLN B A 57 GLN A 101 ASN A 126 ASN o 33 ASN ** o 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 39 GLN B o 101 ASN o 126 ASN q 33 ASN q 34 GLN ** q 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 39 GLN B q 101 ASN q 126 ASN s 33 ASN s 34 GLN ** s 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 39 GLN B s 57 GLN s 73 ASN s 101 ASN s 126 ASN u 33 ASN ** u 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 39 GLN B u 57 GLN u 101 ASN u 126 ASN w 33 ASN w 34 GLN ** w 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 39 GLN B w 57 GLN w 73 ASN w 101 ASN w 126 ASN y 33 ASN y 34 GLN ** y 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 39 GLN B y 101 ASN y 126 ASN AA 33 ASN AA 39 GLN B AA 101 ASN AA 126 ASN AC 33 ASN AC 34 GLN ** AC 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 39 GLN B AC 57 GLN AC 101 ASN AC 126 ASN ** AE 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 33 ASN AE 34 GLN AE 39 GLN B AE 57 GLN AE 101 ASN AE 126 ASN ** AG 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 33 ASN AG 34 GLN ** AG 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 39 GLN B AG 101 ASN AG 126 ASN AI 33 ASN AI 34 GLN ** AI 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 39 GLN B AI 73 ASN AI 91 ASN AI 101 ASN AI 126 ASN AK 33 ASN ** AK 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 39 GLN B AK 101 ASN AK 126 ASN ** AM 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 33 ASN AM 34 GLN ** AM 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 39 GLN B AM 57 GLN AM 73 ASN AM 101 ASN AM 126 ASN ** AO 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 33 ASN ** AO 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 39 GLN B AO 101 ASN AO 126 ASN AQ 33 ASN ** AQ 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AQ 39 GLN B AQ 101 ASN AQ 126 ASN ** AS 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 33 ASN AS 34 GLN ** AS 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 39 GLN B AS 57 GLN AS 101 ASN AS 126 ASN ** AU 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 33 ASN ** AU 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 39 GLN B AU 57 GLN AU 101 ASN AU 126 ASN AW 33 ASN AW 34 GLN ** AW 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 39 GLN B AW 57 GLN AW 101 ASN AW 126 ASN AY 33 ASN AY 34 GLN AY 39 GLN B AY 57 GLN AY 101 ASN AY 126 ASN ** A0 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 33 ASN ** A0 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 39 GLN B A0 57 GLN A0 101 ASN A0 126 ASN ** A2 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 33 ASN A2 34 GLN ** A2 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 39 GLN B A2 57 GLN A2 73 ASN A2 101 ASN A2 126 ASN ** A4 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 33 ASN A4 34 GLN ** A4 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 39 GLN B A4 57 GLN A4 101 ASN A4 126 ASN ** A6 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 33 ASN ** A6 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 39 GLN B A6 101 ASN A6 126 ASN ** A8 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A8 33 ASN ** A8 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A8 39 GLN B A8 57 GLN A8 73 ASN A8 101 ASN A8 126 ASN Total number of N/Q/H flips: 244 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7778 moved from start: 0.4318 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.048 64484 Z= 0.296 Angle : 0.942 9.501 88788 Z= 0.468 Chirality : 0.047 0.210 10535 Planarity : 0.008 0.079 11123 Dihedral : 19.891 163.952 11033 Min Nonbonded Distance : 2.151 Molprobity Statistics. All-atom Clashscore : 22.08 Ramachandran Plot: Outliers : 1.96 % Allowed : 11.95 % Favored : 86.09 % Rotamer: Outliers : 11.27 % Allowed : 14.26 % Favored : 74.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -5.31 (0.07), residues: 7644 helix: -3.26 (0.06), residues: 3969 sheet: None (None), residues: 0 loop : -3.87 (0.08), residues: 3675 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.003 TRP u 17 PHE 0.016 0.002 PHEAQ 67 TYR 0.016 0.002 TYR u 70 ARG 0.006 0.001 ARG L 71 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2265 residues out of total 6566 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 702 poor density : 1563 time to evaluate : 5.271 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 9 GLN cc_start: 0.7578 (OUTLIER) cc_final: 0.6506 (mp10) REVERT: B 23 LEU cc_start: 0.8241 (OUTLIER) cc_final: 0.8007 (mt) REVERT: B 33 ASN cc_start: 0.7688 (OUTLIER) cc_final: 0.7264 (t0) REVERT: B 34 GLN cc_start: 0.7860 (OUTLIER) cc_final: 0.7050 (tp40) REVERT: B 47 GLN cc_start: 0.8023 (pt0) cc_final: 0.7811 (pt0) REVERT: B 48 PHE cc_start: 0.8133 (OUTLIER) cc_final: 0.7025 (t80) REVERT: B 129 ILE cc_start: 0.8522 (tt) cc_final: 0.8300 (pt) REVERT: D 9 GLN cc_start: 0.7718 (OUTLIER) cc_final: 0.6510 (mp10) REVERT: D 33 ASN cc_start: 0.7541 (OUTLIER) cc_final: 0.6763 (t0) REVERT: D 48 PHE cc_start: 0.8032 (OUTLIER) cc_final: 0.7355 (t80) REVERT: D 108 LEU cc_start: 0.7186 (mp) cc_final: 0.6979 (mp) REVERT: D 122 ARG cc_start: 0.8543 (OUTLIER) cc_final: 0.8271 (tpp-160) REVERT: D 129 ILE cc_start: 0.8413 (tt) cc_final: 0.8189 (pt) REVERT: F 9 GLN cc_start: 0.7759 (OUTLIER) cc_final: 0.6736 (mp10) REVERT: F 33 ASN cc_start: 0.7460 (OUTLIER) cc_final: 0.6979 (t0) REVERT: F 34 GLN cc_start: 0.7155 (mm-40) cc_final: 0.6652 (tp40) REVERT: F 48 PHE cc_start: 0.8057 (OUTLIER) cc_final: 0.7498 (t80) REVERT: F 50 GLU cc_start: 0.8454 (tp30) cc_final: 0.8201 (tp30) REVERT: F 122 ARG cc_start: 0.8456 (OUTLIER) cc_final: 0.8046 (mmm160) REVERT: H 9 GLN cc_start: 0.7652 (OUTLIER) cc_final: 0.6588 (mp10) REVERT: H 23 LEU cc_start: 0.8016 (OUTLIER) cc_final: 0.7617 (tt) REVERT: H 33 ASN cc_start: 0.7722 (OUTLIER) cc_final: 0.7304 (t0) REVERT: H 34 GLN cc_start: 0.7455 (OUTLIER) cc_final: 0.6577 (tp40) REVERT: H 48 PHE cc_start: 0.8042 (OUTLIER) cc_final: 0.7008 (t80) REVERT: H 122 ARG cc_start: 0.8462 (OUTLIER) cc_final: 0.7937 (mmm-85) REVERT: J 4 ILE cc_start: 0.7564 (mt) cc_final: 0.7216 (mm) REVERT: J 9 GLN cc_start: 0.7739 (OUTLIER) cc_final: 0.6498 (mp10) REVERT: J 23 LEU cc_start: 0.8047 (OUTLIER) cc_final: 0.7783 (tt) REVERT: J 33 ASN cc_start: 0.7655 (OUTLIER) cc_final: 0.7064 (t0) REVERT: J 48 PHE cc_start: 0.8011 (OUTLIER) cc_final: 0.6870 (t80) REVERT: J 108 LEU cc_start: 0.7320 (mt) cc_final: 0.6868 (mp) REVERT: J 122 ARG cc_start: 0.8529 (OUTLIER) cc_final: 0.8242 (tpp-160) REVERT: J 129 ILE cc_start: 0.8366 (tt) cc_final: 0.8048 (pt) REVERT: L 4 ILE cc_start: 0.7585 (mt) cc_final: 0.7182 (mm) REVERT: L 9 GLN cc_start: 0.7561 (OUTLIER) cc_final: 0.6443 (mp10) REVERT: L 33 ASN cc_start: 0.7584 (OUTLIER) cc_final: 0.7187 (t0) REVERT: L 34 GLN cc_start: 0.7379 (OUTLIER) cc_final: 0.6302 (tp-100) REVERT: L 48 PHE cc_start: 0.8080 (OUTLIER) cc_final: 0.7483 (t80) REVERT: L 103 THR cc_start: 0.5724 (OUTLIER) cc_final: 0.5442 (t) REVERT: L 122 ARG cc_start: 0.8429 (OUTLIER) cc_final: 0.7920 (mmm-85) REVERT: L 129 ILE cc_start: 0.8531 (tt) cc_final: 0.8249 (pt) REVERT: N 9 GLN cc_start: 0.7635 (OUTLIER) cc_final: 0.6414 (mp10) REVERT: N 33 ASN cc_start: 0.7809 (OUTLIER) cc_final: 0.7379 (t0) REVERT: N 34 GLN cc_start: 0.7446 (OUTLIER) cc_final: 0.6703 (tp-100) REVERT: N 48 PHE cc_start: 0.7985 (OUTLIER) cc_final: 0.7388 (t80) REVERT: N 122 ARG cc_start: 0.8470 (OUTLIER) cc_final: 0.8168 (tpp-160) REVERT: N 129 ILE cc_start: 0.8428 (tt) cc_final: 0.8141 (pt) REVERT: N 136 THR cc_start: 0.7620 (t) cc_final: 0.7336 (p) REVERT: P 9 GLN cc_start: 0.7651 (OUTLIER) cc_final: 0.6354 (mp10) REVERT: P 33 ASN cc_start: 0.7576 (OUTLIER) cc_final: 0.6902 (t0) REVERT: P 34 GLN cc_start: 0.7500 (OUTLIER) cc_final: 0.6942 (tp40) REVERT: P 48 PHE cc_start: 0.8110 (OUTLIER) cc_final: 0.6815 (t80) REVERT: P 122 ARG cc_start: 0.8448 (OUTLIER) cc_final: 0.8064 (mmt-90) REVERT: S 9 GLN cc_start: 0.7613 (OUTLIER) cc_final: 0.6501 (mp10) REVERT: S 23 LEU cc_start: 0.8085 (OUTLIER) cc_final: 0.7672 (tt) REVERT: S 33 ASN cc_start: 0.7485 (OUTLIER) cc_final: 0.7202 (t0) REVERT: S 34 GLN cc_start: 0.7582 (OUTLIER) cc_final: 0.6795 (tp-100) REVERT: S 48 PHE cc_start: 0.8126 (OUTLIER) cc_final: 0.7213 (t80) REVERT: S 122 ARG cc_start: 0.8498 (OUTLIER) cc_final: 0.7968 (mmm160) REVERT: S 136 THR cc_start: 0.7712 (t) cc_final: 0.7488 (p) REVERT: U 9 GLN cc_start: 0.7604 (OUTLIER) cc_final: 0.6336 (mp10) REVERT: U 33 ASN cc_start: 0.7537 (OUTLIER) cc_final: 0.7111 (t0) REVERT: U 34 GLN cc_start: 0.7535 (OUTLIER) cc_final: 0.6556 (tp40) REVERT: U 48 PHE cc_start: 0.8103 (OUTLIER) cc_final: 0.7502 (t80) REVERT: U 108 LEU cc_start: 0.7079 (mp) cc_final: 0.6863 (mp) REVERT: U 122 ARG cc_start: 0.8460 (OUTLIER) cc_final: 0.8074 (tpp-160) REVERT: U 136 THR cc_start: 0.7742 (t) cc_final: 0.7514 (p) REVERT: U 151 VAL cc_start: 0.7660 (OUTLIER) cc_final: 0.7451 (t) REVERT: W 4 ILE cc_start: 0.7448 (mt) cc_final: 0.7036 (mm) REVERT: W 9 GLN cc_start: 0.7667 (OUTLIER) cc_final: 0.6517 (mp10) REVERT: W 23 LEU cc_start: 0.8098 (OUTLIER) cc_final: 0.7672 (tt) REVERT: W 33 ASN cc_start: 0.7744 (OUTLIER) cc_final: 0.7398 (t0) REVERT: W 34 GLN cc_start: 0.7202 (mm-40) cc_final: 0.6774 (tp40) REVERT: W 48 PHE cc_start: 0.8092 (OUTLIER) cc_final: 0.7578 (t80) REVERT: W 122 ARG cc_start: 0.8418 (OUTLIER) cc_final: 0.8217 (tpp80) REVERT: Y 9 GLN cc_start: 0.7624 (OUTLIER) cc_final: 0.6512 (mp10) REVERT: Y 23 LEU cc_start: 0.8006 (OUTLIER) cc_final: 0.7613 (tt) REVERT: Y 33 ASN cc_start: 0.7632 (OUTLIER) cc_final: 0.7143 (t0) REVERT: Y 48 PHE cc_start: 0.8046 (OUTLIER) cc_final: 0.7454 (t80) REVERT: Y 122 ARG cc_start: 0.8506 (OUTLIER) cc_final: 0.8056 (tpp-160) REVERT: Y 129 ILE cc_start: 0.8527 (tt) cc_final: 0.8147 (pt) REVERT: 0 4 ILE cc_start: 0.7481 (mt) cc_final: 0.7114 (mm) REVERT: 0 6 THR cc_start: 0.6743 (m) cc_final: 0.5442 (m) REVERT: 0 9 GLN cc_start: 0.7546 (OUTLIER) cc_final: 0.6191 (mp10) REVERT: 0 33 ASN cc_start: 0.7627 (OUTLIER) cc_final: 0.7116 (t0) REVERT: 0 48 PHE cc_start: 0.8086 (OUTLIER) cc_final: 0.7360 (t80) REVERT: 0 122 ARG cc_start: 0.8465 (OUTLIER) cc_final: 0.8119 (tpp-160) REVERT: 0 151 VAL cc_start: 0.7638 (m) cc_final: 0.7373 (t) REVERT: 2 9 GLN cc_start: 0.7606 (OUTLIER) cc_final: 0.6700 (mp10) REVERT: 2 23 LEU cc_start: 0.8134 (OUTLIER) cc_final: 0.7804 (tt) REVERT: 2 34 GLN cc_start: 0.7511 (OUTLIER) cc_final: 0.6517 (tp-100) REVERT: 2 48 PHE cc_start: 0.8040 (OUTLIER) cc_final: 0.6744 (t80) REVERT: 2 122 ARG cc_start: 0.8416 (OUTLIER) cc_final: 0.7928 (mmm-85) REVERT: 4 9 GLN cc_start: 0.7498 (OUTLIER) cc_final: 0.6339 (mp10) REVERT: 4 33 ASN cc_start: 0.7706 (OUTLIER) cc_final: 0.7066 (t0) REVERT: 4 34 GLN cc_start: 0.7647 (OUTLIER) cc_final: 0.6781 (tp-100) REVERT: 4 48 PHE cc_start: 0.8039 (OUTLIER) cc_final: 0.7579 (t80) REVERT: 4 108 LEU cc_start: 0.7143 (mp) cc_final: 0.6934 (mp) REVERT: 4 122 ARG cc_start: 0.8493 (OUTLIER) cc_final: 0.8061 (tpp-160) REVERT: 4 129 ILE cc_start: 0.8461 (tt) cc_final: 0.8226 (pt) REVERT: 4 136 THR cc_start: 0.7617 (t) cc_final: 0.7324 (p) REVERT: 6 9 GLN cc_start: 0.7596 (OUTLIER) cc_final: 0.6554 (mp10) REVERT: 6 23 LEU cc_start: 0.8025 (OUTLIER) cc_final: 0.7736 (tt) REVERT: 6 33 ASN cc_start: 0.7708 (OUTLIER) cc_final: 0.7262 (t0) REVERT: 6 34 GLN cc_start: 0.7171 (mm-40) cc_final: 0.6696 (tp40) REVERT: 6 48 PHE cc_start: 0.8065 (OUTLIER) cc_final: 0.7551 (t80) REVERT: 6 122 ARG cc_start: 0.8477 (OUTLIER) cc_final: 0.8188 (tpp-160) REVERT: 6 129 ILE cc_start: 0.8389 (tt) cc_final: 0.8102 (pt) REVERT: 6 153 THR cc_start: 0.7147 (m) cc_final: 0.6942 (t) REVERT: 8 4 ILE cc_start: 0.7492 (mt) cc_final: 0.7065 (mm) REVERT: 8 9 GLN cc_start: 0.7709 (OUTLIER) cc_final: 0.6423 (mp10) REVERT: 8 33 ASN cc_start: 0.7432 (OUTLIER) cc_final: 0.7086 (t0) REVERT: 8 34 GLN cc_start: 0.7463 (OUTLIER) cc_final: 0.6825 (tp40) REVERT: 8 47 GLN cc_start: 0.7857 (pt0) cc_final: 0.7602 (pt0) REVERT: 8 48 PHE cc_start: 0.8027 (OUTLIER) cc_final: 0.7229 (t80) REVERT: 8 122 ARG cc_start: 0.8514 (OUTLIER) cc_final: 0.7960 (mmm-85) REVERT: 8 129 ILE cc_start: 0.8376 (tt) cc_final: 0.8058 (pt) REVERT: a 4 ILE cc_start: 0.7630 (mt) cc_final: 0.7194 (mm) REVERT: a 9 GLN cc_start: 0.7652 (OUTLIER) cc_final: 0.6449 (mp10) REVERT: a 33 ASN cc_start: 0.7561 (OUTLIER) cc_final: 0.7107 (t0) REVERT: a 34 GLN cc_start: 0.7551 (OUTLIER) cc_final: 0.6860 (tp40) REVERT: a 48 PHE cc_start: 0.8033 (OUTLIER) cc_final: 0.7501 (t80) REVERT: a 103 THR cc_start: 0.5981 (OUTLIER) cc_final: 0.5760 (t) REVERT: a 122 ARG cc_start: 0.8511 (OUTLIER) cc_final: 0.8199 (tpp-160) REVERT: a 129 ILE cc_start: 0.8437 (tt) cc_final: 0.8113 (pt) REVERT: c 4 ILE cc_start: 0.7485 (mt) cc_final: 0.7116 (mm) REVERT: c 9 GLN cc_start: 0.7573 (OUTLIER) cc_final: 0.6357 (mp10) REVERT: c 23 LEU cc_start: 0.8036 (OUTLIER) cc_final: 0.7660 (tt) REVERT: c 33 ASN cc_start: 0.7530 (OUTLIER) cc_final: 0.7168 (t0) REVERT: c 34 GLN cc_start: 0.7429 (OUTLIER) cc_final: 0.6362 (tp40) REVERT: c 48 PHE cc_start: 0.8099 (OUTLIER) cc_final: 0.7559 (t80) REVERT: e 9 GLN cc_start: 0.7559 (OUTLIER) cc_final: 0.6452 (mp10) REVERT: e 23 LEU cc_start: 0.7993 (OUTLIER) cc_final: 0.7616 (tt) REVERT: e 33 ASN cc_start: 0.7483 (OUTLIER) cc_final: 0.6885 (t0) REVERT: e 34 GLN cc_start: 0.7350 (OUTLIER) cc_final: 0.6380 (tp40) REVERT: e 48 PHE cc_start: 0.7954 (OUTLIER) cc_final: 0.7259 (t80) REVERT: e 122 ARG cc_start: 0.8572 (OUTLIER) cc_final: 0.8310 (tpp-160) REVERT: g 9 GLN cc_start: 0.7494 (OUTLIER) cc_final: 0.6470 (mp10) REVERT: g 33 ASN cc_start: 0.7407 (OUTLIER) cc_final: 0.7022 (t0) REVERT: g 34 GLN cc_start: 0.7357 (OUTLIER) cc_final: 0.6674 (tp40) REVERT: g 48 PHE cc_start: 0.8049 (OUTLIER) cc_final: 0.7392 (t80) REVERT: i 9 GLN cc_start: 0.7639 (OUTLIER) cc_final: 0.6519 (mp10) REVERT: i 33 ASN cc_start: 0.7575 (OUTLIER) cc_final: 0.7341 (t0) REVERT: i 48 PHE cc_start: 0.8010 (OUTLIER) cc_final: 0.6881 (t80) REVERT: i 122 ARG cc_start: 0.8473 (OUTLIER) cc_final: 0.8218 (tpp-160) REVERT: i 129 ILE cc_start: 0.8409 (tt) cc_final: 0.8145 (pt) REVERT: k 9 GLN cc_start: 0.7617 (OUTLIER) cc_final: 0.6347 (mp10) REVERT: k 33 ASN cc_start: 0.7600 (OUTLIER) cc_final: 0.7129 (t0) REVERT: k 48 PHE cc_start: 0.7953 (OUTLIER) cc_final: 0.7256 (t80) REVERT: k 122 ARG cc_start: 0.8595 (OUTLIER) cc_final: 0.8166 (tpp-160) REVERT: k 129 ILE cc_start: 0.8383 (tt) cc_final: 0.8146 (pt) REVERT: k 136 THR cc_start: 0.7256 (t) cc_final: 0.7054 (p) REVERT: m 4 ILE cc_start: 0.7599 (mt) cc_final: 0.7225 (mm) REVERT: m 9 GLN cc_start: 0.7731 (OUTLIER) cc_final: 0.6408 (mp10) REVERT: m 29 ASN cc_start: 0.7511 (OUTLIER) cc_final: 0.7268 (t0) REVERT: m 33 ASN cc_start: 0.7542 (OUTLIER) cc_final: 0.7141 (t0) REVERT: m 48 PHE cc_start: 0.8027 (OUTLIER) cc_final: 0.7439 (t80) REVERT: m 122 ARG cc_start: 0.8545 (OUTLIER) cc_final: 0.8195 (tpp-160) REVERT: A 4 ILE cc_start: 0.7511 (mt) cc_final: 0.7146 (mm) REVERT: A 9 GLN cc_start: 0.7595 (OUTLIER) cc_final: 0.6233 (mp10) REVERT: A 23 LEU cc_start: 0.8027 (OUTLIER) cc_final: 0.7637 (tt) REVERT: A 33 ASN cc_start: 0.7412 (OUTLIER) cc_final: 0.6793 (t0) REVERT: A 48 PHE cc_start: 0.8104 (OUTLIER) cc_final: 0.7309 (t80) REVERT: A 122 ARG cc_start: 0.8423 (OUTLIER) cc_final: 0.8033 (tpp-160) REVERT: o 4 ILE cc_start: 0.7458 (mt) cc_final: 0.7046 (mm) REVERT: o 6 THR cc_start: 0.6757 (m) cc_final: 0.5875 (m) REVERT: o 9 GLN cc_start: 0.7577 (OUTLIER) cc_final: 0.6479 (mp10) REVERT: o 33 ASN cc_start: 0.7515 (OUTLIER) cc_final: 0.7133 (t0) REVERT: o 34 GLN cc_start: 0.7567 (OUTLIER) cc_final: 0.6399 (tp40) REVERT: o 48 PHE cc_start: 0.8003 (OUTLIER) cc_final: 0.7169 (t80) REVERT: o 129 ILE cc_start: 0.8332 (tt) cc_final: 0.8110 (pt) REVERT: q 4 ILE cc_start: 0.7478 (mt) cc_final: 0.7115 (mm) REVERT: q 6 THR cc_start: 0.6855 (m) cc_final: 0.5758 (m) REVERT: q 9 GLN cc_start: 0.7637 (OUTLIER) cc_final: 0.6573 (mp10) REVERT: q 33 ASN cc_start: 0.7567 (OUTLIER) cc_final: 0.7076 (t0) REVERT: q 48 PHE cc_start: 0.8124 (OUTLIER) cc_final: 0.7415 (t80) REVERT: s 9 GLN cc_start: 0.7636 (OUTLIER) cc_final: 0.6486 (mp10) REVERT: s 33 ASN cc_start: 0.7600 (OUTLIER) cc_final: 0.7063 (t0) REVERT: s 34 GLN cc_start: 0.7515 (OUTLIER) cc_final: 0.6672 (tp-100) REVERT: s 48 PHE cc_start: 0.8002 (OUTLIER) cc_final: 0.7380 (t80) REVERT: s 122 ARG cc_start: 0.8566 (OUTLIER) cc_final: 0.8181 (tpp-160) REVERT: u 9 GLN cc_start: 0.7564 (OUTLIER) cc_final: 0.6549 (mp10) REVERT: u 29 ASN cc_start: 0.7478 (OUTLIER) cc_final: 0.7216 (t0) REVERT: u 33 ASN cc_start: 0.7453 (OUTLIER) cc_final: 0.6445 (t0) REVERT: u 34 GLN cc_start: 0.7361 (mm-40) cc_final: 0.7102 (tp40) REVERT: u 48 PHE cc_start: 0.8122 (OUTLIER) cc_final: 0.7419 (t80) REVERT: u 108 LEU cc_start: 0.7151 (mp) cc_final: 0.6575 (mp) REVERT: u 122 ARG cc_start: 0.8578 (OUTLIER) cc_final: 0.8282 (tpp-160) REVERT: u 129 ILE cc_start: 0.8374 (tt) cc_final: 0.8063 (pt) REVERT: w 4 ILE cc_start: 0.7562 (mt) cc_final: 0.7114 (mm) REVERT: w 9 GLN cc_start: 0.7778 (OUTLIER) cc_final: 0.6605 (mp10) REVERT: w 23 LEU cc_start: 0.8065 (OUTLIER) cc_final: 0.7675 (tt) REVERT: w 33 ASN cc_start: 0.7595 (OUTLIER) cc_final: 0.7137 (t0) REVERT: w 34 GLN cc_start: 0.7596 (OUTLIER) cc_final: 0.6675 (tp-100) REVERT: w 48 PHE cc_start: 0.8126 (OUTLIER) cc_final: 0.7526 (t80) REVERT: w 108 LEU cc_start: 0.7523 (mt) cc_final: 0.7162 (mp) REVERT: w 122 ARG cc_start: 0.8521 (OUTLIER) cc_final: 0.8284 (tpp-160) REVERT: w 129 ILE cc_start: 0.8476 (tt) cc_final: 0.8122 (pt) REVERT: y 6 THR cc_start: 0.6900 (m) cc_final: 0.5583 (m) REVERT: y 9 GLN cc_start: 0.7493 (OUTLIER) cc_final: 0.6332 (mp10) REVERT: y 23 LEU cc_start: 0.8004 (OUTLIER) cc_final: 0.7647 (tp) REVERT: y 33 ASN cc_start: 0.7668 (OUTLIER) cc_final: 0.7269 (t0) REVERT: y 34 GLN cc_start: 0.7453 (OUTLIER) cc_final: 0.6567 (tp-100) REVERT: y 48 PHE cc_start: 0.8084 (OUTLIER) cc_final: 0.7036 (t80) REVERT: y 70 TYR cc_start: 0.8124 (t80) cc_final: 0.7923 (t80) REVERT: y 122 ARG cc_start: 0.8566 (OUTLIER) cc_final: 0.8186 (tpp-160) REVERT: y 129 ILE cc_start: 0.8362 (tt) cc_final: 0.8125 (pt) REVERT: AA 4 ILE cc_start: 0.7696 (mt) cc_final: 0.7263 (mm) REVERT: AA 9 GLN cc_start: 0.7634 (OUTLIER) cc_final: 0.6537 (mp10) REVERT: AA 23 LEU cc_start: 0.8011 (OUTLIER) cc_final: 0.7630 (tt) REVERT: AA 33 ASN cc_start: 0.7466 (OUTLIER) cc_final: 0.7233 (t0) REVERT: AA 34 GLN cc_start: 0.7316 (OUTLIER) cc_final: 0.6312 (tp40) REVERT: AA 48 PHE cc_start: 0.8177 (OUTLIER) cc_final: 0.7570 (t80) REVERT: AA 122 ARG cc_start: 0.8421 (OUTLIER) cc_final: 0.8177 (tpp-160) REVERT: AC 4 ILE cc_start: 0.7443 (mt) cc_final: 0.7052 (mm) REVERT: AC 9 GLN cc_start: 0.7634 (OUTLIER) cc_final: 0.6348 (mp10) REVERT: AC 33 ASN cc_start: 0.7556 (OUTLIER) cc_final: 0.7021 (t0) REVERT: AC 48 PHE cc_start: 0.8209 (OUTLIER) cc_final: 0.7335 (t80) REVERT: AC 108 LEU cc_start: 0.7187 (mp) cc_final: 0.6622 (mp) REVERT: AC 122 ARG cc_start: 0.8509 (OUTLIER) cc_final: 0.8235 (tpp-160) REVERT: AC 129 ILE cc_start: 0.8434 (tt) cc_final: 0.8167 (pt) REVERT: AC 151 VAL cc_start: 0.7896 (OUTLIER) cc_final: 0.7612 (t) REVERT: AE 9 GLN cc_start: 0.7561 (OUTLIER) cc_final: 0.6310 (mp10) REVERT: AE 33 ASN cc_start: 0.7419 (OUTLIER) cc_final: 0.6938 (t0) REVERT: AE 46 ARG cc_start: 0.7421 (ttm170) cc_final: 0.6331 (ptt90) REVERT: AE 48 PHE cc_start: 0.7983 (OUTLIER) cc_final: 0.6985 (t80) REVERT: AE 122 ARG cc_start: 0.8470 (OUTLIER) cc_final: 0.8200 (tpp-160) REVERT: AE 129 ILE cc_start: 0.8370 (tt) cc_final: 0.8152 (pt) REVERT: AG 4 ILE cc_start: 0.7607 (mt) cc_final: 0.7202 (mm) REVERT: AG 9 GLN cc_start: 0.7641 (OUTLIER) cc_final: 0.6465 (mp10) REVERT: AG 33 ASN cc_start: 0.7522 (OUTLIER) cc_final: 0.7201 (t0) REVERT: AG 34 GLN cc_start: 0.7599 (OUTLIER) cc_final: 0.6800 (tp-100) REVERT: AG 46 ARG cc_start: 0.7371 (ttm170) cc_final: 0.6654 (ttt-90) REVERT: AG 48 PHE cc_start: 0.8027 (OUTLIER) cc_final: 0.7124 (t80) REVERT: AG 122 ARG cc_start: 0.8461 (OUTLIER) cc_final: 0.8251 (tpp-160) REVERT: AG 153 THR cc_start: 0.7175 (m) cc_final: 0.6957 (t) REVERT: AI 6 THR cc_start: 0.6942 (m) cc_final: 0.5889 (m) REVERT: AI 9 GLN cc_start: 0.7738 (OUTLIER) cc_final: 0.6671 (mp10) REVERT: AI 33 ASN cc_start: 0.7531 (OUTLIER) cc_final: 0.7289 (t0) REVERT: AI 46 ARG cc_start: 0.7473 (ttm170) cc_final: 0.6534 (ttt-90) REVERT: AI 48 PHE cc_start: 0.8073 (OUTLIER) cc_final: 0.7373 (t80) REVERT: AI 122 ARG cc_start: 0.8515 (OUTLIER) cc_final: 0.8214 (tpp-160) REVERT: AI 129 ILE cc_start: 0.8450 (tt) cc_final: 0.8162 (pt) REVERT: AK 9 GLN cc_start: 0.7782 (OUTLIER) cc_final: 0.6727 (mp10) REVERT: AK 23 LEU cc_start: 0.8057 (OUTLIER) cc_final: 0.7580 (tt) REVERT: AK 33 ASN cc_start: 0.7475 (OUTLIER) cc_final: 0.7136 (t0) REVERT: AK 34 GLN cc_start: 0.7625 (OUTLIER) cc_final: 0.6802 (tp40) REVERT: AK 46 ARG cc_start: 0.7461 (ttm170) cc_final: 0.6642 (ttt-90) REVERT: AK 48 PHE cc_start: 0.8141 (OUTLIER) cc_final: 0.7234 (t80) REVERT: AK 108 LEU cc_start: 0.7200 (mp) cc_final: 0.6682 (mp) REVERT: AK 122 ARG cc_start: 0.8533 (OUTLIER) cc_final: 0.8230 (tpp-160) REVERT: AK 129 ILE cc_start: 0.8430 (tt) cc_final: 0.8098 (pt) REVERT: AM 9 GLN cc_start: 0.7674 (OUTLIER) cc_final: 0.6626 (mp10) REVERT: AM 23 LEU cc_start: 0.8080 (OUTLIER) cc_final: 0.7696 (tt) REVERT: AM 33 ASN cc_start: 0.7494 (OUTLIER) cc_final: 0.7205 (t0) REVERT: AM 34 GLN cc_start: 0.7651 (OUTLIER) cc_final: 0.6642 (tp-100) REVERT: AM 46 ARG cc_start: 0.7462 (ttm170) cc_final: 0.6740 (ttt-90) REVERT: AM 48 PHE cc_start: 0.8058 (OUTLIER) cc_final: 0.7173 (t80) REVERT: AM 122 ARG cc_start: 0.8522 (OUTLIER) cc_final: 0.7915 (mmm-85) REVERT: AO 4 ILE cc_start: 0.7453 (mt) cc_final: 0.7102 (mm) REVERT: AO 9 GLN cc_start: 0.7740 (OUTLIER) cc_final: 0.6539 (mp10) REVERT: AO 33 ASN cc_start: 0.7575 (OUTLIER) cc_final: 0.7153 (t0) REVERT: AO 46 ARG cc_start: 0.7471 (ttm170) cc_final: 0.6687 (ttp-170) REVERT: AO 48 PHE cc_start: 0.8003 (OUTLIER) cc_final: 0.7512 (t80) REVERT: AO 108 LEU cc_start: 0.7009 (mp) cc_final: 0.6594 (mp) REVERT: AO 122 ARG cc_start: 0.8532 (OUTLIER) cc_final: 0.8297 (tpp-160) REVERT: AO 129 ILE cc_start: 0.8478 (tt) cc_final: 0.8128 (pt) REVERT: AQ 9 GLN cc_start: 0.7726 (OUTLIER) cc_final: 0.6464 (mp10) REVERT: AQ 33 ASN cc_start: 0.7581 (OUTLIER) cc_final: 0.7171 (t0) REVERT: AQ 34 GLN cc_start: 0.7701 (OUTLIER) cc_final: 0.6594 (tp40) REVERT: AQ 46 ARG cc_start: 0.7514 (ttm170) cc_final: 0.6557 (ttt-90) REVERT: AQ 48 PHE cc_start: 0.8165 (OUTLIER) cc_final: 0.7385 (t80) REVERT: AQ 122 ARG cc_start: 0.8544 (OUTLIER) cc_final: 0.8313 (tpp-160) REVERT: AS 9 GLN cc_start: 0.7683 (OUTLIER) cc_final: 0.6403 (mp10) REVERT: AS 33 ASN cc_start: 0.7568 (OUTLIER) cc_final: 0.7336 (t0) REVERT: AS 34 GLN cc_start: 0.7726 (OUTLIER) cc_final: 0.6975 (tp-100) REVERT: AS 46 ARG cc_start: 0.7429 (ttm170) cc_final: 0.6451 (ttt-90) REVERT: AS 48 PHE cc_start: 0.8122 (OUTLIER) cc_final: 0.7141 (t80) REVERT: AS 108 LEU cc_start: 0.7258 (mp) cc_final: 0.6681 (mp) REVERT: AS 122 ARG cc_start: 0.8559 (OUTLIER) cc_final: 0.8151 (tpp-160) REVERT: AU 4 ILE cc_start: 0.7452 (mt) cc_final: 0.7067 (mm) REVERT: AU 6 THR cc_start: 0.6843 (m) cc_final: 0.5905 (m) REVERT: AU 9 GLN cc_start: 0.7618 (OUTLIER) cc_final: 0.6510 (mp10) REVERT: AU 33 ASN cc_start: 0.7582 (OUTLIER) cc_final: 0.6811 (t0) REVERT: AU 34 GLN cc_start: 0.7731 (OUTLIER) cc_final: 0.6989 (tp40) REVERT: AU 45 GLN cc_start: 0.7734 (tm-30) cc_final: 0.7442 (tt0) REVERT: AU 46 ARG cc_start: 0.7455 (ttm170) cc_final: 0.6642 (ttt-90) REVERT: AU 48 PHE cc_start: 0.8007 (OUTLIER) cc_final: 0.7475 (t80) REVERT: AU 122 ARG cc_start: 0.8581 (OUTLIER) cc_final: 0.8322 (tpp-160) REVERT: AW 4 ILE cc_start: 0.7509 (mt) cc_final: 0.7180 (mm) REVERT: AW 9 GLN cc_start: 0.7603 (OUTLIER) cc_final: 0.6312 (mp10) REVERT: AW 34 GLN cc_start: 0.7653 (OUTLIER) cc_final: 0.6997 (tp-100) REVERT: AW 43 VAL cc_start: 0.8000 (m) cc_final: 0.7706 (p) REVERT: AW 46 ARG cc_start: 0.7364 (ttm170) cc_final: 0.6501 (ttt-90) REVERT: AW 47 GLN cc_start: 0.8204 (pt0) cc_final: 0.7948 (pt0) REVERT: AW 48 PHE cc_start: 0.8126 (OUTLIER) cc_final: 0.7864 (t80) REVERT: AW 122 ARG cc_start: 0.8402 (OUTLIER) cc_final: 0.8046 (tpp-160) REVERT: AY 9 GLN cc_start: 0.7717 (OUTLIER) cc_final: 0.6535 (mp10) REVERT: AY 33 ASN cc_start: 0.7651 (OUTLIER) cc_final: 0.7004 (t0) REVERT: AY 34 GLN cc_start: 0.7659 (OUTLIER) cc_final: 0.6743 (tp-100) REVERT: AY 46 ARG cc_start: 0.7473 (ttm170) cc_final: 0.6611 (ttt-90) REVERT: AY 48 PHE cc_start: 0.7975 (OUTLIER) cc_final: 0.7384 (t80) REVERT: AY 108 LEU cc_start: 0.7376 (mt) cc_final: 0.7048 (mp) REVERT: AY 122 ARG cc_start: 0.8456 (OUTLIER) cc_final: 0.8217 (tpp-160) REVERT: AY 129 ILE cc_start: 0.8393 (tt) cc_final: 0.8087 (pt) REVERT: A0 9 GLN cc_start: 0.7683 (OUTLIER) cc_final: 0.6562 (mp10) REVERT: A0 33 ASN cc_start: 0.7391 (OUTLIER) cc_final: 0.7069 (t0) REVERT: A0 34 GLN cc_start: 0.7599 (OUTLIER) cc_final: 0.6802 (tp40) REVERT: A0 46 ARG cc_start: 0.7489 (ttm170) cc_final: 0.6601 (ttt-90) REVERT: A0 48 PHE cc_start: 0.8106 (OUTLIER) cc_final: 0.7195 (t80) REVERT: A0 108 LEU cc_start: 0.7216 (mp) cc_final: 0.6769 (mp) REVERT: A0 129 ILE cc_start: 0.8412 (tt) cc_final: 0.8103 (pt) REVERT: A2 4 ILE cc_start: 0.7422 (mt) cc_final: 0.7084 (mm) REVERT: A2 9 GLN cc_start: 0.7640 (OUTLIER) cc_final: 0.6560 (mp10) REVERT: A2 23 LEU cc_start: 0.8062 (OUTLIER) cc_final: 0.7643 (tt) REVERT: A2 33 ASN cc_start: 0.7616 (OUTLIER) cc_final: 0.7347 (t0) REVERT: A2 34 GLN cc_start: 0.7674 (OUTLIER) cc_final: 0.6891 (tp-100) REVERT: A2 46 ARG cc_start: 0.7304 (ttm170) cc_final: 0.6557 (ttp-170) REVERT: A2 48 PHE cc_start: 0.8178 (OUTLIER) cc_final: 0.7853 (t80) REVERT: A2 122 ARG cc_start: 0.8554 (OUTLIER) cc_final: 0.8292 (tpp-160) REVERT: A2 129 ILE cc_start: 0.8382 (tt) cc_final: 0.8134 (pt) REVERT: A4 9 GLN cc_start: 0.7721 (OUTLIER) cc_final: 0.6671 (mp10) REVERT: A4 33 ASN cc_start: 0.7584 (OUTLIER) cc_final: 0.6977 (t0) REVERT: A4 46 ARG cc_start: 0.7389 (ttm170) cc_final: 0.6654 (ttt-90) REVERT: A4 48 PHE cc_start: 0.8023 (OUTLIER) cc_final: 0.7653 (t80) REVERT: A4 50 GLU cc_start: 0.8568 (tp30) cc_final: 0.8354 (tp30) REVERT: A4 108 LEU cc_start: 0.7497 (mt) cc_final: 0.7256 (mp) REVERT: A4 122 ARG cc_start: 0.8543 (OUTLIER) cc_final: 0.8323 (tpp-160) REVERT: A4 129 ILE cc_start: 0.8441 (tt) cc_final: 0.8132 (pt) REVERT: A6 9 GLN cc_start: 0.7635 (OUTLIER) cc_final: 0.6480 (mp10) REVERT: A6 23 LEU cc_start: 0.8019 (OUTLIER) cc_final: 0.7756 (tp) REVERT: A6 34 GLN cc_start: 0.7406 (OUTLIER) cc_final: 0.6249 (tp40) REVERT: A6 46 ARG cc_start: 0.7544 (ttm170) cc_final: 0.6634 (ttt-90) REVERT: A6 48 PHE cc_start: 0.8144 (OUTLIER) cc_final: 0.7270 (t80) REVERT: A6 129 ILE cc_start: 0.8430 (tt) cc_final: 0.8085 (pt) REVERT: A8 9 GLN cc_start: 0.7588 (OUTLIER) cc_final: 0.6389 (mp10) REVERT: A8 33 ASN cc_start: 0.7879 (OUTLIER) cc_final: 0.7265 (t0) REVERT: A8 34 GLN cc_start: 0.7264 (mm-40) cc_final: 0.6869 (tp40) REVERT: A8 46 ARG cc_start: 0.7466 (ttm170) cc_final: 0.6531 (ttt-90) REVERT: A8 48 PHE cc_start: 0.8012 (OUTLIER) cc_final: 0.7551 (t80) REVERT: A8 122 ARG cc_start: 0.8460 (OUTLIER) cc_final: 0.7886 (mmm-85) REVERT: A8 129 ILE cc_start: 0.8415 (tt) cc_final: 0.8116 (pt) REVERT: A8 151 VAL cc_start: 0.7739 (m) cc_final: 0.7528 (t) outliers start: 702 outliers final: 207 residues processed: 2109 average time/residue: 0.5898 time to fit residues: 2108.2198 Evaluate side-chains 1527 residues out of total 6566 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 447 poor density : 1080 time to evaluate : 5.091 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 4 ILE Chi-restraints excluded: chain B residue 9 GLN Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 29 ASN Chi-restraints excluded: chain B residue 33 ASN Chi-restraints excluded: chain B residue 34 GLN Chi-restraints excluded: chain B residue 48 PHE Chi-restraints excluded: chain B residue 60 VAL Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 9 GLN Chi-restraints excluded: chain D residue 29 ASN Chi-restraints excluded: chain D residue 33 ASN Chi-restraints excluded: chain D residue 48 PHE Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 122 ARG Chi-restraints excluded: chain D residue 151 VAL Chi-restraints excluded: chain F residue 4 ILE Chi-restraints excluded: chain F residue 9 GLN Chi-restraints excluded: chain F residue 23 LEU Chi-restraints excluded: chain F residue 29 ASN Chi-restraints excluded: chain F residue 33 ASN Chi-restraints excluded: chain F residue 48 PHE Chi-restraints excluded: chain F residue 60 VAL Chi-restraints excluded: chain F residue 66 ASP Chi-restraints excluded: chain F residue 75 VAL Chi-restraints excluded: chain F residue 122 ARG Chi-restraints excluded: chain F residue 140 ASN Chi-restraints excluded: chain H residue 4 ILE Chi-restraints excluded: chain H residue 9 GLN Chi-restraints excluded: chain H residue 23 LEU Chi-restraints excluded: chain H residue 24 ILE Chi-restraints excluded: chain H residue 29 ASN Chi-restraints excluded: chain H residue 33 ASN Chi-restraints excluded: chain H residue 34 GLN Chi-restraints excluded: chain H residue 48 PHE Chi-restraints excluded: chain H residue 60 VAL Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 122 ARG Chi-restraints excluded: chain J residue 9 GLN Chi-restraints excluded: chain J residue 23 LEU Chi-restraints excluded: chain J residue 29 ASN Chi-restraints excluded: chain J residue 33 ASN Chi-restraints excluded: chain J residue 48 PHE Chi-restraints excluded: chain J residue 60 VAL Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain J residue 122 ARG Chi-restraints excluded: chain J residue 140 ASN Chi-restraints excluded: chain L residue 9 GLN Chi-restraints excluded: chain L residue 29 ASN Chi-restraints excluded: chain L residue 33 ASN Chi-restraints excluded: chain L residue 34 GLN Chi-restraints excluded: chain L residue 48 PHE Chi-restraints excluded: chain L residue 60 VAL Chi-restraints excluded: chain L residue 75 VAL Chi-restraints excluded: chain L residue 103 THR Chi-restraints excluded: chain L residue 122 ARG Chi-restraints excluded: chain N residue 9 GLN Chi-restraints excluded: chain N residue 29 ASN Chi-restraints excluded: chain N residue 33 ASN Chi-restraints excluded: chain N residue 34 GLN Chi-restraints excluded: chain N residue 48 PHE Chi-restraints excluded: chain N residue 60 VAL Chi-restraints excluded: chain N residue 75 VAL Chi-restraints excluded: chain N residue 122 ARG Chi-restraints excluded: chain P residue 4 ILE Chi-restraints excluded: chain P residue 9 GLN Chi-restraints excluded: chain P residue 13 LEU Chi-restraints excluded: chain P residue 23 LEU Chi-restraints excluded: chain P residue 29 ASN Chi-restraints excluded: chain P residue 33 ASN Chi-restraints excluded: chain P residue 34 GLN Chi-restraints excluded: chain P residue 48 PHE Chi-restraints excluded: chain P residue 60 VAL Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 122 ARG Chi-restraints excluded: chain S residue 4 ILE Chi-restraints excluded: chain S residue 9 GLN Chi-restraints excluded: chain S residue 23 LEU Chi-restraints excluded: chain S residue 33 ASN Chi-restraints excluded: chain S residue 34 GLN Chi-restraints excluded: chain S residue 48 PHE Chi-restraints excluded: chain S residue 60 VAL Chi-restraints excluded: chain S residue 75 VAL Chi-restraints excluded: chain S residue 103 THR Chi-restraints excluded: chain S residue 122 ARG Chi-restraints excluded: chain U residue 9 GLN Chi-restraints excluded: chain U residue 24 ILE Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 33 ASN Chi-restraints excluded: chain U residue 34 GLN Chi-restraints excluded: chain U residue 48 PHE Chi-restraints excluded: chain U residue 60 VAL Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 122 ARG Chi-restraints excluded: chain U residue 151 VAL Chi-restraints excluded: chain U residue 152 TRP Chi-restraints excluded: chain W residue 9 GLN Chi-restraints excluded: chain W residue 23 LEU Chi-restraints excluded: chain W residue 33 ASN Chi-restraints excluded: chain W residue 48 PHE Chi-restraints excluded: chain W residue 60 VAL Chi-restraints excluded: chain W residue 75 VAL Chi-restraints excluded: chain W residue 122 ARG Chi-restraints excluded: chain Y residue 4 ILE Chi-restraints excluded: chain Y residue 9 GLN Chi-restraints excluded: chain Y residue 23 LEU Chi-restraints excluded: chain Y residue 29 ASN Chi-restraints excluded: chain Y residue 33 ASN Chi-restraints excluded: chain Y residue 48 PHE Chi-restraints excluded: chain Y residue 60 VAL Chi-restraints excluded: chain Y residue 75 VAL Chi-restraints excluded: chain Y residue 122 ARG Chi-restraints excluded: chain 0 residue 9 GLN Chi-restraints excluded: chain 0 residue 13 LEU Chi-restraints excluded: chain 0 residue 29 ASN Chi-restraints excluded: chain 0 residue 33 ASN Chi-restraints excluded: chain 0 residue 48 PHE Chi-restraints excluded: chain 0 residue 60 VAL Chi-restraints excluded: chain 0 residue 75 VAL Chi-restraints excluded: chain 0 residue 122 ARG Chi-restraints excluded: chain 0 residue 140 ASN Chi-restraints excluded: chain 2 residue 4 ILE Chi-restraints excluded: chain 2 residue 9 GLN Chi-restraints excluded: chain 2 residue 23 LEU Chi-restraints excluded: chain 2 residue 34 GLN Chi-restraints excluded: chain 2 residue 48 PHE Chi-restraints excluded: chain 2 residue 60 VAL Chi-restraints excluded: chain 2 residue 75 VAL Chi-restraints excluded: chain 2 residue 122 ARG Chi-restraints excluded: chain 2 residue 140 ASN Chi-restraints excluded: chain 2 residue 151 VAL Chi-restraints excluded: chain 4 residue 9 GLN Chi-restraints excluded: chain 4 residue 24 ILE Chi-restraints excluded: chain 4 residue 33 ASN Chi-restraints excluded: chain 4 residue 34 GLN Chi-restraints excluded: chain 4 residue 48 PHE Chi-restraints excluded: chain 4 residue 60 VAL Chi-restraints excluded: chain 4 residue 75 VAL Chi-restraints excluded: chain 4 residue 122 ARG Chi-restraints excluded: chain 4 residue 151 VAL Chi-restraints excluded: chain 6 residue 4 ILE Chi-restraints excluded: chain 6 residue 9 GLN Chi-restraints excluded: chain 6 residue 23 LEU Chi-restraints excluded: chain 6 residue 33 ASN Chi-restraints excluded: chain 6 residue 48 PHE Chi-restraints excluded: chain 6 residue 60 VAL Chi-restraints excluded: chain 6 residue 75 VAL Chi-restraints excluded: chain 6 residue 93 ILE Chi-restraints excluded: chain 6 residue 122 ARG Chi-restraints excluded: chain 8 residue 9 GLN Chi-restraints excluded: chain 8 residue 24 ILE Chi-restraints excluded: chain 8 residue 29 ASN Chi-restraints excluded: chain 8 residue 33 ASN Chi-restraints excluded: chain 8 residue 34 GLN Chi-restraints excluded: chain 8 residue 48 PHE Chi-restraints excluded: chain 8 residue 60 VAL Chi-restraints excluded: chain 8 residue 75 VAL Chi-restraints excluded: chain 8 residue 122 ARG Chi-restraints excluded: chain 8 residue 151 VAL Chi-restraints excluded: chain a residue 9 GLN Chi-restraints excluded: chain a residue 29 ASN Chi-restraints excluded: chain a residue 33 ASN Chi-restraints excluded: chain a residue 34 GLN Chi-restraints excluded: chain a residue 48 PHE Chi-restraints excluded: chain a residue 60 VAL Chi-restraints excluded: chain a residue 75 VAL Chi-restraints excluded: chain a residue 93 ILE Chi-restraints excluded: chain a residue 103 THR Chi-restraints excluded: chain a residue 122 ARG Chi-restraints excluded: chain c residue 9 GLN Chi-restraints excluded: chain c residue 23 LEU Chi-restraints excluded: chain c residue 29 ASN Chi-restraints excluded: chain c residue 33 ASN Chi-restraints excluded: chain c residue 34 GLN Chi-restraints excluded: chain c residue 48 PHE Chi-restraints excluded: chain c residue 60 VAL Chi-restraints excluded: chain c residue 75 VAL Chi-restraints excluded: chain c residue 151 VAL Chi-restraints excluded: chain e residue 4 ILE Chi-restraints excluded: chain e residue 9 GLN Chi-restraints excluded: chain e residue 23 LEU Chi-restraints excluded: chain e residue 29 ASN Chi-restraints excluded: chain e residue 33 ASN Chi-restraints excluded: chain e residue 34 GLN Chi-restraints excluded: chain e residue 48 PHE Chi-restraints excluded: chain e residue 60 VAL Chi-restraints excluded: chain e residue 75 VAL Chi-restraints excluded: chain e residue 122 ARG Chi-restraints excluded: chain e residue 151 VAL Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 9 GLN Chi-restraints excluded: chain g residue 13 LEU Chi-restraints excluded: chain g residue 29 ASN Chi-restraints excluded: chain g residue 33 ASN Chi-restraints excluded: chain g residue 34 GLN Chi-restraints excluded: chain g residue 48 PHE Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 75 VAL Chi-restraints excluded: chain g residue 103 THR Chi-restraints excluded: chain g residue 151 VAL Chi-restraints excluded: chain i residue 4 ILE Chi-restraints excluded: chain i residue 9 GLN Chi-restraints excluded: chain i residue 13 LEU Chi-restraints excluded: chain i residue 29 ASN Chi-restraints excluded: chain i residue 33 ASN Chi-restraints excluded: chain i residue 48 PHE Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 75 VAL Chi-restraints excluded: chain i residue 108 LEU Chi-restraints excluded: chain i residue 122 ARG Chi-restraints excluded: chain i residue 140 ASN Chi-restraints excluded: chain k residue 9 GLN Chi-restraints excluded: chain k residue 29 ASN Chi-restraints excluded: chain k residue 33 ASN Chi-restraints excluded: chain k residue 48 PHE Chi-restraints excluded: chain k residue 60 VAL Chi-restraints excluded: chain k residue 75 VAL Chi-restraints excluded: chain k residue 122 ARG Chi-restraints excluded: chain k residue 130 VAL Chi-restraints excluded: chain m residue 9 GLN Chi-restraints excluded: chain m residue 29 ASN Chi-restraints excluded: chain m residue 33 ASN Chi-restraints excluded: chain m residue 48 PHE Chi-restraints excluded: chain m residue 60 VAL Chi-restraints excluded: chain m residue 75 VAL Chi-restraints excluded: chain m residue 122 ARG Chi-restraints excluded: chain A residue 9 GLN Chi-restraints excluded: chain A residue 23 LEU Chi-restraints excluded: chain A residue 29 ASN Chi-restraints excluded: chain A residue 33 ASN Chi-restraints excluded: chain A residue 48 PHE Chi-restraints excluded: chain A residue 60 VAL Chi-restraints excluded: chain A residue 75 VAL Chi-restraints excluded: chain A residue 122 ARG Chi-restraints excluded: chain o residue 9 GLN Chi-restraints excluded: chain o residue 24 ILE Chi-restraints excluded: chain o residue 29 ASN Chi-restraints excluded: chain o residue 33 ASN Chi-restraints excluded: chain o residue 34 GLN Chi-restraints excluded: chain o residue 48 PHE Chi-restraints excluded: chain o residue 60 VAL Chi-restraints excluded: chain o residue 75 VAL Chi-restraints excluded: chain o residue 140 ASN Chi-restraints excluded: chain q residue 9 GLN Chi-restraints excluded: chain q residue 13 LEU Chi-restraints excluded: chain q residue 23 LEU Chi-restraints excluded: chain q residue 33 ASN Chi-restraints excluded: chain q residue 48 PHE Chi-restraints excluded: chain q residue 60 VAL Chi-restraints excluded: chain q residue 75 VAL Chi-restraints excluded: chain q residue 107 THR Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 9 GLN Chi-restraints excluded: chain s residue 33 ASN Chi-restraints excluded: chain s residue 34 GLN Chi-restraints excluded: chain s residue 48 PHE Chi-restraints excluded: chain s residue 60 VAL Chi-restraints excluded: chain s residue 75 VAL Chi-restraints excluded: chain s residue 122 ARG Chi-restraints excluded: chain s residue 151 VAL Chi-restraints excluded: chain u residue 4 ILE Chi-restraints excluded: chain u residue 9 GLN Chi-restraints excluded: chain u residue 13 LEU Chi-restraints excluded: chain u residue 23 LEU Chi-restraints excluded: chain u residue 29 ASN Chi-restraints excluded: chain u residue 33 ASN Chi-restraints excluded: chain u residue 48 PHE Chi-restraints excluded: chain u residue 60 VAL Chi-restraints excluded: chain u residue 75 VAL Chi-restraints excluded: chain u residue 122 ARG Chi-restraints excluded: chain u residue 140 ASN Chi-restraints excluded: chain w residue 9 GLN Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 29 ASN Chi-restraints excluded: chain w residue 33 ASN Chi-restraints excluded: chain w residue 34 GLN Chi-restraints excluded: chain w residue 48 PHE Chi-restraints excluded: chain w residue 60 VAL Chi-restraints excluded: chain w residue 75 VAL Chi-restraints excluded: chain w residue 122 ARG Chi-restraints excluded: chain y residue 4 ILE Chi-restraints excluded: chain y residue 9 GLN Chi-restraints excluded: chain y residue 23 LEU Chi-restraints excluded: chain y residue 29 ASN Chi-restraints excluded: chain y residue 33 ASN Chi-restraints excluded: chain y residue 34 GLN Chi-restraints excluded: chain y residue 48 PHE Chi-restraints excluded: chain y residue 60 VAL Chi-restraints excluded: chain y residue 75 VAL Chi-restraints excluded: chain y residue 122 ARG Chi-restraints excluded: chain AA residue 9 GLN Chi-restraints excluded: chain AA residue 13 LEU Chi-restraints excluded: chain AA residue 23 LEU Chi-restraints excluded: chain AA residue 29 ASN Chi-restraints excluded: chain AA residue 33 ASN Chi-restraints excluded: chain AA residue 34 GLN Chi-restraints excluded: chain AA residue 48 PHE Chi-restraints excluded: chain AA residue 60 VAL Chi-restraints excluded: chain AA residue 75 VAL Chi-restraints excluded: chain AA residue 122 ARG Chi-restraints excluded: chain AA residue 151 VAL Chi-restraints excluded: chain AC residue 9 GLN Chi-restraints excluded: chain AC residue 29 ASN Chi-restraints excluded: chain AC residue 33 ASN Chi-restraints excluded: chain AC residue 48 PHE Chi-restraints excluded: chain AC residue 60 VAL Chi-restraints excluded: chain AC residue 75 VAL Chi-restraints excluded: chain AC residue 122 ARG Chi-restraints excluded: chain AC residue 151 VAL Chi-restraints excluded: chain AE residue 4 ILE Chi-restraints excluded: chain AE residue 9 GLN Chi-restraints excluded: chain AE residue 13 LEU Chi-restraints excluded: chain AE residue 24 ILE Chi-restraints excluded: chain AE residue 29 ASN Chi-restraints excluded: chain AE residue 33 ASN Chi-restraints excluded: chain AE residue 48 PHE Chi-restraints excluded: chain AE residue 60 VAL Chi-restraints excluded: chain AE residue 75 VAL Chi-restraints excluded: chain AE residue 103 THR Chi-restraints excluded: chain AE residue 122 ARG Chi-restraints excluded: chain AG residue 9 GLN Chi-restraints excluded: chain AG residue 33 ASN Chi-restraints excluded: chain AG residue 34 GLN Chi-restraints excluded: chain AG residue 48 PHE Chi-restraints excluded: chain AG residue 60 VAL Chi-restraints excluded: chain AG residue 75 VAL Chi-restraints excluded: chain AG residue 122 ARG Chi-restraints excluded: chain AI residue 4 ILE Chi-restraints excluded: chain AI residue 9 GLN Chi-restraints excluded: chain AI residue 24 ILE Chi-restraints excluded: chain AI residue 29 ASN Chi-restraints excluded: chain AI residue 33 ASN Chi-restraints excluded: chain AI residue 48 PHE Chi-restraints excluded: chain AI residue 60 VAL Chi-restraints excluded: chain AI residue 122 ARG Chi-restraints excluded: chain AK residue 4 ILE Chi-restraints excluded: chain AK residue 9 GLN Chi-restraints excluded: chain AK residue 13 LEU Chi-restraints excluded: chain AK residue 23 LEU Chi-restraints excluded: chain AK residue 33 ASN Chi-restraints excluded: chain AK residue 34 GLN Chi-restraints excluded: chain AK residue 48 PHE Chi-restraints excluded: chain AK residue 60 VAL Chi-restraints excluded: chain AK residue 75 VAL Chi-restraints excluded: chain AK residue 122 ARG Chi-restraints excluded: chain AM residue 9 GLN Chi-restraints excluded: chain AM residue 23 LEU Chi-restraints excluded: chain AM residue 33 ASN Chi-restraints excluded: chain AM residue 34 GLN Chi-restraints excluded: chain AM residue 48 PHE Chi-restraints excluded: chain AM residue 60 VAL Chi-restraints excluded: chain AM residue 75 VAL Chi-restraints excluded: chain AM residue 122 ARG Chi-restraints excluded: chain AO residue 9 GLN Chi-restraints excluded: chain AO residue 29 ASN Chi-restraints excluded: chain AO residue 33 ASN Chi-restraints excluded: chain AO residue 48 PHE Chi-restraints excluded: chain AO residue 60 VAL Chi-restraints excluded: chain AO residue 75 VAL Chi-restraints excluded: chain AO residue 122 ARG Chi-restraints excluded: chain AQ residue 9 GLN Chi-restraints excluded: chain AQ residue 23 LEU Chi-restraints excluded: chain AQ residue 33 ASN Chi-restraints excluded: chain AQ residue 34 GLN Chi-restraints excluded: chain AQ residue 48 PHE Chi-restraints excluded: chain AQ residue 60 VAL Chi-restraints excluded: chain AQ residue 75 VAL Chi-restraints excluded: chain AQ residue 122 ARG Chi-restraints excluded: chain AS residue 4 ILE Chi-restraints excluded: chain AS residue 9 GLN Chi-restraints excluded: chain AS residue 33 ASN Chi-restraints excluded: chain AS residue 34 GLN Chi-restraints excluded: chain AS residue 48 PHE Chi-restraints excluded: chain AS residue 60 VAL Chi-restraints excluded: chain AS residue 75 VAL Chi-restraints excluded: chain AS residue 122 ARG Chi-restraints excluded: chain AS residue 130 VAL Chi-restraints excluded: chain AU residue 9 GLN Chi-restraints excluded: chain AU residue 24 ILE Chi-restraints excluded: chain AU residue 33 ASN Chi-restraints excluded: chain AU residue 34 GLN Chi-restraints excluded: chain AU residue 48 PHE Chi-restraints excluded: chain AU residue 60 VAL Chi-restraints excluded: chain AU residue 75 VAL Chi-restraints excluded: chain AU residue 122 ARG Chi-restraints excluded: chain AU residue 151 VAL Chi-restraints excluded: chain AW residue 9 GLN Chi-restraints excluded: chain AW residue 23 LEU Chi-restraints excluded: chain AW residue 34 GLN Chi-restraints excluded: chain AW residue 48 PHE Chi-restraints excluded: chain AW residue 60 VAL Chi-restraints excluded: chain AW residue 75 VAL Chi-restraints excluded: chain AW residue 122 ARG Chi-restraints excluded: chain AY residue 4 ILE Chi-restraints excluded: chain AY residue 9 GLN Chi-restraints excluded: chain AY residue 33 ASN Chi-restraints excluded: chain AY residue 34 GLN Chi-restraints excluded: chain AY residue 48 PHE Chi-restraints excluded: chain AY residue 60 VAL Chi-restraints excluded: chain AY residue 75 VAL Chi-restraints excluded: chain AY residue 122 ARG Chi-restraints excluded: chain AY residue 140 ASN Chi-restraints excluded: chain A0 residue 4 ILE Chi-restraints excluded: chain A0 residue 9 GLN Chi-restraints excluded: chain A0 residue 13 LEU Chi-restraints excluded: chain A0 residue 33 ASN Chi-restraints excluded: chain A0 residue 34 GLN Chi-restraints excluded: chain A0 residue 48 PHE Chi-restraints excluded: chain A0 residue 60 VAL Chi-restraints excluded: chain A0 residue 75 VAL Chi-restraints excluded: chain A2 residue 9 GLN Chi-restraints excluded: chain A2 residue 23 LEU Chi-restraints excluded: chain A2 residue 33 ASN Chi-restraints excluded: chain A2 residue 34 GLN Chi-restraints excluded: chain A2 residue 48 PHE Chi-restraints excluded: chain A2 residue 60 VAL Chi-restraints excluded: chain A2 residue 75 VAL Chi-restraints excluded: chain A2 residue 103 THR Chi-restraints excluded: chain A2 residue 122 ARG Chi-restraints excluded: chain A2 residue 151 VAL Chi-restraints excluded: chain A2 residue 152 TRP Chi-restraints excluded: chain A4 residue 4 ILE Chi-restraints excluded: chain A4 residue 9 GLN Chi-restraints excluded: chain A4 residue 29 ASN Chi-restraints excluded: chain A4 residue 33 ASN Chi-restraints excluded: chain A4 residue 48 PHE Chi-restraints excluded: chain A4 residue 60 VAL Chi-restraints excluded: chain A4 residue 75 VAL Chi-restraints excluded: chain A4 residue 122 ARG Chi-restraints excluded: chain A6 residue 9 GLN Chi-restraints excluded: chain A6 residue 23 LEU Chi-restraints excluded: chain A6 residue 29 ASN Chi-restraints excluded: chain A6 residue 34 GLN Chi-restraints excluded: chain A6 residue 48 PHE Chi-restraints excluded: chain A6 residue 60 VAL Chi-restraints excluded: chain A6 residue 75 VAL Chi-restraints excluded: chain A8 residue 9 GLN Chi-restraints excluded: chain A8 residue 24 ILE Chi-restraints excluded: chain A8 residue 29 ASN Chi-restraints excluded: chain A8 residue 33 ASN Chi-restraints excluded: chain A8 residue 48 PHE Chi-restraints excluded: chain A8 residue 60 VAL Chi-restraints excluded: chain A8 residue 75 VAL Chi-restraints excluded: chain A8 residue 103 THR Chi-restraints excluded: chain A8 residue 122 ARG Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 735 random chunks: chunk 370 optimal weight: 9.9990 chunk 207 optimal weight: 9.9990 chunk 555 optimal weight: 0.0670 chunk 454 optimal weight: 10.0000 chunk 184 optimal weight: 8.9990 chunk 668 optimal weight: 10.0000 chunk 722 optimal weight: 1.9990 chunk 595 optimal weight: 20.0000 chunk 663 optimal weight: 7.9990 chunk 227 optimal weight: 3.9990 chunk 536 optimal weight: 3.9990 overall best weight: 3.6126 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 57 GLN ** D 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 34 GLN ** F 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 47 GLN ** F 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 57 GLN ** J 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 34 GLN ** L 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 57 GLN ** P 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 47 GLN ** P 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 34 GLN ** U 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 57 GLN W 34 GLN ** W 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 57 GLN 2 34 GLN 2 57 GLN 4 34 GLN 6 34 GLN ** 6 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 57 GLN ** 8 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 34 GLN ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 47 GLN m 57 GLN A 38 GLN A 57 GLN ** o 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 57 GLN ** s 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 34 GLN u 57 GLN ** y 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 57 GLN ** AC 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 47 GLN AE 57 GLN ** AG 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 38 GLN AG 57 GLN ** AG 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 34 GLN ** AK 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 38 GLN AM 47 GLN ** AO 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 34 GLN ** AW 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 38 GLN ** AW 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 57 GLN ** AY 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 57 GLN ** A0 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 57 GLN ** A4 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 33 ASN A6 34 GLN ** A6 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 38 GLN ** A6 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A8 34 GLN A8 73 ASN Total number of N/Q/H flips: 42 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7820 moved from start: 0.5411 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.050 64484 Z= 0.320 Angle : 0.890 9.221 88788 Z= 0.435 Chirality : 0.047 0.290 10535 Planarity : 0.007 0.073 11123 Dihedral : 19.130 167.346 10713 Min Nonbonded Distance : 2.176 Molprobity Statistics. All-atom Clashscore : 21.24 Ramachandran Plot: Outliers : 1.37 % Allowed : 10.68 % Favored : 87.94 % Rotamer: Outliers : 8.87 % Allowed : 19.49 % Favored : 71.64 % 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: -4.23 (0.08), residues: 7644 helix: -2.83 (0.06), residues: 4165 sheet: None (None), residues: 0 loop : -2.69 (0.10), residues: 3479 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.003 TRPAI 17 PHE 0.016 0.002 PHE 6 10 TYR 0.015 0.002 TYRAE 70 ARG 0.007 0.001 ARG L 71 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1766 residues out of total 6566 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 542 poor density : 1224 time to evaluate : 5.207 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 9 GLN cc_start: 0.7655 (OUTLIER) cc_final: 0.6662 (mp10) REVERT: B 23 LEU cc_start: 0.8265 (OUTLIER) cc_final: 0.7613 (tt) REVERT: B 48 PHE cc_start: 0.8169 (OUTLIER) cc_final: 0.7210 (t80) REVERT: D 9 GLN cc_start: 0.7528 (OUTLIER) cc_final: 0.6277 (mp10) REVERT: D 48 PHE cc_start: 0.8069 (OUTLIER) cc_final: 0.7373 (t80) REVERT: D 77 ASP cc_start: 0.7933 (t0) cc_final: 0.7695 (t0) REVERT: D 90 ARG cc_start: 0.7184 (mtp85) cc_final: 0.6846 (mtp85) REVERT: D 122 ARG cc_start: 0.8580 (OUTLIER) cc_final: 0.8017 (mmm160) REVERT: D 151 VAL cc_start: 0.7501 (OUTLIER) cc_final: 0.7231 (t) REVERT: F 48 PHE cc_start: 0.8101 (OUTLIER) cc_final: 0.7299 (t80) REVERT: F 101 ASN cc_start: 0.4042 (t0) cc_final: 0.3658 (t0) REVERT: F 129 ILE cc_start: 0.8582 (tt) cc_final: 0.8286 (pt) REVERT: H 23 LEU cc_start: 0.8163 (OUTLIER) cc_final: 0.7681 (tt) REVERT: H 48 PHE cc_start: 0.8085 (OUTLIER) cc_final: 0.7178 (t80) REVERT: H 122 ARG cc_start: 0.8573 (OUTLIER) cc_final: 0.7981 (mmm-85) REVERT: J 9 GLN cc_start: 0.7798 (OUTLIER) cc_final: 0.6747 (mp10) REVERT: J 24 ILE cc_start: 0.8509 (tp) cc_final: 0.8295 (mt) REVERT: J 48 PHE cc_start: 0.8014 (OUTLIER) cc_final: 0.6978 (t80) REVERT: J 122 ARG cc_start: 0.8540 (OUTLIER) cc_final: 0.8282 (tpp80) REVERT: L 4 ILE cc_start: 0.7592 (mt) cc_final: 0.7212 (mm) REVERT: L 34 GLN cc_start: 0.7624 (OUTLIER) cc_final: 0.7255 (mp-120) REVERT: L 48 PHE cc_start: 0.8077 (OUTLIER) cc_final: 0.7364 (t80) REVERT: L 101 ASN cc_start: 0.4053 (t0) cc_final: 0.3841 (t0) REVERT: L 103 THR cc_start: 0.6262 (OUTLIER) cc_final: 0.6055 (t) REVERT: L 122 ARG cc_start: 0.8494 (OUTLIER) cc_final: 0.8226 (tpp-160) REVERT: L 129 ILE cc_start: 0.8536 (tt) cc_final: 0.8259 (pt) REVERT: N 48 PHE cc_start: 0.7932 (OUTLIER) cc_final: 0.7365 (t80) REVERT: N 101 ASN cc_start: 0.3745 (t0) cc_final: 0.3368 (t0) REVERT: N 122 ARG cc_start: 0.8635 (OUTLIER) cc_final: 0.8314 (tpp-160) REVERT: P 9 GLN cc_start: 0.7743 (OUTLIER) cc_final: 0.6514 (mp10) REVERT: P 48 PHE cc_start: 0.8030 (OUTLIER) cc_final: 0.7015 (t80) REVERT: P 122 ARG cc_start: 0.8577 (OUTLIER) cc_final: 0.8080 (mmt-90) REVERT: S 24 ILE cc_start: 0.8303 (tp) cc_final: 0.8048 (mt) REVERT: S 34 GLN cc_start: 0.7794 (OUTLIER) cc_final: 0.7508 (mp-120) REVERT: S 48 PHE cc_start: 0.8150 (OUTLIER) cc_final: 0.7223 (t80) REVERT: S 101 ASN cc_start: 0.3944 (t0) cc_final: 0.3743 (t0) REVERT: S 103 THR cc_start: 0.6601 (OUTLIER) cc_final: 0.5875 (t) REVERT: S 108 LEU cc_start: 0.7200 (mm) cc_final: 0.6885 (mt) REVERT: S 122 ARG cc_start: 0.8489 (OUTLIER) cc_final: 0.7924 (mmm-85) REVERT: U 9 GLN cc_start: 0.7712 (OUTLIER) cc_final: 0.6160 (mp10) REVERT: U 48 PHE cc_start: 0.8034 (OUTLIER) cc_final: 0.7446 (t80) REVERT: U 122 ARG cc_start: 0.8509 (OUTLIER) cc_final: 0.7970 (mmm-85) REVERT: W 4 ILE cc_start: 0.7322 (mt) cc_final: 0.7035 (mm) REVERT: W 9 GLN cc_start: 0.7472 (OUTLIER) cc_final: 0.5640 (mp10) REVERT: W 23 LEU cc_start: 0.8427 (OUTLIER) cc_final: 0.8223 (tp) REVERT: W 48 PHE cc_start: 0.8013 (OUTLIER) cc_final: 0.7376 (t80) REVERT: W 122 ARG cc_start: 0.8533 (OUTLIER) cc_final: 0.8236 (tpp80) REVERT: W 129 ILE cc_start: 0.8553 (tt) cc_final: 0.8341 (pt) REVERT: W 150 LEU cc_start: 0.6476 (mp) cc_final: 0.6210 (mm) REVERT: Y 9 GLN cc_start: 0.7665 (OUTLIER) cc_final: 0.6512 (mp10) REVERT: Y 48 PHE cc_start: 0.8045 (OUTLIER) cc_final: 0.7548 (t80) REVERT: Y 101 ASN cc_start: 0.4129 (t0) cc_final: 0.3757 (t0) REVERT: Y 122 ARG cc_start: 0.8592 (OUTLIER) cc_final: 0.8275 (tpp-160) REVERT: 0 4 ILE cc_start: 0.7460 (mt) cc_final: 0.7158 (mm) REVERT: 0 24 ILE cc_start: 0.8268 (tp) cc_final: 0.8064 (mt) REVERT: 0 48 PHE cc_start: 0.7923 (OUTLIER) cc_final: 0.7333 (t80) REVERT: 0 122 ARG cc_start: 0.8534 (OUTLIER) cc_final: 0.7926 (mmm-85) REVERT: 0 150 LEU cc_start: 0.6544 (mp) cc_final: 0.5954 (mm) REVERT: 2 23 LEU cc_start: 0.8477 (OUTLIER) cc_final: 0.8236 (tp) REVERT: 2 34 GLN cc_start: 0.7528 (OUTLIER) cc_final: 0.7133 (mp-120) REVERT: 2 48 PHE cc_start: 0.8047 (OUTLIER) cc_final: 0.7204 (t80) REVERT: 2 122 ARG cc_start: 0.8572 (OUTLIER) cc_final: 0.7975 (mmm-85) REVERT: 4 34 GLN cc_start: 0.7765 (OUTLIER) cc_final: 0.7154 (mp-120) REVERT: 4 48 PHE cc_start: 0.7975 (OUTLIER) cc_final: 0.7441 (t80) REVERT: 4 101 ASN cc_start: 0.3702 (t0) cc_final: 0.3361 (t0) REVERT: 4 122 ARG cc_start: 0.8613 (OUTLIER) cc_final: 0.7988 (mmm160) REVERT: 4 150 LEU cc_start: 0.6820 (mp) cc_final: 0.6592 (mm) REVERT: 6 9 GLN cc_start: 0.7771 (OUTLIER) cc_final: 0.6578 (mp10) REVERT: 6 48 PHE cc_start: 0.8014 (OUTLIER) cc_final: 0.7415 (t80) REVERT: 6 50 GLU cc_start: 0.8481 (tp30) cc_final: 0.8262 (tp30) REVERT: 8 4 ILE cc_start: 0.7536 (mt) cc_final: 0.7225 (mm) REVERT: 8 9 GLN cc_start: 0.7737 (OUTLIER) cc_final: 0.6401 (mp10) REVERT: 8 47 GLN cc_start: 0.7964 (pt0) cc_final: 0.7702 (pt0) REVERT: 8 48 PHE cc_start: 0.8003 (OUTLIER) cc_final: 0.7472 (t80) REVERT: 8 50 GLU cc_start: 0.8573 (tp30) cc_final: 0.8157 (tp30) REVERT: 8 101 ASN cc_start: 0.3914 (t0) cc_final: 0.3555 (t0) REVERT: 8 122 ARG cc_start: 0.8627 (OUTLIER) cc_final: 0.7999 (mmm-85) REVERT: 8 129 ILE cc_start: 0.8417 (tt) cc_final: 0.8171 (pt) REVERT: a 9 GLN cc_start: 0.7735 (OUTLIER) cc_final: 0.6530 (mp10) REVERT: a 48 PHE cc_start: 0.8069 (OUTLIER) cc_final: 0.7353 (t80) REVERT: a 90 ARG cc_start: 0.7420 (mtp85) cc_final: 0.7197 (mtp85) REVERT: a 101 ASN cc_start: 0.3382 (t0) cc_final: 0.3110 (t0) REVERT: a 122 ARG cc_start: 0.8623 (OUTLIER) cc_final: 0.7992 (mmm160) REVERT: c 4 ILE cc_start: 0.7371 (mt) cc_final: 0.7083 (mm) REVERT: c 9 GLN cc_start: 0.7728 (OUTLIER) cc_final: 0.6616 (mp10) REVERT: c 34 GLN cc_start: 0.7497 (OUTLIER) cc_final: 0.6672 (tp-100) REVERT: c 48 PHE cc_start: 0.8075 (OUTLIER) cc_final: 0.7242 (t80) REVERT: e 48 PHE cc_start: 0.7945 (OUTLIER) cc_final: 0.7129 (t80) REVERT: e 90 ARG cc_start: 0.7613 (mtp-110) cc_final: 0.7373 (mtp180) REVERT: e 122 ARG cc_start: 0.8609 (OUTLIER) cc_final: 0.8304 (tpp-160) REVERT: e 151 VAL cc_start: 0.7657 (OUTLIER) cc_final: 0.7457 (t) REVERT: g 48 PHE cc_start: 0.7984 (OUTLIER) cc_final: 0.7423 (t80) REVERT: g 103 THR cc_start: 0.6970 (OUTLIER) cc_final: 0.6654 (t) REVERT: i 48 PHE cc_start: 0.8074 (OUTLIER) cc_final: 0.7083 (t80) REVERT: i 122 ARG cc_start: 0.8586 (OUTLIER) cc_final: 0.8323 (tpp80) REVERT: i 129 ILE cc_start: 0.8477 (tt) cc_final: 0.8031 (pt) REVERT: i 150 LEU cc_start: 0.6512 (mp) cc_final: 0.6264 (mm) REVERT: i 151 VAL cc_start: 0.7442 (m) cc_final: 0.7131 (t) REVERT: k 9 GLN cc_start: 0.7734 (OUTLIER) cc_final: 0.6477 (mp10) REVERT: k 24 ILE cc_start: 0.8432 (tp) cc_final: 0.8182 (mt) REVERT: k 48 PHE cc_start: 0.7909 (OUTLIER) cc_final: 0.7338 (t80) REVERT: k 101 ASN cc_start: 0.3999 (t0) cc_final: 0.3691 (t0) REVERT: k 136 THR cc_start: 0.7576 (t) cc_final: 0.7328 (p) REVERT: m 4 ILE cc_start: 0.7292 (mt) cc_final: 0.7019 (mm) REVERT: m 9 GLN cc_start: 0.7612 (OUTLIER) cc_final: 0.6453 (mp10) REVERT: m 48 PHE cc_start: 0.8042 (OUTLIER) cc_final: 0.7322 (t80) REVERT: m 122 ARG cc_start: 0.8564 (OUTLIER) cc_final: 0.7916 (mmm-85) REVERT: A 4 ILE cc_start: 0.7163 (mt) cc_final: 0.6900 (mm) REVERT: A 24 ILE cc_start: 0.8415 (tp) cc_final: 0.8169 (mt) REVERT: A 48 PHE cc_start: 0.8171 (OUTLIER) cc_final: 0.7488 (t80) REVERT: A 50 GLU cc_start: 0.8535 (tp30) cc_final: 0.8285 (tp30) REVERT: A 90 ARG cc_start: 0.7712 (mtp-110) cc_final: 0.7455 (mtp85) REVERT: A 108 LEU cc_start: 0.6843 (mp) cc_final: 0.6479 (mp) REVERT: A 122 ARG cc_start: 0.8504 (OUTLIER) cc_final: 0.7798 (mmm-85) REVERT: A 151 VAL cc_start: 0.7335 (m) cc_final: 0.7062 (t) REVERT: A 153 THR cc_start: 0.7349 (m) cc_final: 0.7148 (t) REVERT: o 4 ILE cc_start: 0.7351 (mt) cc_final: 0.7013 (mm) REVERT: o 48 PHE cc_start: 0.7986 (OUTLIER) cc_final: 0.7314 (t80) REVERT: o 57 GLN cc_start: 0.7859 (mt0) cc_final: 0.7638 (mm-40) REVERT: o 90 ARG cc_start: 0.7644 (mtp-110) cc_final: 0.7396 (mtp180) REVERT: o 101 ASN cc_start: 0.3416 (t0) cc_final: 0.3211 (t0) REVERT: o 150 LEU cc_start: 0.6645 (mp) cc_final: 0.6181 (mm) REVERT: q 4 ILE cc_start: 0.7358 (mt) cc_final: 0.7152 (mm) REVERT: q 6 THR cc_start: 0.6845 (m) cc_final: 0.5933 (m) REVERT: q 9 GLN cc_start: 0.7824 (OUTLIER) cc_final: 0.6866 (mp10) REVERT: q 48 PHE cc_start: 0.8158 (OUTLIER) cc_final: 0.7430 (t80) REVERT: s 23 LEU cc_start: 0.8358 (OUTLIER) cc_final: 0.8030 (tp) REVERT: s 48 PHE cc_start: 0.8057 (OUTLIER) cc_final: 0.7452 (t80) REVERT: s 50 GLU cc_start: 0.8482 (tp30) cc_final: 0.8263 (tp30) REVERT: s 101 ASN cc_start: 0.3993 (t0) cc_final: 0.3759 (t0) REVERT: s 122 ARG cc_start: 0.8716 (OUTLIER) cc_final: 0.8402 (tpp-160) REVERT: s 150 LEU cc_start: 0.6846 (mp) cc_final: 0.6554 (mm) REVERT: u 48 PHE cc_start: 0.8068 (OUTLIER) cc_final: 0.7471 (t80) REVERT: u 122 ARG cc_start: 0.8592 (OUTLIER) cc_final: 0.8294 (tpp-160) REVERT: w 9 GLN cc_start: 0.7530 (OUTLIER) cc_final: 0.6319 (mp10) REVERT: w 48 PHE cc_start: 0.8112 (OUTLIER) cc_final: 0.7314 (t80) REVERT: w 50 GLU cc_start: 0.8455 (tp30) cc_final: 0.8224 (tp30) REVERT: w 122 ARG cc_start: 0.8656 (OUTLIER) cc_final: 0.8350 (tpp-160) REVERT: y 6 THR cc_start: 0.6931 (m) cc_final: 0.5703 (m) REVERT: y 9 GLN cc_start: 0.7664 (OUTLIER) cc_final: 0.6268 (mp10) REVERT: y 48 PHE cc_start: 0.8097 (OUTLIER) cc_final: 0.7293 (t80) REVERT: y 101 ASN cc_start: 0.3844 (t0) cc_final: 0.3475 (t0) REVERT: y 122 ARG cc_start: 0.8697 (OUTLIER) cc_final: 0.8446 (tpp80) REVERT: AA 48 PHE cc_start: 0.8040 (OUTLIER) cc_final: 0.7401 (t80) REVERT: AA 150 LEU cc_start: 0.6737 (mp) cc_final: 0.6420 (mm) REVERT: AA 153 THR cc_start: 0.7237 (m) cc_final: 0.6972 (t) REVERT: AC 4 ILE cc_start: 0.7415 (mt) cc_final: 0.7012 (mm) REVERT: AC 9 GLN cc_start: 0.7889 (OUTLIER) cc_final: 0.6704 (mp10) REVERT: AC 34 GLN cc_start: 0.7489 (OUTLIER) cc_final: 0.7096 (mp-120) REVERT: AC 48 PHE cc_start: 0.8266 (OUTLIER) cc_final: 0.7444 (t80) REVERT: AC 101 ASN cc_start: 0.3629 (t0) cc_final: 0.3237 (t0) REVERT: AC 122 ARG cc_start: 0.8608 (OUTLIER) cc_final: 0.8265 (tpp-160) REVERT: AE 48 PHE cc_start: 0.7943 (OUTLIER) cc_final: 0.6988 (t80) REVERT: AE 122 ARG cc_start: 0.8554 (OUTLIER) cc_final: 0.7926 (mmm-85) REVERT: AE 150 LEU cc_start: 0.6533 (mp) cc_final: 0.6130 (mm) REVERT: AE 151 VAL cc_start: 0.7360 (m) cc_final: 0.7132 (t) REVERT: AG 48 PHE cc_start: 0.8027 (OUTLIER) cc_final: 0.7183 (t80) REVERT: AG 108 LEU cc_start: 0.7405 (mm) cc_final: 0.7191 (mp) REVERT: AG 122 ARG cc_start: 0.8537 (OUTLIER) cc_final: 0.7991 (mmm160) REVERT: AI 48 PHE cc_start: 0.8118 (OUTLIER) cc_final: 0.7508 (t80) REVERT: AI 101 ASN cc_start: 0.3858 (t0) cc_final: 0.3501 (t0) REVERT: AK 23 LEU cc_start: 0.8392 (OUTLIER) cc_final: 0.8116 (tp) REVERT: AK 24 ILE cc_start: 0.8294 (tp) cc_final: 0.8045 (mt) REVERT: AK 34 GLN cc_start: 0.7602 (OUTLIER) cc_final: 0.6597 (tp-100) REVERT: AK 48 PHE cc_start: 0.8128 (OUTLIER) cc_final: 0.7332 (t80) REVERT: AK 90 ARG cc_start: 0.6909 (mtp85) cc_final: 0.6658 (mtp85) REVERT: AK 108 LEU cc_start: 0.7076 (mp) cc_final: 0.6867 (mp) REVERT: AK 122 ARG cc_start: 0.8580 (OUTLIER) cc_final: 0.8154 (tpp-160) REVERT: AM 9 GLN cc_start: 0.7500 (OUTLIER) cc_final: 0.6357 (mp10) REVERT: AM 23 LEU cc_start: 0.8291 (OUTLIER) cc_final: 0.7965 (tp) REVERT: AM 48 PHE cc_start: 0.8166 (OUTLIER) cc_final: 0.7185 (t80) REVERT: AM 101 ASN cc_start: 0.3972 (t0) cc_final: 0.3593 (t0) REVERT: AM 122 ARG cc_start: 0.8575 (OUTLIER) cc_final: 0.8311 (tpp80) REVERT: AO 24 ILE cc_start: 0.8349 (tp) cc_final: 0.8086 (mt) REVERT: AO 48 PHE cc_start: 0.7966 (OUTLIER) cc_final: 0.7468 (t80) REVERT: AO 57 GLN cc_start: 0.7867 (mt0) cc_final: 0.7620 (mm-40) REVERT: AO 94 ILE cc_start: 0.7220 (OUTLIER) cc_final: 0.6914 (mm) REVERT: AO 150 LEU cc_start: 0.6620 (mp) cc_final: 0.6233 (mm) REVERT: AO 151 VAL cc_start: 0.7432 (m) cc_final: 0.7076 (t) REVERT: AQ 9 GLN cc_start: 0.7939 (OUTLIER) cc_final: 0.6845 (mp10) REVERT: AQ 48 PHE cc_start: 0.8101 (OUTLIER) cc_final: 0.7323 (t80) REVERT: AQ 122 ARG cc_start: 0.8538 (OUTLIER) cc_final: 0.7950 (mmm-85) REVERT: AS 9 GLN cc_start: 0.7769 (OUTLIER) cc_final: 0.6573 (mp10) REVERT: AS 48 PHE cc_start: 0.8133 (OUTLIER) cc_final: 0.7209 (t80) REVERT: AS 50 GLU cc_start: 0.8588 (tp30) cc_final: 0.8226 (tp30) REVERT: AS 101 ASN cc_start: 0.3605 (t0) cc_final: 0.3243 (t0) REVERT: AS 122 ARG cc_start: 0.8641 (OUTLIER) cc_final: 0.8066 (mmm-85) REVERT: AU 4 ILE cc_start: 0.7363 (mt) cc_final: 0.7131 (mm) REVERT: AU 9 GLN cc_start: 0.7739 (OUTLIER) cc_final: 0.6724 (mp10) REVERT: AU 48 PHE cc_start: 0.8009 (OUTLIER) cc_final: 0.7551 (t80) REVERT: AU 122 ARG cc_start: 0.8614 (OUTLIER) cc_final: 0.8003 (mmm-85) REVERT: AU 153 THR cc_start: 0.7140 (m) cc_final: 0.6933 (t) REVERT: AW 4 ILE cc_start: 0.7230 (mt) cc_final: 0.6996 (mm) REVERT: AW 9 GLN cc_start: 0.7709 (OUTLIER) cc_final: 0.6492 (mp10) REVERT: AW 34 GLN cc_start: 0.7690 (OUTLIER) cc_final: 0.7356 (mp-120) REVERT: AW 43 VAL cc_start: 0.8074 (m) cc_final: 0.7852 (p) REVERT: AW 47 GLN cc_start: 0.8303 (pt0) cc_final: 0.7819 (pt0) REVERT: AW 48 PHE cc_start: 0.8002 (OUTLIER) cc_final: 0.7556 (t80) REVERT: AW 129 ILE cc_start: 0.8427 (tt) cc_final: 0.8212 (pt) REVERT: AY 9 GLN cc_start: 0.7570 (OUTLIER) cc_final: 0.6068 (mp10) REVERT: AY 48 PHE cc_start: 0.7974 (OUTLIER) cc_final: 0.7239 (t80) REVERT: AY 101 ASN cc_start: 0.3844 (t0) cc_final: 0.3632 (t0) REVERT: AY 150 LEU cc_start: 0.6619 (mp) cc_final: 0.6376 (mm) REVERT: A0 9 GLN cc_start: 0.7690 (OUTLIER) cc_final: 0.6734 (mp10) REVERT: A0 48 PHE cc_start: 0.7994 (OUTLIER) cc_final: 0.7029 (t80) REVERT: A0 108 LEU cc_start: 0.7176 (mp) cc_final: 0.6936 (mp) REVERT: A2 4 ILE cc_start: 0.7409 (mt) cc_final: 0.7164 (mm) REVERT: A2 9 GLN cc_start: 0.7469 (OUTLIER) cc_final: 0.6186 (mp10) REVERT: A2 24 ILE cc_start: 0.8472 (tp) cc_final: 0.8264 (mt) REVERT: A2 46 ARG cc_start: 0.7538 (ttm170) cc_final: 0.6469 (ttp-170) REVERT: A2 48 PHE cc_start: 0.8180 (OUTLIER) cc_final: 0.7829 (t80) REVERT: A2 90 ARG cc_start: 0.7621 (mtp-110) cc_final: 0.7347 (mtp85) REVERT: A2 101 ASN cc_start: 0.3635 (t0) cc_final: 0.3278 (t0) REVERT: A2 122 ARG cc_start: 0.8667 (OUTLIER) cc_final: 0.8072 (mmm-85) REVERT: A2 129 ILE cc_start: 0.8329 (tt) cc_final: 0.8016 (pt) REVERT: A4 48 PHE cc_start: 0.7928 (OUTLIER) cc_final: 0.7579 (t80) REVERT: A4 50 GLU cc_start: 0.8544 (tp30) cc_final: 0.8319 (tp30) REVERT: A4 122 ARG cc_start: 0.8605 (OUTLIER) cc_final: 0.7943 (mmm160) REVERT: A4 150 LEU cc_start: 0.6570 (mp) cc_final: 0.6333 (mm) REVERT: A6 9 GLN cc_start: 0.7790 (OUTLIER) cc_final: 0.6679 (mp10) REVERT: A6 34 GLN cc_start: 0.7455 (OUTLIER) cc_final: 0.7024 (mp-120) REVERT: A6 48 PHE cc_start: 0.8093 (OUTLIER) cc_final: 0.7033 (t80) REVERT: A8 9 GLN cc_start: 0.7646 (OUTLIER) cc_final: 0.6441 (mp10) REVERT: A8 23 LEU cc_start: 0.8085 (OUTLIER) cc_final: 0.7778 (tp) REVERT: A8 48 PHE cc_start: 0.7971 (OUTLIER) cc_final: 0.7354 (t80) REVERT: A8 103 THR cc_start: 0.6689 (OUTLIER) cc_final: 0.6438 (t) REVERT: A8 122 ARG cc_start: 0.8554 (OUTLIER) cc_final: 0.8330 (tpp-160) outliers start: 542 outliers final: 343 residues processed: 1681 average time/residue: 0.6134 time to fit residues: 1778.6441 Evaluate side-chains 1434 residues out of total 6566 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 477 poor density : 957 time to evaluate : 5.082 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 4 ILE Chi-restraints excluded: chain B residue 9 GLN Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 24 ILE Chi-restraints excluded: chain B residue 29 ASN Chi-restraints excluded: chain B residue 48 PHE Chi-restraints excluded: chain B residue 60 VAL Chi-restraints excluded: chain B residue 66 ASP Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 140 ASN Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 9 GLN Chi-restraints excluded: chain D residue 29 ASN Chi-restraints excluded: chain D residue 48 PHE Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 69 VAL Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 103 THR Chi-restraints excluded: chain D residue 122 ARG Chi-restraints excluded: chain D residue 140 ASN Chi-restraints excluded: chain D residue 151 VAL Chi-restraints excluded: chain F residue 4 ILE Chi-restraints excluded: chain F residue 9 GLN Chi-restraints excluded: chain F residue 23 LEU Chi-restraints excluded: chain F residue 29 ASN Chi-restraints excluded: chain F residue 48 PHE Chi-restraints excluded: chain F residue 60 VAL Chi-restraints excluded: chain F residue 75 VAL Chi-restraints excluded: chain F residue 103 THR Chi-restraints excluded: chain F residue 107 THR Chi-restraints excluded: chain F residue 122 ARG Chi-restraints excluded: chain F residue 140 ASN Chi-restraints excluded: chain H residue 9 GLN Chi-restraints excluded: chain H residue 23 LEU Chi-restraints excluded: chain H residue 24 ILE Chi-restraints excluded: chain H residue 29 ASN Chi-restraints excluded: chain H residue 48 PHE Chi-restraints excluded: chain H residue 60 VAL Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 103 THR Chi-restraints excluded: chain H residue 107 THR Chi-restraints excluded: chain H residue 122 ARG Chi-restraints excluded: chain H residue 130 VAL Chi-restraints excluded: chain H residue 140 ASN Chi-restraints excluded: chain J residue 9 GLN Chi-restraints excluded: chain J residue 11 VAL Chi-restraints excluded: chain J residue 23 LEU Chi-restraints excluded: chain J residue 29 ASN Chi-restraints excluded: chain J residue 48 PHE Chi-restraints excluded: chain J residue 60 VAL Chi-restraints excluded: chain J residue 69 VAL Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain J residue 122 ARG Chi-restraints excluded: chain J residue 140 ASN Chi-restraints excluded: chain L residue 9 GLN Chi-restraints excluded: chain L residue 34 GLN Chi-restraints excluded: chain L residue 48 PHE Chi-restraints excluded: chain L residue 60 VAL Chi-restraints excluded: chain L residue 69 VAL Chi-restraints excluded: chain L residue 75 VAL Chi-restraints excluded: chain L residue 103 THR Chi-restraints excluded: chain L residue 107 THR Chi-restraints excluded: chain L residue 122 ARG Chi-restraints excluded: chain L residue 140 ASN Chi-restraints excluded: chain N residue 9 GLN Chi-restraints excluded: chain N residue 29 ASN Chi-restraints excluded: chain N residue 48 PHE Chi-restraints excluded: chain N residue 60 VAL Chi-restraints excluded: chain N residue 75 VAL Chi-restraints excluded: chain N residue 103 THR Chi-restraints excluded: chain N residue 122 ARG Chi-restraints excluded: chain N residue 140 ASN Chi-restraints excluded: chain P residue 9 GLN Chi-restraints excluded: chain P residue 11 VAL Chi-restraints excluded: chain P residue 13 LEU Chi-restraints excluded: chain P residue 23 LEU Chi-restraints excluded: chain P residue 29 ASN Chi-restraints excluded: chain P residue 48 PHE Chi-restraints excluded: chain P residue 60 VAL Chi-restraints excluded: chain P residue 69 VAL Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 93 ILE Chi-restraints excluded: chain P residue 122 ARG Chi-restraints excluded: chain P residue 140 ASN Chi-restraints excluded: chain S residue 9 GLN Chi-restraints excluded: chain S residue 23 LEU Chi-restraints excluded: chain S residue 34 GLN Chi-restraints excluded: chain S residue 48 PHE Chi-restraints excluded: chain S residue 60 VAL Chi-restraints excluded: chain S residue 69 VAL Chi-restraints excluded: chain S residue 75 VAL Chi-restraints excluded: chain S residue 103 THR Chi-restraints excluded: chain S residue 122 ARG Chi-restraints excluded: chain S residue 140 ASN Chi-restraints excluded: chain U residue 9 GLN Chi-restraints excluded: chain U residue 11 VAL Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 48 PHE Chi-restraints excluded: chain U residue 60 VAL Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 103 THR Chi-restraints excluded: chain U residue 122 ARG Chi-restraints excluded: chain U residue 140 ASN Chi-restraints excluded: chain W residue 9 GLN Chi-restraints excluded: chain W residue 23 LEU Chi-restraints excluded: chain W residue 48 PHE Chi-restraints excluded: chain W residue 60 VAL Chi-restraints excluded: chain W residue 75 VAL Chi-restraints excluded: chain W residue 122 ARG Chi-restraints excluded: chain Y residue 4 ILE Chi-restraints excluded: chain Y residue 9 GLN Chi-restraints excluded: chain Y residue 11 VAL Chi-restraints excluded: chain Y residue 23 LEU Chi-restraints excluded: chain Y residue 29 ASN Chi-restraints excluded: chain Y residue 48 PHE Chi-restraints excluded: chain Y residue 60 VAL Chi-restraints excluded: chain Y residue 75 VAL Chi-restraints excluded: chain Y residue 122 ARG Chi-restraints excluded: chain Y residue 140 ASN Chi-restraints excluded: chain 0 residue 9 GLN Chi-restraints excluded: chain 0 residue 11 VAL Chi-restraints excluded: chain 0 residue 29 ASN Chi-restraints excluded: chain 0 residue 34 GLN Chi-restraints excluded: chain 0 residue 48 PHE Chi-restraints excluded: chain 0 residue 60 VAL Chi-restraints excluded: chain 0 residue 69 VAL Chi-restraints excluded: chain 0 residue 75 VAL Chi-restraints excluded: chain 0 residue 103 THR Chi-restraints excluded: chain 0 residue 122 ARG Chi-restraints excluded: chain 0 residue 140 ASN Chi-restraints excluded: chain 2 residue 4 ILE Chi-restraints excluded: chain 2 residue 9 GLN Chi-restraints excluded: chain 2 residue 23 LEU Chi-restraints excluded: chain 2 residue 29 ASN Chi-restraints excluded: chain 2 residue 34 GLN Chi-restraints excluded: chain 2 residue 48 PHE Chi-restraints excluded: chain 2 residue 60 VAL Chi-restraints excluded: chain 2 residue 75 VAL Chi-restraints excluded: chain 2 residue 93 ILE Chi-restraints excluded: chain 2 residue 122 ARG Chi-restraints excluded: chain 4 residue 9 GLN Chi-restraints excluded: chain 4 residue 11 VAL Chi-restraints excluded: chain 4 residue 24 ILE Chi-restraints excluded: chain 4 residue 34 GLN Chi-restraints excluded: chain 4 residue 48 PHE Chi-restraints excluded: chain 4 residue 60 VAL Chi-restraints excluded: chain 4 residue 69 VAL Chi-restraints excluded: chain 4 residue 75 VAL Chi-restraints excluded: chain 4 residue 103 THR Chi-restraints excluded: chain 4 residue 122 ARG Chi-restraints excluded: chain 6 residue 4 ILE Chi-restraints excluded: chain 6 residue 9 GLN Chi-restraints excluded: chain 6 residue 23 LEU Chi-restraints excluded: chain 6 residue 48 PHE Chi-restraints excluded: chain 6 residue 60 VAL Chi-restraints excluded: chain 6 residue 75 VAL Chi-restraints excluded: chain 6 residue 122 ARG Chi-restraints excluded: chain 6 residue 140 ASN Chi-restraints excluded: chain 8 residue 9 GLN Chi-restraints excluded: chain 8 residue 29 ASN Chi-restraints excluded: chain 8 residue 48 PHE Chi-restraints excluded: chain 8 residue 60 VAL Chi-restraints excluded: chain 8 residue 69 VAL Chi-restraints excluded: chain 8 residue 75 VAL Chi-restraints excluded: chain 8 residue 122 ARG Chi-restraints excluded: chain 8 residue 140 ASN Chi-restraints excluded: chain 8 residue 154 SER Chi-restraints excluded: chain a residue 9 GLN Chi-restraints excluded: chain a residue 11 VAL Chi-restraints excluded: chain a residue 29 ASN Chi-restraints excluded: chain a residue 48 PHE Chi-restraints excluded: chain a residue 60 VAL Chi-restraints excluded: chain a residue 69 VAL Chi-restraints excluded: chain a residue 75 VAL Chi-restraints excluded: chain a residue 93 ILE Chi-restraints excluded: chain a residue 107 THR Chi-restraints excluded: chain a residue 122 ARG Chi-restraints excluded: chain a residue 140 ASN Chi-restraints excluded: chain c residue 9 GLN Chi-restraints excluded: chain c residue 23 LEU Chi-restraints excluded: chain c residue 29 ASN Chi-restraints excluded: chain c residue 34 GLN Chi-restraints excluded: chain c residue 48 PHE Chi-restraints excluded: chain c residue 60 VAL Chi-restraints excluded: chain c residue 75 VAL Chi-restraints excluded: chain c residue 103 THR Chi-restraints excluded: chain c residue 153 THR Chi-restraints excluded: chain e residue 4 ILE Chi-restraints excluded: chain e residue 9 GLN Chi-restraints excluded: chain e residue 11 VAL Chi-restraints excluded: chain e residue 29 ASN Chi-restraints excluded: chain e residue 48 PHE Chi-restraints excluded: chain e residue 60 VAL Chi-restraints excluded: chain e residue 69 VAL Chi-restraints excluded: chain e residue 75 VAL Chi-restraints excluded: chain e residue 103 THR Chi-restraints excluded: chain e residue 107 THR Chi-restraints excluded: chain e residue 122 ARG Chi-restraints excluded: chain e residue 130 VAL Chi-restraints excluded: chain e residue 151 VAL Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 9 GLN Chi-restraints excluded: chain g residue 11 VAL Chi-restraints excluded: chain g residue 13 LEU Chi-restraints excluded: chain g residue 29 ASN Chi-restraints excluded: chain g residue 48 PHE Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 69 VAL Chi-restraints excluded: chain g residue 75 VAL Chi-restraints excluded: chain g residue 103 THR Chi-restraints excluded: chain g residue 129 ILE Chi-restraints excluded: chain g residue 140 ASN Chi-restraints excluded: chain i residue 4 ILE Chi-restraints excluded: chain i residue 9 GLN Chi-restraints excluded: chain i residue 11 VAL Chi-restraints excluded: chain i residue 13 LEU Chi-restraints excluded: chain i residue 29 ASN Chi-restraints excluded: chain i residue 48 PHE Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 69 VAL Chi-restraints excluded: chain i residue 75 VAL Chi-restraints excluded: chain i residue 122 ARG Chi-restraints excluded: chain i residue 140 ASN Chi-restraints excluded: chain k residue 9 GLN Chi-restraints excluded: chain k residue 29 ASN Chi-restraints excluded: chain k residue 48 PHE Chi-restraints excluded: chain k residue 60 VAL Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 75 VAL Chi-restraints excluded: chain k residue 103 THR Chi-restraints excluded: chain k residue 122 ARG Chi-restraints excluded: chain k residue 130 VAL Chi-restraints excluded: chain k residue 140 ASN Chi-restraints excluded: chain m residue 9 GLN Chi-restraints excluded: chain m residue 11 VAL Chi-restraints excluded: chain m residue 29 ASN Chi-restraints excluded: chain m residue 48 PHE Chi-restraints excluded: chain m residue 60 VAL Chi-restraints excluded: chain m residue 75 VAL Chi-restraints excluded: chain m residue 122 ARG Chi-restraints excluded: chain m residue 140 ASN Chi-restraints excluded: chain A residue 9 GLN Chi-restraints excluded: chain A residue 23 LEU Chi-restraints excluded: chain A residue 29 ASN Chi-restraints excluded: chain A residue 48 PHE Chi-restraints excluded: chain A residue 60 VAL Chi-restraints excluded: chain A residue 69 VAL Chi-restraints excluded: chain A residue 75 VAL Chi-restraints excluded: chain A residue 103 THR Chi-restraints excluded: chain A residue 122 ARG Chi-restraints excluded: chain o residue 9 GLN Chi-restraints excluded: chain o residue 11 VAL Chi-restraints excluded: chain o residue 29 ASN Chi-restraints excluded: chain o residue 48 PHE Chi-restraints excluded: chain o residue 60 VAL Chi-restraints excluded: chain o residue 75 VAL Chi-restraints excluded: chain o residue 103 THR Chi-restraints excluded: chain q residue 9 GLN Chi-restraints excluded: chain q residue 13 LEU Chi-restraints excluded: chain q residue 23 LEU Chi-restraints excluded: chain q residue 48 PHE Chi-restraints excluded: chain q residue 60 VAL Chi-restraints excluded: chain q residue 69 VAL Chi-restraints excluded: chain q residue 75 VAL Chi-restraints excluded: chain q residue 93 ILE Chi-restraints excluded: chain q residue 103 THR Chi-restraints excluded: chain q residue 140 ASN Chi-restraints excluded: chain q residue 153 THR Chi-restraints excluded: chain s residue 9 GLN Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 48 PHE Chi-restraints excluded: chain s residue 60 VAL Chi-restraints excluded: chain s residue 69 VAL Chi-restraints excluded: chain s residue 75 VAL Chi-restraints excluded: chain s residue 103 THR Chi-restraints excluded: chain s residue 122 ARG Chi-restraints excluded: chain s residue 140 ASN Chi-restraints excluded: chain u residue 4 ILE Chi-restraints excluded: chain u residue 9 GLN Chi-restraints excluded: chain u residue 11 VAL Chi-restraints excluded: chain u residue 13 LEU Chi-restraints excluded: chain u residue 23 LEU Chi-restraints excluded: chain u residue 29 ASN Chi-restraints excluded: chain u residue 48 PHE Chi-restraints excluded: chain u residue 60 VAL Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 75 VAL Chi-restraints excluded: chain u residue 122 ARG Chi-restraints excluded: chain u residue 140 ASN Chi-restraints excluded: chain w residue 9 GLN Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 29 ASN Chi-restraints excluded: chain w residue 48 PHE Chi-restraints excluded: chain w residue 60 VAL Chi-restraints excluded: chain w residue 75 VAL Chi-restraints excluded: chain w residue 122 ARG Chi-restraints excluded: chain w residue 140 ASN Chi-restraints excluded: chain w residue 153 THR Chi-restraints excluded: chain y residue 4 ILE Chi-restraints excluded: chain y residue 9 GLN Chi-restraints excluded: chain y residue 23 LEU Chi-restraints excluded: chain y residue 29 ASN Chi-restraints excluded: chain y residue 48 PHE Chi-restraints excluded: chain y residue 60 VAL Chi-restraints excluded: chain y residue 69 VAL Chi-restraints excluded: chain y residue 75 VAL Chi-restraints excluded: chain y residue 103 THR Chi-restraints excluded: chain y residue 122 ARG Chi-restraints excluded: chain y residue 153 THR Chi-restraints excluded: chain AA residue 9 GLN Chi-restraints excluded: chain AA residue 13 LEU Chi-restraints excluded: chain AA residue 23 LEU Chi-restraints excluded: chain AA residue 29 ASN Chi-restraints excluded: chain AA residue 48 PHE Chi-restraints excluded: chain AA residue 60 VAL Chi-restraints excluded: chain AA residue 75 VAL Chi-restraints excluded: chain AA residue 122 ARG Chi-restraints excluded: chain AA residue 140 ASN Chi-restraints excluded: chain AC residue 9 GLN Chi-restraints excluded: chain AC residue 29 ASN Chi-restraints excluded: chain AC residue 34 GLN Chi-restraints excluded: chain AC residue 48 PHE Chi-restraints excluded: chain AC residue 60 VAL Chi-restraints excluded: chain AC residue 75 VAL Chi-restraints excluded: chain AC residue 103 THR Chi-restraints excluded: chain AC residue 122 ARG Chi-restraints excluded: chain AE residue 4 ILE Chi-restraints excluded: chain AE residue 9 GLN Chi-restraints excluded: chain AE residue 11 VAL Chi-restraints excluded: chain AE residue 13 LEU Chi-restraints excluded: chain AE residue 24 ILE Chi-restraints excluded: chain AE residue 29 ASN Chi-restraints excluded: chain AE residue 48 PHE Chi-restraints excluded: chain AE residue 60 VAL Chi-restraints excluded: chain AE residue 69 VAL Chi-restraints excluded: chain AE residue 75 VAL Chi-restraints excluded: chain AE residue 122 ARG Chi-restraints excluded: chain AE residue 140 ASN Chi-restraints excluded: chain AG residue 9 GLN Chi-restraints excluded: chain AG residue 29 ASN Chi-restraints excluded: chain AG residue 48 PHE Chi-restraints excluded: chain AG residue 60 VAL Chi-restraints excluded: chain AG residue 75 VAL Chi-restraints excluded: chain AG residue 103 THR Chi-restraints excluded: chain AG residue 122 ARG Chi-restraints excluded: chain AG residue 140 ASN Chi-restraints excluded: chain AG residue 151 VAL Chi-restraints excluded: chain AI residue 9 GLN Chi-restraints excluded: chain AI residue 29 ASN Chi-restraints excluded: chain AI residue 48 PHE Chi-restraints excluded: chain AI residue 60 VAL Chi-restraints excluded: chain AI residue 69 VAL Chi-restraints excluded: chain AI residue 103 THR Chi-restraints excluded: chain AI residue 122 ARG Chi-restraints excluded: chain AK residue 6 THR Chi-restraints excluded: chain AK residue 9 GLN Chi-restraints excluded: chain AK residue 13 LEU Chi-restraints excluded: chain AK residue 23 LEU Chi-restraints excluded: chain AK residue 34 GLN Chi-restraints excluded: chain AK residue 48 PHE Chi-restraints excluded: chain AK residue 60 VAL Chi-restraints excluded: chain AK residue 69 VAL Chi-restraints excluded: chain AK residue 75 VAL Chi-restraints excluded: chain AK residue 122 ARG Chi-restraints excluded: chain AK residue 140 ASN Chi-restraints excluded: chain AM residue 9 GLN Chi-restraints excluded: chain AM residue 11 VAL Chi-restraints excluded: chain AM residue 23 LEU Chi-restraints excluded: chain AM residue 24 ILE Chi-restraints excluded: chain AM residue 29 ASN Chi-restraints excluded: chain AM residue 48 PHE Chi-restraints excluded: chain AM residue 60 VAL Chi-restraints excluded: chain AM residue 75 VAL Chi-restraints excluded: chain AM residue 122 ARG Chi-restraints excluded: chain AO residue 9 GLN Chi-restraints excluded: chain AO residue 29 ASN Chi-restraints excluded: chain AO residue 48 PHE Chi-restraints excluded: chain AO residue 60 VAL Chi-restraints excluded: chain AO residue 75 VAL Chi-restraints excluded: chain AO residue 94 ILE Chi-restraints excluded: chain AO residue 103 THR Chi-restraints excluded: chain AO residue 122 ARG Chi-restraints excluded: chain AO residue 130 VAL Chi-restraints excluded: chain AQ residue 9 GLN Chi-restraints excluded: chain AQ residue 23 LEU Chi-restraints excluded: chain AQ residue 48 PHE Chi-restraints excluded: chain AQ residue 60 VAL Chi-restraints excluded: chain AQ residue 75 VAL Chi-restraints excluded: chain AQ residue 103 THR Chi-restraints excluded: chain AQ residue 122 ARG Chi-restraints excluded: chain AQ residue 140 ASN Chi-restraints excluded: chain AS residue 9 GLN Chi-restraints excluded: chain AS residue 48 PHE Chi-restraints excluded: chain AS residue 60 VAL Chi-restraints excluded: chain AS residue 75 VAL Chi-restraints excluded: chain AS residue 103 THR Chi-restraints excluded: chain AS residue 122 ARG Chi-restraints excluded: chain AS residue 130 VAL Chi-restraints excluded: chain AS residue 140 ASN Chi-restraints excluded: chain AU residue 9 GLN Chi-restraints excluded: chain AU residue 11 VAL Chi-restraints excluded: chain AU residue 13 LEU Chi-restraints excluded: chain AU residue 24 ILE Chi-restraints excluded: chain AU residue 29 ASN Chi-restraints excluded: chain AU residue 48 PHE Chi-restraints excluded: chain AU residue 60 VAL Chi-restraints excluded: chain AU residue 75 VAL Chi-restraints excluded: chain AU residue 122 ARG Chi-restraints excluded: chain AW residue 9 GLN Chi-restraints excluded: chain AW residue 11 VAL Chi-restraints excluded: chain AW residue 23 LEU Chi-restraints excluded: chain AW residue 34 GLN Chi-restraints excluded: chain AW residue 48 PHE Chi-restraints excluded: chain AW residue 60 VAL Chi-restraints excluded: chain AW residue 75 VAL Chi-restraints excluded: chain AW residue 122 ARG Chi-restraints excluded: chain AW residue 140 ASN Chi-restraints excluded: chain AW residue 153 THR Chi-restraints excluded: chain AY residue 9 GLN Chi-restraints excluded: chain AY residue 11 VAL Chi-restraints excluded: chain AY residue 48 PHE Chi-restraints excluded: chain AY residue 60 VAL Chi-restraints excluded: chain AY residue 69 VAL Chi-restraints excluded: chain AY residue 103 THR Chi-restraints excluded: chain AY residue 122 ARG Chi-restraints excluded: chain AY residue 140 ASN Chi-restraints excluded: chain AY residue 151 VAL Chi-restraints excluded: chain A0 residue 4 ILE Chi-restraints excluded: chain A0 residue 9 GLN Chi-restraints excluded: chain A0 residue 11 VAL Chi-restraints excluded: chain A0 residue 13 LEU Chi-restraints excluded: chain A0 residue 29 ASN Chi-restraints excluded: chain A0 residue 48 PHE Chi-restraints excluded: chain A0 residue 60 VAL Chi-restraints excluded: chain A0 residue 75 VAL Chi-restraints excluded: chain A0 residue 140 ASN Chi-restraints excluded: chain A2 residue 9 GLN Chi-restraints excluded: chain A2 residue 11 VAL Chi-restraints excluded: chain A2 residue 23 LEU Chi-restraints excluded: chain A2 residue 29 ASN Chi-restraints excluded: chain A2 residue 48 PHE Chi-restraints excluded: chain A2 residue 60 VAL Chi-restraints excluded: chain A2 residue 75 VAL Chi-restraints excluded: chain A2 residue 122 ARG Chi-restraints excluded: chain A2 residue 140 ASN Chi-restraints excluded: chain A4 residue 4 ILE Chi-restraints excluded: chain A4 residue 9 GLN Chi-restraints excluded: chain A4 residue 11 VAL Chi-restraints excluded: chain A4 residue 13 LEU Chi-restraints excluded: chain A4 residue 29 ASN Chi-restraints excluded: chain A4 residue 48 PHE Chi-restraints excluded: chain A4 residue 60 VAL Chi-restraints excluded: chain A4 residue 75 VAL Chi-restraints excluded: chain A4 residue 103 THR Chi-restraints excluded: chain A4 residue 122 ARG Chi-restraints excluded: chain A4 residue 140 ASN Chi-restraints excluded: chain A6 residue 9 GLN Chi-restraints excluded: chain A6 residue 29 ASN Chi-restraints excluded: chain A6 residue 33 ASN Chi-restraints excluded: chain A6 residue 34 GLN Chi-restraints excluded: chain A6 residue 48 PHE Chi-restraints excluded: chain A6 residue 60 VAL Chi-restraints excluded: chain A6 residue 75 VAL Chi-restraints excluded: chain A6 residue 140 ASN Chi-restraints excluded: chain A8 residue 9 GLN Chi-restraints excluded: chain A8 residue 23 LEU Chi-restraints excluded: chain A8 residue 24 ILE Chi-restraints excluded: chain A8 residue 29 ASN Chi-restraints excluded: chain A8 residue 48 PHE Chi-restraints excluded: chain A8 residue 60 VAL Chi-restraints excluded: chain A8 residue 69 VAL Chi-restraints excluded: chain A8 residue 75 VAL Chi-restraints excluded: chain A8 residue 103 THR Chi-restraints excluded: chain A8 residue 107 THR Chi-restraints excluded: chain A8 residue 122 ARG Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 735 random chunks: chunk 660 optimal weight: 0.9990 chunk 502 optimal weight: 4.9990 chunk 347 optimal weight: 10.0000 chunk 74 optimal weight: 10.0000 chunk 319 optimal weight: 3.9990 chunk 449 optimal weight: 0.6980 chunk 671 optimal weight: 2.9990 chunk 710 optimal weight: 1.9990 chunk 350 optimal weight: 0.6980 chunk 636 optimal weight: 0.7980 chunk 191 optimal weight: 0.9980 overall best weight: 0.8382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 33 ASN B 57 GLN D 33 ASN D 57 GLN ** D 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 33 ASN J 33 ASN ** J 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 47 GLN J 57 GLN ** J 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 33 ASN N 57 GLN ** N 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 33 ASN ** P 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 57 GLN ** P 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 33 ASN U 33 ASN ** U 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 39 GLN A U 57 GLN W 33 ASN ** W 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 57 GLN ** W 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 33 ASN 0 33 ASN ** 0 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 57 GLN ** 2 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 33 ASN ** 6 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 33 ASN 8 57 GLN ** 8 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 33 ASN ** a 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 39 GLN A c 33 ASN ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 33 ASN ** e 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 57 GLN ** e 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 33 ASN ** g 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 33 ASN k 33 ASN ** k 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 33 ASN m 34 GLN ** m 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 33 ASN A 38 GLN A 57 GLN o 33 ASN ** o 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 33 ASN ** q 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 57 GLN ** q 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 33 ASN ** s 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 33 ASN ** u 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 57 GLN w 33 ASN ** w 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 33 ASN ** y 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 33 ASN ** AA 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 33 ASN ** AC 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 29 ASN AE 33 ASN AE 57 GLN AG 29 ASN ** AG 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 38 GLN ** AG 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 29 ASN AI 33 ASN ** AI 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 33 ASN ** AK 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 57 GLN AM 29 ASN ** AM 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 57 GLN AO 29 ASN AO 33 ASN ** AO 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 29 ASN AU 33 ASN ** AU 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 57 GLN ** AW 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 57 GLN ** AY 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 29 ASN A0 33 ASN ** A0 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 57 GLN ** A0 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 29 ASN ** A2 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 29 ASN A4 33 ASN ** A4 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 57 GLN A6 29 ASN A6 33 ASN ** A6 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 57 GLN ** A6 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A8 29 ASN A8 57 GLN Total number of N/Q/H flips: 76 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7706 moved from start: 0.6014 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 64484 Z= 0.190 Angle : 0.767 12.749 88788 Z= 0.369 Chirality : 0.044 0.243 10535 Planarity : 0.007 0.074 11123 Dihedral : 18.376 162.657 10704 Min Nonbonded Distance : 2.191 Molprobity Statistics. All-atom Clashscore : 17.62 Ramachandran Plot: Outliers : 1.31 % Allowed : 8.68 % Favored : 90.01 % Rotamer: Outliers : 7.43 % Allowed : 21.64 % Favored : 70.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.60 (0.08), residues: 7644 helix: -2.17 (0.06), residues: 4214 sheet: None (None), residues: 0 loop : -2.60 (0.10), residues: 3430 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP J 152 PHE 0.021 0.001 PHEAW 35 TYR 0.006 0.001 TYR B 139 ARG 0.005 0.001 ARGAM 90 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1507 residues out of total 6566 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 446 poor density : 1061 time to evaluate : 5.249 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: B 9 GLN cc_start: 0.7159 (OUTLIER) cc_final: 0.6127 (mp10) REVERT: B 23 LEU cc_start: 0.8204 (OUTLIER) cc_final: 0.7569 (tt) REVERT: B 33 ASN cc_start: 0.7792 (OUTLIER) cc_final: 0.7524 (t0) REVERT: B 45 GLN cc_start: 0.7702 (tm-30) cc_final: 0.6859 (tm-30) REVERT: B 48 PHE cc_start: 0.8066 (OUTLIER) cc_final: 0.7273 (t80) REVERT: B 50 GLU cc_start: 0.8576 (tp30) cc_final: 0.8117 (tp30) REVERT: B 150 LEU cc_start: 0.6320 (mt) cc_final: 0.5634 (mm) REVERT: D 9 GLN cc_start: 0.7286 (OUTLIER) cc_final: 0.6024 (mp10) REVERT: D 33 ASN cc_start: 0.7775 (OUTLIER) cc_final: 0.7237 (t0) REVERT: D 48 PHE cc_start: 0.7983 (OUTLIER) cc_final: 0.7321 (t80) REVERT: D 90 ARG cc_start: 0.7155 (mtp85) cc_final: 0.6796 (mtp85) REVERT: D 122 ARG cc_start: 0.8487 (OUTLIER) cc_final: 0.7990 (mmm-85) REVERT: F 45 GLN cc_start: 0.7786 (tm-30) cc_final: 0.7287 (tp40) REVERT: F 91 ASN cc_start: 0.6883 (m-40) cc_final: 0.6656 (m-40) REVERT: F 122 ARG cc_start: 0.8399 (OUTLIER) cc_final: 0.7977 (mmt-90) REVERT: H 9 GLN cc_start: 0.7387 (OUTLIER) cc_final: 0.6588 (mp10) REVERT: H 23 LEU cc_start: 0.8035 (OUTLIER) cc_final: 0.7655 (tt) REVERT: H 33 ASN cc_start: 0.7838 (OUTLIER) cc_final: 0.7617 (t0) REVERT: H 47 GLN cc_start: 0.8224 (pt0) cc_final: 0.7970 (pt0) REVERT: H 48 PHE cc_start: 0.7987 (OUTLIER) cc_final: 0.7203 (t80) REVERT: H 122 ARG cc_start: 0.8477 (OUTLIER) cc_final: 0.8017 (mmm-85) REVERT: H 151 VAL cc_start: 0.7632 (m) cc_final: 0.7356 (t) REVERT: J 33 ASN cc_start: 0.7818 (OUTLIER) cc_final: 0.7214 (t0) REVERT: J 34 GLN cc_start: 0.7551 (OUTLIER) cc_final: 0.6988 (tp-100) REVERT: J 122 ARG cc_start: 0.8462 (OUTLIER) cc_final: 0.7965 (mmm-85) REVERT: L 4 ILE cc_start: 0.7550 (mt) cc_final: 0.7283 (mm) REVERT: L 9 GLN cc_start: 0.7310 (OUTLIER) cc_final: 0.5990 (mp10) REVERT: L 24 ILE cc_start: 0.8321 (tp) cc_final: 0.8081 (mt) REVERT: L 122 ARG cc_start: 0.8411 (OUTLIER) cc_final: 0.7826 (mmt-90) REVERT: N 9 GLN cc_start: 0.7413 (OUTLIER) cc_final: 0.6045 (mp10) REVERT: N 33 ASN cc_start: 0.7962 (OUTLIER) cc_final: 0.7494 (t0) REVERT: N 34 GLN cc_start: 0.7550 (OUTLIER) cc_final: 0.7193 (mp10) REVERT: N 48 PHE cc_start: 0.7885 (OUTLIER) cc_final: 0.7270 (t80) REVERT: N 129 ILE cc_start: 0.8408 (tt) cc_final: 0.8095 (pt) REVERT: P 9 GLN cc_start: 0.7040 (OUTLIER) cc_final: 0.5396 (mp10) REVERT: P 33 ASN cc_start: 0.7782 (OUTLIER) cc_final: 0.7129 (t0) REVERT: P 122 ARG cc_start: 0.8418 (OUTLIER) cc_final: 0.7960 (mmm-85) REVERT: P 150 LEU cc_start: 0.6093 (mp) cc_final: 0.5803 (mm) REVERT: S 33 ASN cc_start: 0.7666 (OUTLIER) cc_final: 0.7274 (t0) REVERT: S 48 PHE cc_start: 0.8077 (OUTLIER) cc_final: 0.7249 (t80) REVERT: U 9 GLN cc_start: 0.7073 (OUTLIER) cc_final: 0.5919 (mp10) REVERT: U 33 ASN cc_start: 0.7679 (OUTLIER) cc_final: 0.7132 (t0) REVERT: U 48 PHE cc_start: 0.8006 (OUTLIER) cc_final: 0.7448 (t80) REVERT: U 122 ARG cc_start: 0.8361 (OUTLIER) cc_final: 0.7770 (mmm-85) REVERT: U 150 LEU cc_start: 0.6531 (mp) cc_final: 0.5855 (mm) REVERT: W 4 ILE cc_start: 0.7274 (mt) cc_final: 0.7022 (mm) REVERT: W 9 GLN cc_start: 0.7284 (OUTLIER) cc_final: 0.5564 (mp10) REVERT: W 23 LEU cc_start: 0.8399 (OUTLIER) cc_final: 0.8179 (tp) REVERT: W 33 ASN cc_start: 0.7861 (OUTLIER) cc_final: 0.7457 (t0) REVERT: W 151 VAL cc_start: 0.7111 (m) cc_final: 0.6757 (t) REVERT: Y 29 ASN cc_start: 0.7432 (OUTLIER) cc_final: 0.7184 (t0) REVERT: Y 33 ASN cc_start: 0.7845 (OUTLIER) cc_final: 0.7564 (t0) REVERT: Y 48 PHE cc_start: 0.7950 (OUTLIER) cc_final: 0.7365 (t80) REVERT: Y 101 ASN cc_start: 0.3641 (t0) cc_final: 0.3416 (t0) REVERT: Y 122 ARG cc_start: 0.8450 (OUTLIER) cc_final: 0.7912 (mmt-90) REVERT: Y 151 VAL cc_start: 0.7526 (m) cc_final: 0.7127 (t) REVERT: 0 4 ILE cc_start: 0.7493 (mt) cc_final: 0.7249 (mm) REVERT: 0 9 GLN cc_start: 0.7323 (OUTLIER) cc_final: 0.5848 (mp10) REVERT: 0 33 ASN cc_start: 0.7643 (OUTLIER) cc_final: 0.7017 (t0) REVERT: 0 55 SER cc_start: 0.8321 (t) cc_final: 0.8034 (m) REVERT: 0 150 LEU cc_start: 0.6119 (mp) cc_final: 0.5751 (mm) REVERT: 2 9 GLN cc_start: 0.7391 (OUTLIER) cc_final: 0.6430 (mp10) REVERT: 2 23 LEU cc_start: 0.8412 (OUTLIER) cc_final: 0.8197 (tp) REVERT: 2 45 GLN cc_start: 0.7776 (tm-30) cc_final: 0.7457 (tt0) REVERT: 2 93 ILE cc_start: 0.7501 (OUTLIER) cc_final: 0.7144 (mm) REVERT: 2 122 ARG cc_start: 0.8448 (OUTLIER) cc_final: 0.7980 (mmt-90) REVERT: 4 9 GLN cc_start: 0.7327 (OUTLIER) cc_final: 0.5873 (mp10) REVERT: 4 34 GLN cc_start: 0.7607 (OUTLIER) cc_final: 0.7223 (mp10) REVERT: 4 45 GLN cc_start: 0.7711 (tm-30) cc_final: 0.7510 (tp40) REVERT: 4 48 PHE cc_start: 0.7881 (OUTLIER) cc_final: 0.7264 (t80) REVERT: 4 122 ARG cc_start: 0.8454 (OUTLIER) cc_final: 0.8107 (mmt-90) REVERT: 6 33 ASN cc_start: 0.7763 (OUTLIER) cc_final: 0.7336 (t0) REVERT: 6 34 GLN cc_start: 0.7513 (OUTLIER) cc_final: 0.7185 (tp40) REVERT: 6 45 GLN cc_start: 0.7705 (tm-30) cc_final: 0.7077 (tp40) REVERT: 6 50 GLU cc_start: 0.8270 (tp30) cc_final: 0.8068 (tp30) REVERT: 6 55 SER cc_start: 0.8312 (t) cc_final: 0.8103 (m) REVERT: 6 122 ARG cc_start: 0.8459 (OUTLIER) cc_final: 0.7925 (mmt-90) REVERT: 6 151 VAL cc_start: 0.7362 (m) cc_final: 0.6993 (t) REVERT: 8 9 GLN cc_start: 0.7274 (OUTLIER) cc_final: 0.5707 (mp10) REVERT: 8 29 ASN cc_start: 0.7651 (OUTLIER) cc_final: 0.7430 (t0) REVERT: 8 33 ASN cc_start: 0.7652 (OUTLIER) cc_final: 0.7292 (t0) REVERT: 8 48 PHE cc_start: 0.7924 (OUTLIER) cc_final: 0.7482 (t80) REVERT: 8 50 GLU cc_start: 0.8497 (tp30) cc_final: 0.8058 (tp30) REVERT: 8 92 ARG cc_start: 0.7649 (OUTLIER) cc_final: 0.7226 (tpt170) REVERT: 8 101 ASN cc_start: 0.3778 (t0) cc_final: 0.3549 (t0) REVERT: 8 129 ILE cc_start: 0.8471 (tt) cc_final: 0.8217 (pt) REVERT: a 9 GLN cc_start: 0.6950 (OUTLIER) cc_final: 0.5712 (mp10) REVERT: a 33 ASN cc_start: 0.7809 (OUTLIER) cc_final: 0.7156 (t0) REVERT: a 48 PHE cc_start: 0.8048 (OUTLIER) cc_final: 0.7290 (t80) REVERT: a 90 ARG cc_start: 0.7438 (mtp85) cc_final: 0.7073 (mtp85) REVERT: a 101 ASN cc_start: 0.3756 (t0) cc_final: 0.3549 (t0) REVERT: a 151 VAL cc_start: 0.7396 (m) cc_final: 0.7101 (t) REVERT: c 4 ILE cc_start: 0.7338 (mt) cc_final: 0.7036 (mm) REVERT: c 33 ASN cc_start: 0.7764 (OUTLIER) cc_final: 0.7332 (t0) REVERT: c 34 GLN cc_start: 0.7345 (OUTLIER) cc_final: 0.6556 (tp40) REVERT: c 45 GLN cc_start: 0.7732 (tm-30) cc_final: 0.7402 (tp40) REVERT: c 90 ARG cc_start: 0.7298 (mtp-110) cc_final: 0.6890 (mtp85) REVERT: c 150 LEU cc_start: 0.6502 (mp) cc_final: 0.6301 (mp) REVERT: e 33 ASN cc_start: 0.7779 (OUTLIER) cc_final: 0.7113 (t0) REVERT: e 90 ARG cc_start: 0.7501 (mtp-110) cc_final: 0.7257 (mtp180) REVERT: e 122 ARG cc_start: 0.8451 (OUTLIER) cc_final: 0.7794 (mmm-85) REVERT: e 150 LEU cc_start: 0.6894 (mp) cc_final: 0.6690 (mp) REVERT: g 33 ASN cc_start: 0.7529 (OUTLIER) cc_final: 0.6968 (t0) REVERT: g 48 PHE cc_start: 0.7968 (OUTLIER) cc_final: 0.7371 (t80) REVERT: g 90 ARG cc_start: 0.7485 (mtp-110) cc_final: 0.7011 (mtp85) REVERT: i 33 ASN cc_start: 0.7582 (OUTLIER) cc_final: 0.7313 (t0) REVERT: i 48 PHE cc_start: 0.7981 (OUTLIER) cc_final: 0.7125 (t80) REVERT: i 122 ARG cc_start: 0.8419 (OUTLIER) cc_final: 0.7992 (mmm-85) REVERT: i 151 VAL cc_start: 0.7427 (m) cc_final: 0.7119 (t) REVERT: k 24 ILE cc_start: 0.8334 (tp) cc_final: 0.8124 (mt) REVERT: k 33 ASN cc_start: 0.7784 (OUTLIER) cc_final: 0.7200 (t0) REVERT: k 46 ARG cc_start: 0.7462 (ttm170) cc_final: 0.6951 (mtt180) REVERT: k 101 ASN cc_start: 0.3862 (t0) cc_final: 0.3449 (t0) REVERT: k 122 ARG cc_start: 0.8435 (OUTLIER) cc_final: 0.8021 (mmm-85) REVERT: k 136 THR cc_start: 0.7560 (t) cc_final: 0.7356 (p) REVERT: k 150 LEU cc_start: 0.6267 (mp) cc_final: 0.5786 (mm) REVERT: k 151 VAL cc_start: 0.7394 (m) cc_final: 0.7127 (t) REVERT: m 9 GLN cc_start: 0.7032 (OUTLIER) cc_final: 0.5495 (mp10) REVERT: m 33 ASN cc_start: 0.7572 (OUTLIER) cc_final: 0.7127 (t0) REVERT: m 34 GLN cc_start: 0.7306 (OUTLIER) cc_final: 0.6654 (tp-100) REVERT: m 55 SER cc_start: 0.8342 (t) cc_final: 0.8068 (m) REVERT: m 122 ARG cc_start: 0.8428 (OUTLIER) cc_final: 0.8047 (mmm-85) REVERT: m 151 VAL cc_start: 0.7355 (m) cc_final: 0.7085 (t) REVERT: A 33 ASN cc_start: 0.7535 (OUTLIER) cc_final: 0.6942 (t0) REVERT: A 45 GLN cc_start: 0.7629 (tm-30) cc_final: 0.7293 (tp40) REVERT: A 50 GLU cc_start: 0.8393 (tp30) cc_final: 0.8189 (tp30) REVERT: A 122 ARG cc_start: 0.8481 (OUTLIER) cc_final: 0.7990 (mmm-85) REVERT: A 151 VAL cc_start: 0.7291 (m) cc_final: 0.7074 (t) REVERT: o 4 ILE cc_start: 0.7464 (mt) cc_final: 0.7239 (mm) REVERT: o 33 ASN cc_start: 0.7831 (OUTLIER) cc_final: 0.7415 (t0) REVERT: o 55 SER cc_start: 0.8349 (t) cc_final: 0.8103 (m) REVERT: o 150 LEU cc_start: 0.6291 (mp) cc_final: 0.6077 (mm) REVERT: o 151 VAL cc_start: 0.7383 (m) cc_final: 0.7033 (t) REVERT: q 33 ASN cc_start: 0.7749 (OUTLIER) cc_final: 0.7234 (t0) REVERT: q 151 VAL cc_start: 0.7244 (m) cc_final: 0.6993 (t) REVERT: s 9 GLN cc_start: 0.7402 (OUTLIER) cc_final: 0.5879 (mp10) REVERT: s 33 ASN cc_start: 0.7706 (OUTLIER) cc_final: 0.7184 (t0) REVERT: s 34 GLN cc_start: 0.7615 (OUTLIER) cc_final: 0.6937 (mp10) REVERT: s 101 ASN cc_start: 0.4090 (t0) cc_final: 0.3858 (t0) REVERT: s 122 ARG cc_start: 0.8602 (OUTLIER) cc_final: 0.8156 (mmm-85) REVERT: s 150 LEU cc_start: 0.6292 (mp) cc_final: 0.5734 (mm) REVERT: u 9 GLN cc_start: 0.7284 (OUTLIER) cc_final: 0.5967 (mp10) REVERT: u 23 LEU cc_start: 0.8116 (OUTLIER) cc_final: 0.7908 (tt) REVERT: u 33 ASN cc_start: 0.7659 (OUTLIER) cc_final: 0.6786 (t0) REVERT: u 48 PHE cc_start: 0.7941 (OUTLIER) cc_final: 0.7418 (t80) REVERT: u 90 ARG cc_start: 0.7473 (mtp-110) cc_final: 0.7161 (mtp85) REVERT: u 122 ARG cc_start: 0.8489 (OUTLIER) cc_final: 0.7886 (mmm-85) REVERT: w 9 GLN cc_start: 0.7210 (OUTLIER) cc_final: 0.6371 (mp10) REVERT: w 29 ASN cc_start: 0.7247 (OUTLIER) cc_final: 0.7039 (t0) REVERT: w 33 ASN cc_start: 0.7583 (OUTLIER) cc_final: 0.7369 (t0) REVERT: w 50 GLU cc_start: 0.8419 (tp30) cc_final: 0.8119 (tp30) REVERT: w 122 ARG cc_start: 0.8491 (OUTLIER) cc_final: 0.8002 (mmm-85) REVERT: y 6 THR cc_start: 0.6437 (m) cc_final: 0.5565 (m) REVERT: y 9 GLN cc_start: 0.6958 (OUTLIER) cc_final: 0.5743 (mp10) REVERT: y 33 ASN cc_start: 0.7862 (OUTLIER) cc_final: 0.7295 (t0) REVERT: y 48 PHE cc_start: 0.7974 (OUTLIER) cc_final: 0.7139 (t80) REVERT: y 122 ARG cc_start: 0.8502 (OUTLIER) cc_final: 0.7903 (mmm-85) REVERT: y 151 VAL cc_start: 0.7494 (m) cc_final: 0.7176 (t) REVERT: AA 9 GLN cc_start: 0.7308 (OUTLIER) cc_final: 0.6204 (mp10) REVERT: AA 33 ASN cc_start: 0.7729 (OUTLIER) cc_final: 0.7251 (t0) REVERT: AA 44 VAL cc_start: 0.8216 (t) cc_final: 0.7955 (t) REVERT: AA 90 ARG cc_start: 0.7384 (mtp-110) cc_final: 0.7053 (mtp180) REVERT: AA 122 ARG cc_start: 0.8423 (OUTLIER) cc_final: 0.7863 (mmm-85) REVERT: AC 33 ASN cc_start: 0.7573 (OUTLIER) cc_final: 0.7333 (t0) REVERT: AC 34 GLN cc_start: 0.7390 (OUTLIER) cc_final: 0.7023 (mp-120) REVERT: AC 46 ARG cc_start: 0.7329 (ttm-80) cc_final: 0.6688 (mtm-85) REVERT: AC 48 PHE cc_start: 0.8173 (OUTLIER) cc_final: 0.7427 (t80) REVERT: AC 122 ARG cc_start: 0.8513 (OUTLIER) cc_final: 0.7911 (mmm-85) REVERT: AC 150 LEU cc_start: 0.6090 (mp) cc_final: 0.5654 (mm) REVERT: AE 9 GLN cc_start: 0.7142 (OUTLIER) cc_final: 0.5901 (mp10) REVERT: AE 33 ASN cc_start: 0.7754 (OUTLIER) cc_final: 0.7120 (t0) REVERT: AE 48 PHE cc_start: 0.7829 (OUTLIER) cc_final: 0.7047 (t80) REVERT: AE 55 SER cc_start: 0.8268 (t) cc_final: 0.7994 (m) REVERT: AE 150 LEU cc_start: 0.6108 (mp) cc_final: 0.5838 (mm) REVERT: AG 48 PHE cc_start: 0.7936 (OUTLIER) cc_final: 0.7394 (t80) REVERT: AG 122 ARG cc_start: 0.8431 (OUTLIER) cc_final: 0.7979 (mmt-90) REVERT: AG 151 VAL cc_start: 0.7288 (OUTLIER) cc_final: 0.6961 (t) REVERT: AI 33 ASN cc_start: 0.7547 (OUTLIER) cc_final: 0.7282 (t0) REVERT: AI 48 PHE cc_start: 0.7962 (OUTLIER) cc_final: 0.7591 (t80) REVERT: AI 122 ARG cc_start: 0.8506 (OUTLIER) cc_final: 0.7993 (mmm160) REVERT: AK 23 LEU cc_start: 0.8299 (OUTLIER) cc_final: 0.8017 (tp) REVERT: AK 33 ASN cc_start: 0.7572 (OUTLIER) cc_final: 0.7111 (t0) REVERT: AK 34 GLN cc_start: 0.7600 (OUTLIER) cc_final: 0.7098 (tp40) REVERT: AK 48 PHE cc_start: 0.8069 (OUTLIER) cc_final: 0.7412 (t80) REVERT: AK 122 ARG cc_start: 0.8428 (OUTLIER) cc_final: 0.7939 (mmm-85) REVERT: AM 6 THR cc_start: 0.6991 (m) cc_final: 0.5642 (m) REVERT: AM 9 GLN cc_start: 0.7144 (OUTLIER) cc_final: 0.5748 (mp10) REVERT: AM 23 LEU cc_start: 0.8152 (OUTLIER) cc_final: 0.7684 (tt) REVERT: AM 45 GLN cc_start: 0.7615 (tm-30) cc_final: 0.7382 (tp-100) REVERT: AM 48 PHE cc_start: 0.8083 (OUTLIER) cc_final: 0.7341 (t80) REVERT: AM 55 SER cc_start: 0.8607 (t) cc_final: 0.8315 (m) REVERT: AM 101 ASN cc_start: 0.3760 (t0) cc_final: 0.3524 (t0) REVERT: AM 122 ARG cc_start: 0.8430 (OUTLIER) cc_final: 0.7939 (mmm-85) REVERT: AO 24 ILE cc_start: 0.8280 (tp) cc_final: 0.8019 (mt) REVERT: AO 33 ASN cc_start: 0.7650 (OUTLIER) cc_final: 0.7102 (t0) REVERT: AO 48 PHE cc_start: 0.7928 (OUTLIER) cc_final: 0.7495 (t80) REVERT: AO 57 GLN cc_start: 0.7949 (mt0) cc_final: 0.7666 (mm-40) REVERT: AO 90 ARG cc_start: 0.7759 (mtp-110) cc_final: 0.7531 (mtp180) REVERT: AO 122 ARG cc_start: 0.8482 (OUTLIER) cc_final: 0.8018 (mmm-85) REVERT: AO 151 VAL cc_start: 0.7356 (m) cc_final: 0.7031 (t) REVERT: AQ 48 PHE cc_start: 0.8107 (OUTLIER) cc_final: 0.7553 (t80) REVERT: AQ 122 ARG cc_start: 0.8471 (OUTLIER) cc_final: 0.8098 (mmm-85) REVERT: AS 34 GLN cc_start: 0.7684 (OUTLIER) cc_final: 0.7221 (mp10) REVERT: AS 48 PHE cc_start: 0.8051 (OUTLIER) cc_final: 0.7260 (t80) REVERT: AS 50 GLU cc_start: 0.8473 (tp30) cc_final: 0.8094 (tp30) REVERT: AS 101 ASN cc_start: 0.3513 (t0) cc_final: 0.3265 (t0) REVERT: AS 122 ARG cc_start: 0.8495 (OUTLIER) cc_final: 0.8017 (mmm-85) REVERT: AU 33 ASN cc_start: 0.7533 (OUTLIER) cc_final: 0.6695 (t0) REVERT: AU 48 PHE cc_start: 0.7921 (OUTLIER) cc_final: 0.7582 (t80) REVERT: AU 139 TYR cc_start: 0.8072 (m-80) cc_final: 0.7752 (m-10) REVERT: AU 150 LEU cc_start: 0.6466 (mp) cc_final: 0.5989 (mm) REVERT: AU 153 THR cc_start: 0.6927 (m) cc_final: 0.6712 (t) REVERT: AW 9 GLN cc_start: 0.7024 (OUTLIER) cc_final: 0.5760 (mp10) REVERT: AW 34 GLN cc_start: 0.7735 (OUTLIER) cc_final: 0.6469 (tp40) REVERT: AW 47 GLN cc_start: 0.8241 (pt0) cc_final: 0.7864 (pt0) REVERT: AW 48 PHE cc_start: 0.7973 (OUTLIER) cc_final: 0.7680 (t80) REVERT: AW 122 ARG cc_start: 0.8390 (OUTLIER) cc_final: 0.7436 (mmt90) REVERT: AW 150 LEU cc_start: 0.6486 (mp) cc_final: 0.6082 (mp) REVERT: AW 151 VAL cc_start: 0.7373 (t) cc_final: 0.7143 (t) REVERT: AY 9 GLN cc_start: 0.7335 (OUTLIER) cc_final: 0.6058 (mp10) REVERT: AY 48 PHE cc_start: 0.7792 (OUTLIER) cc_final: 0.7284 (t80) REVERT: AY 55 SER cc_start: 0.8204 (t) cc_final: 0.7881 (m) REVERT: AY 101 ASN cc_start: 0.4031 (t0) cc_final: 0.3800 (t0) REVERT: AY 122 ARG cc_start: 0.8432 (OUTLIER) cc_final: 0.7973 (mmm160) REVERT: AY 151 VAL cc_start: 0.7289 (OUTLIER) cc_final: 0.6992 (t) REVERT: A0 9 GLN cc_start: 0.7119 (OUTLIER) cc_final: 0.6153 (mp10) REVERT: A0 33 ASN cc_start: 0.7645 (OUTLIER) cc_final: 0.7371 (t0) REVERT: A0 45 GLN cc_start: 0.7742 (tm-30) cc_final: 0.7500 (tp40) REVERT: A0 48 PHE cc_start: 0.7973 (OUTLIER) cc_final: 0.7184 (t80) REVERT: A0 55 SER cc_start: 0.8459 (t) cc_final: 0.8085 (m) REVERT: A2 9 GLN cc_start: 0.7248 (OUTLIER) cc_final: 0.6039 (mp10) REVERT: A2 46 ARG cc_start: 0.7575 (ttm170) cc_final: 0.6487 (ttp-170) REVERT: A2 48 PHE cc_start: 0.8017 (OUTLIER) cc_final: 0.7712 (t80) REVERT: A2 57 GLN cc_start: 0.7745 (mt0) cc_final: 0.7508 (mm-40) REVERT: A2 122 ARG cc_start: 0.8394 (OUTLIER) cc_final: 0.7976 (mmm-85) REVERT: A4 33 ASN cc_start: 0.7734 (OUTLIER) cc_final: 0.7089 (t0) REVERT: A4 50 GLU cc_start: 0.8442 (tp30) cc_final: 0.8181 (tp30) REVERT: A4 122 ARG cc_start: 0.8491 (OUTLIER) cc_final: 0.7561 (mmt180) REVERT: A6 9 GLN cc_start: 0.6993 (OUTLIER) cc_final: 0.5620 (mp10) REVERT: A6 31 LEU cc_start: 0.7824 (OUTLIER) cc_final: 0.7617 (tt) REVERT: A6 34 GLN cc_start: 0.7555 (OUTLIER) cc_final: 0.6631 (tp40) REVERT: A6 45 GLN cc_start: 0.7778 (tm-30) cc_final: 0.7554 (tp40) REVERT: A6 48 PHE cc_start: 0.8040 (OUTLIER) cc_final: 0.7347 (t80) REVERT: A6 50 GLU cc_start: 0.8433 (tp30) cc_final: 0.8180 (tp30) REVERT: A6 151 VAL cc_start: 0.7433 (m) cc_final: 0.7080 (t) REVERT: A8 9 GLN cc_start: 0.7013 (OUTLIER) cc_final: 0.5269 (mp10) REVERT: A8 45 GLN cc_start: 0.7428 (tm-30) cc_final: 0.7068 (tt0) REVERT: A8 48 PHE cc_start: 0.7843 (OUTLIER) cc_final: 0.7210 (t80) REVERT: A8 55 SER cc_start: 0.8179 (t) cc_final: 0.7861 (m) REVERT: A8 122 ARG cc_start: 0.8387 (OUTLIER) cc_final: 0.7721 (mmm-85) REVERT: A8 150 LEU cc_start: 0.6344 (mp) cc_final: 0.5982 (mm) REVERT: A8 151 VAL cc_start: 0.7244 (m) cc_final: 0.6958 (t) outliers start: 446 outliers final: 187 residues processed: 1417 average time/residue: 0.5875 time to fit residues: 1414.1514 Evaluate side-chains 1234 residues out of total 6566 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 341 poor density : 893 time to evaluate : 5.098 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 9 GLN Chi-restraints excluded: chain B residue 13 LEU Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 29 ASN Chi-restraints excluded: chain B residue 33 ASN Chi-restraints excluded: chain B residue 48 PHE Chi-restraints excluded: chain B residue 60 VAL Chi-restraints excluded: chain B residue 66 ASP Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 93 ILE Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain D residue 9 GLN Chi-restraints excluded: chain D residue 24 ILE Chi-restraints excluded: chain D residue 29 ASN Chi-restraints excluded: chain D residue 33 ASN Chi-restraints excluded: chain D residue 48 PHE Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 91 ASN Chi-restraints excluded: chain D residue 103 THR Chi-restraints excluded: chain D residue 122 ARG Chi-restraints excluded: chain F residue 9 GLN Chi-restraints excluded: chain F residue 23 LEU Chi-restraints excluded: chain F residue 29 ASN Chi-restraints excluded: chain F residue 75 VAL Chi-restraints excluded: chain F residue 103 THR Chi-restraints excluded: chain F residue 122 ARG Chi-restraints excluded: chain H residue 4 ILE Chi-restraints excluded: chain H residue 9 GLN Chi-restraints excluded: chain H residue 23 LEU Chi-restraints excluded: chain H residue 29 ASN Chi-restraints excluded: chain H residue 33 ASN Chi-restraints excluded: chain H residue 48 PHE Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 103 THR Chi-restraints excluded: chain H residue 122 ARG Chi-restraints excluded: chain H residue 130 VAL Chi-restraints excluded: chain H residue 140 ASN Chi-restraints excluded: chain J residue 9 GLN Chi-restraints excluded: chain J residue 13 LEU Chi-restraints excluded: chain J residue 23 LEU Chi-restraints excluded: chain J residue 29 ASN Chi-restraints excluded: chain J residue 33 ASN Chi-restraints excluded: chain J residue 34 GLN Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain J residue 122 ARG Chi-restraints excluded: chain J residue 140 ASN Chi-restraints excluded: chain L residue 9 GLN Chi-restraints excluded: chain L residue 75 VAL Chi-restraints excluded: chain L residue 122 ARG Chi-restraints excluded: chain L residue 140 ASN Chi-restraints excluded: chain N residue 9 GLN Chi-restraints excluded: chain N residue 29 ASN Chi-restraints excluded: chain N residue 33 ASN Chi-restraints excluded: chain N residue 34 GLN Chi-restraints excluded: chain N residue 48 PHE Chi-restraints excluded: chain N residue 75 VAL Chi-restraints excluded: chain N residue 103 THR Chi-restraints excluded: chain P residue 9 GLN Chi-restraints excluded: chain P residue 13 LEU Chi-restraints excluded: chain P residue 23 LEU Chi-restraints excluded: chain P residue 29 ASN Chi-restraints excluded: chain P residue 33 ASN Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 122 ARG Chi-restraints excluded: chain S residue 9 GLN Chi-restraints excluded: chain S residue 23 LEU Chi-restraints excluded: chain S residue 33 ASN Chi-restraints excluded: chain S residue 34 GLN Chi-restraints excluded: chain S residue 48 PHE Chi-restraints excluded: chain S residue 69 VAL Chi-restraints excluded: chain S residue 75 VAL Chi-restraints excluded: chain S residue 153 THR Chi-restraints excluded: chain U residue 9 GLN Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 33 ASN Chi-restraints excluded: chain U residue 48 PHE Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 103 THR Chi-restraints excluded: chain U residue 122 ARG Chi-restraints excluded: chain U residue 140 ASN Chi-restraints excluded: chain W residue 9 GLN Chi-restraints excluded: chain W residue 13 LEU Chi-restraints excluded: chain W residue 23 LEU Chi-restraints excluded: chain W residue 33 ASN Chi-restraints excluded: chain W residue 75 VAL Chi-restraints excluded: chain W residue 122 ARG Chi-restraints excluded: chain Y residue 9 GLN Chi-restraints excluded: chain Y residue 23 LEU Chi-restraints excluded: chain Y residue 29 ASN Chi-restraints excluded: chain Y residue 33 ASN Chi-restraints excluded: chain Y residue 48 PHE Chi-restraints excluded: chain Y residue 122 ARG Chi-restraints excluded: chain 0 residue 9 GLN Chi-restraints excluded: chain 0 residue 29 ASN Chi-restraints excluded: chain 0 residue 33 ASN Chi-restraints excluded: chain 0 residue 34 GLN Chi-restraints excluded: chain 0 residue 75 VAL Chi-restraints excluded: chain 0 residue 103 THR Chi-restraints excluded: chain 0 residue 122 ARG Chi-restraints excluded: chain 2 residue 4 ILE Chi-restraints excluded: chain 2 residue 9 GLN Chi-restraints excluded: chain 2 residue 23 LEU Chi-restraints excluded: chain 2 residue 75 VAL Chi-restraints excluded: chain 2 residue 93 ILE Chi-restraints excluded: chain 2 residue 122 ARG Chi-restraints excluded: chain 2 residue 140 ASN Chi-restraints excluded: chain 4 residue 9 GLN Chi-restraints excluded: chain 4 residue 34 GLN Chi-restraints excluded: chain 4 residue 48 PHE Chi-restraints excluded: chain 4 residue 75 VAL Chi-restraints excluded: chain 4 residue 103 THR Chi-restraints excluded: chain 4 residue 122 ARG Chi-restraints excluded: chain 4 residue 140 ASN Chi-restraints excluded: chain 6 residue 13 LEU Chi-restraints excluded: chain 6 residue 23 LEU Chi-restraints excluded: chain 6 residue 33 ASN Chi-restraints excluded: chain 6 residue 34 GLN Chi-restraints excluded: chain 6 residue 64 ASP Chi-restraints excluded: chain 6 residue 75 VAL Chi-restraints excluded: chain 6 residue 93 ILE Chi-restraints excluded: chain 6 residue 122 ARG Chi-restraints excluded: chain 8 residue 9 GLN Chi-restraints excluded: chain 8 residue 29 ASN Chi-restraints excluded: chain 8 residue 33 ASN Chi-restraints excluded: chain 8 residue 48 PHE Chi-restraints excluded: chain 8 residue 75 VAL Chi-restraints excluded: chain 8 residue 92 ARG Chi-restraints excluded: chain 8 residue 122 ARG Chi-restraints excluded: chain a residue 9 GLN Chi-restraints excluded: chain a residue 29 ASN Chi-restraints excluded: chain a residue 33 ASN Chi-restraints excluded: chain a residue 48 PHE Chi-restraints excluded: chain a residue 75 VAL Chi-restraints excluded: chain a residue 122 ARG Chi-restraints excluded: chain a residue 130 VAL Chi-restraints excluded: chain c residue 23 LEU Chi-restraints excluded: chain c residue 29 ASN Chi-restraints excluded: chain c residue 33 ASN Chi-restraints excluded: chain c residue 34 GLN Chi-restraints excluded: chain c residue 75 VAL Chi-restraints excluded: chain c residue 103 THR Chi-restraints excluded: chain c residue 130 VAL Chi-restraints excluded: chain c residue 153 THR Chi-restraints excluded: chain e residue 6 THR Chi-restraints excluded: chain e residue 9 GLN Chi-restraints excluded: chain e residue 29 ASN Chi-restraints excluded: chain e residue 33 ASN Chi-restraints excluded: chain e residue 75 VAL Chi-restraints excluded: chain e residue 103 THR Chi-restraints excluded: chain e residue 122 ARG Chi-restraints excluded: chain g residue 9 GLN Chi-restraints excluded: chain g residue 13 LEU Chi-restraints excluded: chain g residue 29 ASN Chi-restraints excluded: chain g residue 33 ASN Chi-restraints excluded: chain g residue 48 PHE Chi-restraints excluded: chain g residue 75 VAL Chi-restraints excluded: chain i residue 9 GLN Chi-restraints excluded: chain i residue 29 ASN Chi-restraints excluded: chain i residue 33 ASN Chi-restraints excluded: chain i residue 48 PHE Chi-restraints excluded: chain i residue 69 VAL Chi-restraints excluded: chain i residue 75 VAL Chi-restraints excluded: chain i residue 122 ARG Chi-restraints excluded: chain k residue 9 GLN Chi-restraints excluded: chain k residue 29 ASN Chi-restraints excluded: chain k residue 33 ASN Chi-restraints excluded: chain k residue 75 VAL Chi-restraints excluded: chain k residue 103 THR Chi-restraints excluded: chain k residue 122 ARG Chi-restraints excluded: chain k residue 130 VAL Chi-restraints excluded: chain m residue 9 GLN Chi-restraints excluded: chain m residue 29 ASN Chi-restraints excluded: chain m residue 33 ASN Chi-restraints excluded: chain m residue 34 GLN Chi-restraints excluded: chain m residue 75 VAL Chi-restraints excluded: chain m residue 122 ARG Chi-restraints excluded: chain m residue 130 VAL Chi-restraints excluded: chain A residue 9 GLN Chi-restraints excluded: chain A residue 23 LEU Chi-restraints excluded: chain A residue 29 ASN Chi-restraints excluded: chain A residue 33 ASN Chi-restraints excluded: chain A residue 75 VAL Chi-restraints excluded: chain A residue 122 ARG Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain o residue 9 GLN Chi-restraints excluded: chain o residue 29 ASN Chi-restraints excluded: chain o residue 33 ASN Chi-restraints excluded: chain o residue 75 VAL Chi-restraints excluded: chain o residue 103 THR Chi-restraints excluded: chain q residue 13 LEU Chi-restraints excluded: chain q residue 23 LEU Chi-restraints excluded: chain q residue 33 ASN Chi-restraints excluded: chain q residue 69 VAL Chi-restraints excluded: chain q residue 75 VAL Chi-restraints excluded: chain q residue 89 THR Chi-restraints excluded: chain q residue 153 THR Chi-restraints excluded: chain s residue 9 GLN Chi-restraints excluded: chain s residue 33 ASN Chi-restraints excluded: chain s residue 34 GLN Chi-restraints excluded: chain s residue 122 ARG Chi-restraints excluded: chain s residue 130 VAL Chi-restraints excluded: chain u residue 9 GLN Chi-restraints excluded: chain u residue 13 LEU Chi-restraints excluded: chain u residue 23 LEU Chi-restraints excluded: chain u residue 29 ASN Chi-restraints excluded: chain u residue 33 ASN Chi-restraints excluded: chain u residue 48 PHE Chi-restraints excluded: chain u residue 75 VAL Chi-restraints excluded: chain u residue 122 ARG Chi-restraints excluded: chain u residue 130 VAL Chi-restraints excluded: chain w residue 9 GLN Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 29 ASN Chi-restraints excluded: chain w residue 33 ASN Chi-restraints excluded: chain w residue 75 VAL Chi-restraints excluded: chain w residue 122 ARG Chi-restraints excluded: chain y residue 9 GLN Chi-restraints excluded: chain y residue 23 LEU Chi-restraints excluded: chain y residue 29 ASN Chi-restraints excluded: chain y residue 33 ASN Chi-restraints excluded: chain y residue 48 PHE Chi-restraints excluded: chain y residue 103 THR Chi-restraints excluded: chain y residue 122 ARG Chi-restraints excluded: chain y residue 153 THR Chi-restraints excluded: chain AA residue 9 GLN Chi-restraints excluded: chain AA residue 13 LEU Chi-restraints excluded: chain AA residue 23 LEU Chi-restraints excluded: chain AA residue 29 ASN Chi-restraints excluded: chain AA residue 33 ASN Chi-restraints excluded: chain AA residue 75 VAL Chi-restraints excluded: chain AA residue 122 ARG Chi-restraints excluded: chain AC residue 29 ASN Chi-restraints excluded: chain AC residue 33 ASN Chi-restraints excluded: chain AC residue 34 GLN Chi-restraints excluded: chain AC residue 48 PHE Chi-restraints excluded: chain AC residue 75 VAL Chi-restraints excluded: chain AC residue 122 ARG Chi-restraints excluded: chain AE residue 9 GLN Chi-restraints excluded: chain AE residue 29 ASN Chi-restraints excluded: chain AE residue 33 ASN Chi-restraints excluded: chain AE residue 48 PHE Chi-restraints excluded: chain AE residue 75 VAL Chi-restraints excluded: chain AE residue 103 THR Chi-restraints excluded: chain AE residue 122 ARG Chi-restraints excluded: chain AG residue 9 GLN Chi-restraints excluded: chain AG residue 29 ASN Chi-restraints excluded: chain AG residue 48 PHE Chi-restraints excluded: chain AG residue 75 VAL Chi-restraints excluded: chain AG residue 122 ARG Chi-restraints excluded: chain AG residue 151 VAL Chi-restraints excluded: chain AI residue 4 ILE Chi-restraints excluded: chain AI residue 9 GLN Chi-restraints excluded: chain AI residue 33 ASN Chi-restraints excluded: chain AI residue 34 GLN Chi-restraints excluded: chain AI residue 48 PHE Chi-restraints excluded: chain AI residue 69 VAL Chi-restraints excluded: chain AI residue 103 THR Chi-restraints excluded: chain AI residue 122 ARG Chi-restraints excluded: chain AI residue 140 ASN Chi-restraints excluded: chain AK residue 9 GLN Chi-restraints excluded: chain AK residue 13 LEU Chi-restraints excluded: chain AK residue 23 LEU Chi-restraints excluded: chain AK residue 33 ASN Chi-restraints excluded: chain AK residue 34 GLN Chi-restraints excluded: chain AK residue 48 PHE Chi-restraints excluded: chain AK residue 75 VAL Chi-restraints excluded: chain AK residue 103 THR Chi-restraints excluded: chain AK residue 122 ARG Chi-restraints excluded: chain AM residue 9 GLN Chi-restraints excluded: chain AM residue 23 LEU Chi-restraints excluded: chain AM residue 29 ASN Chi-restraints excluded: chain AM residue 48 PHE Chi-restraints excluded: chain AM residue 75 VAL Chi-restraints excluded: chain AM residue 122 ARG Chi-restraints excluded: chain AO residue 9 GLN Chi-restraints excluded: chain AO residue 33 ASN Chi-restraints excluded: chain AO residue 48 PHE Chi-restraints excluded: chain AO residue 75 VAL Chi-restraints excluded: chain AO residue 103 THR Chi-restraints excluded: chain AO residue 122 ARG Chi-restraints excluded: chain AQ residue 23 LEU Chi-restraints excluded: chain AQ residue 48 PHE Chi-restraints excluded: chain AQ residue 75 VAL Chi-restraints excluded: chain AQ residue 103 THR Chi-restraints excluded: chain AQ residue 122 ARG Chi-restraints excluded: chain AS residue 9 GLN Chi-restraints excluded: chain AS residue 34 GLN Chi-restraints excluded: chain AS residue 48 PHE Chi-restraints excluded: chain AS residue 75 VAL Chi-restraints excluded: chain AS residue 122 ARG Chi-restraints excluded: chain AS residue 130 VAL Chi-restraints excluded: chain AU residue 9 GLN Chi-restraints excluded: chain AU residue 29 ASN Chi-restraints excluded: chain AU residue 33 ASN Chi-restraints excluded: chain AU residue 48 PHE Chi-restraints excluded: chain AU residue 75 VAL Chi-restraints excluded: chain AW residue 9 GLN Chi-restraints excluded: chain AW residue 23 LEU Chi-restraints excluded: chain AW residue 34 GLN Chi-restraints excluded: chain AW residue 48 PHE Chi-restraints excluded: chain AW residue 75 VAL Chi-restraints excluded: chain AW residue 122 ARG Chi-restraints excluded: chain AW residue 140 ASN Chi-restraints excluded: chain AW residue 153 THR Chi-restraints excluded: chain AY residue 9 GLN Chi-restraints excluded: chain AY residue 48 PHE Chi-restraints excluded: chain AY residue 103 THR Chi-restraints excluded: chain AY residue 122 ARG Chi-restraints excluded: chain AY residue 151 VAL Chi-restraints excluded: chain A0 residue 9 GLN Chi-restraints excluded: chain A0 residue 13 LEU Chi-restraints excluded: chain A0 residue 29 ASN Chi-restraints excluded: chain A0 residue 33 ASN Chi-restraints excluded: chain A0 residue 48 PHE Chi-restraints excluded: chain A0 residue 75 VAL Chi-restraints excluded: chain A0 residue 130 VAL Chi-restraints excluded: chain A2 residue 9 GLN Chi-restraints excluded: chain A2 residue 23 LEU Chi-restraints excluded: chain A2 residue 48 PHE Chi-restraints excluded: chain A2 residue 75 VAL Chi-restraints excluded: chain A2 residue 103 THR Chi-restraints excluded: chain A2 residue 122 ARG Chi-restraints excluded: chain A4 residue 9 GLN Chi-restraints excluded: chain A4 residue 33 ASN Chi-restraints excluded: chain A4 residue 103 THR Chi-restraints excluded: chain A4 residue 122 ARG Chi-restraints excluded: chain A4 residue 130 VAL Chi-restraints excluded: chain A6 residue 9 GLN Chi-restraints excluded: chain A6 residue 29 ASN Chi-restraints excluded: chain A6 residue 31 LEU Chi-restraints excluded: chain A6 residue 34 GLN Chi-restraints excluded: chain A6 residue 48 PHE Chi-restraints excluded: chain A6 residue 75 VAL Chi-restraints excluded: chain A6 residue 89 THR Chi-restraints excluded: chain A6 residue 140 ASN Chi-restraints excluded: chain A8 residue 9 GLN Chi-restraints excluded: chain A8 residue 29 ASN Chi-restraints excluded: chain A8 residue 48 PHE Chi-restraints excluded: chain A8 residue 75 VAL Chi-restraints excluded: chain A8 residue 122 ARG Chi-restraints excluded: chain A8 residue 140 ASN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 735 random chunks: chunk 591 optimal weight: 10.0000 chunk 403 optimal weight: 9.9990 chunk 10 optimal weight: 7.9990 chunk 528 optimal weight: 7.9990 chunk 293 optimal weight: 10.0000 chunk 606 optimal weight: 3.9990 chunk 491 optimal weight: 1.9990 chunk 0 optimal weight: 10.0000 chunk 362 optimal weight: 6.9990 chunk 637 optimal weight: 7.9990 chunk 179 optimal weight: 6.9990 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 33 ASN D 33 ASN D 57 GLN ** D 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 33 ASN ** F 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 33 ASN J 33 ASN J 57 GLN J 73 ASN L 29 ASN L 33 ASN L 34 GLN ** L 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 33 ASN ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 57 GLN ** P 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 33 ASN U 33 ASN ** U 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 57 GLN ** U 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 33 ASN ** W 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 33 ASN 0 33 ASN ** 0 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 57 GLN ** 2 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 33 ASN 4 34 GLN 6 33 ASN ** 6 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 57 GLN ** 6 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 33 ASN 8 57 GLN a 33 ASN c 29 ASN c 33 ASN ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 33 ASN ** e 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 33 ASN ** g 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 57 GLN g 73 ASN ** i 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 33 ASN i 57 GLN k 33 ASN ** k 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 33 ASN m 34 GLN ** m 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 57 GLN A 33 ASN A 57 GLN o 33 ASN ** o 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 57 GLN q 33 ASN ** q 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 33 ASN u 57 GLN w 33 ASN ** w 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 33 ASN ** y 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 33 ASN ** AA 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 33 ASN AC 57 GLN ** AC 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 29 ASN AE 33 ASN AE 47 GLN AE 57 GLN ** AG 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 33 ASN ** AG 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 38 GLN AG 57 GLN ** AG 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 33 ASN ** AI 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 57 GLN ** AM 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 33 ASN AO 33 ASN AO 34 GLN ** AO 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 73 ASN AQ 33 ASN AQ 47 GLN ** AQ 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 33 ASN AU 57 GLN ** AW 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 33 ASN AY 57 GLN ** AY 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 33 ASN A0 34 GLN ** A0 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 57 GLN ** A0 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 33 ASN A4 34 GLN ** A4 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 57 GLN A6 29 ASN A6 33 ASN ** A6 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 57 GLN ** A6 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A8 29 ASN A8 33 ASN A8 57 GLN A8 73 ASN Total number of N/Q/H flips: 83 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7840 moved from start: 0.6174 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.056 64484 Z= 0.420 Angle : 0.895 11.314 88788 Z= 0.451 Chirality : 0.051 0.229 10535 Planarity : 0.008 0.076 11123 Dihedral : 18.956 174.175 10633 Min Nonbonded Distance : 2.057 Molprobity Statistics. All-atom Clashscore : 20.33 Ramachandran Plot: Outliers : 1.31 % Allowed : 11.46 % Favored : 87.23 % Rotamer: Outliers : 9.45 % Allowed : 21.08 % Favored : 69.46 % 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: -4.00 (0.08), residues: 7644 helix: -2.58 (0.06), residues: 4214 sheet: None (None), residues: 0 loop : -2.66 (0.10), residues: 3430 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.003 TRP H 17 PHE 0.022 0.003 PHEAU 10 TYR 0.012 0.001 TYRAK 70 ARG 0.007 0.001 ARG P 141 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1436 residues out of total 6566 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 581 poor density : 855 time to evaluate : 5.218 Fit side-chains REVERT: B 9 GLN cc_start: 0.7604 (OUTLIER) cc_final: 0.6578 (mp10) REVERT: B 23 LEU cc_start: 0.8306 (OUTLIER) cc_final: 0.7626 (tt) REVERT: B 33 ASN cc_start: 0.7615 (OUTLIER) cc_final: 0.6934 (t0) REVERT: B 50 GLU cc_start: 0.8646 (tp30) cc_final: 0.8395 (tp30) REVERT: B 139 TYR cc_start: 0.8215 (m-80) cc_final: 0.7904 (m-80) REVERT: D 9 GLN cc_start: 0.7748 (OUTLIER) cc_final: 0.6439 (mp10) REVERT: D 33 ASN cc_start: 0.7649 (OUTLIER) cc_final: 0.6925 (t0) REVERT: D 48 PHE cc_start: 0.8111 (OUTLIER) cc_final: 0.7538 (t80) REVERT: F 33 ASN cc_start: 0.7660 (OUTLIER) cc_final: 0.7233 (t0) REVERT: H 24 ILE cc_start: 0.8353 (tp) cc_final: 0.8029 (mt) REVERT: H 33 ASN cc_start: 0.7659 (OUTLIER) cc_final: 0.7038 (t0) REVERT: H 48 PHE cc_start: 0.7962 (OUTLIER) cc_final: 0.7180 (t80) REVERT: H 122 ARG cc_start: 0.8575 (OUTLIER) cc_final: 0.8089 (mmt-90) REVERT: J 9 GLN cc_start: 0.7694 (OUTLIER) cc_final: 0.6382 (mp10) REVERT: J 31 LEU cc_start: 0.8314 (OUTLIER) cc_final: 0.7982 (tt) REVERT: J 33 ASN cc_start: 0.7840 (OUTLIER) cc_final: 0.7136 (t0) REVERT: J 34 GLN cc_start: 0.7565 (OUTLIER) cc_final: 0.6675 (tp-100) REVERT: L 33 ASN cc_start: 0.7594 (OUTLIER) cc_final: 0.6917 (t0) REVERT: L 90 ARG cc_start: 0.7456 (mtp-110) cc_final: 0.7227 (mtp85) REVERT: N 33 ASN cc_start: 0.7849 (OUTLIER) cc_final: 0.6982 (t0) REVERT: N 34 GLN cc_start: 0.7737 (OUTLIER) cc_final: 0.7291 (mp10) REVERT: N 57 GLN cc_start: 0.7888 (mt0) cc_final: 0.7662 (mm-40) REVERT: N 129 ILE cc_start: 0.8334 (tt) cc_final: 0.8093 (pt) REVERT: P 9 GLN cc_start: 0.7775 (OUTLIER) cc_final: 0.6225 (mp10) REVERT: P 31 LEU cc_start: 0.8178 (OUTLIER) cc_final: 0.7966 (tt) REVERT: P 48 PHE cc_start: 0.8061 (OUTLIER) cc_final: 0.7245 (t80) REVERT: P 94 ILE cc_start: 0.7287 (OUTLIER) cc_final: 0.7043 (mm) REVERT: P 150 LEU cc_start: 0.6265 (OUTLIER) cc_final: 0.5731 (mm) REVERT: S 31 LEU cc_start: 0.8436 (OUTLIER) cc_final: 0.7999 (tt) REVERT: S 33 ASN cc_start: 0.7640 (OUTLIER) cc_final: 0.7199 (t0) REVERT: S 34 GLN cc_start: 0.7636 (OUTLIER) cc_final: 0.7351 (mp10) REVERT: S 48 PHE cc_start: 0.8108 (OUTLIER) cc_final: 0.7411 (t80) REVERT: S 50 GLU cc_start: 0.8600 (tp30) cc_final: 0.8317 (tp30) REVERT: U 9 GLN cc_start: 0.7746 (OUTLIER) cc_final: 0.6194 (mp10) REVERT: U 33 ASN cc_start: 0.7683 (OUTLIER) cc_final: 0.6994 (t0) REVERT: U 48 PHE cc_start: 0.8034 (OUTLIER) cc_final: 0.7384 (t80) REVERT: U 150 LEU cc_start: 0.6572 (mp) cc_final: 0.6286 (mp) REVERT: W 4 ILE cc_start: 0.7299 (mt) cc_final: 0.7039 (mm) REVERT: W 9 GLN cc_start: 0.7809 (OUTLIER) cc_final: 0.6337 (mp10) REVERT: W 33 ASN cc_start: 0.7770 (OUTLIER) cc_final: 0.7555 (t0) REVERT: W 90 ARG cc_start: 0.7360 (mtp-110) cc_final: 0.6985 (mtp85) REVERT: W 151 VAL cc_start: 0.7415 (m) cc_final: 0.7004 (t) REVERT: Y 33 ASN cc_start: 0.7713 (OUTLIER) cc_final: 0.7342 (t0) REVERT: Y 48 PHE cc_start: 0.8027 (OUTLIER) cc_final: 0.7442 (t80) REVERT: Y 90 ARG cc_start: 0.7662 (mtp-110) cc_final: 0.7405 (mtp180) REVERT: Y 101 ASN cc_start: 0.3646 (t0) cc_final: 0.3420 (t0) REVERT: Y 150 LEU cc_start: 0.6000 (mp) cc_final: 0.5513 (mm) REVERT: Y 151 VAL cc_start: 0.7504 (OUTLIER) cc_final: 0.7046 (t) REVERT: 0 33 ASN cc_start: 0.7839 (OUTLIER) cc_final: 0.7110 (t0) REVERT: 0 34 GLN cc_start: 0.7711 (OUTLIER) cc_final: 0.6802 (tp-100) REVERT: 0 150 LEU cc_start: 0.6407 (mp) cc_final: 0.5978 (mm) REVERT: 2 45 GLN cc_start: 0.7816 (tm-30) cc_final: 0.7435 (tt0) REVERT: 2 94 ILE cc_start: 0.7422 (OUTLIER) cc_final: 0.7071 (mm) REVERT: 4 9 GLN cc_start: 0.7788 (OUTLIER) cc_final: 0.6329 (mp10) REVERT: 4 24 ILE cc_start: 0.8438 (tp) cc_final: 0.8210 (mt) REVERT: 4 33 ASN cc_start: 0.7420 (OUTLIER) cc_final: 0.6850 (t0) REVERT: 4 34 GLN cc_start: 0.7833 (OUTLIER) cc_final: 0.7443 (mp-120) REVERT: 6 33 ASN cc_start: 0.7857 (OUTLIER) cc_final: 0.7169 (t0) REVERT: 8 31 LEU cc_start: 0.8232 (OUTLIER) cc_final: 0.7977 (tt) REVERT: 8 33 ASN cc_start: 0.7621 (OUTLIER) cc_final: 0.7230 (t0) REVERT: 8 45 GLN cc_start: 0.7928 (tm-30) cc_final: 0.7612 (tp40) REVERT: 8 50 GLU cc_start: 0.8603 (tp30) cc_final: 0.8313 (tp30) REVERT: 8 92 ARG cc_start: 0.7530 (OUTLIER) cc_final: 0.7322 (tpp-160) REVERT: 8 129 ILE cc_start: 0.8384 (tt) cc_final: 0.8145 (pt) REVERT: a 31 LEU cc_start: 0.8404 (OUTLIER) cc_final: 0.7998 (tt) REVERT: a 33 ASN cc_start: 0.7856 (OUTLIER) cc_final: 0.7439 (t0) REVERT: a 48 PHE cc_start: 0.8025 (OUTLIER) cc_final: 0.7331 (t80) REVERT: a 90 ARG cc_start: 0.7510 (mtp85) cc_final: 0.7096 (mtp85) REVERT: a 150 LEU cc_start: 0.6430 (mp) cc_final: 0.6032 (mm) REVERT: c 4 ILE cc_start: 0.7410 (mt) cc_final: 0.7098 (mm) REVERT: c 33 ASN cc_start: 0.7648 (OUTLIER) cc_final: 0.6972 (t0) REVERT: e 33 ASN cc_start: 0.7914 (OUTLIER) cc_final: 0.7320 (t0) REVERT: e 150 LEU cc_start: 0.7146 (mp) cc_final: 0.6842 (mp) REVERT: g 31 LEU cc_start: 0.8451 (OUTLIER) cc_final: 0.8088 (tt) REVERT: g 33 ASN cc_start: 0.7648 (OUTLIER) cc_final: 0.6978 (t0) REVERT: g 48 PHE cc_start: 0.8126 (OUTLIER) cc_final: 0.7506 (t80) REVERT: g 90 ARG cc_start: 0.7524 (mtp-110) cc_final: 0.7163 (mtp85) REVERT: i 33 ASN cc_start: 0.7677 (OUTLIER) cc_final: 0.7268 (t0) REVERT: i 150 LEU cc_start: 0.6471 (mp) cc_final: 0.5951 (mp) REVERT: i 151 VAL cc_start: 0.7464 (m) cc_final: 0.7161 (t) REVERT: k 24 ILE cc_start: 0.8404 (tp) cc_final: 0.8123 (mt) REVERT: k 33 ASN cc_start: 0.7660 (OUTLIER) cc_final: 0.6898 (t0) REVERT: k 101 ASN cc_start: 0.3641 (t0) cc_final: 0.3430 (t0) REVERT: k 139 TYR cc_start: 0.8202 (m-80) cc_final: 0.7919 (m-80) REVERT: k 150 LEU cc_start: 0.6346 (mp) cc_final: 0.6042 (mm) REVERT: m 9 GLN cc_start: 0.7629 (OUTLIER) cc_final: 0.6199 (mp10) REVERT: m 33 ASN cc_start: 0.7732 (OUTLIER) cc_final: 0.6945 (t0) REVERT: m 34 GLN cc_start: 0.7364 (OUTLIER) cc_final: 0.6455 (tp-100) REVERT: A 31 LEU cc_start: 0.8206 (OUTLIER) cc_final: 0.7879 (tt) REVERT: A 33 ASN cc_start: 0.7614 (OUTLIER) cc_final: 0.6938 (t0) REVERT: A 45 GLN cc_start: 0.7754 (tm-30) cc_final: 0.7323 (tp40) REVERT: A 151 VAL cc_start: 0.7324 (m) cc_final: 0.7020 (t) REVERT: o 4 ILE cc_start: 0.7379 (mt) cc_final: 0.7084 (mm) REVERT: o 24 ILE cc_start: 0.8413 (tp) cc_final: 0.8088 (mt) REVERT: o 33 ASN cc_start: 0.7915 (OUTLIER) cc_final: 0.7189 (t0) REVERT: o 57 GLN cc_start: 0.7871 (mt0) cc_final: 0.7637 (mm-40) REVERT: o 151 VAL cc_start: 0.7199 (OUTLIER) cc_final: 0.6839 (t) REVERT: q 33 ASN cc_start: 0.7735 (OUTLIER) cc_final: 0.6909 (t0) REVERT: q 90 ARG cc_start: 0.7553 (mtp-110) cc_final: 0.7205 (mtp85) REVERT: q 94 ILE cc_start: 0.7308 (OUTLIER) cc_final: 0.6997 (mm) REVERT: s 34 GLN cc_start: 0.8022 (OUTLIER) cc_final: 0.7193 (mp10) REVERT: s 101 ASN cc_start: 0.3738 (t0) cc_final: 0.3453 (t0) REVERT: s 150 LEU cc_start: 0.6370 (mp) cc_final: 0.6103 (mp) REVERT: u 9 GLN cc_start: 0.7687 (OUTLIER) cc_final: 0.6510 (mp10) REVERT: u 24 ILE cc_start: 0.8429 (tp) cc_final: 0.8131 (mt) REVERT: u 33 ASN cc_start: 0.7667 (OUTLIER) cc_final: 0.6711 (t0) REVERT: u 90 ARG cc_start: 0.7415 (mtp-110) cc_final: 0.7202 (mtp180) REVERT: w 9 GLN cc_start: 0.7816 (OUTLIER) cc_final: 0.6636 (mp10) REVERT: w 33 ASN cc_start: 0.7476 (OUTLIER) cc_final: 0.7151 (t0) REVERT: w 90 ARG cc_start: 0.7449 (mtp-110) cc_final: 0.7242 (mtp85) REVERT: y 6 THR cc_start: 0.7064 (m) cc_final: 0.5866 (m) REVERT: y 9 GLN cc_start: 0.7778 (OUTLIER) cc_final: 0.6209 (mp10) REVERT: y 33 ASN cc_start: 0.7767 (OUTLIER) cc_final: 0.7002 (t0) REVERT: y 48 PHE cc_start: 0.8066 (OUTLIER) cc_final: 0.7345 (t80) REVERT: y 122 ARG cc_start: 0.8536 (OUTLIER) cc_final: 0.7997 (mmt-90) REVERT: AA 33 ASN cc_start: 0.7560 (OUTLIER) cc_final: 0.6881 (t0) REVERT: AA 90 ARG cc_start: 0.7524 (mtp-110) cc_final: 0.7253 (mtp180) REVERT: AC 31 LEU cc_start: 0.8255 (OUTLIER) cc_final: 0.7882 (tt) REVERT: AC 33 ASN cc_start: 0.7635 (OUTLIER) cc_final: 0.7301 (t0) REVERT: AC 34 GLN cc_start: 0.7694 (OUTLIER) cc_final: 0.7177 (mp-120) REVERT: AC 48 PHE cc_start: 0.8239 (OUTLIER) cc_final: 0.7482 (t80) REVERT: AE 24 ILE cc_start: 0.8437 (tp) cc_final: 0.8090 (mt) REVERT: AE 33 ASN cc_start: 0.7800 (OUTLIER) cc_final: 0.7007 (t0) REVERT: AE 48 PHE cc_start: 0.7926 (OUTLIER) cc_final: 0.7003 (t80) REVERT: AE 150 LEU cc_start: 0.6483 (mp) cc_final: 0.6260 (mm) REVERT: AG 33 ASN cc_start: 0.7860 (OUTLIER) cc_final: 0.7285 (t0) REVERT: AG 48 PHE cc_start: 0.7956 (OUTLIER) cc_final: 0.7187 (t80) REVERT: AG 57 GLN cc_start: 0.7887 (mt0) cc_final: 0.7647 (mm-40) REVERT: AG 122 ARG cc_start: 0.8626 (OUTLIER) cc_final: 0.8056 (mmt-90) REVERT: AI 24 ILE cc_start: 0.8553 (tp) cc_final: 0.8268 (mt) REVERT: AI 29 ASN cc_start: 0.6921 (OUTLIER) cc_final: 0.6690 (t0) REVERT: AI 33 ASN cc_start: 0.7559 (OUTLIER) cc_final: 0.7023 (t0) REVERT: AI 48 PHE cc_start: 0.8051 (OUTLIER) cc_final: 0.7599 (t80) REVERT: AK 9 GLN cc_start: 0.7995 (OUTLIER) cc_final: 0.6627 (mp10) REVERT: AK 23 LEU cc_start: 0.8438 (OUTLIER) cc_final: 0.8201 (mt) REVERT: AK 48 PHE cc_start: 0.8109 (OUTLIER) cc_final: 0.7482 (t80) REVERT: AM 23 LEU cc_start: 0.8389 (OUTLIER) cc_final: 0.8179 (tp) REVERT: AM 33 ASN cc_start: 0.7691 (OUTLIER) cc_final: 0.6926 (t0) REVERT: AM 48 PHE cc_start: 0.8098 (OUTLIER) cc_final: 0.7341 (t80) REVERT: AM 101 ASN cc_start: 0.3328 (t0) cc_final: 0.3124 (t0) REVERT: AO 24 ILE cc_start: 0.8275 (tp) cc_final: 0.8067 (mt) REVERT: AO 33 ASN cc_start: 0.7598 (OUTLIER) cc_final: 0.6927 (t0) REVERT: AO 34 GLN cc_start: 0.7706 (OUTLIER) cc_final: 0.6953 (tp-100) REVERT: AO 48 PHE cc_start: 0.7967 (OUTLIER) cc_final: 0.7502 (t80) REVERT: AO 57 GLN cc_start: 0.7898 (mt0) cc_final: 0.7652 (mm-40) REVERT: AO 90 ARG cc_start: 0.7701 (mtp-110) cc_final: 0.7494 (mtp180) REVERT: AO 94 ILE cc_start: 0.7282 (OUTLIER) cc_final: 0.6997 (mm) REVERT: AQ 31 LEU cc_start: 0.8171 (OUTLIER) cc_final: 0.7951 (tt) REVERT: AQ 33 ASN cc_start: 0.7770 (OUTLIER) cc_final: 0.6916 (t0) REVERT: AQ 48 PHE cc_start: 0.8015 (OUTLIER) cc_final: 0.7391 (t80) REVERT: AS 48 PHE cc_start: 0.8079 (OUTLIER) cc_final: 0.7247 (t80) REVERT: AS 101 ASN cc_start: 0.3519 (t0) cc_final: 0.3274 (t0) REVERT: AU 24 ILE cc_start: 0.8384 (tp) cc_final: 0.8174 (mt) REVERT: AU 33 ASN cc_start: 0.7568 (OUTLIER) cc_final: 0.6727 (t0) REVERT: AU 48 PHE cc_start: 0.8082 (OUTLIER) cc_final: 0.7649 (t80) REVERT: AU 139 TYR cc_start: 0.8220 (m-80) cc_final: 0.7883 (m-80) REVERT: AU 150 LEU cc_start: 0.6616 (mp) cc_final: 0.6224 (mm) REVERT: AW 9 GLN cc_start: 0.7825 (OUTLIER) cc_final: 0.6351 (mp10) REVERT: AW 48 PHE cc_start: 0.7979 (OUTLIER) cc_final: 0.7622 (t80) REVERT: AW 92 ARG cc_start: 0.7790 (tpt170) cc_final: 0.4730 (mmt180) REVERT: AW 150 LEU cc_start: 0.6573 (mp) cc_final: 0.6323 (mp) REVERT: AW 151 VAL cc_start: 0.7354 (t) cc_final: 0.7122 (t) REVERT: AY 31 LEU cc_start: 0.8213 (OUTLIER) cc_final: 0.7992 (tt) REVERT: AY 33 ASN cc_start: 0.7607 (OUTLIER) cc_final: 0.6868 (t0) REVERT: AY 48 PHE cc_start: 0.7900 (OUTLIER) cc_final: 0.7196 (t80) REVERT: AY 50 GLU cc_start: 0.8503 (tp30) cc_final: 0.8264 (tp30) REVERT: AY 101 ASN cc_start: 0.3829 (t0) cc_final: 0.3557 (t0) REVERT: A0 33 ASN cc_start: 0.7800 (OUTLIER) cc_final: 0.7127 (t0) REVERT: A0 48 PHE cc_start: 0.7954 (OUTLIER) cc_final: 0.7129 (t80) REVERT: A2 9 GLN cc_start: 0.7829 (OUTLIER) cc_final: 0.6910 (mp10) REVERT: A2 48 PHE cc_start: 0.8072 (OUTLIER) cc_final: 0.7744 (t80) REVERT: A2 57 GLN cc_start: 0.7796 (mt0) cc_final: 0.7590 (mm-40) REVERT: A4 24 ILE cc_start: 0.8527 (tp) cc_final: 0.8276 (mt) REVERT: A4 33 ASN cc_start: 0.7596 (OUTLIER) cc_final: 0.6778 (t0) REVERT: A4 150 LEU cc_start: 0.6348 (mp) cc_final: 0.5937 (mp) REVERT: A6 9 GLN cc_start: 0.7807 (OUTLIER) cc_final: 0.6404 (mp10) REVERT: A6 48 PHE cc_start: 0.7975 (OUTLIER) cc_final: 0.7083 (t80) REVERT: A6 150 LEU cc_start: 0.5960 (mp) cc_final: 0.5715 (mm) REVERT: A6 151 VAL cc_start: 0.7552 (OUTLIER) cc_final: 0.7093 (t) REVERT: A8 9 GLN cc_start: 0.7740 (OUTLIER) cc_final: 0.6277 (mp10) REVERT: A8 24 ILE cc_start: 0.8396 (tp) cc_final: 0.8148 (mt) REVERT: A8 33 ASN cc_start: 0.7808 (OUTLIER) cc_final: 0.7119 (t0) REVERT: A8 48 PHE cc_start: 0.7895 (OUTLIER) cc_final: 0.7144 (t80) outliers start: 581 outliers final: 412 residues processed: 1350 average time/residue: 0.5778 time to fit residues: 1337.8944 Evaluate side-chains 1334 residues out of total 6566 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 529 poor density : 805 time to evaluate : 5.093 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 4 ILE Chi-restraints excluded: chain B residue 9 GLN Chi-restraints excluded: chain B residue 13 LEU Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 29 ASN Chi-restraints excluded: chain B residue 33 ASN Chi-restraints excluded: chain B residue 60 VAL Chi-restraints excluded: chain B residue 66 ASP Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 103 THR Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 6 THR Chi-restraints excluded: chain D residue 9 GLN Chi-restraints excluded: chain D residue 29 ASN Chi-restraints excluded: chain D residue 33 ASN Chi-restraints excluded: chain D residue 48 PHE Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 69 VAL Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 103 THR Chi-restraints excluded: chain D residue 122 ARG Chi-restraints excluded: chain F residue 4 ILE Chi-restraints excluded: chain F residue 9 GLN Chi-restraints excluded: chain F residue 23 LEU Chi-restraints excluded: chain F residue 29 ASN Chi-restraints excluded: chain F residue 33 ASN Chi-restraints excluded: chain F residue 60 VAL Chi-restraints excluded: chain F residue 75 VAL Chi-restraints excluded: chain F residue 103 THR Chi-restraints excluded: chain F residue 122 ARG Chi-restraints excluded: chain H residue 4 ILE Chi-restraints excluded: chain H residue 9 GLN Chi-restraints excluded: chain H residue 29 ASN Chi-restraints excluded: chain H residue 33 ASN Chi-restraints excluded: chain H residue 48 PHE Chi-restraints excluded: chain H residue 60 VAL Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 103 THR Chi-restraints excluded: chain H residue 107 THR Chi-restraints excluded: chain H residue 122 ARG Chi-restraints excluded: chain H residue 130 VAL Chi-restraints excluded: chain H residue 140 ASN Chi-restraints excluded: chain J residue 9 GLN Chi-restraints excluded: chain J residue 11 VAL Chi-restraints excluded: chain J residue 13 LEU Chi-restraints excluded: chain J residue 23 LEU Chi-restraints excluded: chain J residue 29 ASN Chi-restraints excluded: chain J residue 31 LEU Chi-restraints excluded: chain J residue 33 ASN Chi-restraints excluded: chain J residue 34 GLN Chi-restraints excluded: chain J residue 60 VAL Chi-restraints excluded: chain J residue 69 VAL Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain J residue 107 THR Chi-restraints excluded: chain J residue 122 ARG Chi-restraints excluded: chain J residue 130 VAL Chi-restraints excluded: chain J residue 140 ASN Chi-restraints excluded: chain L residue 9 GLN Chi-restraints excluded: chain L residue 13 LEU Chi-restraints excluded: chain L residue 29 ASN Chi-restraints excluded: chain L residue 33 ASN Chi-restraints excluded: chain L residue 60 VAL Chi-restraints excluded: chain L residue 75 VAL Chi-restraints excluded: chain L residue 107 THR Chi-restraints excluded: chain L residue 122 ARG Chi-restraints excluded: chain L residue 140 ASN Chi-restraints excluded: chain N residue 9 GLN Chi-restraints excluded: chain N residue 29 ASN Chi-restraints excluded: chain N residue 33 ASN Chi-restraints excluded: chain N residue 34 GLN Chi-restraints excluded: chain N residue 60 VAL Chi-restraints excluded: chain N residue 75 VAL Chi-restraints excluded: chain N residue 103 THR Chi-restraints excluded: chain N residue 107 THR Chi-restraints excluded: chain N residue 140 ASN Chi-restraints excluded: chain P residue 9 GLN Chi-restraints excluded: chain P residue 11 VAL Chi-restraints excluded: chain P residue 13 LEU Chi-restraints excluded: chain P residue 23 LEU Chi-restraints excluded: chain P residue 29 ASN Chi-restraints excluded: chain P residue 31 LEU Chi-restraints excluded: chain P residue 48 PHE Chi-restraints excluded: chain P residue 60 VAL Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 93 ILE Chi-restraints excluded: chain P residue 94 ILE Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 122 ARG Chi-restraints excluded: chain P residue 140 ASN Chi-restraints excluded: chain P residue 150 LEU Chi-restraints excluded: chain S residue 9 GLN Chi-restraints excluded: chain S residue 23 LEU Chi-restraints excluded: chain S residue 31 LEU Chi-restraints excluded: chain S residue 33 ASN Chi-restraints excluded: chain S residue 34 GLN Chi-restraints excluded: chain S residue 48 PHE Chi-restraints excluded: chain S residue 60 VAL Chi-restraints excluded: chain S residue 69 VAL Chi-restraints excluded: chain S residue 75 VAL Chi-restraints excluded: chain S residue 140 ASN Chi-restraints excluded: chain S residue 153 THR Chi-restraints excluded: chain U residue 9 GLN Chi-restraints excluded: chain U residue 11 VAL Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 33 ASN Chi-restraints excluded: chain U residue 48 PHE Chi-restraints excluded: chain U residue 60 VAL Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 103 THR Chi-restraints excluded: chain U residue 107 THR Chi-restraints excluded: chain U residue 122 ARG Chi-restraints excluded: chain U residue 130 VAL Chi-restraints excluded: chain U residue 140 ASN Chi-restraints excluded: chain W residue 9 GLN Chi-restraints excluded: chain W residue 13 LEU Chi-restraints excluded: chain W residue 23 LEU Chi-restraints excluded: chain W residue 33 ASN Chi-restraints excluded: chain W residue 60 VAL Chi-restraints excluded: chain W residue 69 VAL Chi-restraints excluded: chain W residue 75 VAL Chi-restraints excluded: chain W residue 107 THR Chi-restraints excluded: chain W residue 122 ARG Chi-restraints excluded: chain Y residue 4 ILE Chi-restraints excluded: chain Y residue 9 GLN Chi-restraints excluded: chain Y residue 11 VAL Chi-restraints excluded: chain Y residue 23 LEU Chi-restraints excluded: chain Y residue 29 ASN Chi-restraints excluded: chain Y residue 31 LEU Chi-restraints excluded: chain Y residue 33 ASN Chi-restraints excluded: chain Y residue 34 GLN Chi-restraints excluded: chain Y residue 48 PHE Chi-restraints excluded: chain Y residue 60 VAL Chi-restraints excluded: chain Y residue 75 VAL Chi-restraints excluded: chain Y residue 122 ARG Chi-restraints excluded: chain Y residue 151 VAL Chi-restraints excluded: chain Y residue 153 THR Chi-restraints excluded: chain 0 residue 9 GLN Chi-restraints excluded: chain 0 residue 11 VAL Chi-restraints excluded: chain 0 residue 13 LEU Chi-restraints excluded: chain 0 residue 23 LEU Chi-restraints excluded: chain 0 residue 29 ASN Chi-restraints excluded: chain 0 residue 33 ASN Chi-restraints excluded: chain 0 residue 34 GLN Chi-restraints excluded: chain 0 residue 60 VAL Chi-restraints excluded: chain 0 residue 69 VAL Chi-restraints excluded: chain 0 residue 75 VAL Chi-restraints excluded: chain 0 residue 103 THR Chi-restraints excluded: chain 0 residue 107 THR Chi-restraints excluded: chain 0 residue 122 ARG Chi-restraints excluded: chain 2 residue 4 ILE Chi-restraints excluded: chain 2 residue 9 GLN Chi-restraints excluded: chain 2 residue 11 VAL Chi-restraints excluded: chain 2 residue 23 LEU Chi-restraints excluded: chain 2 residue 29 ASN Chi-restraints excluded: chain 2 residue 60 VAL Chi-restraints excluded: chain 2 residue 75 VAL Chi-restraints excluded: chain 2 residue 93 ILE Chi-restraints excluded: chain 2 residue 94 ILE Chi-restraints excluded: chain 2 residue 107 THR Chi-restraints excluded: chain 2 residue 122 ARG Chi-restraints excluded: chain 2 residue 140 ASN Chi-restraints excluded: chain 4 residue 9 GLN Chi-restraints excluded: chain 4 residue 11 VAL Chi-restraints excluded: chain 4 residue 33 ASN Chi-restraints excluded: chain 4 residue 34 GLN Chi-restraints excluded: chain 4 residue 60 VAL Chi-restraints excluded: chain 4 residue 69 VAL Chi-restraints excluded: chain 4 residue 75 VAL Chi-restraints excluded: chain 4 residue 93 ILE Chi-restraints excluded: chain 4 residue 103 THR Chi-restraints excluded: chain 4 residue 122 ARG Chi-restraints excluded: chain 4 residue 140 ASN Chi-restraints excluded: chain 6 residue 4 ILE Chi-restraints excluded: chain 6 residue 11 VAL Chi-restraints excluded: chain 6 residue 13 LEU Chi-restraints excluded: chain 6 residue 23 LEU Chi-restraints excluded: chain 6 residue 33 ASN Chi-restraints excluded: chain 6 residue 60 VAL Chi-restraints excluded: chain 6 residue 64 ASP Chi-restraints excluded: chain 6 residue 75 VAL Chi-restraints excluded: chain 6 residue 122 ARG Chi-restraints excluded: chain 6 residue 151 VAL Chi-restraints excluded: chain 8 residue 9 GLN Chi-restraints excluded: chain 8 residue 29 ASN Chi-restraints excluded: chain 8 residue 31 LEU Chi-restraints excluded: chain 8 residue 33 ASN Chi-restraints excluded: chain 8 residue 60 VAL Chi-restraints excluded: chain 8 residue 69 VAL Chi-restraints excluded: chain 8 residue 75 VAL Chi-restraints excluded: chain 8 residue 92 ARG Chi-restraints excluded: chain 8 residue 103 THR Chi-restraints excluded: chain 8 residue 122 ARG Chi-restraints excluded: chain 8 residue 153 THR Chi-restraints excluded: chain 8 residue 154 SER Chi-restraints excluded: chain a residue 4 ILE Chi-restraints excluded: chain a residue 9 GLN Chi-restraints excluded: chain a residue 11 VAL Chi-restraints excluded: chain a residue 13 LEU Chi-restraints excluded: chain a residue 29 ASN Chi-restraints excluded: chain a residue 31 LEU Chi-restraints excluded: chain a residue 33 ASN Chi-restraints excluded: chain a residue 48 PHE Chi-restraints excluded: chain a residue 60 VAL Chi-restraints excluded: chain a residue 69 VAL Chi-restraints excluded: chain a residue 75 VAL Chi-restraints excluded: chain a residue 106 GLU Chi-restraints excluded: chain a residue 107 THR Chi-restraints excluded: chain a residue 122 ARG Chi-restraints excluded: chain a residue 130 VAL Chi-restraints excluded: chain a residue 140 ASN Chi-restraints excluded: chain c residue 23 LEU Chi-restraints excluded: chain c residue 29 ASN Chi-restraints excluded: chain c residue 33 ASN Chi-restraints excluded: chain c residue 60 VAL Chi-restraints excluded: chain c residue 75 VAL Chi-restraints excluded: chain c residue 103 THR Chi-restraints excluded: chain c residue 107 THR Chi-restraints excluded: chain e residue 4 ILE Chi-restraints excluded: chain e residue 9 GLN Chi-restraints excluded: chain e residue 11 VAL Chi-restraints excluded: chain e residue 29 ASN Chi-restraints excluded: chain e residue 33 ASN Chi-restraints excluded: chain e residue 60 VAL Chi-restraints excluded: chain e residue 69 VAL Chi-restraints excluded: chain e residue 75 VAL Chi-restraints excluded: chain e residue 103 THR Chi-restraints excluded: chain e residue 107 THR Chi-restraints excluded: chain e residue 122 ARG Chi-restraints excluded: chain e residue 130 VAL Chi-restraints excluded: chain e residue 140 ASN Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 9 GLN Chi-restraints excluded: chain g residue 11 VAL Chi-restraints excluded: chain g residue 13 LEU Chi-restraints excluded: chain g residue 29 ASN Chi-restraints excluded: chain g residue 31 LEU Chi-restraints excluded: chain g residue 33 ASN Chi-restraints excluded: chain g residue 48 PHE Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 69 VAL Chi-restraints excluded: chain g residue 75 VAL Chi-restraints excluded: chain g residue 106 GLU Chi-restraints excluded: chain i residue 4 ILE Chi-restraints excluded: chain i residue 9 GLN Chi-restraints excluded: chain i residue 13 LEU Chi-restraints excluded: chain i residue 29 ASN Chi-restraints excluded: chain i residue 33 ASN Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 69 VAL Chi-restraints excluded: chain i residue 75 VAL Chi-restraints excluded: chain i residue 103 THR Chi-restraints excluded: chain i residue 122 ARG Chi-restraints excluded: chain k residue 9 GLN Chi-restraints excluded: chain k residue 29 ASN Chi-restraints excluded: chain k residue 33 ASN Chi-restraints excluded: chain k residue 34 GLN Chi-restraints excluded: chain k residue 60 VAL Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 103 THR Chi-restraints excluded: chain k residue 107 THR Chi-restraints excluded: chain k residue 122 ARG Chi-restraints excluded: chain k residue 130 VAL Chi-restraints excluded: chain m residue 4 ILE Chi-restraints excluded: chain m residue 9 GLN Chi-restraints excluded: chain m residue 29 ASN Chi-restraints excluded: chain m residue 33 ASN Chi-restraints excluded: chain m residue 34 GLN Chi-restraints excluded: chain m residue 60 VAL Chi-restraints excluded: chain m residue 75 VAL Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain m residue 122 ARG Chi-restraints excluded: chain m residue 140 ASN Chi-restraints excluded: chain A residue 4 ILE Chi-restraints excluded: chain A residue 9 GLN Chi-restraints excluded: chain A residue 11 VAL Chi-restraints excluded: chain A residue 23 LEU Chi-restraints excluded: chain A residue 29 ASN Chi-restraints excluded: chain A residue 31 LEU Chi-restraints excluded: chain A residue 33 ASN Chi-restraints excluded: chain A residue 60 VAL Chi-restraints excluded: chain A residue 69 VAL Chi-restraints excluded: chain A residue 75 VAL Chi-restraints excluded: chain A residue 122 ARG Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 153 THR Chi-restraints excluded: chain o residue 9 GLN Chi-restraints excluded: chain o residue 11 VAL Chi-restraints excluded: chain o residue 13 LEU Chi-restraints excluded: chain o residue 29 ASN Chi-restraints excluded: chain o residue 33 ASN Chi-restraints excluded: chain o residue 60 VAL Chi-restraints excluded: chain o residue 75 VAL Chi-restraints excluded: chain o residue 103 THR Chi-restraints excluded: chain o residue 151 VAL Chi-restraints excluded: chain q residue 4 ILE Chi-restraints excluded: chain q residue 13 LEU Chi-restraints excluded: chain q residue 23 LEU Chi-restraints excluded: chain q residue 33 ASN Chi-restraints excluded: chain q residue 60 VAL Chi-restraints excluded: chain q residue 69 VAL Chi-restraints excluded: chain q residue 75 VAL Chi-restraints excluded: chain q residue 89 THR Chi-restraints excluded: chain q residue 94 ILE Chi-restraints excluded: chain q residue 140 ASN Chi-restraints excluded: chain q residue 153 THR Chi-restraints excluded: chain s residue 9 GLN Chi-restraints excluded: chain s residue 34 GLN Chi-restraints excluded: chain s residue 60 VAL Chi-restraints excluded: chain s residue 69 VAL Chi-restraints excluded: chain s residue 75 VAL Chi-restraints excluded: chain s residue 122 ARG Chi-restraints excluded: chain s residue 130 VAL Chi-restraints excluded: chain u residue 4 ILE Chi-restraints excluded: chain u residue 9 GLN Chi-restraints excluded: chain u residue 11 VAL Chi-restraints excluded: chain u residue 13 LEU Chi-restraints excluded: chain u residue 23 LEU Chi-restraints excluded: chain u residue 29 ASN Chi-restraints excluded: chain u residue 33 ASN Chi-restraints excluded: chain u residue 60 VAL Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 75 VAL Chi-restraints excluded: chain u residue 122 ARG Chi-restraints excluded: chain u residue 130 VAL Chi-restraints excluded: chain w residue 4 ILE Chi-restraints excluded: chain w residue 9 GLN Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 29 ASN Chi-restraints excluded: chain w residue 33 ASN Chi-restraints excluded: chain w residue 60 VAL Chi-restraints excluded: chain w residue 75 VAL Chi-restraints excluded: chain w residue 89 THR Chi-restraints excluded: chain w residue 122 ARG Chi-restraints excluded: chain y residue 4 ILE Chi-restraints excluded: chain y residue 9 GLN Chi-restraints excluded: chain y residue 13 LEU Chi-restraints excluded: chain y residue 23 LEU Chi-restraints excluded: chain y residue 29 ASN Chi-restraints excluded: chain y residue 33 ASN Chi-restraints excluded: chain y residue 48 PHE Chi-restraints excluded: chain y residue 60 VAL Chi-restraints excluded: chain y residue 69 VAL Chi-restraints excluded: chain y residue 103 THR Chi-restraints excluded: chain y residue 107 THR Chi-restraints excluded: chain y residue 122 ARG Chi-restraints excluded: chain y residue 153 THR Chi-restraints excluded: chain AA residue 4 ILE Chi-restraints excluded: chain AA residue 6 THR Chi-restraints excluded: chain AA residue 9 GLN Chi-restraints excluded: chain AA residue 13 LEU Chi-restraints excluded: chain AA residue 23 LEU Chi-restraints excluded: chain AA residue 29 ASN Chi-restraints excluded: chain AA residue 33 ASN Chi-restraints excluded: chain AA residue 60 VAL Chi-restraints excluded: chain AA residue 75 VAL Chi-restraints excluded: chain AA residue 122 ARG Chi-restraints excluded: chain AA residue 140 ASN Chi-restraints excluded: chain AC residue 29 ASN Chi-restraints excluded: chain AC residue 31 LEU Chi-restraints excluded: chain AC residue 33 ASN Chi-restraints excluded: chain AC residue 34 GLN Chi-restraints excluded: chain AC residue 48 PHE Chi-restraints excluded: chain AC residue 60 VAL Chi-restraints excluded: chain AC residue 75 VAL Chi-restraints excluded: chain AC residue 122 ARG Chi-restraints excluded: chain AC residue 140 ASN Chi-restraints excluded: chain AE residue 4 ILE Chi-restraints excluded: chain AE residue 9 GLN Chi-restraints excluded: chain AE residue 13 LEU Chi-restraints excluded: chain AE residue 29 ASN Chi-restraints excluded: chain AE residue 33 ASN Chi-restraints excluded: chain AE residue 48 PHE Chi-restraints excluded: chain AE residue 60 VAL Chi-restraints excluded: chain AE residue 69 VAL Chi-restraints excluded: chain AE residue 75 VAL Chi-restraints excluded: chain AE residue 103 THR Chi-restraints excluded: chain AE residue 122 ARG Chi-restraints excluded: chain AG residue 9 GLN Chi-restraints excluded: chain AG residue 11 VAL Chi-restraints excluded: chain AG residue 33 ASN Chi-restraints excluded: chain AG residue 48 PHE Chi-restraints excluded: chain AG residue 60 VAL Chi-restraints excluded: chain AG residue 75 VAL Chi-restraints excluded: chain AG residue 103 THR Chi-restraints excluded: chain AG residue 107 THR Chi-restraints excluded: chain AG residue 122 ARG Chi-restraints excluded: chain AG residue 151 VAL Chi-restraints excluded: chain AI residue 4 ILE Chi-restraints excluded: chain AI residue 9 GLN Chi-restraints excluded: chain AI residue 29 ASN Chi-restraints excluded: chain AI residue 33 ASN Chi-restraints excluded: chain AI residue 48 PHE Chi-restraints excluded: chain AI residue 60 VAL Chi-restraints excluded: chain AI residue 69 VAL Chi-restraints excluded: chain AI residue 75 VAL Chi-restraints excluded: chain AI residue 103 THR Chi-restraints excluded: chain AI residue 122 ARG Chi-restraints excluded: chain AK residue 9 GLN Chi-restraints excluded: chain AK residue 13 LEU Chi-restraints excluded: chain AK residue 23 LEU Chi-restraints excluded: chain AK residue 48 PHE Chi-restraints excluded: chain AK residue 60 VAL Chi-restraints excluded: chain AK residue 69 VAL Chi-restraints excluded: chain AK residue 75 VAL Chi-restraints excluded: chain AK residue 103 THR Chi-restraints excluded: chain AK residue 122 ARG Chi-restraints excluded: chain AK residue 140 ASN Chi-restraints excluded: chain AM residue 9 GLN Chi-restraints excluded: chain AM residue 11 VAL Chi-restraints excluded: chain AM residue 23 LEU Chi-restraints excluded: chain AM residue 24 ILE Chi-restraints excluded: chain AM residue 33 ASN Chi-restraints excluded: chain AM residue 48 PHE Chi-restraints excluded: chain AM residue 60 VAL Chi-restraints excluded: chain AM residue 69 VAL Chi-restraints excluded: chain AM residue 75 VAL Chi-restraints excluded: chain AM residue 122 ARG Chi-restraints excluded: chain AO residue 4 ILE Chi-restraints excluded: chain AO residue 9 GLN Chi-restraints excluded: chain AO residue 33 ASN Chi-restraints excluded: chain AO residue 34 GLN Chi-restraints excluded: chain AO residue 48 PHE Chi-restraints excluded: chain AO residue 60 VAL Chi-restraints excluded: chain AO residue 75 VAL Chi-restraints excluded: chain AO residue 94 ILE Chi-restraints excluded: chain AO residue 103 THR Chi-restraints excluded: chain AO residue 122 ARG Chi-restraints excluded: chain AO residue 130 VAL Chi-restraints excluded: chain AQ residue 23 LEU Chi-restraints excluded: chain AQ residue 31 LEU Chi-restraints excluded: chain AQ residue 33 ASN Chi-restraints excluded: chain AQ residue 48 PHE Chi-restraints excluded: chain AQ residue 60 VAL Chi-restraints excluded: chain AQ residue 75 VAL Chi-restraints excluded: chain AQ residue 103 THR Chi-restraints excluded: chain AQ residue 107 THR Chi-restraints excluded: chain AQ residue 122 ARG Chi-restraints excluded: chain AS residue 4 ILE Chi-restraints excluded: chain AS residue 9 GLN Chi-restraints excluded: chain AS residue 11 VAL Chi-restraints excluded: chain AS residue 48 PHE Chi-restraints excluded: chain AS residue 60 VAL Chi-restraints excluded: chain AS residue 75 VAL Chi-restraints excluded: chain AS residue 122 ARG Chi-restraints excluded: chain AS residue 130 VAL Chi-restraints excluded: chain AU residue 4 ILE Chi-restraints excluded: chain AU residue 9 GLN Chi-restraints excluded: chain AU residue 11 VAL Chi-restraints excluded: chain AU residue 13 LEU Chi-restraints excluded: chain AU residue 33 ASN Chi-restraints excluded: chain AU residue 48 PHE Chi-restraints excluded: chain AU residue 60 VAL Chi-restraints excluded: chain AU residue 75 VAL Chi-restraints excluded: chain AW residue 9 GLN Chi-restraints excluded: chain AW residue 11 VAL Chi-restraints excluded: chain AW residue 23 LEU Chi-restraints excluded: chain AW residue 48 PHE Chi-restraints excluded: chain AW residue 60 VAL Chi-restraints excluded: chain AW residue 75 VAL Chi-restraints excluded: chain AW residue 122 ARG Chi-restraints excluded: chain AW residue 140 ASN Chi-restraints excluded: chain AW residue 153 THR Chi-restraints excluded: chain AY residue 9 GLN Chi-restraints excluded: chain AY residue 11 VAL Chi-restraints excluded: chain AY residue 31 LEU Chi-restraints excluded: chain AY residue 33 ASN Chi-restraints excluded: chain AY residue 48 PHE Chi-restraints excluded: chain AY residue 60 VAL Chi-restraints excluded: chain AY residue 69 VAL Chi-restraints excluded: chain AY residue 75 VAL Chi-restraints excluded: chain AY residue 79 LEU Chi-restraints excluded: chain AY residue 103 THR Chi-restraints excluded: chain AY residue 107 THR Chi-restraints excluded: chain AY residue 122 ARG Chi-restraints excluded: chain A0 residue 4 ILE Chi-restraints excluded: chain A0 residue 9 GLN Chi-restraints excluded: chain A0 residue 11 VAL Chi-restraints excluded: chain A0 residue 13 LEU Chi-restraints excluded: chain A0 residue 33 ASN Chi-restraints excluded: chain A0 residue 34 GLN Chi-restraints excluded: chain A0 residue 48 PHE Chi-restraints excluded: chain A0 residue 60 VAL Chi-restraints excluded: chain A0 residue 75 VAL Chi-restraints excluded: chain A0 residue 130 VAL Chi-restraints excluded: chain A2 residue 9 GLN Chi-restraints excluded: chain A2 residue 11 VAL Chi-restraints excluded: chain A2 residue 23 LEU Chi-restraints excluded: chain A2 residue 48 PHE Chi-restraints excluded: chain A2 residue 60 VAL Chi-restraints excluded: chain A2 residue 75 VAL Chi-restraints excluded: chain A2 residue 103 THR Chi-restraints excluded: chain A2 residue 122 ARG Chi-restraints excluded: chain A2 residue 140 ASN Chi-restraints excluded: chain A4 residue 4 ILE Chi-restraints excluded: chain A4 residue 6 THR Chi-restraints excluded: chain A4 residue 9 GLN Chi-restraints excluded: chain A4 residue 11 VAL Chi-restraints excluded: chain A4 residue 13 LEU Chi-restraints excluded: chain A4 residue 33 ASN Chi-restraints excluded: chain A4 residue 60 VAL Chi-restraints excluded: chain A4 residue 103 THR Chi-restraints excluded: chain A4 residue 122 ARG Chi-restraints excluded: chain A4 residue 130 VAL Chi-restraints excluded: chain A6 residue 9 GLN Chi-restraints excluded: chain A6 residue 11 VAL Chi-restraints excluded: chain A6 residue 23 LEU Chi-restraints excluded: chain A6 residue 29 ASN Chi-restraints excluded: chain A6 residue 33 ASN Chi-restraints excluded: chain A6 residue 48 PHE Chi-restraints excluded: chain A6 residue 60 VAL Chi-restraints excluded: chain A6 residue 69 VAL Chi-restraints excluded: chain A6 residue 75 VAL Chi-restraints excluded: chain A6 residue 89 THR Chi-restraints excluded: chain A6 residue 107 THR Chi-restraints excluded: chain A6 residue 140 ASN Chi-restraints excluded: chain A6 residue 151 VAL Chi-restraints excluded: chain A8 residue 9 GLN Chi-restraints excluded: chain A8 residue 29 ASN Chi-restraints excluded: chain A8 residue 33 ASN Chi-restraints excluded: chain A8 residue 48 PHE Chi-restraints excluded: chain A8 residue 60 VAL Chi-restraints excluded: chain A8 residue 69 VAL Chi-restraints excluded: chain A8 residue 75 VAL Chi-restraints excluded: chain A8 residue 103 THR Chi-restraints excluded: chain A8 residue 122 ARG Chi-restraints excluded: chain A8 residue 130 VAL Chi-restraints excluded: chain A8 residue 140 ASN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 735 random chunks: chunk 239 optimal weight: 0.3980 chunk 639 optimal weight: 3.9990 chunk 140 optimal weight: 2.9990 chunk 417 optimal weight: 7.9990 chunk 175 optimal weight: 2.9990 chunk 711 optimal weight: 3.9990 chunk 590 optimal weight: 0.2980 chunk 329 optimal weight: 0.0470 chunk 59 optimal weight: 5.9990 chunk 235 optimal weight: 4.9990 chunk 373 optimal weight: 30.0000 overall best weight: 1.3482 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 57 GLN D 33 ASN D 39 GLN A D 47 GLN D 57 GLN ** D 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 33 ASN ** F 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 39 GLN A J 57 GLN L 33 ASN ** L 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 33 ASN ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 33 ASN ** P 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 57 GLN ** P 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 29 ASN U 33 ASN ** U 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 57 GLN ** W 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 33 ASN ** 0 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 39 GLN A 0 57 GLN ** 2 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 57 GLN ** 2 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 33 ASN 6 33 ASN ** 6 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 57 GLN 6 73 ASN ** a 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 9 GLN ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 33 ASN i 57 GLN ** k 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 33 ASN ** m 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 57 GLN A 57 GLN ** o 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 39 GLN A ** o 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 33 ASN ** q 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 47 GLN ** s 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 33 ASN ** u 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 39 GLN A u 57 GLN ** w 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 33 ASN ** y 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 39 GLN A ** y 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 57 GLN ** AC 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 33 ASN AE 57 GLN AG 29 ASN AG 33 ASN ** AG 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 33 ASN ** AI 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 33 ASN ** AK 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 57 GLN ** AM 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 33 ASN ** AM 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 91 ASN ** AQ 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 57 GLN AU 29 ASN ** AU 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 57 GLN ** AW 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 33 ASN AY 57 GLN ** AY 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 29 ASN A0 33 ASN ** A0 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 57 GLN ** A0 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 57 GLN A6 29 ASN A6 33 ASN ** A6 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 57 GLN ** A6 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A8 29 ASN A8 33 ASN ** A8 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A8 57 GLN Total number of N/Q/H flips: 62 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7746 moved from start: 0.6410 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 64484 Z= 0.199 Angle : 0.753 11.282 88788 Z= 0.370 Chirality : 0.044 0.239 10535 Planarity : 0.006 0.069 11123 Dihedral : 18.382 168.866 10619 Min Nonbonded Distance : 2.180 Molprobity Statistics. All-atom Clashscore : 17.88 Ramachandran Plot: Outliers : 1.57 % Allowed : 9.11 % Favored : 89.32 % Rotamer: Outliers : 7.34 % Allowed : 23.08 % Favored : 69.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.01 (0.09), residues: 7644 helix: -1.46 (0.07), residues: 3822 sheet: None (None), residues: 0 loop : -2.60 (0.10), residues: 3822 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRPAA 152 PHE 0.010 0.001 PHE 4 35 TYR 0.020 0.001 TYR o 139 ARG 0.005 0.001 ARGAG 90 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1269 residues out of total 6566 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 440 poor density : 829 time to evaluate : 5.227 Fit side-chains REVERT: B 9 GLN cc_start: 0.7354 (OUTLIER) cc_final: 0.6298 (mp10) REVERT: B 23 LEU cc_start: 0.8267 (OUTLIER) cc_final: 0.7706 (tt) REVERT: B 45 GLN cc_start: 0.7790 (tm-30) cc_final: 0.6890 (tm-30) REVERT: B 50 GLU cc_start: 0.8628 (tp30) cc_final: 0.8385 (tp30) REVERT: B 139 TYR cc_start: 0.8106 (m-80) cc_final: 0.7749 (m-80) REVERT: B 150 LEU cc_start: 0.6345 (mt) cc_final: 0.6105 (mp) REVERT: D 9 GLN cc_start: 0.7506 (OUTLIER) cc_final: 0.6200 (mp10) REVERT: D 33 ASN cc_start: 0.7588 (OUTLIER) cc_final: 0.6993 (t0) REVERT: D 48 PHE cc_start: 0.8046 (OUTLIER) cc_final: 0.7452 (t80) REVERT: D 122 ARG cc_start: 0.8485 (OUTLIER) cc_final: 0.7989 (mmm-85) REVERT: D 139 TYR cc_start: 0.8042 (m-80) cc_final: 0.7636 (m-80) REVERT: F 33 ASN cc_start: 0.7669 (OUTLIER) cc_final: 0.7401 (t0) REVERT: F 122 ARG cc_start: 0.8480 (OUTLIER) cc_final: 0.8025 (mmt-90) REVERT: H 9 GLN cc_start: 0.7743 (OUTLIER) cc_final: 0.6855 (mp10) REVERT: H 122 ARG cc_start: 0.8508 (OUTLIER) cc_final: 0.7940 (mmm-85) REVERT: H 151 VAL cc_start: 0.7533 (OUTLIER) cc_final: 0.7201 (t) REVERT: J 9 GLN cc_start: 0.7534 (OUTLIER) cc_final: 0.6516 (mp10) REVERT: J 34 GLN cc_start: 0.7612 (OUTLIER) cc_final: 0.7023 (tp-100) REVERT: L 9 GLN cc_start: 0.7727 (OUTLIER) cc_final: 0.6553 (mp10) REVERT: L 33 ASN cc_start: 0.7502 (OUTLIER) cc_final: 0.6887 (t0) REVERT: L 122 ARG cc_start: 0.8383 (OUTLIER) cc_final: 0.8142 (tpp80) REVERT: L 151 VAL cc_start: 0.7297 (OUTLIER) cc_final: 0.6880 (t) REVERT: N 33 ASN cc_start: 0.7799 (OUTLIER) cc_final: 0.7041 (t0) REVERT: N 57 GLN cc_start: 0.7865 (mt0) cc_final: 0.7635 (mm-40) REVERT: P 9 GLN cc_start: 0.7518 (OUTLIER) cc_final: 0.6039 (mp10) REVERT: P 33 ASN cc_start: 0.7949 (OUTLIER) cc_final: 0.7253 (t0) REVERT: P 94 ILE cc_start: 0.7095 (OUTLIER) cc_final: 0.6875 (mm) REVERT: P 122 ARG cc_start: 0.8459 (OUTLIER) cc_final: 0.7883 (mmm-85) REVERT: P 150 LEU cc_start: 0.5898 (OUTLIER) cc_final: 0.5510 (mm) REVERT: S 31 LEU cc_start: 0.8209 (OUTLIER) cc_final: 0.7953 (tt) REVERT: S 45 GLN cc_start: 0.7889 (tm-30) cc_final: 0.7457 (tp40) REVERT: S 50 GLU cc_start: 0.8577 (tp30) cc_final: 0.8304 (tp30) REVERT: U 9 GLN cc_start: 0.7421 (OUTLIER) cc_final: 0.6060 (mp10) REVERT: U 33 ASN cc_start: 0.7525 (OUTLIER) cc_final: 0.6687 (t0) REVERT: U 48 PHE cc_start: 0.7969 (OUTLIER) cc_final: 0.7249 (t80) REVERT: U 122 ARG cc_start: 0.8446 (OUTLIER) cc_final: 0.7806 (mmm-85) REVERT: U 150 LEU cc_start: 0.6143 (mp) cc_final: 0.5829 (mm) REVERT: W 4 ILE cc_start: 0.7380 (mt) cc_final: 0.7156 (mm) REVERT: W 9 GLN cc_start: 0.7647 (OUTLIER) cc_final: 0.6020 (mp10) REVERT: W 90 ARG cc_start: 0.7125 (mtp-110) cc_final: 0.6828 (mtp85) REVERT: W 122 ARG cc_start: 0.8423 (OUTLIER) cc_final: 0.7882 (mmt-90) REVERT: W 151 VAL cc_start: 0.7150 (m) cc_final: 0.6799 (t) REVERT: Y 31 LEU cc_start: 0.8098 (OUTLIER) cc_final: 0.7791 (tt) REVERT: Y 45 GLN cc_start: 0.7734 (tm-30) cc_final: 0.7384 (tp40) REVERT: Y 47 GLN cc_start: 0.8193 (pt0) cc_final: 0.7804 (pt0) REVERT: Y 122 ARG cc_start: 0.8439 (OUTLIER) cc_final: 0.7919 (mmt-90) REVERT: Y 139 TYR cc_start: 0.8046 (m-80) cc_final: 0.7672 (m-80) REVERT: Y 151 VAL cc_start: 0.7298 (m) cc_final: 0.6985 (t) REVERT: 0 33 ASN cc_start: 0.7660 (OUTLIER) cc_final: 0.6979 (t0) REVERT: 0 34 GLN cc_start: 0.7643 (OUTLIER) cc_final: 0.7140 (tp-100) REVERT: 0 122 ARG cc_start: 0.8412 (OUTLIER) cc_final: 0.7472 (mmt90) REVERT: 0 139 TYR cc_start: 0.8111 (m-80) cc_final: 0.7877 (m-80) REVERT: 2 9 GLN cc_start: 0.7605 (OUTLIER) cc_final: 0.6678 (mp10) REVERT: 2 23 LEU cc_start: 0.8500 (OUTLIER) cc_final: 0.8269 (tp) REVERT: 2 45 GLN cc_start: 0.7716 (tm-30) cc_final: 0.7445 (tt0) REVERT: 2 122 ARG cc_start: 0.8475 (OUTLIER) cc_final: 0.7932 (mmt-90) REVERT: 2 139 TYR cc_start: 0.8071 (m-80) cc_final: 0.7648 (m-80) REVERT: 4 9 GLN cc_start: 0.7669 (OUTLIER) cc_final: 0.6267 (mp10) REVERT: 4 24 ILE cc_start: 0.8339 (tp) cc_final: 0.8129 (mt) REVERT: 4 33 ASN cc_start: 0.7427 (OUTLIER) cc_final: 0.6830 (t0) REVERT: 4 122 ARG cc_start: 0.8512 (OUTLIER) cc_final: 0.8028 (mmm160) REVERT: 6 33 ASN cc_start: 0.7752 (OUTLIER) cc_final: 0.6811 (t0) REVERT: 6 34 GLN cc_start: 0.7604 (OUTLIER) cc_final: 0.7302 (tp40) REVERT: 6 151 VAL cc_start: 0.7356 (m) cc_final: 0.6936 (t) REVERT: 8 9 GLN cc_start: 0.7682 (OUTLIER) cc_final: 0.6276 (mp10) REVERT: 8 45 GLN cc_start: 0.7867 (tm-30) cc_final: 0.7652 (tp40) REVERT: 8 50 GLU cc_start: 0.8591 (tp30) cc_final: 0.8326 (tp30) REVERT: 8 92 ARG cc_start: 0.7609 (OUTLIER) cc_final: 0.7234 (tpp-160) REVERT: 8 122 ARG cc_start: 0.8562 (OUTLIER) cc_final: 0.7986 (mmm-85) REVERT: 8 139 TYR cc_start: 0.7958 (m-80) cc_final: 0.7587 (m-80) REVERT: a 9 GLN cc_start: 0.7342 (OUTLIER) cc_final: 0.6190 (mp10) REVERT: a 34 GLN cc_start: 0.7716 (OUTLIER) cc_final: 0.7265 (tp40) REVERT: a 90 ARG cc_start: 0.7393 (mtp85) cc_final: 0.7145 (mtp85) REVERT: a 122 ARG cc_start: 0.8478 (OUTLIER) cc_final: 0.8245 (tpp80) REVERT: a 151 VAL cc_start: 0.7123 (m) cc_final: 0.6821 (t) REVERT: c 4 ILE cc_start: 0.7266 (mt) cc_final: 0.7023 (mm) REVERT: c 29 ASN cc_start: 0.7779 (OUTLIER) cc_final: 0.7407 (t0) REVERT: c 45 GLN cc_start: 0.7795 (tm-30) cc_final: 0.7367 (tp40) REVERT: c 139 TYR cc_start: 0.8137 (m-80) cc_final: 0.7828 (m-80) REVERT: e 150 LEU cc_start: 0.6876 (mp) cc_final: 0.6637 (mp) REVERT: g 9 GLN cc_start: 0.7710 (OUTLIER) cc_final: 0.6760 (mp10) REVERT: g 31 LEU cc_start: 0.8285 (OUTLIER) cc_final: 0.8025 (tt) REVERT: g 90 ARG cc_start: 0.7364 (mtp-110) cc_final: 0.6954 (mtp85) REVERT: i 33 ASN cc_start: 0.7504 (OUTLIER) cc_final: 0.6884 (t0) REVERT: i 122 ARG cc_start: 0.8488 (OUTLIER) cc_final: 0.7946 (mmt-90) REVERT: i 151 VAL cc_start: 0.7150 (m) cc_final: 0.6874 (t) REVERT: k 24 ILE cc_start: 0.8346 (tp) cc_final: 0.8113 (mt) REVERT: k 101 ASN cc_start: 0.3508 (t0) cc_final: 0.3300 (t0) REVERT: k 150 LEU cc_start: 0.5895 (mp) cc_final: 0.5589 (mm) REVERT: k 151 VAL cc_start: 0.7307 (OUTLIER) cc_final: 0.7022 (t) REVERT: m 9 GLN cc_start: 0.7482 (OUTLIER) cc_final: 0.5925 (mp10) REVERT: m 33 ASN cc_start: 0.7693 (OUTLIER) cc_final: 0.7031 (t0) REVERT: m 44 VAL cc_start: 0.8239 (t) cc_final: 0.8008 (t) REVERT: m 122 ARG cc_start: 0.8456 (OUTLIER) cc_final: 0.8047 (mmm-85) REVERT: m 151 VAL cc_start: 0.7135 (t) cc_final: 0.6896 (t) REVERT: A 45 GLN cc_start: 0.7684 (tm-30) cc_final: 0.7314 (tp40) REVERT: A 151 VAL cc_start: 0.7100 (OUTLIER) cc_final: 0.6839 (t) REVERT: o 4 ILE cc_start: 0.7486 (mt) cc_final: 0.7246 (mm) REVERT: o 24 ILE cc_start: 0.8373 (tp) cc_final: 0.8045 (mt) REVERT: o 45 GLN cc_start: 0.7694 (tm-30) cc_final: 0.7332 (tp40) REVERT: o 57 GLN cc_start: 0.7862 (mt0) cc_final: 0.7600 (mm-40) REVERT: o 150 LEU cc_start: 0.6166 (mp) cc_final: 0.5760 (mm) REVERT: o 151 VAL cc_start: 0.7125 (OUTLIER) cc_final: 0.6836 (t) REVERT: q 33 ASN cc_start: 0.7573 (OUTLIER) cc_final: 0.6809 (t0) REVERT: q 90 ARG cc_start: 0.7346 (mtp-110) cc_final: 0.7016 (mtp85) REVERT: q 139 TYR cc_start: 0.8110 (m-80) cc_final: 0.7872 (m-80) REVERT: q 151 VAL cc_start: 0.7453 (OUTLIER) cc_final: 0.7161 (t) REVERT: s 9 GLN cc_start: 0.7641 (OUTLIER) cc_final: 0.6172 (mp10) REVERT: s 34 GLN cc_start: 0.7699 (OUTLIER) cc_final: 0.7009 (mp10) REVERT: s 101 ASN cc_start: 0.3991 (t0) cc_final: 0.3725 (t0) REVERT: s 122 ARG cc_start: 0.8574 (OUTLIER) cc_final: 0.8040 (mmm-85) REVERT: u 9 GLN cc_start: 0.7578 (OUTLIER) cc_final: 0.6471 (mp10) REVERT: u 33 ASN cc_start: 0.7661 (OUTLIER) cc_final: 0.6710 (t0) REVERT: u 90 ARG cc_start: 0.7220 (mtp-110) cc_final: 0.6846 (mtp180) REVERT: u 139 TYR cc_start: 0.8110 (m-80) cc_final: 0.7780 (m-80) REVERT: w 9 GLN cc_start: 0.7607 (OUTLIER) cc_final: 0.6636 (mp10) REVERT: w 34 GLN cc_start: 0.7673 (OUTLIER) cc_final: 0.7417 (mp10) REVERT: w 45 GLN cc_start: 0.7930 (tm-30) cc_final: 0.7361 (tp40) REVERT: w 122 ARG cc_start: 0.8530 (OUTLIER) cc_final: 0.8131 (ttm-80) REVERT: y 6 THR cc_start: 0.6828 (m) cc_final: 0.5593 (m) REVERT: y 9 GLN cc_start: 0.7458 (OUTLIER) cc_final: 0.5864 (mp10) REVERT: y 33 ASN cc_start: 0.7849 (OUTLIER) cc_final: 0.7059 (t0) REVERT: y 122 ARG cc_start: 0.8496 (OUTLIER) cc_final: 0.8259 (tpp80) REVERT: y 139 TYR cc_start: 0.8134 (m-80) cc_final: 0.7933 (m-80) REVERT: y 151 VAL cc_start: 0.7204 (OUTLIER) cc_final: 0.6832 (t) REVERT: AA 9 GLN cc_start: 0.7747 (OUTLIER) cc_final: 0.6552 (mp10) REVERT: AA 44 VAL cc_start: 0.8232 (t) cc_final: 0.8005 (t) REVERT: AA 90 ARG cc_start: 0.7315 (mtp-110) cc_final: 0.6955 (mtp180) REVERT: AC 34 GLN cc_start: 0.7508 (OUTLIER) cc_final: 0.7063 (mp-120) REVERT: AC 48 PHE cc_start: 0.8133 (OUTLIER) cc_final: 0.7491 (t80) REVERT: AC 122 ARG cc_start: 0.8457 (OUTLIER) cc_final: 0.8249 (tpp80) REVERT: AE 9 GLN cc_start: 0.7609 (OUTLIER) cc_final: 0.6489 (mp10) REVERT: AE 24 ILE cc_start: 0.8222 (tp) cc_final: 0.7930 (mt) REVERT: AE 33 ASN cc_start: 0.7761 (OUTLIER) cc_final: 0.7112 (t0) REVERT: AE 48 PHE cc_start: 0.7864 (OUTLIER) cc_final: 0.7016 (t80) REVERT: AE 122 ARG cc_start: 0.8469 (OUTLIER) cc_final: 0.8196 (tpp80) REVERT: AG 9 GLN cc_start: 0.7684 (OUTLIER) cc_final: 0.6412 (mp10) REVERT: AG 33 ASN cc_start: 0.7827 (OUTLIER) cc_final: 0.7195 (t0) REVERT: AG 48 PHE cc_start: 0.7868 (OUTLIER) cc_final: 0.7376 (t80) REVERT: AG 57 GLN cc_start: 0.7892 (mt0) cc_final: 0.7687 (mm-40) REVERT: AG 122 ARG cc_start: 0.8440 (OUTLIER) cc_final: 0.7956 (mmt-90) REVERT: AG 151 VAL cc_start: 0.7239 (OUTLIER) cc_final: 0.6917 (t) REVERT: AI 24 ILE cc_start: 0.8485 (tp) cc_final: 0.8203 (mt) REVERT: AI 29 ASN cc_start: 0.6865 (OUTLIER) cc_final: 0.6579 (t0) REVERT: AI 33 ASN cc_start: 0.7447 (OUTLIER) cc_final: 0.6796 (t0) REVERT: AI 48 PHE cc_start: 0.7979 (OUTLIER) cc_final: 0.7557 (t80) REVERT: AI 122 ARG cc_start: 0.8464 (OUTLIER) cc_final: 0.7882 (mmm-85) REVERT: AK 9 GLN cc_start: 0.7784 (OUTLIER) cc_final: 0.6443 (mp10) REVERT: AK 23 LEU cc_start: 0.8361 (OUTLIER) cc_final: 0.8114 (mt) REVERT: AK 33 ASN cc_start: 0.7639 (OUTLIER) cc_final: 0.7137 (t0) REVERT: AK 48 PHE cc_start: 0.8077 (OUTLIER) cc_final: 0.7573 (t80) REVERT: AK 122 ARG cc_start: 0.8461 (OUTLIER) cc_final: 0.8199 (tpp80) REVERT: AK 139 TYR cc_start: 0.8030 (m-80) cc_final: 0.7456 (m-80) REVERT: AM 9 GLN cc_start: 0.7589 (OUTLIER) cc_final: 0.6350 (mp10) REVERT: AM 23 LEU cc_start: 0.8255 (OUTLIER) cc_final: 0.8021 (tp) REVERT: AM 33 ASN cc_start: 0.7574 (OUTLIER) cc_final: 0.6876 (t0) REVERT: AM 48 PHE cc_start: 0.7990 (OUTLIER) cc_final: 0.7305 (t80) REVERT: AM 57 GLN cc_start: 0.7896 (mm-40) cc_final: 0.7504 (mt0) REVERT: AM 101 ASN cc_start: 0.3399 (t0) cc_final: 0.3186 (t0) REVERT: AM 122 ARG cc_start: 0.8516 (OUTLIER) cc_final: 0.7959 (mmm-85) REVERT: AO 24 ILE cc_start: 0.8272 (tp) cc_final: 0.8008 (mt) REVERT: AO 48 PHE cc_start: 0.7903 (OUTLIER) cc_final: 0.7468 (t80) REVERT: AO 57 GLN cc_start: 0.7903 (mt0) cc_final: 0.7654 (mm-40) REVERT: AO 90 ARG cc_start: 0.7679 (mtp-110) cc_final: 0.7406 (mtp180) REVERT: AO 151 VAL cc_start: 0.7134 (OUTLIER) cc_final: 0.6787 (t) REVERT: AQ 48 PHE cc_start: 0.8037 (OUTLIER) cc_final: 0.7405 (t80) REVERT: AQ 122 ARG cc_start: 0.8534 (OUTLIER) cc_final: 0.8015 (mmm-85) REVERT: AS 9 GLN cc_start: 0.7762 (OUTLIER) cc_final: 0.6653 (mp10) REVERT: AS 48 PHE cc_start: 0.8078 (OUTLIER) cc_final: 0.7383 (t80) REVERT: AS 122 ARG cc_start: 0.8473 (OUTLIER) cc_final: 0.7912 (mmm-85) REVERT: AU 48 PHE cc_start: 0.7997 (OUTLIER) cc_final: 0.7517 (t80) REVERT: AU 150 LEU cc_start: 0.6163 (mp) cc_final: 0.5961 (mm) REVERT: AU 153 THR cc_start: 0.6932 (m) cc_final: 0.6620 (t) REVERT: AW 9 GLN cc_start: 0.7552 (OUTLIER) cc_final: 0.6202 (mp10) REVERT: AW 47 GLN cc_start: 0.8281 (pt0) cc_final: 0.7966 (pt0) REVERT: AW 48 PHE cc_start: 0.7934 (OUTLIER) cc_final: 0.7557 (t80) REVERT: AW 90 ARG cc_start: 0.7528 (mtp-110) cc_final: 0.7181 (mtp85) REVERT: AW 122 ARG cc_start: 0.8457 (OUTLIER) cc_final: 0.8194 (tpp80) REVERT: AW 151 VAL cc_start: 0.7041 (t) cc_final: 0.6819 (t) REVERT: AY 33 ASN cc_start: 0.7479 (OUTLIER) cc_final: 0.6893 (t0) REVERT: AY 48 PHE cc_start: 0.7884 (OUTLIER) cc_final: 0.7410 (t80) REVERT: AY 50 GLU cc_start: 0.8434 (tp30) cc_final: 0.8186 (tp30) REVERT: AY 101 ASN cc_start: 0.3821 (t0) cc_final: 0.3533 (t0) REVERT: AY 122 ARG cc_start: 0.8481 (OUTLIER) cc_final: 0.7954 (mmm-85) REVERT: A0 9 GLN cc_start: 0.7577 (OUTLIER) cc_final: 0.6422 (mp10) REVERT: A0 33 ASN cc_start: 0.7648 (OUTLIER) cc_final: 0.7058 (t0) REVERT: A0 45 GLN cc_start: 0.7849 (tm-30) cc_final: 0.7318 (tp40) REVERT: A0 48 PHE cc_start: 0.7915 (OUTLIER) cc_final: 0.7204 (t80) REVERT: A0 151 VAL cc_start: 0.6883 (m) cc_final: 0.6611 (t) REVERT: A2 4 ILE cc_start: 0.7624 (tp) cc_final: 0.7307 (tt) REVERT: A2 9 GLN cc_start: 0.7392 (OUTLIER) cc_final: 0.6193 (mp10) REVERT: A2 48 PHE cc_start: 0.8007 (OUTLIER) cc_final: 0.7652 (t80) REVERT: A4 9 GLN cc_start: 0.7548 (OUTLIER) cc_final: 0.6394 (mp10) REVERT: A4 122 ARG cc_start: 0.8470 (OUTLIER) cc_final: 0.7914 (mmm-85) REVERT: A6 9 GLN cc_start: 0.7544 (OUTLIER) cc_final: 0.5910 (mp10) REVERT: A6 34 GLN cc_start: 0.7620 (OUTLIER) cc_final: 0.7105 (mp10) REVERT: A6 48 PHE cc_start: 0.7950 (OUTLIER) cc_final: 0.7264 (t80) REVERT: A6 151 VAL cc_start: 0.7248 (m) cc_final: 0.6902 (t) REVERT: A8 9 GLN cc_start: 0.7394 (OUTLIER) cc_final: 0.5847 (mp10) REVERT: A8 33 ASN cc_start: 0.7730 (OUTLIER) cc_final: 0.7128 (t0) REVERT: A8 45 GLN cc_start: 0.7455 (tm-30) cc_final: 0.7109 (tt0) REVERT: A8 48 PHE cc_start: 0.7860 (OUTLIER) cc_final: 0.7193 (t80) REVERT: A8 139 TYR cc_start: 0.8217 (m-80) cc_final: 0.7834 (m-80) REVERT: A8 150 LEU cc_start: 0.6180 (mp) cc_final: 0.5826 (mp) REVERT: A8 151 VAL cc_start: 0.7299 (OUTLIER) cc_final: 0.6987 (t) outliers start: 440 outliers final: 231 residues processed: 1193 average time/residue: 0.5935 time to fit residues: 1206.1193 Evaluate side-chains 1140 residues out of total 6566 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 360 poor density : 780 time to evaluate : 5.027 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 4 ILE Chi-restraints excluded: chain B residue 9 GLN Chi-restraints excluded: chain B residue 13 LEU Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 29 ASN Chi-restraints excluded: chain B residue 31 LEU Chi-restraints excluded: chain B residue 66 ASP Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 9 GLN Chi-restraints excluded: chain D residue 29 ASN Chi-restraints excluded: chain D residue 33 ASN Chi-restraints excluded: chain D residue 48 PHE Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 103 THR Chi-restraints excluded: chain D residue 122 ARG Chi-restraints excluded: chain F residue 4 ILE Chi-restraints excluded: chain F residue 9 GLN Chi-restraints excluded: chain F residue 23 LEU Chi-restraints excluded: chain F residue 29 ASN Chi-restraints excluded: chain F residue 33 ASN Chi-restraints excluded: chain F residue 60 VAL Chi-restraints excluded: chain F residue 75 VAL Chi-restraints excluded: chain F residue 103 THR Chi-restraints excluded: chain F residue 122 ARG Chi-restraints excluded: chain H residue 4 ILE Chi-restraints excluded: chain H residue 9 GLN Chi-restraints excluded: chain H residue 29 ASN Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 103 THR Chi-restraints excluded: chain H residue 122 ARG Chi-restraints excluded: chain H residue 130 VAL Chi-restraints excluded: chain H residue 151 VAL Chi-restraints excluded: chain J residue 9 GLN Chi-restraints excluded: chain J residue 13 LEU Chi-restraints excluded: chain J residue 23 LEU Chi-restraints excluded: chain J residue 29 ASN Chi-restraints excluded: chain J residue 34 GLN Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain J residue 130 VAL Chi-restraints excluded: chain L residue 9 GLN Chi-restraints excluded: chain L residue 13 LEU Chi-restraints excluded: chain L residue 33 ASN Chi-restraints excluded: chain L residue 75 VAL Chi-restraints excluded: chain L residue 122 ARG Chi-restraints excluded: chain L residue 151 VAL Chi-restraints excluded: chain N residue 9 GLN Chi-restraints excluded: chain N residue 29 ASN Chi-restraints excluded: chain N residue 33 ASN Chi-restraints excluded: chain N residue 75 VAL Chi-restraints excluded: chain N residue 89 THR Chi-restraints excluded: chain N residue 103 THR Chi-restraints excluded: chain P residue 9 GLN Chi-restraints excluded: chain P residue 13 LEU Chi-restraints excluded: chain P residue 23 LEU Chi-restraints excluded: chain P residue 29 ASN Chi-restraints excluded: chain P residue 33 ASN Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 94 ILE Chi-restraints excluded: chain P residue 122 ARG Chi-restraints excluded: chain P residue 150 LEU Chi-restraints excluded: chain S residue 4 ILE Chi-restraints excluded: chain S residue 9 GLN Chi-restraints excluded: chain S residue 23 LEU Chi-restraints excluded: chain S residue 31 LEU Chi-restraints excluded: chain S residue 69 VAL Chi-restraints excluded: chain S residue 75 VAL Chi-restraints excluded: chain U residue 9 GLN Chi-restraints excluded: chain U residue 13 LEU Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 33 ASN Chi-restraints excluded: chain U residue 48 PHE Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 103 THR Chi-restraints excluded: chain U residue 122 ARG Chi-restraints excluded: chain U residue 130 VAL Chi-restraints excluded: chain W residue 9 GLN Chi-restraints excluded: chain W residue 13 LEU Chi-restraints excluded: chain W residue 75 VAL Chi-restraints excluded: chain W residue 122 ARG Chi-restraints excluded: chain Y residue 9 GLN Chi-restraints excluded: chain Y residue 23 LEU Chi-restraints excluded: chain Y residue 29 ASN Chi-restraints excluded: chain Y residue 31 LEU Chi-restraints excluded: chain Y residue 69 VAL Chi-restraints excluded: chain Y residue 122 ARG Chi-restraints excluded: chain 0 residue 4 ILE Chi-restraints excluded: chain 0 residue 9 GLN Chi-restraints excluded: chain 0 residue 13 LEU Chi-restraints excluded: chain 0 residue 29 ASN Chi-restraints excluded: chain 0 residue 33 ASN Chi-restraints excluded: chain 0 residue 34 GLN Chi-restraints excluded: chain 0 residue 75 VAL Chi-restraints excluded: chain 0 residue 122 ARG Chi-restraints excluded: chain 2 residue 4 ILE Chi-restraints excluded: chain 2 residue 9 GLN Chi-restraints excluded: chain 2 residue 23 LEU Chi-restraints excluded: chain 2 residue 29 ASN Chi-restraints excluded: chain 2 residue 60 VAL Chi-restraints excluded: chain 2 residue 75 VAL Chi-restraints excluded: chain 2 residue 93 ILE Chi-restraints excluded: chain 2 residue 122 ARG Chi-restraints excluded: chain 4 residue 9 GLN Chi-restraints excluded: chain 4 residue 33 ASN Chi-restraints excluded: chain 4 residue 75 VAL Chi-restraints excluded: chain 4 residue 103 THR Chi-restraints excluded: chain 4 residue 122 ARG Chi-restraints excluded: chain 6 residue 13 LEU Chi-restraints excluded: chain 6 residue 23 LEU Chi-restraints excluded: chain 6 residue 33 ASN Chi-restraints excluded: chain 6 residue 34 GLN Chi-restraints excluded: chain 6 residue 75 VAL Chi-restraints excluded: chain 6 residue 93 ILE Chi-restraints excluded: chain 8 residue 9 GLN Chi-restraints excluded: chain 8 residue 29 ASN Chi-restraints excluded: chain 8 residue 75 VAL Chi-restraints excluded: chain 8 residue 92 ARG Chi-restraints excluded: chain 8 residue 103 THR Chi-restraints excluded: chain 8 residue 122 ARG Chi-restraints excluded: chain a residue 4 ILE Chi-restraints excluded: chain a residue 9 GLN Chi-restraints excluded: chain a residue 29 ASN Chi-restraints excluded: chain a residue 34 GLN Chi-restraints excluded: chain a residue 75 VAL Chi-restraints excluded: chain a residue 93 ILE Chi-restraints excluded: chain a residue 122 ARG Chi-restraints excluded: chain a residue 130 VAL Chi-restraints excluded: chain a residue 140 ASN Chi-restraints excluded: chain c residue 23 LEU Chi-restraints excluded: chain c residue 29 ASN Chi-restraints excluded: chain c residue 75 VAL Chi-restraints excluded: chain c residue 103 THR Chi-restraints excluded: chain c residue 107 THR Chi-restraints excluded: chain c residue 130 VAL Chi-restraints excluded: chain e residue 4 ILE Chi-restraints excluded: chain e residue 9 GLN Chi-restraints excluded: chain e residue 29 ASN Chi-restraints excluded: chain e residue 75 VAL Chi-restraints excluded: chain e residue 103 THR Chi-restraints excluded: chain e residue 122 ARG Chi-restraints excluded: chain e residue 130 VAL Chi-restraints excluded: chain e residue 140 ASN Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 9 GLN Chi-restraints excluded: chain g residue 13 LEU Chi-restraints excluded: chain g residue 29 ASN Chi-restraints excluded: chain g residue 31 LEU Chi-restraints excluded: chain g residue 75 VAL Chi-restraints excluded: chain g residue 130 VAL Chi-restraints excluded: chain i residue 4 ILE Chi-restraints excluded: chain i residue 9 GLN Chi-restraints excluded: chain i residue 29 ASN Chi-restraints excluded: chain i residue 33 ASN Chi-restraints excluded: chain i residue 69 VAL Chi-restraints excluded: chain i residue 75 VAL Chi-restraints excluded: chain i residue 122 ARG Chi-restraints excluded: chain k residue 9 GLN Chi-restraints excluded: chain k residue 29 ASN Chi-restraints excluded: chain k residue 34 GLN Chi-restraints excluded: chain k residue 103 THR Chi-restraints excluded: chain k residue 107 THR Chi-restraints excluded: chain k residue 130 VAL Chi-restraints excluded: chain k residue 151 VAL Chi-restraints excluded: chain m residue 4 ILE Chi-restraints excluded: chain m residue 9 GLN Chi-restraints excluded: chain m residue 29 ASN Chi-restraints excluded: chain m residue 33 ASN Chi-restraints excluded: chain m residue 75 VAL Chi-restraints excluded: chain m residue 122 ARG Chi-restraints excluded: chain A residue 4 ILE Chi-restraints excluded: chain A residue 9 GLN Chi-restraints excluded: chain A residue 23 LEU Chi-restraints excluded: chain A residue 29 ASN Chi-restraints excluded: chain A residue 75 VAL Chi-restraints excluded: chain A residue 122 ARG Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 151 VAL Chi-restraints excluded: chain A residue 153 THR Chi-restraints excluded: chain o residue 9 GLN Chi-restraints excluded: chain o residue 13 LEU Chi-restraints excluded: chain o residue 29 ASN Chi-restraints excluded: chain o residue 75 VAL Chi-restraints excluded: chain o residue 103 THR Chi-restraints excluded: chain o residue 151 VAL Chi-restraints excluded: chain q residue 4 ILE Chi-restraints excluded: chain q residue 13 LEU Chi-restraints excluded: chain q residue 23 LEU Chi-restraints excluded: chain q residue 33 ASN Chi-restraints excluded: chain q residue 34 GLN Chi-restraints excluded: chain q residue 69 VAL Chi-restraints excluded: chain q residue 75 VAL Chi-restraints excluded: chain q residue 89 THR Chi-restraints excluded: chain q residue 140 ASN Chi-restraints excluded: chain q residue 151 VAL Chi-restraints excluded: chain q residue 153 THR Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 6 THR Chi-restraints excluded: chain s residue 9 GLN Chi-restraints excluded: chain s residue 34 GLN Chi-restraints excluded: chain s residue 122 ARG Chi-restraints excluded: chain s residue 130 VAL Chi-restraints excluded: chain u residue 4 ILE Chi-restraints excluded: chain u residue 9 GLN Chi-restraints excluded: chain u residue 13 LEU Chi-restraints excluded: chain u residue 23 LEU Chi-restraints excluded: chain u residue 29 ASN Chi-restraints excluded: chain u residue 33 ASN Chi-restraints excluded: chain u residue 75 VAL Chi-restraints excluded: chain u residue 130 VAL Chi-restraints excluded: chain w residue 9 GLN Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 29 ASN Chi-restraints excluded: chain w residue 34 GLN Chi-restraints excluded: chain w residue 75 VAL Chi-restraints excluded: chain w residue 89 THR Chi-restraints excluded: chain w residue 122 ARG Chi-restraints excluded: chain w residue 153 THR Chi-restraints excluded: chain y residue 9 GLN Chi-restraints excluded: chain y residue 23 LEU Chi-restraints excluded: chain y residue 29 ASN Chi-restraints excluded: chain y residue 33 ASN Chi-restraints excluded: chain y residue 75 VAL Chi-restraints excluded: chain y residue 103 THR Chi-restraints excluded: chain y residue 107 THR Chi-restraints excluded: chain y residue 122 ARG Chi-restraints excluded: chain y residue 151 VAL Chi-restraints excluded: chain y residue 153 THR Chi-restraints excluded: chain AA residue 9 GLN Chi-restraints excluded: chain AA residue 13 LEU Chi-restraints excluded: chain AA residue 23 LEU Chi-restraints excluded: chain AA residue 60 VAL Chi-restraints excluded: chain AA residue 75 VAL Chi-restraints excluded: chain AA residue 122 ARG Chi-restraints excluded: chain AA residue 153 THR Chi-restraints excluded: chain AC residue 29 ASN Chi-restraints excluded: chain AC residue 34 GLN Chi-restraints excluded: chain AC residue 48 PHE Chi-restraints excluded: chain AC residue 64 ASP Chi-restraints excluded: chain AC residue 75 VAL Chi-restraints excluded: chain AC residue 122 ARG Chi-restraints excluded: chain AC residue 140 ASN Chi-restraints excluded: chain AE residue 4 ILE Chi-restraints excluded: chain AE residue 9 GLN Chi-restraints excluded: chain AE residue 29 ASN Chi-restraints excluded: chain AE residue 33 ASN Chi-restraints excluded: chain AE residue 48 PHE Chi-restraints excluded: chain AE residue 60 VAL Chi-restraints excluded: chain AE residue 75 VAL Chi-restraints excluded: chain AE residue 103 THR Chi-restraints excluded: chain AE residue 122 ARG Chi-restraints excluded: chain AG residue 4 ILE Chi-restraints excluded: chain AG residue 9 GLN Chi-restraints excluded: chain AG residue 33 ASN Chi-restraints excluded: chain AG residue 48 PHE Chi-restraints excluded: chain AG residue 75 VAL Chi-restraints excluded: chain AG residue 107 THR Chi-restraints excluded: chain AG residue 122 ARG Chi-restraints excluded: chain AG residue 151 VAL Chi-restraints excluded: chain AI residue 4 ILE Chi-restraints excluded: chain AI residue 9 GLN Chi-restraints excluded: chain AI residue 29 ASN Chi-restraints excluded: chain AI residue 33 ASN Chi-restraints excluded: chain AI residue 48 PHE Chi-restraints excluded: chain AI residue 69 VAL Chi-restraints excluded: chain AI residue 103 THR Chi-restraints excluded: chain AI residue 122 ARG Chi-restraints excluded: chain AI residue 140 ASN Chi-restraints excluded: chain AK residue 9 GLN Chi-restraints excluded: chain AK residue 13 LEU Chi-restraints excluded: chain AK residue 23 LEU Chi-restraints excluded: chain AK residue 33 ASN Chi-restraints excluded: chain AK residue 48 PHE Chi-restraints excluded: chain AK residue 75 VAL Chi-restraints excluded: chain AK residue 103 THR Chi-restraints excluded: chain AK residue 122 ARG Chi-restraints excluded: chain AM residue 9 GLN Chi-restraints excluded: chain AM residue 23 LEU Chi-restraints excluded: chain AM residue 33 ASN Chi-restraints excluded: chain AM residue 48 PHE Chi-restraints excluded: chain AM residue 75 VAL Chi-restraints excluded: chain AM residue 122 ARG Chi-restraints excluded: chain AO residue 9 GLN Chi-restraints excluded: chain AO residue 48 PHE Chi-restraints excluded: chain AO residue 75 VAL Chi-restraints excluded: chain AO residue 103 THR Chi-restraints excluded: chain AO residue 122 ARG Chi-restraints excluded: chain AO residue 130 VAL Chi-restraints excluded: chain AO residue 151 VAL Chi-restraints excluded: chain AQ residue 4 ILE Chi-restraints excluded: chain AQ residue 23 LEU Chi-restraints excluded: chain AQ residue 48 PHE Chi-restraints excluded: chain AQ residue 60 VAL Chi-restraints excluded: chain AQ residue 75 VAL Chi-restraints excluded: chain AQ residue 103 THR Chi-restraints excluded: chain AQ residue 122 ARG Chi-restraints excluded: chain AQ residue 140 ASN Chi-restraints excluded: chain AS residue 9 GLN Chi-restraints excluded: chain AS residue 48 PHE Chi-restraints excluded: chain AS residue 75 VAL Chi-restraints excluded: chain AS residue 122 ARG Chi-restraints excluded: chain AS residue 130 VAL Chi-restraints excluded: chain AU residue 4 ILE Chi-restraints excluded: chain AU residue 9 GLN Chi-restraints excluded: chain AU residue 48 PHE Chi-restraints excluded: chain AU residue 75 VAL Chi-restraints excluded: chain AU residue 89 THR Chi-restraints excluded: chain AW residue 9 GLN Chi-restraints excluded: chain AW residue 23 LEU Chi-restraints excluded: chain AW residue 48 PHE Chi-restraints excluded: chain AW residue 60 VAL Chi-restraints excluded: chain AW residue 75 VAL Chi-restraints excluded: chain AW residue 122 ARG Chi-restraints excluded: chain AW residue 140 ASN Chi-restraints excluded: chain AW residue 153 THR Chi-restraints excluded: chain AY residue 9 GLN Chi-restraints excluded: chain AY residue 33 ASN Chi-restraints excluded: chain AY residue 48 PHE Chi-restraints excluded: chain AY residue 103 THR Chi-restraints excluded: chain AY residue 122 ARG Chi-restraints excluded: chain A0 residue 4 ILE Chi-restraints excluded: chain A0 residue 9 GLN Chi-restraints excluded: chain A0 residue 13 LEU Chi-restraints excluded: chain A0 residue 29 ASN Chi-restraints excluded: chain A0 residue 33 ASN Chi-restraints excluded: chain A0 residue 48 PHE Chi-restraints excluded: chain A0 residue 75 VAL Chi-restraints excluded: chain A0 residue 130 VAL Chi-restraints excluded: chain A2 residue 9 GLN Chi-restraints excluded: chain A2 residue 23 LEU Chi-restraints excluded: chain A2 residue 48 PHE Chi-restraints excluded: chain A2 residue 60 VAL Chi-restraints excluded: chain A2 residue 75 VAL Chi-restraints excluded: chain A2 residue 103 THR Chi-restraints excluded: chain A2 residue 130 VAL Chi-restraints excluded: chain A2 residue 140 ASN Chi-restraints excluded: chain A4 residue 4 ILE Chi-restraints excluded: chain A4 residue 9 GLN Chi-restraints excluded: chain A4 residue 13 LEU Chi-restraints excluded: chain A4 residue 103 THR Chi-restraints excluded: chain A4 residue 122 ARG Chi-restraints excluded: chain A4 residue 130 VAL Chi-restraints excluded: chain A6 residue 9 GLN Chi-restraints excluded: chain A6 residue 33 ASN Chi-restraints excluded: chain A6 residue 34 GLN Chi-restraints excluded: chain A6 residue 48 PHE Chi-restraints excluded: chain A6 residue 75 VAL Chi-restraints excluded: chain A6 residue 89 THR Chi-restraints excluded: chain A6 residue 107 THR Chi-restraints excluded: chain A8 residue 9 GLN Chi-restraints excluded: chain A8 residue 33 ASN Chi-restraints excluded: chain A8 residue 48 PHE Chi-restraints excluded: chain A8 residue 69 VAL Chi-restraints excluded: chain A8 residue 75 VAL Chi-restraints excluded: chain A8 residue 103 THR Chi-restraints excluded: chain A8 residue 122 ARG Chi-restraints excluded: chain A8 residue 130 VAL Chi-restraints excluded: chain A8 residue 140 ASN Chi-restraints excluded: chain A8 residue 151 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 735 random chunks: chunk 685 optimal weight: 0.9980 chunk 80 optimal weight: 1.9990 chunk 405 optimal weight: 0.1980 chunk 519 optimal weight: 2.9990 chunk 402 optimal weight: 3.9990 chunk 598 optimal weight: 7.9990 chunk 397 optimal weight: 0.9990 chunk 708 optimal weight: 10.0000 chunk 443 optimal weight: 9.9990 chunk 431 optimal weight: 7.9990 chunk 327 optimal weight: 5.9990 overall best weight: 1.4386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 57 GLN D 57 GLN ** D 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 57 GLN L 33 ASN ** L 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 47 GLN ** P 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 34 GLN U 33 ASN ** U 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 47 GLN ** U 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 47 GLN ** W 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 57 GLN ** 2 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 57 GLN ** 8 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 33 ASN ** a 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 57 GLN c 29 ASN ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 101 ASN ** e 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 57 GLN ** k 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 33 ASN m 34 GLN ** m 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 57 GLN o 33 ASN ** o 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 33 ASN ** q 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 33 ASN ** u 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 57 GLN ** w 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 29 ASN AA 47 GLN AA 57 GLN ** AA 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 9 GLN ** AC 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 57 GLN ** AC 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 57 GLN ** AM 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 38 GLN ** AM 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 57 GLN ** AS 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 57 GLN ** AW 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 57 GLN ** AW 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 29 ASN AY 57 GLN ** AY 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 29 ASN ** A0 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 57 GLN ** A0 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 57 GLN ** A4 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 33 ASN ** A6 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 57 GLN ** A6 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A8 33 ASN A8 57 GLN Total number of N/Q/H flips: 42 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7726 moved from start: 0.6599 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 64484 Z= 0.195 Angle : 0.725 12.547 88788 Z= 0.354 Chirality : 0.043 0.226 10535 Planarity : 0.006 0.072 11123 Dihedral : 18.067 168.582 10585 Min Nonbonded Distance : 2.182 Molprobity Statistics. All-atom Clashscore : 17.01 Ramachandran Plot: Outliers : 1.92 % Allowed : 8.44 % Favored : 89.64 % Rotamer: Outliers : 7.05 % Allowed : 22.45 % Favored : 70.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.70 (0.09), residues: 7644 helix: -1.13 (0.08), residues: 3822 sheet: None (None), residues: 0 loop : -2.53 (0.10), residues: 3822 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRPAA 152 PHE 0.010 0.001 PHE F 35 TYR 0.013 0.001 TYRAI 139 ARG 0.005 0.001 ARG L 90 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1241 residues out of total 6566 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 421 poor density : 820 time to evaluate : 5.980 Fit side-chains REVERT: B 9 GLN cc_start: 0.7358 (OUTLIER) cc_final: 0.6309 (mp10) REVERT: B 23 LEU cc_start: 0.8259 (OUTLIER) cc_final: 0.7771 (tt) REVERT: B 50 GLU cc_start: 0.8613 (tp30) cc_final: 0.8349 (tp30) REVERT: B 139 TYR cc_start: 0.8117 (m-80) cc_final: 0.7738 (m-80) REVERT: D 9 GLN cc_start: 0.7416 (OUTLIER) cc_final: 0.6185 (mp10) REVERT: D 24 ILE cc_start: 0.8041 (tp) cc_final: 0.7639 (mt) REVERT: D 48 PHE cc_start: 0.8034 (OUTLIER) cc_final: 0.7346 (t80) REVERT: D 122 ARG cc_start: 0.8464 (OUTLIER) cc_final: 0.7977 (mmm160) REVERT: D 139 TYR cc_start: 0.7969 (m-80) cc_final: 0.7647 (m-80) REVERT: F 9 GLN cc_start: 0.7691 (OUTLIER) cc_final: 0.6661 (mp10) REVERT: F 122 ARG cc_start: 0.8429 (OUTLIER) cc_final: 0.7949 (mmt-90) REVERT: H 9 GLN cc_start: 0.7678 (OUTLIER) cc_final: 0.6857 (mp10) REVERT: H 122 ARG cc_start: 0.8405 (OUTLIER) cc_final: 0.7871 (mmm-85) REVERT: H 151 VAL cc_start: 0.7459 (OUTLIER) cc_final: 0.7084 (t) REVERT: J 9 GLN cc_start: 0.7418 (OUTLIER) cc_final: 0.6482 (mp10) REVERT: J 34 GLN cc_start: 0.7501 (OUTLIER) cc_final: 0.7020 (tp-100) REVERT: J 139 TYR cc_start: 0.8017 (m-80) cc_final: 0.7757 (m-80) REVERT: L 9 GLN cc_start: 0.7745 (OUTLIER) cc_final: 0.6741 (mp10) REVERT: L 33 ASN cc_start: 0.7441 (OUTLIER) cc_final: 0.6872 (t0) REVERT: N 34 GLN cc_start: 0.7774 (OUTLIER) cc_final: 0.7342 (mp10) REVERT: N 57 GLN cc_start: 0.7866 (mt0) cc_final: 0.7639 (mm-40) REVERT: N 139 TYR cc_start: 0.8102 (m-80) cc_final: 0.7824 (m-80) REVERT: P 9 GLN cc_start: 0.7428 (OUTLIER) cc_final: 0.5994 (mp10) REVERT: P 122 ARG cc_start: 0.8407 (OUTLIER) cc_final: 0.7896 (mmm-85) REVERT: P 139 TYR cc_start: 0.7996 (m-80) cc_final: 0.7574 (m-80) REVERT: P 150 LEU cc_start: 0.5859 (OUTLIER) cc_final: 0.5462 (mm) REVERT: S 31 LEU cc_start: 0.8226 (OUTLIER) cc_final: 0.7886 (tt) REVERT: S 34 GLN cc_start: 0.7563 (OUTLIER) cc_final: 0.6799 (tp-100) REVERT: S 45 GLN cc_start: 0.7856 (tm-30) cc_final: 0.7494 (tp40) REVERT: S 50 GLU cc_start: 0.8560 (tp30) cc_final: 0.8261 (tp30) REVERT: U 9 GLN cc_start: 0.7295 (OUTLIER) cc_final: 0.5972 (mp10) REVERT: U 33 ASN cc_start: 0.7604 (OUTLIER) cc_final: 0.7076 (t0) REVERT: U 122 ARG cc_start: 0.8360 (OUTLIER) cc_final: 0.7791 (mmm-85) REVERT: W 9 GLN cc_start: 0.7592 (OUTLIER) cc_final: 0.6110 (mp10) REVERT: W 90 ARG cc_start: 0.7080 (mtp-110) cc_final: 0.6819 (mtp85) REVERT: W 122 ARG cc_start: 0.8381 (OUTLIER) cc_final: 0.7936 (mmt-90) REVERT: W 139 TYR cc_start: 0.8006 (m-80) cc_final: 0.7765 (m-80) REVERT: W 151 VAL cc_start: 0.7105 (m) cc_final: 0.6746 (t) REVERT: Y 9 GLN cc_start: 0.7550 (OUTLIER) cc_final: 0.6289 (mp10) REVERT: Y 31 LEU cc_start: 0.8089 (OUTLIER) cc_final: 0.7843 (tt) REVERT: Y 45 GLN cc_start: 0.7723 (tm-30) cc_final: 0.7374 (tp40) REVERT: Y 90 ARG cc_start: 0.7472 (mtp-110) cc_final: 0.7252 (mtp180) REVERT: Y 122 ARG cc_start: 0.8452 (OUTLIER) cc_final: 0.7622 (mmt90) REVERT: Y 139 TYR cc_start: 0.7997 (m-80) cc_final: 0.7703 (m-80) REVERT: Y 151 VAL cc_start: 0.7210 (OUTLIER) cc_final: 0.6938 (t) REVERT: 0 9 GLN cc_start: 0.7499 (OUTLIER) cc_final: 0.6278 (mp10) REVERT: 0 122 ARG cc_start: 0.8357 (OUTLIER) cc_final: 0.7886 (mmt-90) REVERT: 0 139 TYR cc_start: 0.8075 (m-80) cc_final: 0.7874 (m-80) REVERT: 2 9 GLN cc_start: 0.7568 (OUTLIER) cc_final: 0.6718 (mp10) REVERT: 2 23 LEU cc_start: 0.8416 (OUTLIER) cc_final: 0.8196 (tp) REVERT: 2 45 GLN cc_start: 0.7543 (tm-30) cc_final: 0.7284 (tt0) REVERT: 2 122 ARG cc_start: 0.8376 (OUTLIER) cc_final: 0.7838 (mmt-90) REVERT: 2 139 TYR cc_start: 0.8139 (m-80) cc_final: 0.7776 (m-80) REVERT: 4 9 GLN cc_start: 0.7655 (OUTLIER) cc_final: 0.6179 (mp10) REVERT: 4 24 ILE cc_start: 0.8370 (tp) cc_final: 0.8138 (mt) REVERT: 4 122 ARG cc_start: 0.8468 (OUTLIER) cc_final: 0.7891 (mmm160) REVERT: 6 45 GLN cc_start: 0.7638 (tm-30) cc_final: 0.7131 (tp40) REVERT: 6 151 VAL cc_start: 0.7267 (OUTLIER) cc_final: 0.6844 (t) REVERT: 8 9 GLN cc_start: 0.7673 (OUTLIER) cc_final: 0.6364 (mp10) REVERT: 8 45 GLN cc_start: 0.7855 (tm-30) cc_final: 0.7623 (tp40) REVERT: 8 50 GLU cc_start: 0.8529 (tp30) cc_final: 0.8246 (tp30) REVERT: 8 92 ARG cc_start: 0.7521 (OUTLIER) cc_final: 0.7197 (tpp-160) REVERT: 8 122 ARG cc_start: 0.8466 (OUTLIER) cc_final: 0.7925 (mmm-85) REVERT: 8 139 TYR cc_start: 0.7939 (m-80) cc_final: 0.7616 (m-80) REVERT: a 9 GLN cc_start: 0.7273 (OUTLIER) cc_final: 0.6234 (mp10) REVERT: a 31 LEU cc_start: 0.8251 (OUTLIER) cc_final: 0.7754 (tt) REVERT: a 33 ASN cc_start: 0.7638 (OUTLIER) cc_final: 0.7049 (t0) REVERT: a 34 GLN cc_start: 0.7667 (OUTLIER) cc_final: 0.7183 (tp40) REVERT: a 90 ARG cc_start: 0.7447 (mtp85) cc_final: 0.7087 (mtp85) REVERT: a 122 ARG cc_start: 0.8396 (OUTLIER) cc_final: 0.7901 (mmm-85) REVERT: a 151 VAL cc_start: 0.7114 (m) cc_final: 0.6794 (t) REVERT: c 4 ILE cc_start: 0.7219 (mt) cc_final: 0.6996 (mm) REVERT: c 45 GLN cc_start: 0.7719 (tm-30) cc_final: 0.7439 (tp40) REVERT: c 139 TYR cc_start: 0.8084 (m-80) cc_final: 0.7857 (m-80) REVERT: e 31 LEU cc_start: 0.8119 (OUTLIER) cc_final: 0.7805 (tt) REVERT: e 122 ARG cc_start: 0.8421 (OUTLIER) cc_final: 0.7735 (mmm-85) REVERT: g 9 GLN cc_start: 0.7652 (OUTLIER) cc_final: 0.6719 (mp10) REVERT: g 31 LEU cc_start: 0.8265 (OUTLIER) cc_final: 0.8008 (tt) REVERT: g 90 ARG cc_start: 0.7389 (mtp-110) cc_final: 0.6951 (mtp85) REVERT: i 9 GLN cc_start: 0.7568 (OUTLIER) cc_final: 0.6466 (mp10) REVERT: i 45 GLN cc_start: 0.7889 (tm-30) cc_final: 0.7687 (tp40) REVERT: i 139 TYR cc_start: 0.8003 (m-80) cc_final: 0.7640 (m-80) REVERT: i 151 VAL cc_start: 0.7041 (OUTLIER) cc_final: 0.6765 (t) REVERT: k 24 ILE cc_start: 0.8335 (tp) cc_final: 0.8117 (mt) REVERT: k 101 ASN cc_start: 0.3383 (t0) cc_final: 0.3174 (t0) REVERT: k 151 VAL cc_start: 0.7201 (OUTLIER) cc_final: 0.6923 (t) REVERT: m 9 GLN cc_start: 0.7379 (OUTLIER) cc_final: 0.5709 (mp10) REVERT: m 33 ASN cc_start: 0.7470 (OUTLIER) cc_final: 0.6549 (t0) REVERT: m 34 GLN cc_start: 0.7138 (OUTLIER) cc_final: 0.6730 (tp-100) REVERT: m 44 VAL cc_start: 0.8218 (t) cc_final: 0.7993 (t) REVERT: m 122 ARG cc_start: 0.8438 (OUTLIER) cc_final: 0.8061 (mmm-85) REVERT: m 151 VAL cc_start: 0.6995 (t) cc_final: 0.6772 (t) REVERT: A 9 GLN cc_start: 0.7651 (OUTLIER) cc_final: 0.6275 (mp10) REVERT: A 45 GLN cc_start: 0.7584 (tm-30) cc_final: 0.7343 (tp40) REVERT: A 139 TYR cc_start: 0.8125 (m-80) cc_final: 0.7753 (m-80) REVERT: A 151 VAL cc_start: 0.7135 (OUTLIER) cc_final: 0.6850 (t) REVERT: o 24 ILE cc_start: 0.8362 (tp) cc_final: 0.8084 (mt) REVERT: o 33 ASN cc_start: 0.7737 (OUTLIER) cc_final: 0.7166 (t0) REVERT: o 57 GLN cc_start: 0.7861 (mt0) cc_final: 0.7617 (mm-40) REVERT: o 150 LEU cc_start: 0.6007 (mp) cc_final: 0.5711 (mm) REVERT: o 151 VAL cc_start: 0.6980 (OUTLIER) cc_final: 0.6713 (t) REVERT: q 33 ASN cc_start: 0.7367 (OUTLIER) cc_final: 0.6418 (t0) REVERT: q 90 ARG cc_start: 0.7352 (mtp-110) cc_final: 0.6981 (mtp85) REVERT: q 139 TYR cc_start: 0.8103 (m-80) cc_final: 0.7903 (m-80) REVERT: q 151 VAL cc_start: 0.7426 (OUTLIER) cc_final: 0.7134 (t) REVERT: s 9 GLN cc_start: 0.7689 (OUTLIER) cc_final: 0.6309 (mp10) REVERT: s 34 GLN cc_start: 0.7683 (OUTLIER) cc_final: 0.7022 (mp10) REVERT: s 122 ARG cc_start: 0.8585 (OUTLIER) cc_final: 0.8077 (mmm-85) REVERT: u 9 GLN cc_start: 0.7586 (OUTLIER) cc_final: 0.6571 (mp10) REVERT: u 33 ASN cc_start: 0.7576 (OUTLIER) cc_final: 0.6559 (t0) REVERT: u 90 ARG cc_start: 0.7203 (mtp-110) cc_final: 0.6842 (mtp180) REVERT: w 9 GLN cc_start: 0.7531 (OUTLIER) cc_final: 0.6599 (mp10) REVERT: w 34 GLN cc_start: 0.7623 (OUTLIER) cc_final: 0.7408 (mp10) REVERT: w 45 GLN cc_start: 0.7944 (tm-30) cc_final: 0.7408 (tp40) REVERT: w 122 ARG cc_start: 0.8477 (OUTLIER) cc_final: 0.8099 (ttm-80) REVERT: y 6 THR cc_start: 0.6848 (m) cc_final: 0.5523 (m) REVERT: y 9 GLN cc_start: 0.7380 (OUTLIER) cc_final: 0.5816 (mp10) REVERT: y 48 PHE cc_start: 0.8008 (OUTLIER) cc_final: 0.7254 (t80) REVERT: y 122 ARG cc_start: 0.8447 (OUTLIER) cc_final: 0.7843 (mmm-85) REVERT: y 139 TYR cc_start: 0.8118 (m-80) cc_final: 0.7897 (m-80) REVERT: y 151 VAL cc_start: 0.7243 (OUTLIER) cc_final: 0.6851 (t) REVERT: AA 9 GLN cc_start: 0.7660 (OUTLIER) cc_final: 0.6593 (mp10) REVERT: AA 44 VAL cc_start: 0.8214 (t) cc_final: 0.7994 (t) REVERT: AA 90 ARG cc_start: 0.7295 (mtp-110) cc_final: 0.7062 (mtp180) REVERT: AA 122 ARG cc_start: 0.8353 (OUTLIER) cc_final: 0.7675 (mmm-85) REVERT: AC 34 GLN cc_start: 0.7450 (OUTLIER) cc_final: 0.7103 (mp-120) REVERT: AC 48 PHE cc_start: 0.8142 (OUTLIER) cc_final: 0.7492 (t80) REVERT: AC 150 LEU cc_start: 0.6402 (mp) cc_final: 0.6045 (mm) REVERT: AE 9 GLN cc_start: 0.7476 (OUTLIER) cc_final: 0.6416 (mp10) REVERT: AE 24 ILE cc_start: 0.8262 (tp) cc_final: 0.8056 (mt) REVERT: AE 48 PHE cc_start: 0.7814 (OUTLIER) cc_final: 0.7005 (t80) REVERT: AG 9 GLN cc_start: 0.7669 (OUTLIER) cc_final: 0.6565 (mp10) REVERT: AG 31 LEU cc_start: 0.8140 (OUTLIER) cc_final: 0.7924 (tt) REVERT: AG 57 GLN cc_start: 0.7912 (mt0) cc_final: 0.7710 (mm-40) REVERT: AG 122 ARG cc_start: 0.8388 (OUTLIER) cc_final: 0.7918 (mmt-90) REVERT: AG 151 VAL cc_start: 0.7222 (OUTLIER) cc_final: 0.6923 (t) REVERT: AI 9 GLN cc_start: 0.7778 (OUTLIER) cc_final: 0.6653 (mp10) REVERT: AI 24 ILE cc_start: 0.8510 (tp) cc_final: 0.8214 (mt) REVERT: AI 48 PHE cc_start: 0.7987 (OUTLIER) cc_final: 0.7613 (t80) REVERT: AI 122 ARG cc_start: 0.8445 (OUTLIER) cc_final: 0.7828 (mmm-85) REVERT: AK 9 GLN cc_start: 0.7702 (OUTLIER) cc_final: 0.6366 (mp10) REVERT: AK 23 LEU cc_start: 0.8330 (OUTLIER) cc_final: 0.8103 (mt) REVERT: AK 48 PHE cc_start: 0.8068 (OUTLIER) cc_final: 0.7522 (t80) REVERT: AK 139 TYR cc_start: 0.7998 (m-80) cc_final: 0.7278 (m-80) REVERT: AM 9 GLN cc_start: 0.7554 (OUTLIER) cc_final: 0.6340 (mp10) REVERT: AM 23 LEU cc_start: 0.8249 (OUTLIER) cc_final: 0.8002 (tp) REVERT: AM 38 GLN cc_start: 0.8107 (OUTLIER) cc_final: 0.7334 (tp-100) REVERT: AM 45 GLN cc_start: 0.7661 (tm-30) cc_final: 0.7415 (tp-100) REVERT: AM 48 PHE cc_start: 0.7961 (OUTLIER) cc_final: 0.7227 (t80) REVERT: AM 57 GLN cc_start: 0.7907 (mm-40) cc_final: 0.7484 (mt0) REVERT: AM 122 ARG cc_start: 0.8492 (OUTLIER) cc_final: 0.7920 (mmm-85) REVERT: AM 151 VAL cc_start: 0.7175 (OUTLIER) cc_final: 0.6805 (t) REVERT: AO 24 ILE cc_start: 0.8231 (tp) cc_final: 0.8001 (mt) REVERT: AO 48 PHE cc_start: 0.7913 (OUTLIER) cc_final: 0.7476 (t80) REVERT: AO 57 GLN cc_start: 0.7925 (mt0) cc_final: 0.7680 (mm-40) REVERT: AO 90 ARG cc_start: 0.7666 (mtp-110) cc_final: 0.7388 (mtp180) REVERT: AO 151 VAL cc_start: 0.7129 (OUTLIER) cc_final: 0.6787 (t) REVERT: AQ 139 TYR cc_start: 0.7992 (m-80) cc_final: 0.7509 (m-80) REVERT: AS 9 GLN cc_start: 0.7747 (OUTLIER) cc_final: 0.6635 (mp10) REVERT: AS 48 PHE cc_start: 0.8079 (OUTLIER) cc_final: 0.7435 (t80) REVERT: AS 122 ARG cc_start: 0.8392 (OUTLIER) cc_final: 0.7850 (mmm-85) REVERT: AU 31 LEU cc_start: 0.8253 (OUTLIER) cc_final: 0.7992 (tt) REVERT: AU 48 PHE cc_start: 0.7991 (OUTLIER) cc_final: 0.7419 (t80) REVERT: AU 153 THR cc_start: 0.6894 (m) cc_final: 0.6593 (t) REVERT: AW 9 GLN cc_start: 0.7499 (OUTLIER) cc_final: 0.6083 (mp10) REVERT: AW 44 VAL cc_start: 0.8216 (t) cc_final: 0.8015 (t) REVERT: AW 48 PHE cc_start: 0.7911 (OUTLIER) cc_final: 0.7559 (t80) REVERT: AW 90 ARG cc_start: 0.7502 (mtp-110) cc_final: 0.7185 (mtp85) REVERT: AW 122 ARG cc_start: 0.8410 (OUTLIER) cc_final: 0.7828 (mmt-90) REVERT: AW 151 VAL cc_start: 0.7265 (t) cc_final: 0.7062 (t) REVERT: AY 29 ASN cc_start: 0.7520 (OUTLIER) cc_final: 0.7114 (t0) REVERT: AY 34 GLN cc_start: 0.7814 (OUTLIER) cc_final: 0.7356 (tp40) REVERT: AY 48 PHE cc_start: 0.7830 (OUTLIER) cc_final: 0.7446 (t80) REVERT: AY 50 GLU cc_start: 0.8454 (tp30) cc_final: 0.8170 (tp30) REVERT: AY 122 ARG cc_start: 0.8463 (OUTLIER) cc_final: 0.7952 (mmm-85) REVERT: A0 9 GLN cc_start: 0.7481 (OUTLIER) cc_final: 0.6416 (mp10) REVERT: A0 45 GLN cc_start: 0.7751 (tm-30) cc_final: 0.7398 (tp40) REVERT: A0 48 PHE cc_start: 0.7893 (OUTLIER) cc_final: 0.7244 (t80) REVERT: A0 151 VAL cc_start: 0.6874 (OUTLIER) cc_final: 0.6602 (t) REVERT: A2 4 ILE cc_start: 0.7636 (tp) cc_final: 0.7288 (tt) REVERT: A2 9 GLN cc_start: 0.7323 (OUTLIER) cc_final: 0.6204 (mp10) REVERT: A2 48 PHE cc_start: 0.7965 (OUTLIER) cc_final: 0.7570 (t80) REVERT: A4 9 GLN cc_start: 0.7464 (OUTLIER) cc_final: 0.6514 (mp10) REVERT: A4 122 ARG cc_start: 0.8445 (OUTLIER) cc_final: 0.7937 (mmm-85) REVERT: A4 139 TYR cc_start: 0.8108 (m-80) cc_final: 0.7787 (m-10) REVERT: A6 9 GLN cc_start: 0.7416 (OUTLIER) cc_final: 0.5771 (mp10) REVERT: A6 31 LEU cc_start: 0.8041 (OUTLIER) cc_final: 0.7697 (tt) REVERT: A6 34 GLN cc_start: 0.7616 (OUTLIER) cc_final: 0.7203 (mp10) REVERT: A6 48 PHE cc_start: 0.7913 (OUTLIER) cc_final: 0.7225 (t80) REVERT: A6 57 GLN cc_start: 0.7837 (mt0) cc_final: 0.7617 (mm-40) REVERT: A6 151 VAL cc_start: 0.7291 (OUTLIER) cc_final: 0.6902 (t) REVERT: A8 9 GLN cc_start: 0.7355 (OUTLIER) cc_final: 0.5701 (mp10) REVERT: A8 33 ASN cc_start: 0.7661 (OUTLIER) cc_final: 0.7113 (t0) REVERT: A8 45 GLN cc_start: 0.7390 (tm-30) cc_final: 0.7107 (tt0) REVERT: A8 48 PHE cc_start: 0.7903 (OUTLIER) cc_final: 0.7382 (t80) REVERT: A8 50 GLU cc_start: 0.8592 (tp30) cc_final: 0.8335 (tp30) REVERT: A8 95 GLU cc_start: 0.7006 (mm-30) cc_final: 0.6459 (tt0) REVERT: A8 139 TYR cc_start: 0.8180 (m-80) cc_final: 0.7877 (m-80) REVERT: A8 150 LEU cc_start: 0.5957 (mp) cc_final: 0.5620 (mp) REVERT: A8 151 VAL cc_start: 0.7299 (OUTLIER) cc_final: 0.7000 (t) outliers start: 421 outliers final: 229 residues processed: 1162 average time/residue: 0.6005 time to fit residues: 1197.8360 Evaluate side-chains 1132 residues out of total 6566 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 355 poor density : 777 time to evaluate : 5.049 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 4 ILE Chi-restraints excluded: chain B residue 9 GLN Chi-restraints excluded: chain B residue 13 LEU Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 29 ASN Chi-restraints excluded: chain B residue 31 LEU Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 9 GLN Chi-restraints excluded: chain D residue 29 ASN Chi-restraints excluded: chain D residue 48 PHE Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 103 THR Chi-restraints excluded: chain D residue 122 ARG Chi-restraints excluded: chain F residue 4 ILE Chi-restraints excluded: chain F residue 9 GLN Chi-restraints excluded: chain F residue 23 LEU Chi-restraints excluded: chain F residue 29 ASN Chi-restraints excluded: chain F residue 60 VAL Chi-restraints excluded: chain F residue 75 VAL Chi-restraints excluded: chain F residue 103 THR Chi-restraints excluded: chain F residue 107 THR Chi-restraints excluded: chain F residue 122 ARG Chi-restraints excluded: chain H residue 4 ILE Chi-restraints excluded: chain H residue 9 GLN Chi-restraints excluded: chain H residue 29 ASN Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 103 THR Chi-restraints excluded: chain H residue 122 ARG Chi-restraints excluded: chain H residue 130 VAL Chi-restraints excluded: chain H residue 151 VAL Chi-restraints excluded: chain J residue 9 GLN Chi-restraints excluded: chain J residue 13 LEU Chi-restraints excluded: chain J residue 23 LEU Chi-restraints excluded: chain J residue 29 ASN Chi-restraints excluded: chain J residue 34 GLN Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain J residue 130 VAL Chi-restraints excluded: chain L residue 4 ILE Chi-restraints excluded: chain L residue 9 GLN Chi-restraints excluded: chain L residue 13 LEU Chi-restraints excluded: chain L residue 29 ASN Chi-restraints excluded: chain L residue 33 ASN Chi-restraints excluded: chain L residue 34 GLN Chi-restraints excluded: chain L residue 69 VAL Chi-restraints excluded: chain L residue 75 VAL Chi-restraints excluded: chain N residue 9 GLN Chi-restraints excluded: chain N residue 29 ASN Chi-restraints excluded: chain N residue 34 GLN Chi-restraints excluded: chain N residue 75 VAL Chi-restraints excluded: chain N residue 89 THR Chi-restraints excluded: chain N residue 103 THR Chi-restraints excluded: chain P residue 9 GLN Chi-restraints excluded: chain P residue 13 LEU Chi-restraints excluded: chain P residue 23 LEU Chi-restraints excluded: chain P residue 29 ASN Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 122 ARG Chi-restraints excluded: chain P residue 150 LEU Chi-restraints excluded: chain S residue 4 ILE Chi-restraints excluded: chain S residue 9 GLN Chi-restraints excluded: chain S residue 23 LEU Chi-restraints excluded: chain S residue 31 LEU Chi-restraints excluded: chain S residue 34 GLN Chi-restraints excluded: chain S residue 60 VAL Chi-restraints excluded: chain S residue 69 VAL Chi-restraints excluded: chain S residue 75 VAL Chi-restraints excluded: chain U residue 9 GLN Chi-restraints excluded: chain U residue 13 LEU Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 33 ASN Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 103 THR Chi-restraints excluded: chain U residue 122 ARG Chi-restraints excluded: chain U residue 130 VAL Chi-restraints excluded: chain W residue 9 GLN Chi-restraints excluded: chain W residue 13 LEU Chi-restraints excluded: chain W residue 75 VAL Chi-restraints excluded: chain W residue 122 ARG Chi-restraints excluded: chain Y residue 9 GLN Chi-restraints excluded: chain Y residue 23 LEU Chi-restraints excluded: chain Y residue 29 ASN Chi-restraints excluded: chain Y residue 31 LEU Chi-restraints excluded: chain Y residue 34 GLN Chi-restraints excluded: chain Y residue 60 VAL Chi-restraints excluded: chain Y residue 69 VAL Chi-restraints excluded: chain Y residue 122 ARG Chi-restraints excluded: chain Y residue 151 VAL Chi-restraints excluded: chain 0 residue 9 GLN Chi-restraints excluded: chain 0 residue 13 LEU Chi-restraints excluded: chain 0 residue 23 LEU Chi-restraints excluded: chain 0 residue 29 ASN Chi-restraints excluded: chain 0 residue 34 GLN Chi-restraints excluded: chain 0 residue 75 VAL Chi-restraints excluded: chain 0 residue 122 ARG Chi-restraints excluded: chain 2 residue 9 GLN Chi-restraints excluded: chain 2 residue 23 LEU Chi-restraints excluded: chain 2 residue 29 ASN Chi-restraints excluded: chain 2 residue 60 VAL Chi-restraints excluded: chain 2 residue 75 VAL Chi-restraints excluded: chain 2 residue 93 ILE Chi-restraints excluded: chain 2 residue 122 ARG Chi-restraints excluded: chain 4 residue 9 GLN Chi-restraints excluded: chain 4 residue 11 VAL Chi-restraints excluded: chain 4 residue 75 VAL Chi-restraints excluded: chain 4 residue 103 THR Chi-restraints excluded: chain 4 residue 122 ARG Chi-restraints excluded: chain 6 residue 4 ILE Chi-restraints excluded: chain 6 residue 13 LEU Chi-restraints excluded: chain 6 residue 23 LEU Chi-restraints excluded: chain 6 residue 75 VAL Chi-restraints excluded: chain 6 residue 93 ILE Chi-restraints excluded: chain 6 residue 151 VAL Chi-restraints excluded: chain 8 residue 9 GLN Chi-restraints excluded: chain 8 residue 29 ASN Chi-restraints excluded: chain 8 residue 31 LEU Chi-restraints excluded: chain 8 residue 60 VAL Chi-restraints excluded: chain 8 residue 75 VAL Chi-restraints excluded: chain 8 residue 92 ARG Chi-restraints excluded: chain 8 residue 122 ARG Chi-restraints excluded: chain a residue 9 GLN Chi-restraints excluded: chain a residue 13 LEU Chi-restraints excluded: chain a residue 29 ASN Chi-restraints excluded: chain a residue 31 LEU Chi-restraints excluded: chain a residue 33 ASN Chi-restraints excluded: chain a residue 34 GLN Chi-restraints excluded: chain a residue 75 VAL Chi-restraints excluded: chain a residue 106 GLU Chi-restraints excluded: chain a residue 122 ARG Chi-restraints excluded: chain a residue 130 VAL Chi-restraints excluded: chain c residue 23 LEU Chi-restraints excluded: chain c residue 29 ASN Chi-restraints excluded: chain c residue 75 VAL Chi-restraints excluded: chain c residue 103 THR Chi-restraints excluded: chain c residue 107 THR Chi-restraints excluded: chain c residue 130 VAL Chi-restraints excluded: chain e residue 9 GLN Chi-restraints excluded: chain e residue 29 ASN Chi-restraints excluded: chain e residue 31 LEU Chi-restraints excluded: chain e residue 103 THR Chi-restraints excluded: chain e residue 122 ARG Chi-restraints excluded: chain e residue 130 VAL Chi-restraints excluded: chain g residue 9 GLN Chi-restraints excluded: chain g residue 13 LEU Chi-restraints excluded: chain g residue 29 ASN Chi-restraints excluded: chain g residue 31 LEU Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 75 VAL Chi-restraints excluded: chain g residue 130 VAL Chi-restraints excluded: chain i residue 4 ILE Chi-restraints excluded: chain i residue 9 GLN Chi-restraints excluded: chain i residue 29 ASN Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 69 VAL Chi-restraints excluded: chain i residue 75 VAL Chi-restraints excluded: chain i residue 151 VAL Chi-restraints excluded: chain k residue 9 GLN Chi-restraints excluded: chain k residue 29 ASN Chi-restraints excluded: chain k residue 34 GLN Chi-restraints excluded: chain k residue 103 THR Chi-restraints excluded: chain k residue 107 THR Chi-restraints excluded: chain k residue 130 VAL Chi-restraints excluded: chain k residue 151 VAL Chi-restraints excluded: chain m residue 4 ILE Chi-restraints excluded: chain m residue 9 GLN Chi-restraints excluded: chain m residue 29 ASN Chi-restraints excluded: chain m residue 33 ASN Chi-restraints excluded: chain m residue 34 GLN Chi-restraints excluded: chain m residue 75 VAL Chi-restraints excluded: chain m residue 122 ARG Chi-restraints excluded: chain A residue 9 GLN Chi-restraints excluded: chain A residue 11 VAL Chi-restraints excluded: chain A residue 23 LEU Chi-restraints excluded: chain A residue 29 ASN Chi-restraints excluded: chain A residue 31 LEU Chi-restraints excluded: chain A residue 75 VAL Chi-restraints excluded: chain A residue 122 ARG Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 151 VAL Chi-restraints excluded: chain A residue 153 THR Chi-restraints excluded: chain o residue 9 GLN Chi-restraints excluded: chain o residue 13 LEU Chi-restraints excluded: chain o residue 29 ASN Chi-restraints excluded: chain o residue 33 ASN Chi-restraints excluded: chain o residue 75 VAL Chi-restraints excluded: chain o residue 103 THR Chi-restraints excluded: chain o residue 151 VAL Chi-restraints excluded: chain q residue 4 ILE Chi-restraints excluded: chain q residue 13 LEU Chi-restraints excluded: chain q residue 23 LEU Chi-restraints excluded: chain q residue 33 ASN Chi-restraints excluded: chain q residue 34 GLN Chi-restraints excluded: chain q residue 69 VAL Chi-restraints excluded: chain q residue 75 VAL Chi-restraints excluded: chain q residue 89 THR Chi-restraints excluded: chain q residue 140 ASN Chi-restraints excluded: chain q residue 151 VAL Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 6 THR Chi-restraints excluded: chain s residue 9 GLN Chi-restraints excluded: chain s residue 34 GLN Chi-restraints excluded: chain s residue 69 VAL Chi-restraints excluded: chain s residue 122 ARG Chi-restraints excluded: chain s residue 130 VAL Chi-restraints excluded: chain u residue 4 ILE Chi-restraints excluded: chain u residue 9 GLN Chi-restraints excluded: chain u residue 13 LEU Chi-restraints excluded: chain u residue 23 LEU Chi-restraints excluded: chain u residue 29 ASN Chi-restraints excluded: chain u residue 33 ASN Chi-restraints excluded: chain u residue 60 VAL Chi-restraints excluded: chain u residue 75 VAL Chi-restraints excluded: chain u residue 130 VAL Chi-restraints excluded: chain w residue 4 ILE Chi-restraints excluded: chain w residue 9 GLN Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 29 ASN Chi-restraints excluded: chain w residue 34 GLN Chi-restraints excluded: chain w residue 75 VAL Chi-restraints excluded: chain w residue 89 THR Chi-restraints excluded: chain w residue 122 ARG Chi-restraints excluded: chain w residue 153 THR Chi-restraints excluded: chain y residue 9 GLN Chi-restraints excluded: chain y residue 23 LEU Chi-restraints excluded: chain y residue 29 ASN Chi-restraints excluded: chain y residue 48 PHE Chi-restraints excluded: chain y residue 75 VAL Chi-restraints excluded: chain y residue 103 THR Chi-restraints excluded: chain y residue 122 ARG Chi-restraints excluded: chain y residue 151 VAL Chi-restraints excluded: chain AA residue 9 GLN Chi-restraints excluded: chain AA residue 13 LEU Chi-restraints excluded: chain AA residue 23 LEU Chi-restraints excluded: chain AA residue 60 VAL Chi-restraints excluded: chain AA residue 75 VAL Chi-restraints excluded: chain AA residue 122 ARG Chi-restraints excluded: chain AA residue 153 THR Chi-restraints excluded: chain AC residue 4 ILE Chi-restraints excluded: chain AC residue 29 ASN Chi-restraints excluded: chain AC residue 34 GLN Chi-restraints excluded: chain AC residue 48 PHE Chi-restraints excluded: chain AC residue 64 ASP Chi-restraints excluded: chain AC residue 75 VAL Chi-restraints excluded: chain AC residue 140 ASN Chi-restraints excluded: chain AE residue 4 ILE Chi-restraints excluded: chain AE residue 9 GLN Chi-restraints excluded: chain AE residue 48 PHE Chi-restraints excluded: chain AE residue 60 VAL Chi-restraints excluded: chain AE residue 69 VAL Chi-restraints excluded: chain AE residue 75 VAL Chi-restraints excluded: chain AE residue 103 THR Chi-restraints excluded: chain AG residue 9 GLN Chi-restraints excluded: chain AG residue 31 LEU Chi-restraints excluded: chain AG residue 75 VAL Chi-restraints excluded: chain AG residue 107 THR Chi-restraints excluded: chain AG residue 122 ARG Chi-restraints excluded: chain AG residue 151 VAL Chi-restraints excluded: chain AI residue 4 ILE Chi-restraints excluded: chain AI residue 9 GLN Chi-restraints excluded: chain AI residue 48 PHE Chi-restraints excluded: chain AI residue 69 VAL Chi-restraints excluded: chain AI residue 103 THR Chi-restraints excluded: chain AI residue 122 ARG Chi-restraints excluded: chain AK residue 9 GLN Chi-restraints excluded: chain AK residue 13 LEU Chi-restraints excluded: chain AK residue 23 LEU Chi-restraints excluded: chain AK residue 48 PHE Chi-restraints excluded: chain AK residue 75 VAL Chi-restraints excluded: chain AK residue 103 THR Chi-restraints excluded: chain AM residue 9 GLN Chi-restraints excluded: chain AM residue 23 LEU Chi-restraints excluded: chain AM residue 38 GLN Chi-restraints excluded: chain AM residue 48 PHE Chi-restraints excluded: chain AM residue 75 VAL Chi-restraints excluded: chain AM residue 122 ARG Chi-restraints excluded: chain AM residue 151 VAL Chi-restraints excluded: chain AO residue 9 GLN Chi-restraints excluded: chain AO residue 48 PHE Chi-restraints excluded: chain AO residue 75 VAL Chi-restraints excluded: chain AO residue 103 THR Chi-restraints excluded: chain AO residue 122 ARG Chi-restraints excluded: chain AO residue 130 VAL Chi-restraints excluded: chain AO residue 151 VAL Chi-restraints excluded: chain AQ residue 4 ILE Chi-restraints excluded: chain AQ residue 23 LEU Chi-restraints excluded: chain AQ residue 60 VAL Chi-restraints excluded: chain AQ residue 75 VAL Chi-restraints excluded: chain AQ residue 103 THR Chi-restraints excluded: chain AQ residue 140 ASN Chi-restraints excluded: chain AS residue 9 GLN Chi-restraints excluded: chain AS residue 48 PHE Chi-restraints excluded: chain AS residue 75 VAL Chi-restraints excluded: chain AS residue 122 ARG Chi-restraints excluded: chain AS residue 130 VAL Chi-restraints excluded: chain AU residue 9 GLN Chi-restraints excluded: chain AU residue 31 LEU Chi-restraints excluded: chain AU residue 48 PHE Chi-restraints excluded: chain AU residue 75 VAL Chi-restraints excluded: chain AU residue 89 THR Chi-restraints excluded: chain AW residue 9 GLN Chi-restraints excluded: chain AW residue 23 LEU Chi-restraints excluded: chain AW residue 48 PHE Chi-restraints excluded: chain AW residue 60 VAL Chi-restraints excluded: chain AW residue 75 VAL Chi-restraints excluded: chain AW residue 122 ARG Chi-restraints excluded: chain AW residue 153 THR Chi-restraints excluded: chain AY residue 9 GLN Chi-restraints excluded: chain AY residue 29 ASN Chi-restraints excluded: chain AY residue 34 GLN Chi-restraints excluded: chain AY residue 48 PHE Chi-restraints excluded: chain AY residue 79 LEU Chi-restraints excluded: chain AY residue 89 THR Chi-restraints excluded: chain AY residue 103 THR Chi-restraints excluded: chain AY residue 122 ARG Chi-restraints excluded: chain A0 residue 4 ILE Chi-restraints excluded: chain A0 residue 9 GLN Chi-restraints excluded: chain A0 residue 13 LEU Chi-restraints excluded: chain A0 residue 48 PHE Chi-restraints excluded: chain A0 residue 75 VAL Chi-restraints excluded: chain A0 residue 130 VAL Chi-restraints excluded: chain A0 residue 151 VAL Chi-restraints excluded: chain A2 residue 9 GLN Chi-restraints excluded: chain A2 residue 23 LEU Chi-restraints excluded: chain A2 residue 48 PHE Chi-restraints excluded: chain A2 residue 75 VAL Chi-restraints excluded: chain A2 residue 103 THR Chi-restraints excluded: chain A2 residue 130 VAL Chi-restraints excluded: chain A2 residue 140 ASN Chi-restraints excluded: chain A4 residue 4 ILE Chi-restraints excluded: chain A4 residue 9 GLN Chi-restraints excluded: chain A4 residue 11 VAL Chi-restraints excluded: chain A4 residue 13 LEU Chi-restraints excluded: chain A4 residue 103 THR Chi-restraints excluded: chain A4 residue 122 ARG Chi-restraints excluded: chain A4 residue 130 VAL Chi-restraints excluded: chain A6 residue 9 GLN Chi-restraints excluded: chain A6 residue 31 LEU Chi-restraints excluded: chain A6 residue 33 ASN Chi-restraints excluded: chain A6 residue 34 GLN Chi-restraints excluded: chain A6 residue 48 PHE Chi-restraints excluded: chain A6 residue 75 VAL Chi-restraints excluded: chain A6 residue 89 THR Chi-restraints excluded: chain A6 residue 107 THR Chi-restraints excluded: chain A6 residue 151 VAL Chi-restraints excluded: chain A8 residue 9 GLN Chi-restraints excluded: chain A8 residue 13 LEU Chi-restraints excluded: chain A8 residue 33 ASN Chi-restraints excluded: chain A8 residue 48 PHE Chi-restraints excluded: chain A8 residue 69 VAL Chi-restraints excluded: chain A8 residue 75 VAL Chi-restraints excluded: chain A8 residue 103 THR Chi-restraints excluded: chain A8 residue 130 VAL Chi-restraints excluded: chain A8 residue 151 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 735 random chunks: chunk 438 optimal weight: 4.9990 chunk 282 optimal weight: 6.9990 chunk 423 optimal weight: 10.0000 chunk 213 optimal weight: 7.9990 chunk 139 optimal weight: 10.0000 chunk 137 optimal weight: 0.9990 chunk 450 optimal weight: 0.5980 chunk 482 optimal weight: 1.9990 chunk 350 optimal weight: 0.2980 chunk 66 optimal weight: 0.8980 chunk 556 optimal weight: 0.9980 overall best weight: 0.7582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 47 GLN B 57 GLN ** D 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 34 GLN ** J 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 101 ASN ** P 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 34 GLN ** W 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 73 ASN Y 38 GLN ** 0 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 57 GLN ** 2 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 57 GLN ** 8 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 47 GLN ** k 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 57 GLN ** o 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 57 GLN ** u 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 47 GLN ** y 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 101 ASN ** AC 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 57 GLN ** AC 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 29 ASN ** AE 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 57 GLN AM 29 ASN ** AM 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 38 GLN ** AQ 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 57 GLN ** AS 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 57 GLN ** AW 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 38 GLN AW 57 GLN ** AW 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 29 ASN AY 57 GLN ** AY 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 57 GLN ** A0 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 57 GLN ** A4 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 33 ASN ** A6 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 38 GLN ** A6 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A8 57 GLN Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7679 moved from start: 0.6772 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 64484 Z= 0.172 Angle : 0.696 11.810 88788 Z= 0.337 Chirality : 0.042 0.218 10535 Planarity : 0.006 0.069 11123 Dihedral : 17.699 166.411 10551 Min Nonbonded Distance : 2.214 Molprobity Statistics. All-atom Clashscore : 16.43 Ramachandran Plot: Outliers : 1.95 % Allowed : 7.54 % Favored : 90.52 % Rotamer: Outliers : 6.36 % Allowed : 22.78 % Favored : 70.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.41 (0.09), residues: 7644 helix: -0.85 (0.08), residues: 3822 sheet: None (None), residues: 0 loop : -2.43 (0.10), residues: 3822 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRPAA 152 PHE 0.012 0.001 PHE S 35 TYR 0.011 0.001 TYR o 139 ARG 0.007 0.000 ARGAM 90 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1232 residues out of total 6566 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 375 poor density : 857 time to evaluate : 5.139 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 9 GLN cc_start: 0.7215 (OUTLIER) cc_final: 0.6248 (mp10) REVERT: B 23 LEU cc_start: 0.8243 (OUTLIER) cc_final: 0.7842 (tt) REVERT: B 31 LEU cc_start: 0.7961 (OUTLIER) cc_final: 0.7711 (mt) REVERT: B 45 GLN cc_start: 0.7712 (tm-30) cc_final: 0.6850 (tm-30) REVERT: B 50 GLU cc_start: 0.8587 (tp30) cc_final: 0.8319 (tp30) REVERT: B 139 TYR cc_start: 0.8079 (m-80) cc_final: 0.7755 (m-80) REVERT: D 9 GLN cc_start: 0.7352 (OUTLIER) cc_final: 0.6132 (mp10) REVERT: D 24 ILE cc_start: 0.8067 (tp) cc_final: 0.7814 (mt) REVERT: D 48 PHE cc_start: 0.8000 (OUTLIER) cc_final: 0.7304 (t80) REVERT: D 122 ARG cc_start: 0.8324 (OUTLIER) cc_final: 0.7945 (mmm160) REVERT: D 139 TYR cc_start: 0.7945 (m-80) cc_final: 0.7684 (m-80) REVERT: F 9 GLN cc_start: 0.7586 (OUTLIER) cc_final: 0.6660 (mp10) REVERT: F 45 GLN cc_start: 0.7776 (tm-30) cc_final: 0.7397 (tp40) REVERT: F 122 ARG cc_start: 0.8327 (OUTLIER) cc_final: 0.7889 (mmt-90) REVERT: H 9 GLN cc_start: 0.7551 (OUTLIER) cc_final: 0.6957 (mp10) REVERT: H 34 GLN cc_start: 0.7591 (OUTLIER) cc_final: 0.7337 (mp10) REVERT: H 122 ARG cc_start: 0.8370 (OUTLIER) cc_final: 0.7848 (mmm-85) REVERT: H 151 VAL cc_start: 0.7503 (OUTLIER) cc_final: 0.7119 (t) REVERT: J 9 GLN cc_start: 0.7388 (OUTLIER) cc_final: 0.6463 (mp10) REVERT: J 139 TYR cc_start: 0.7932 (m-80) cc_final: 0.7630 (m-80) REVERT: L 9 GLN cc_start: 0.7663 (OUTLIER) cc_final: 0.6778 (mp10) REVERT: L 24 ILE cc_start: 0.8332 (tp) cc_final: 0.8088 (mt) REVERT: L 151 VAL cc_start: 0.7183 (OUTLIER) cc_final: 0.6821 (t) REVERT: N 34 GLN cc_start: 0.7577 (OUTLIER) cc_final: 0.7224 (mp10) REVERT: N 57 GLN cc_start: 0.7867 (mt0) cc_final: 0.7623 (mm-40) REVERT: N 139 TYR cc_start: 0.7973 (m-80) cc_final: 0.7719 (m-80) REVERT: P 9 GLN cc_start: 0.7317 (OUTLIER) cc_final: 0.5999 (mp10) REVERT: P 122 ARG cc_start: 0.8289 (OUTLIER) cc_final: 0.7860 (mmm-85) REVERT: P 139 TYR cc_start: 0.7879 (m-80) cc_final: 0.7500 (m-80) REVERT: S 9 GLN cc_start: 0.7741 (OUTLIER) cc_final: 0.6720 (mp10) REVERT: S 31 LEU cc_start: 0.8169 (OUTLIER) cc_final: 0.7880 (tt) REVERT: S 45 GLN cc_start: 0.7833 (tm-30) cc_final: 0.7454 (tp40) REVERT: S 50 GLU cc_start: 0.8553 (tp30) cc_final: 0.8276 (tp30) REVERT: U 9 GLN cc_start: 0.7200 (OUTLIER) cc_final: 0.5810 (mp10) REVERT: U 122 ARG cc_start: 0.8244 (OUTLIER) cc_final: 0.7751 (mmm160) REVERT: W 9 GLN cc_start: 0.7581 (OUTLIER) cc_final: 0.6141 (mp10) REVERT: W 122 ARG cc_start: 0.8326 (OUTLIER) cc_final: 0.7903 (mmt-90) REVERT: W 139 TYR cc_start: 0.7994 (m-80) cc_final: 0.7772 (m-80) REVERT: W 151 VAL cc_start: 0.6968 (m) cc_final: 0.6626 (t) REVERT: Y 9 GLN cc_start: 0.7478 (OUTLIER) cc_final: 0.6336 (mp10) REVERT: Y 38 GLN cc_start: 0.8151 (OUTLIER) cc_final: 0.7561 (tm130) REVERT: Y 45 GLN cc_start: 0.7716 (tm-30) cc_final: 0.7371 (tp40) REVERT: Y 122 ARG cc_start: 0.8366 (OUTLIER) cc_final: 0.7846 (mmm160) REVERT: Y 139 TYR cc_start: 0.7988 (m-80) cc_final: 0.7709 (m-80) REVERT: Y 151 VAL cc_start: 0.7061 (OUTLIER) cc_final: 0.6842 (t) REVERT: 0 9 GLN cc_start: 0.7439 (OUTLIER) cc_final: 0.6461 (mp10) REVERT: 0 122 ARG cc_start: 0.8242 (OUTLIER) cc_final: 0.7561 (mmt90) REVERT: 2 9 GLN cc_start: 0.7460 (OUTLIER) cc_final: 0.6565 (mp10) REVERT: 2 122 ARG cc_start: 0.8320 (OUTLIER) cc_final: 0.7802 (mmt-90) REVERT: 4 9 GLN cc_start: 0.7646 (OUTLIER) cc_final: 0.6208 (mp10) REVERT: 4 24 ILE cc_start: 0.8367 (tp) cc_final: 0.8145 (mt) REVERT: 4 122 ARG cc_start: 0.8329 (OUTLIER) cc_final: 0.7975 (mmm-85) REVERT: 6 45 GLN cc_start: 0.7597 (tm-30) cc_final: 0.7234 (tp40) REVERT: 6 151 VAL cc_start: 0.7196 (OUTLIER) cc_final: 0.6776 (t) REVERT: 8 9 GLN cc_start: 0.7652 (OUTLIER) cc_final: 0.6316 (mp10) REVERT: 8 50 GLU cc_start: 0.8492 (tp30) cc_final: 0.8217 (tp30) REVERT: 8 92 ARG cc_start: 0.7366 (OUTLIER) cc_final: 0.7081 (tpp-160) REVERT: 8 139 TYR cc_start: 0.7905 (m-80) cc_final: 0.7594 (m-80) REVERT: a 9 GLN cc_start: 0.7179 (OUTLIER) cc_final: 0.6067 (mp10) REVERT: a 90 ARG cc_start: 0.7445 (mtp85) cc_final: 0.7067 (mtp85) REVERT: a 151 VAL cc_start: 0.6970 (m) cc_final: 0.6664 (t) REVERT: e 31 LEU cc_start: 0.8059 (OUTLIER) cc_final: 0.7693 (tt) REVERT: e 122 ARG cc_start: 0.8424 (OUTLIER) cc_final: 0.7837 (mmt-90) REVERT: g 9 GLN cc_start: 0.7484 (OUTLIER) cc_final: 0.6574 (mp10) REVERT: g 31 LEU cc_start: 0.8229 (OUTLIER) cc_final: 0.8004 (tt) REVERT: g 90 ARG cc_start: 0.7257 (mtp-110) cc_final: 0.6793 (mtp85) REVERT: i 9 GLN cc_start: 0.7503 (OUTLIER) cc_final: 0.6606 (mp10) REVERT: i 139 TYR cc_start: 0.7933 (m-80) cc_final: 0.7571 (m-80) REVERT: i 151 VAL cc_start: 0.7090 (OUTLIER) cc_final: 0.6852 (t) REVERT: k 101 ASN cc_start: 0.3418 (t0) cc_final: 0.3184 (t0) REVERT: k 151 VAL cc_start: 0.6953 (OUTLIER) cc_final: 0.6752 (t) REVERT: m 9 GLN cc_start: 0.7286 (OUTLIER) cc_final: 0.5601 (mp10) REVERT: A 9 GLN cc_start: 0.7591 (OUTLIER) cc_final: 0.6354 (mp10) REVERT: A 45 GLN cc_start: 0.7594 (tm-30) cc_final: 0.7319 (tp40) REVERT: A 122 ARG cc_start: 0.8305 (OUTLIER) cc_final: 0.7880 (mmm-85) REVERT: A 139 TYR cc_start: 0.8095 (m-80) cc_final: 0.7738 (m-80) REVERT: A 151 VAL cc_start: 0.7181 (OUTLIER) cc_final: 0.6892 (t) REVERT: o 9 GLN cc_start: 0.7446 (OUTLIER) cc_final: 0.6428 (mp10) REVERT: o 24 ILE cc_start: 0.8342 (tp) cc_final: 0.8074 (mt) REVERT: o 45 GLN cc_start: 0.7702 (tm-30) cc_final: 0.7369 (tp40) REVERT: o 150 LEU cc_start: 0.5806 (mp) cc_final: 0.5582 (mm) REVERT: o 151 VAL cc_start: 0.6813 (OUTLIER) cc_final: 0.6588 (t) REVERT: q 31 LEU cc_start: 0.8230 (OUTLIER) cc_final: 0.7924 (tp) REVERT: q 90 ARG cc_start: 0.7312 (mtp-110) cc_final: 0.6934 (mtp85) REVERT: q 139 TYR cc_start: 0.8008 (m-80) cc_final: 0.7801 (m-80) REVERT: q 151 VAL cc_start: 0.7439 (OUTLIER) cc_final: 0.7192 (t) REVERT: s 9 GLN cc_start: 0.7629 (OUTLIER) cc_final: 0.6240 (mp10) REVERT: s 34 GLN cc_start: 0.7635 (OUTLIER) cc_final: 0.7040 (mp10) REVERT: s 101 ASN cc_start: 0.4542 (t0) cc_final: 0.4314 (t0) REVERT: s 122 ARG cc_start: 0.8477 (OUTLIER) cc_final: 0.7983 (mmm-85) REVERT: u 9 GLN cc_start: 0.7454 (OUTLIER) cc_final: 0.6476 (mp10) REVERT: u 90 ARG cc_start: 0.7213 (mtp-110) cc_final: 0.6694 (mtp85) REVERT: w 9 GLN cc_start: 0.7386 (OUTLIER) cc_final: 0.6497 (mp10) REVERT: w 45 GLN cc_start: 0.7872 (tm-30) cc_final: 0.7428 (tp40) REVERT: w 122 ARG cc_start: 0.8415 (OUTLIER) cc_final: 0.8077 (ttm-80) REVERT: y 6 THR cc_start: 0.6917 (m) cc_final: 0.5590 (m) REVERT: y 9 GLN cc_start: 0.7252 (OUTLIER) cc_final: 0.5726 (mp10) REVERT: y 139 TYR cc_start: 0.8054 (m-80) cc_final: 0.7828 (m-80) REVERT: y 151 VAL cc_start: 0.7040 (OUTLIER) cc_final: 0.6680 (t) REVERT: AA 9 GLN cc_start: 0.7574 (OUTLIER) cc_final: 0.6501 (mp10) REVERT: AA 44 VAL cc_start: 0.8124 (t) cc_final: 0.7888 (t) REVERT: AC 34 GLN cc_start: 0.7523 (OUTLIER) cc_final: 0.7239 (mp-120) REVERT: AC 47 GLN cc_start: 0.7997 (pt0) cc_final: 0.7690 (pt0) REVERT: AC 139 TYR cc_start: 0.7977 (m-80) cc_final: 0.7650 (m-80) REVERT: AE 9 GLN cc_start: 0.7360 (OUTLIER) cc_final: 0.6030 (mp10) REVERT: AE 24 ILE cc_start: 0.8251 (tp) cc_final: 0.8041 (mt) REVERT: AE 48 PHE cc_start: 0.7778 (OUTLIER) cc_final: 0.7105 (t80) REVERT: AG 9 GLN cc_start: 0.7610 (OUTLIER) cc_final: 0.6595 (mp10) REVERT: AG 57 GLN cc_start: 0.7974 (mt0) cc_final: 0.7708 (mm-40) REVERT: AG 151 VAL cc_start: 0.7124 (OUTLIER) cc_final: 0.6847 (t) REVERT: AI 9 GLN cc_start: 0.7737 (OUTLIER) cc_final: 0.6670 (mp10) REVERT: AI 24 ILE cc_start: 0.8505 (tp) cc_final: 0.8202 (mt) REVERT: AI 48 PHE cc_start: 0.7943 (OUTLIER) cc_final: 0.7691 (t80) REVERT: AK 9 GLN cc_start: 0.7532 (OUTLIER) cc_final: 0.6323 (mp10) REVERT: AK 48 PHE cc_start: 0.8083 (OUTLIER) cc_final: 0.7521 (t80) REVERT: AM 9 GLN cc_start: 0.7438 (OUTLIER) cc_final: 0.6130 (mp10) REVERT: AM 23 LEU cc_start: 0.8175 (OUTLIER) cc_final: 0.7690 (tt) REVERT: AM 38 GLN cc_start: 0.8107 (tp40) cc_final: 0.7651 (tm-30) REVERT: AM 45 GLN cc_start: 0.7596 (tm-30) cc_final: 0.7377 (tp-100) REVERT: AM 48 PHE cc_start: 0.7935 (OUTLIER) cc_final: 0.7268 (t80) REVERT: AM 55 SER cc_start: 0.8642 (t) cc_final: 0.8348 (m) REVERT: AM 57 GLN cc_start: 0.7911 (mm-40) cc_final: 0.7498 (mt0) REVERT: AM 122 ARG cc_start: 0.8384 (OUTLIER) cc_final: 0.7783 (mmt-90) REVERT: AM 151 VAL cc_start: 0.7039 (OUTLIER) cc_final: 0.6723 (t) REVERT: AO 9 GLN cc_start: 0.7607 (OUTLIER) cc_final: 0.6666 (mp10) REVERT: AO 24 ILE cc_start: 0.8235 (tp) cc_final: 0.8026 (mt) REVERT: AO 48 PHE cc_start: 0.7853 (OUTLIER) cc_final: 0.7389 (t80) REVERT: AO 57 GLN cc_start: 0.7908 (mt0) cc_final: 0.7659 (mm-40) REVERT: AO 90 ARG cc_start: 0.7613 (mtp-110) cc_final: 0.7291 (mtp180) REVERT: AO 122 ARG cc_start: 0.8346 (OUTLIER) cc_final: 0.7781 (mmm-85) REVERT: AO 151 VAL cc_start: 0.7049 (OUTLIER) cc_final: 0.6772 (t) REVERT: AQ 139 TYR cc_start: 0.7906 (m-80) cc_final: 0.7418 (m-80) REVERT: AS 9 GLN cc_start: 0.7602 (OUTLIER) cc_final: 0.6485 (mp10) REVERT: AS 48 PHE cc_start: 0.8023 (OUTLIER) cc_final: 0.7462 (t80) REVERT: AS 122 ARG cc_start: 0.8300 (OUTLIER) cc_final: 0.7792 (mmm-85) REVERT: AU 29 ASN cc_start: 0.7302 (OUTLIER) cc_final: 0.7015 (t0) REVERT: AU 31 LEU cc_start: 0.8186 (OUTLIER) cc_final: 0.7929 (tt) REVERT: AU 48 PHE cc_start: 0.7986 (OUTLIER) cc_final: 0.7393 (t80) REVERT: AU 153 THR cc_start: 0.6828 (m) cc_final: 0.6582 (t) REVERT: AW 9 GLN cc_start: 0.7358 (OUTLIER) cc_final: 0.5860 (mp10) REVERT: AW 48 PHE cc_start: 0.7864 (OUTLIER) cc_final: 0.7554 (t80) REVERT: AW 90 ARG cc_start: 0.7395 (mtp-110) cc_final: 0.7019 (mtp85) REVERT: AW 122 ARG cc_start: 0.8322 (OUTLIER) cc_final: 0.7647 (mmm-85) REVERT: AY 29 ASN cc_start: 0.7298 (OUTLIER) cc_final: 0.7025 (t0) REVERT: AY 48 PHE cc_start: 0.7729 (OUTLIER) cc_final: 0.7527 (t80) REVERT: AY 101 ASN cc_start: 0.4736 (t0) cc_final: 0.4514 (t0) REVERT: AY 122 ARG cc_start: 0.8336 (OUTLIER) cc_final: 0.7956 (mmm-85) REVERT: A0 9 GLN cc_start: 0.7376 (OUTLIER) cc_final: 0.6463 (mp10) REVERT: A0 45 GLN cc_start: 0.7668 (tm-30) cc_final: 0.7446 (tp40) REVERT: A0 107 THR cc_start: 0.6320 (t) cc_final: 0.6069 (p) REVERT: A0 151 VAL cc_start: 0.6825 (OUTLIER) cc_final: 0.6598 (t) REVERT: A2 4 ILE cc_start: 0.7610 (tp) cc_final: 0.7264 (tt) REVERT: A2 9 GLN cc_start: 0.7222 (OUTLIER) cc_final: 0.6306 (mp10) REVERT: A2 23 LEU cc_start: 0.8255 (OUTLIER) cc_final: 0.7765 (tt) REVERT: A2 48 PHE cc_start: 0.7905 (OUTLIER) cc_final: 0.7496 (t80) REVERT: A2 57 GLN cc_start: 0.7989 (mm-40) cc_final: 0.7532 (mt0) REVERT: A4 9 GLN cc_start: 0.7333 (OUTLIER) cc_final: 0.6533 (mp10) REVERT: A4 48 PHE cc_start: 0.7930 (OUTLIER) cc_final: 0.7277 (t80) REVERT: A4 122 ARG cc_start: 0.8325 (OUTLIER) cc_final: 0.7637 (mmt90) REVERT: A6 9 GLN cc_start: 0.7371 (OUTLIER) cc_final: 0.5734 (mp10) REVERT: A6 31 LEU cc_start: 0.7815 (OUTLIER) cc_final: 0.7610 (tt) REVERT: A6 33 ASN cc_start: 0.7172 (OUTLIER) cc_final: 0.6817 (t0) REVERT: A6 38 GLN cc_start: 0.8088 (OUTLIER) cc_final: 0.7867 (tp-100) REVERT: A6 48 PHE cc_start: 0.7878 (OUTLIER) cc_final: 0.7286 (t80) REVERT: A6 151 VAL cc_start: 0.7097 (OUTLIER) cc_final: 0.6792 (t) REVERT: A8 9 GLN cc_start: 0.7251 (OUTLIER) cc_final: 0.5575 (mp10) REVERT: A8 45 GLN cc_start: 0.7307 (tm-30) cc_final: 0.7098 (tt0) REVERT: A8 48 PHE cc_start: 0.7902 (OUTLIER) cc_final: 0.7486 (t80) REVERT: A8 50 GLU cc_start: 0.8523 (tp30) cc_final: 0.8260 (tp30) REVERT: A8 106 GLU cc_start: 0.7255 (tm-30) cc_final: 0.6713 (tp30) REVERT: A8 139 TYR cc_start: 0.8090 (m-80) cc_final: 0.7860 (m-80) REVERT: A8 151 VAL cc_start: 0.7073 (OUTLIER) cc_final: 0.6821 (t) outliers start: 375 outliers final: 215 residues processed: 1151 average time/residue: 0.5821 time to fit residues: 1158.8366 Evaluate side-chains 1094 residues out of total 6566 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 324 poor density : 770 time to evaluate : 5.121 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 4 ILE Chi-restraints excluded: chain B residue 9 GLN Chi-restraints excluded: chain B residue 13 LEU Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 29 ASN Chi-restraints excluded: chain B residue 31 LEU Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 9 GLN Chi-restraints excluded: chain D residue 29 ASN Chi-restraints excluded: chain D residue 48 PHE Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 91 ASN Chi-restraints excluded: chain D residue 103 THR Chi-restraints excluded: chain D residue 122 ARG Chi-restraints excluded: chain F residue 4 ILE Chi-restraints excluded: chain F residue 9 GLN Chi-restraints excluded: chain F residue 23 LEU Chi-restraints excluded: chain F residue 29 ASN Chi-restraints excluded: chain F residue 75 VAL Chi-restraints excluded: chain F residue 103 THR Chi-restraints excluded: chain F residue 107 THR Chi-restraints excluded: chain F residue 122 ARG Chi-restraints excluded: chain H residue 4 ILE Chi-restraints excluded: chain H residue 9 GLN Chi-restraints excluded: chain H residue 29 ASN Chi-restraints excluded: chain H residue 34 GLN Chi-restraints excluded: chain H residue 60 VAL Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 103 THR Chi-restraints excluded: chain H residue 122 ARG Chi-restraints excluded: chain H residue 130 VAL Chi-restraints excluded: chain H residue 151 VAL Chi-restraints excluded: chain J residue 9 GLN Chi-restraints excluded: chain J residue 13 LEU Chi-restraints excluded: chain J residue 23 LEU Chi-restraints excluded: chain J residue 29 ASN Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain J residue 130 VAL Chi-restraints excluded: chain L residue 4 ILE Chi-restraints excluded: chain L residue 9 GLN Chi-restraints excluded: chain L residue 13 LEU Chi-restraints excluded: chain L residue 31 LEU Chi-restraints excluded: chain L residue 60 VAL Chi-restraints excluded: chain L residue 75 VAL Chi-restraints excluded: chain L residue 151 VAL Chi-restraints excluded: chain N residue 9 GLN Chi-restraints excluded: chain N residue 29 ASN Chi-restraints excluded: chain N residue 34 GLN Chi-restraints excluded: chain N residue 75 VAL Chi-restraints excluded: chain N residue 89 THR Chi-restraints excluded: chain N residue 103 THR Chi-restraints excluded: chain P residue 9 GLN Chi-restraints excluded: chain P residue 13 LEU Chi-restraints excluded: chain P residue 23 LEU Chi-restraints excluded: chain P residue 29 ASN Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 122 ARG Chi-restraints excluded: chain S residue 4 ILE Chi-restraints excluded: chain S residue 9 GLN Chi-restraints excluded: chain S residue 23 LEU Chi-restraints excluded: chain S residue 31 LEU Chi-restraints excluded: chain S residue 69 VAL Chi-restraints excluded: chain S residue 75 VAL Chi-restraints excluded: chain U residue 9 GLN Chi-restraints excluded: chain U residue 13 LEU Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 103 THR Chi-restraints excluded: chain U residue 122 ARG Chi-restraints excluded: chain U residue 130 VAL Chi-restraints excluded: chain W residue 9 GLN Chi-restraints excluded: chain W residue 13 LEU Chi-restraints excluded: chain W residue 75 VAL Chi-restraints excluded: chain W residue 122 ARG Chi-restraints excluded: chain Y residue 9 GLN Chi-restraints excluded: chain Y residue 23 LEU Chi-restraints excluded: chain Y residue 29 ASN Chi-restraints excluded: chain Y residue 34 GLN Chi-restraints excluded: chain Y residue 38 GLN Chi-restraints excluded: chain Y residue 122 ARG Chi-restraints excluded: chain Y residue 151 VAL Chi-restraints excluded: chain 0 residue 9 GLN Chi-restraints excluded: chain 0 residue 13 LEU Chi-restraints excluded: chain 0 residue 29 ASN Chi-restraints excluded: chain 0 residue 69 VAL Chi-restraints excluded: chain 0 residue 122 ARG Chi-restraints excluded: chain 2 residue 9 GLN Chi-restraints excluded: chain 2 residue 29 ASN Chi-restraints excluded: chain 2 residue 75 VAL Chi-restraints excluded: chain 2 residue 93 ILE Chi-restraints excluded: chain 2 residue 122 ARG Chi-restraints excluded: chain 4 residue 9 GLN Chi-restraints excluded: chain 4 residue 34 GLN Chi-restraints excluded: chain 4 residue 75 VAL Chi-restraints excluded: chain 4 residue 103 THR Chi-restraints excluded: chain 4 residue 122 ARG Chi-restraints excluded: chain 6 residue 4 ILE Chi-restraints excluded: chain 6 residue 13 LEU Chi-restraints excluded: chain 6 residue 23 LEU Chi-restraints excluded: chain 6 residue 75 VAL Chi-restraints excluded: chain 6 residue 151 VAL Chi-restraints excluded: chain 8 residue 9 GLN Chi-restraints excluded: chain 8 residue 29 ASN Chi-restraints excluded: chain 8 residue 75 VAL Chi-restraints excluded: chain 8 residue 92 ARG Chi-restraints excluded: chain 8 residue 122 ARG Chi-restraints excluded: chain a residue 4 ILE Chi-restraints excluded: chain a residue 9 GLN Chi-restraints excluded: chain a residue 13 LEU Chi-restraints excluded: chain a residue 29 ASN Chi-restraints excluded: chain a residue 75 VAL Chi-restraints excluded: chain a residue 106 GLU Chi-restraints excluded: chain a residue 130 VAL Chi-restraints excluded: chain c residue 23 LEU Chi-restraints excluded: chain c residue 29 ASN Chi-restraints excluded: chain c residue 75 VAL Chi-restraints excluded: chain c residue 103 THR Chi-restraints excluded: chain c residue 107 THR Chi-restraints excluded: chain c residue 130 VAL Chi-restraints excluded: chain e residue 4 ILE Chi-restraints excluded: chain e residue 9 GLN Chi-restraints excluded: chain e residue 29 ASN Chi-restraints excluded: chain e residue 31 LEU Chi-restraints excluded: chain e residue 103 THR Chi-restraints excluded: chain e residue 122 ARG Chi-restraints excluded: chain e residue 130 VAL Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 9 GLN Chi-restraints excluded: chain g residue 13 LEU Chi-restraints excluded: chain g residue 29 ASN Chi-restraints excluded: chain g residue 31 LEU Chi-restraints excluded: chain g residue 75 VAL Chi-restraints excluded: chain g residue 130 VAL Chi-restraints excluded: chain i residue 4 ILE Chi-restraints excluded: chain i residue 9 GLN Chi-restraints excluded: chain i residue 29 ASN Chi-restraints excluded: chain i residue 69 VAL Chi-restraints excluded: chain i residue 75 VAL Chi-restraints excluded: chain i residue 103 THR Chi-restraints excluded: chain i residue 151 VAL Chi-restraints excluded: chain k residue 9 GLN Chi-restraints excluded: chain k residue 29 ASN Chi-restraints excluded: chain k residue 34 GLN Chi-restraints excluded: chain k residue 60 VAL Chi-restraints excluded: chain k residue 103 THR Chi-restraints excluded: chain k residue 107 THR Chi-restraints excluded: chain k residue 130 VAL Chi-restraints excluded: chain k residue 151 VAL Chi-restraints excluded: chain m residue 4 ILE Chi-restraints excluded: chain m residue 9 GLN Chi-restraints excluded: chain m residue 29 ASN Chi-restraints excluded: chain m residue 34 GLN Chi-restraints excluded: chain m residue 75 VAL Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain A residue 9 GLN Chi-restraints excluded: chain A residue 23 LEU Chi-restraints excluded: chain A residue 29 ASN Chi-restraints excluded: chain A residue 31 LEU Chi-restraints excluded: chain A residue 60 VAL Chi-restraints excluded: chain A residue 75 VAL Chi-restraints excluded: chain A residue 122 ARG Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 151 VAL Chi-restraints excluded: chain A residue 153 THR Chi-restraints excluded: chain o residue 9 GLN Chi-restraints excluded: chain o residue 29 ASN Chi-restraints excluded: chain o residue 31 LEU Chi-restraints excluded: chain o residue 75 VAL Chi-restraints excluded: chain o residue 103 THR Chi-restraints excluded: chain o residue 151 VAL Chi-restraints excluded: chain q residue 4 ILE Chi-restraints excluded: chain q residue 13 LEU Chi-restraints excluded: chain q residue 23 LEU Chi-restraints excluded: chain q residue 31 LEU Chi-restraints excluded: chain q residue 75 VAL Chi-restraints excluded: chain q residue 89 THR Chi-restraints excluded: chain q residue 151 VAL Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 6 THR Chi-restraints excluded: chain s residue 9 GLN Chi-restraints excluded: chain s residue 34 GLN Chi-restraints excluded: chain s residue 122 ARG Chi-restraints excluded: chain s residue 130 VAL Chi-restraints excluded: chain u residue 4 ILE Chi-restraints excluded: chain u residue 9 GLN Chi-restraints excluded: chain u residue 13 LEU Chi-restraints excluded: chain u residue 23 LEU Chi-restraints excluded: chain u residue 29 ASN Chi-restraints excluded: chain u residue 75 VAL Chi-restraints excluded: chain u residue 130 VAL Chi-restraints excluded: chain w residue 9 GLN Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 29 ASN Chi-restraints excluded: chain w residue 75 VAL Chi-restraints excluded: chain w residue 89 THR Chi-restraints excluded: chain w residue 122 ARG Chi-restraints excluded: chain y residue 4 ILE Chi-restraints excluded: chain y residue 9 GLN Chi-restraints excluded: chain y residue 13 LEU Chi-restraints excluded: chain y residue 23 LEU Chi-restraints excluded: chain y residue 29 ASN Chi-restraints excluded: chain y residue 34 GLN Chi-restraints excluded: chain y residue 69 VAL Chi-restraints excluded: chain y residue 75 VAL Chi-restraints excluded: chain y residue 103 THR Chi-restraints excluded: chain y residue 151 VAL Chi-restraints excluded: chain AA residue 9 GLN Chi-restraints excluded: chain AA residue 13 LEU Chi-restraints excluded: chain AA residue 23 LEU Chi-restraints excluded: chain AA residue 75 VAL Chi-restraints excluded: chain AA residue 83 LEU Chi-restraints excluded: chain AA residue 153 THR Chi-restraints excluded: chain AC residue 4 ILE Chi-restraints excluded: chain AC residue 29 ASN Chi-restraints excluded: chain AC residue 34 GLN Chi-restraints excluded: chain AC residue 75 VAL Chi-restraints excluded: chain AC residue 89 THR Chi-restraints excluded: chain AC residue 140 ASN Chi-restraints excluded: chain AE residue 9 GLN Chi-restraints excluded: chain AE residue 29 ASN Chi-restraints excluded: chain AE residue 48 PHE Chi-restraints excluded: chain AE residue 69 VAL Chi-restraints excluded: chain AE residue 75 VAL Chi-restraints excluded: chain AE residue 103 THR Chi-restraints excluded: chain AG residue 4 ILE Chi-restraints excluded: chain AG residue 9 GLN Chi-restraints excluded: chain AG residue 75 VAL Chi-restraints excluded: chain AG residue 107 THR Chi-restraints excluded: chain AG residue 122 ARG Chi-restraints excluded: chain AG residue 151 VAL Chi-restraints excluded: chain AI residue 4 ILE Chi-restraints excluded: chain AI residue 9 GLN Chi-restraints excluded: chain AI residue 48 PHE Chi-restraints excluded: chain AI residue 103 THR Chi-restraints excluded: chain AK residue 9 GLN Chi-restraints excluded: chain AK residue 13 LEU Chi-restraints excluded: chain AK residue 48 PHE Chi-restraints excluded: chain AK residue 75 VAL Chi-restraints excluded: chain AK residue 103 THR Chi-restraints excluded: chain AM residue 9 GLN Chi-restraints excluded: chain AM residue 23 LEU Chi-restraints excluded: chain AM residue 24 ILE Chi-restraints excluded: chain AM residue 29 ASN Chi-restraints excluded: chain AM residue 48 PHE Chi-restraints excluded: chain AM residue 60 VAL Chi-restraints excluded: chain AM residue 75 VAL Chi-restraints excluded: chain AM residue 122 ARG Chi-restraints excluded: chain AM residue 151 VAL Chi-restraints excluded: chain AO residue 4 ILE Chi-restraints excluded: chain AO residue 9 GLN Chi-restraints excluded: chain AO residue 48 PHE Chi-restraints excluded: chain AO residue 75 VAL Chi-restraints excluded: chain AO residue 103 THR Chi-restraints excluded: chain AO residue 122 ARG Chi-restraints excluded: chain AO residue 130 VAL Chi-restraints excluded: chain AO residue 151 VAL Chi-restraints excluded: chain AQ residue 4 ILE Chi-restraints excluded: chain AQ residue 23 LEU Chi-restraints excluded: chain AQ residue 75 VAL Chi-restraints excluded: chain AQ residue 103 THR Chi-restraints excluded: chain AS residue 9 GLN Chi-restraints excluded: chain AS residue 48 PHE Chi-restraints excluded: chain AS residue 75 VAL Chi-restraints excluded: chain AS residue 122 ARG Chi-restraints excluded: chain AS residue 130 VAL Chi-restraints excluded: chain AU residue 9 GLN Chi-restraints excluded: chain AU residue 13 LEU Chi-restraints excluded: chain AU residue 29 ASN Chi-restraints excluded: chain AU residue 31 LEU Chi-restraints excluded: chain AU residue 48 PHE Chi-restraints excluded: chain AU residue 60 VAL Chi-restraints excluded: chain AU residue 75 VAL Chi-restraints excluded: chain AW residue 9 GLN Chi-restraints excluded: chain AW residue 23 LEU Chi-restraints excluded: chain AW residue 34 GLN Chi-restraints excluded: chain AW residue 48 PHE Chi-restraints excluded: chain AW residue 60 VAL Chi-restraints excluded: chain AW residue 75 VAL Chi-restraints excluded: chain AW residue 122 ARG Chi-restraints excluded: chain AW residue 153 THR Chi-restraints excluded: chain AY residue 9 GLN Chi-restraints excluded: chain AY residue 29 ASN Chi-restraints excluded: chain AY residue 31 LEU Chi-restraints excluded: chain AY residue 48 PHE Chi-restraints excluded: chain AY residue 89 THR Chi-restraints excluded: chain AY residue 103 THR Chi-restraints excluded: chain AY residue 122 ARG Chi-restraints excluded: chain A0 residue 9 GLN Chi-restraints excluded: chain A0 residue 13 LEU Chi-restraints excluded: chain A0 residue 75 VAL Chi-restraints excluded: chain A0 residue 130 VAL Chi-restraints excluded: chain A0 residue 151 VAL Chi-restraints excluded: chain A2 residue 9 GLN Chi-restraints excluded: chain A2 residue 23 LEU Chi-restraints excluded: chain A2 residue 34 GLN Chi-restraints excluded: chain A2 residue 48 PHE Chi-restraints excluded: chain A2 residue 75 VAL Chi-restraints excluded: chain A2 residue 103 THR Chi-restraints excluded: chain A2 residue 130 VAL Chi-restraints excluded: chain A2 residue 140 ASN Chi-restraints excluded: chain A4 residue 9 GLN Chi-restraints excluded: chain A4 residue 13 LEU Chi-restraints excluded: chain A4 residue 48 PHE Chi-restraints excluded: chain A4 residue 103 THR Chi-restraints excluded: chain A4 residue 122 ARG Chi-restraints excluded: chain A4 residue 130 VAL Chi-restraints excluded: chain A6 residue 9 GLN Chi-restraints excluded: chain A6 residue 31 LEU Chi-restraints excluded: chain A6 residue 33 ASN Chi-restraints excluded: chain A6 residue 38 GLN Chi-restraints excluded: chain A6 residue 48 PHE Chi-restraints excluded: chain A6 residue 75 VAL Chi-restraints excluded: chain A6 residue 89 THR Chi-restraints excluded: chain A6 residue 107 THR Chi-restraints excluded: chain A6 residue 151 VAL Chi-restraints excluded: chain A8 residue 9 GLN Chi-restraints excluded: chain A8 residue 13 LEU Chi-restraints excluded: chain A8 residue 48 PHE Chi-restraints excluded: chain A8 residue 75 VAL Chi-restraints excluded: chain A8 residue 103 THR Chi-restraints excluded: chain A8 residue 130 VAL Chi-restraints excluded: chain A8 residue 151 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 735 random chunks: chunk 644 optimal weight: 0.2980 chunk 678 optimal weight: 8.9990 chunk 619 optimal weight: 0.0030 chunk 660 optimal weight: 0.9990 chunk 397 optimal weight: 0.9990 chunk 287 optimal weight: 9.9990 chunk 518 optimal weight: 0.7980 chunk 202 optimal weight: 0.9990 chunk 596 optimal weight: 4.9990 chunk 624 optimal weight: 0.3980 chunk 657 optimal weight: 0.8980 overall best weight: 0.4790 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 57 GLN ** D 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 57 GLN P 73 ASN S 34 GLN S 47 GLN ** U 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 57 GLN 4 29 ASN ** 4 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 57 GLN ** 8 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 29 ASN ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 47 GLN ** c 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 57 GLN k 34 GLN ** k 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 47 GLN ** y 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 38 GLN ** AA 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 57 GLN AC 73 ASN AE 29 ASN AE 34 GLN ** AE 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 73 ASN ** AK 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 57 GLN ** AK 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 29 ASN ** AM 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 38 GLN AO 101 ASN ** AQ 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 57 GLN ** AS 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 101 ASN ** AU 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 57 GLN ** AW 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 57 GLN ** AW 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 57 GLN ** AY 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 57 GLN A0 73 ASN ** A2 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 57 GLN ** A4 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 33 ASN A6 57 GLN ** A6 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A8 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A8 38 GLN A8 57 GLN Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7646 moved from start: 0.6936 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 64484 Z= 0.166 Angle : 0.682 12.093 88788 Z= 0.329 Chirality : 0.041 0.211 10535 Planarity : 0.006 0.071 11123 Dihedral : 17.411 165.453 10523 Min Nonbonded Distance : 2.200 Molprobity Statistics. All-atom Clashscore : 16.22 Ramachandran Plot: Outliers : 1.93 % Allowed : 7.30 % Favored : 90.77 % Rotamer: Outliers : 5.78 % Allowed : 23.17 % Favored : 71.05 % 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: -2.18 (0.09), residues: 7644 helix: -0.67 (0.08), residues: 3822 sheet: None (None), residues: 0 loop : -2.31 (0.10), residues: 3822 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 152 PHE 0.012 0.001 PHE U 48 TYR 0.011 0.001 TYR 0 139 ARG 0.007 0.000 ARGAG 90 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1204 residues out of total 6566 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 336 poor density : 868 time to evaluate : 5.137 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 9 GLN cc_start: 0.7139 (OUTLIER) cc_final: 0.6137 (mp10) REVERT: B 23 LEU cc_start: 0.8246 (OUTLIER) cc_final: 0.7853 (tt) REVERT: B 50 GLU cc_start: 0.8554 (tp30) cc_final: 0.8287 (tp30) REVERT: B 139 TYR cc_start: 0.8034 (m-80) cc_final: 0.7728 (m-80) REVERT: D 9 GLN cc_start: 0.7261 (OUTLIER) cc_final: 0.6082 (mp10) REVERT: D 24 ILE cc_start: 0.8163 (tp) cc_final: 0.7940 (mt) REVERT: D 122 ARG cc_start: 0.8331 (OUTLIER) cc_final: 0.7957 (mmm160) REVERT: F 9 GLN cc_start: 0.7448 (OUTLIER) cc_final: 0.6600 (mp10) REVERT: F 45 GLN cc_start: 0.7733 (tm-30) cc_final: 0.7424 (tp40) REVERT: F 122 ARG cc_start: 0.8237 (OUTLIER) cc_final: 0.7889 (mmt-90) REVERT: F 151 VAL cc_start: 0.6722 (t) cc_final: 0.6474 (t) REVERT: H 9 GLN cc_start: 0.7511 (OUTLIER) cc_final: 0.6878 (mp10) REVERT: H 34 GLN cc_start: 0.7598 (OUTLIER) cc_final: 0.7386 (mp10) REVERT: H 122 ARG cc_start: 0.8270 (OUTLIER) cc_final: 0.7882 (mmm-85) REVERT: H 151 VAL cc_start: 0.7367 (OUTLIER) cc_final: 0.7007 (t) REVERT: J 9 GLN cc_start: 0.7378 (OUTLIER) cc_final: 0.6483 (mp10) REVERT: J 50 GLU cc_start: 0.8549 (tp30) cc_final: 0.8050 (tp30) REVERT: L 9 GLN cc_start: 0.7590 (OUTLIER) cc_final: 0.6867 (mp10) REVERT: L 24 ILE cc_start: 0.8334 (tp) cc_final: 0.8107 (mt) REVERT: L 47 GLN cc_start: 0.8111 (pt0) cc_final: 0.7889 (pt0) REVERT: L 151 VAL cc_start: 0.6980 (OUTLIER) cc_final: 0.6626 (t) REVERT: N 34 GLN cc_start: 0.7623 (OUTLIER) cc_final: 0.7326 (mp10) REVERT: N 57 GLN cc_start: 0.7864 (mt0) cc_final: 0.7626 (mm-40) REVERT: N 139 TYR cc_start: 0.7893 (m-80) cc_final: 0.7570 (m-80) REVERT: P 9 GLN cc_start: 0.7115 (OUTLIER) cc_final: 0.5894 (mp10) REVERT: P 122 ARG cc_start: 0.8213 (OUTLIER) cc_final: 0.7925 (mmt-90) REVERT: S 9 GLN cc_start: 0.7732 (OUTLIER) cc_final: 0.6722 (mp10) REVERT: S 31 LEU cc_start: 0.8106 (OUTLIER) cc_final: 0.7746 (tt) REVERT: S 50 GLU cc_start: 0.8533 (tp30) cc_final: 0.8243 (tp30) REVERT: U 9 GLN cc_start: 0.7175 (OUTLIER) cc_final: 0.5768 (mp10) REVERT: U 122 ARG cc_start: 0.8265 (OUTLIER) cc_final: 0.7726 (mmm-85) REVERT: W 9 GLN cc_start: 0.7575 (OUTLIER) cc_final: 0.6216 (mp10) REVERT: W 31 LEU cc_start: 0.8072 (OUTLIER) cc_final: 0.7855 (tp) REVERT: W 122 ARG cc_start: 0.8243 (OUTLIER) cc_final: 0.7887 (mmt-90) REVERT: Y 9 GLN cc_start: 0.7499 (OUTLIER) cc_final: 0.6328 (mp10) REVERT: Y 29 ASN cc_start: 0.7421 (OUTLIER) cc_final: 0.7088 (t0) REVERT: Y 44 VAL cc_start: 0.8234 (t) cc_final: 0.8032 (t) REVERT: Y 45 GLN cc_start: 0.7743 (tm-30) cc_final: 0.7421 (tp40) REVERT: Y 122 ARG cc_start: 0.8237 (OUTLIER) cc_final: 0.7811 (mmm160) REVERT: Y 139 TYR cc_start: 0.7971 (m-80) cc_final: 0.7681 (m-80) REVERT: Y 151 VAL cc_start: 0.6882 (OUTLIER) cc_final: 0.6679 (t) REVERT: 0 9 GLN cc_start: 0.7428 (OUTLIER) cc_final: 0.6335 (mp10) REVERT: 0 122 ARG cc_start: 0.8172 (OUTLIER) cc_final: 0.7493 (mmt90) REVERT: 2 9 GLN cc_start: 0.7434 (OUTLIER) cc_final: 0.6492 (mp10) REVERT: 2 45 GLN cc_start: 0.7502 (OUTLIER) cc_final: 0.6882 (tp-100) REVERT: 2 122 ARG cc_start: 0.8196 (OUTLIER) cc_final: 0.7751 (mmm-85) REVERT: 2 139 TYR cc_start: 0.8073 (m-10) cc_final: 0.7772 (m-80) REVERT: 4 9 GLN cc_start: 0.7613 (OUTLIER) cc_final: 0.6210 (mp10) REVERT: 4 24 ILE cc_start: 0.8356 (tp) cc_final: 0.8134 (mt) REVERT: 4 29 ASN cc_start: 0.7461 (OUTLIER) cc_final: 0.7118 (t0) REVERT: 4 122 ARG cc_start: 0.8251 (OUTLIER) cc_final: 0.7922 (mmm160) REVERT: 6 34 GLN cc_start: 0.7590 (OUTLIER) cc_final: 0.7295 (tp40) REVERT: 6 45 GLN cc_start: 0.7561 (tm-30) cc_final: 0.7335 (tp40) REVERT: 6 151 VAL cc_start: 0.7088 (OUTLIER) cc_final: 0.6686 (t) REVERT: 8 9 GLN cc_start: 0.7559 (OUTLIER) cc_final: 0.6271 (mp10) REVERT: 8 50 GLU cc_start: 0.8427 (tp30) cc_final: 0.8167 (tp30) REVERT: 8 139 TYR cc_start: 0.7908 (m-80) cc_final: 0.7568 (m-80) REVERT: a 9 GLN cc_start: 0.7106 (OUTLIER) cc_final: 0.6039 (mp10) REVERT: a 90 ARG cc_start: 0.7373 (mtp85) cc_final: 0.7002 (mtp85) REVERT: a 151 VAL cc_start: 0.6832 (m) cc_final: 0.6565 (t) REVERT: e 122 ARG cc_start: 0.8374 (OUTLIER) cc_final: 0.7849 (mmt-90) REVERT: g 9 GLN cc_start: 0.7464 (OUTLIER) cc_final: 0.6671 (mp10) REVERT: g 31 LEU cc_start: 0.8181 (OUTLIER) cc_final: 0.7952 (tt) REVERT: g 45 GLN cc_start: 0.7593 (tm-30) cc_final: 0.6882 (tt0) REVERT: i 9 GLN cc_start: 0.7497 (OUTLIER) cc_final: 0.6572 (mp10) REVERT: i 75 VAL cc_start: 0.7337 (OUTLIER) cc_final: 0.7082 (p) REVERT: i 151 VAL cc_start: 0.6990 (m) cc_final: 0.6765 (t) REVERT: k 9 GLN cc_start: 0.7426 (OUTLIER) cc_final: 0.6194 (mp10) REVERT: k 101 ASN cc_start: 0.3309 (t0) cc_final: 0.3074 (t0) REVERT: k 151 VAL cc_start: 0.6897 (OUTLIER) cc_final: 0.6670 (t) REVERT: m 9 GLN cc_start: 0.7231 (OUTLIER) cc_final: 0.5644 (mp10) REVERT: m 34 GLN cc_start: 0.7356 (OUTLIER) cc_final: 0.7114 (tp40) REVERT: m 45 GLN cc_start: 0.7619 (tm-30) cc_final: 0.7396 (tp40) REVERT: m 57 GLN cc_start: 0.7986 (mm-40) cc_final: 0.7517 (mt0) REVERT: A 9 GLN cc_start: 0.7541 (OUTLIER) cc_final: 0.6339 (mp10) REVERT: A 122 ARG cc_start: 0.8260 (OUTLIER) cc_final: 0.7830 (mmm-85) REVERT: A 139 TYR cc_start: 0.8100 (m-80) cc_final: 0.7734 (m-80) REVERT: A 151 VAL cc_start: 0.7066 (OUTLIER) cc_final: 0.6780 (t) REVERT: o 9 GLN cc_start: 0.7432 (OUTLIER) cc_final: 0.6293 (mp10) REVERT: o 24 ILE cc_start: 0.8316 (tp) cc_final: 0.8050 (mt) REVERT: o 45 GLN cc_start: 0.7635 (tm-30) cc_final: 0.7383 (tp40) REVERT: o 151 VAL cc_start: 0.6773 (OUTLIER) cc_final: 0.6556 (t) REVERT: q 23 LEU cc_start: 0.8308 (OUTLIER) cc_final: 0.7757 (tt) REVERT: q 31 LEU cc_start: 0.8176 (OUTLIER) cc_final: 0.7888 (tp) REVERT: q 151 VAL cc_start: 0.7442 (OUTLIER) cc_final: 0.7214 (t) REVERT: s 9 GLN cc_start: 0.7576 (OUTLIER) cc_final: 0.6199 (mp10) REVERT: s 34 GLN cc_start: 0.7651 (OUTLIER) cc_final: 0.7331 (mp10) REVERT: s 122 ARG cc_start: 0.8423 (OUTLIER) cc_final: 0.7906 (mmm-85) REVERT: u 9 GLN cc_start: 0.7442 (OUTLIER) cc_final: 0.6505 (mp10) REVERT: u 90 ARG cc_start: 0.7233 (mtp-110) cc_final: 0.6745 (mtp85) REVERT: w 9 GLN cc_start: 0.7328 (OUTLIER) cc_final: 0.6441 (mp10) REVERT: w 31 LEU cc_start: 0.8105 (OUTLIER) cc_final: 0.7830 (tt) REVERT: w 45 GLN cc_start: 0.7848 (tm-30) cc_final: 0.7534 (tp40) REVERT: w 122 ARG cc_start: 0.8337 (OUTLIER) cc_final: 0.8078 (ttm-80) REVERT: y 6 THR cc_start: 0.6747 (m) cc_final: 0.5390 (m) REVERT: y 9 GLN cc_start: 0.7274 (OUTLIER) cc_final: 0.5816 (mp10) REVERT: y 139 TYR cc_start: 0.7986 (m-80) cc_final: 0.7753 (m-80) REVERT: y 151 VAL cc_start: 0.6891 (OUTLIER) cc_final: 0.6554 (t) REVERT: AA 9 GLN cc_start: 0.7530 (OUTLIER) cc_final: 0.6451 (mp10) REVERT: AA 44 VAL cc_start: 0.8140 (t) cc_final: 0.7913 (t) REVERT: AC 139 TYR cc_start: 0.7906 (m-80) cc_final: 0.7653 (m-80) REVERT: AE 9 GLN cc_start: 0.7302 (OUTLIER) cc_final: 0.5962 (mp10) REVERT: AE 48 PHE cc_start: 0.7773 (OUTLIER) cc_final: 0.7169 (t80) REVERT: AG 9 GLN cc_start: 0.7552 (OUTLIER) cc_final: 0.6598 (mp10) REVERT: AG 29 ASN cc_start: 0.7321 (OUTLIER) cc_final: 0.7010 (t0) REVERT: AG 57 GLN cc_start: 0.7978 (mt0) cc_final: 0.7719 (mm-40) REVERT: AG 95 GLU cc_start: 0.6583 (mm-30) cc_final: 0.6242 (mt-10) REVERT: AG 122 ARG cc_start: 0.8262 (OUTLIER) cc_final: 0.7830 (mmt-90) REVERT: AG 151 VAL cc_start: 0.7055 (OUTLIER) cc_final: 0.6779 (t) REVERT: AI 9 GLN cc_start: 0.7663 (OUTLIER) cc_final: 0.6690 (mp10) REVERT: AI 24 ILE cc_start: 0.8504 (tp) cc_final: 0.8202 (mt) REVERT: AK 9 GLN cc_start: 0.7511 (OUTLIER) cc_final: 0.6372 (mp10) REVERT: AK 107 THR cc_start: 0.6397 (t) cc_final: 0.6190 (p) REVERT: AM 9 GLN cc_start: 0.7381 (OUTLIER) cc_final: 0.5959 (mp10) REVERT: AM 23 LEU cc_start: 0.8193 (OUTLIER) cc_final: 0.7939 (tp) REVERT: AM 48 PHE cc_start: 0.7910 (OUTLIER) cc_final: 0.7233 (t80) REVERT: AM 57 GLN cc_start: 0.7929 (mm-40) cc_final: 0.7529 (mt0) REVERT: AM 122 ARG cc_start: 0.8305 (OUTLIER) cc_final: 0.7876 (mmm-85) REVERT: AM 151 VAL cc_start: 0.6934 (OUTLIER) cc_final: 0.6655 (t) REVERT: AO 9 GLN cc_start: 0.7530 (OUTLIER) cc_final: 0.6728 (mp10) REVERT: AO 38 GLN cc_start: 0.8212 (OUTLIER) cc_final: 0.7510 (tp-100) REVERT: AO 48 PHE cc_start: 0.7796 (OUTLIER) cc_final: 0.7345 (t80) REVERT: AO 57 GLN cc_start: 0.7909 (mt0) cc_final: 0.7679 (mm-40) REVERT: AO 122 ARG cc_start: 0.8295 (OUTLIER) cc_final: 0.7851 (mmm-85) REVERT: AO 151 VAL cc_start: 0.7076 (OUTLIER) cc_final: 0.6812 (t) REVERT: AS 9 GLN cc_start: 0.7576 (OUTLIER) cc_final: 0.6312 (mp10) REVERT: AS 48 PHE cc_start: 0.7980 (OUTLIER) cc_final: 0.7471 (t80) REVERT: AS 77 ASP cc_start: 0.7440 (t0) cc_final: 0.7224 (t0) REVERT: AS 122 ARG cc_start: 0.8201 (OUTLIER) cc_final: 0.7796 (mmm-85) REVERT: AU 9 GLN cc_start: 0.7460 (OUTLIER) cc_final: 0.6457 (mp10) REVERT: AU 29 ASN cc_start: 0.7318 (OUTLIER) cc_final: 0.7007 (t0) REVERT: AU 31 LEU cc_start: 0.8184 (OUTLIER) cc_final: 0.7896 (tt) REVERT: AU 48 PHE cc_start: 0.7925 (OUTLIER) cc_final: 0.7360 (t80) REVERT: AU 153 THR cc_start: 0.6722 (m) cc_final: 0.6502 (t) REVERT: AW 9 GLN cc_start: 0.7314 (OUTLIER) cc_final: 0.5814 (mp10) REVERT: AW 48 PHE cc_start: 0.7750 (OUTLIER) cc_final: 0.7507 (t80) REVERT: AW 90 ARG cc_start: 0.7342 (mtp-110) cc_final: 0.6946 (mtp85) REVERT: AW 122 ARG cc_start: 0.8228 (OUTLIER) cc_final: 0.7624 (mmm-85) REVERT: AY 122 ARG cc_start: 0.8240 (OUTLIER) cc_final: 0.7891 (mmm-85) REVERT: A0 9 GLN cc_start: 0.7277 (OUTLIER) cc_final: 0.6441 (mp10) REVERT: A2 4 ILE cc_start: 0.7601 (tp) cc_final: 0.7262 (tt) REVERT: A2 9 GLN cc_start: 0.7084 (OUTLIER) cc_final: 0.6245 (mp10) REVERT: A2 23 LEU cc_start: 0.8228 (OUTLIER) cc_final: 0.7791 (tt) REVERT: A2 46 ARG cc_start: 0.7381 (ttm170) cc_final: 0.6200 (ttt-90) REVERT: A2 48 PHE cc_start: 0.7863 (OUTLIER) cc_final: 0.7399 (t80) REVERT: A2 57 GLN cc_start: 0.8020 (mm-40) cc_final: 0.7518 (mt0) REVERT: A4 9 GLN cc_start: 0.7282 (OUTLIER) cc_final: 0.6582 (mp10) REVERT: A4 48 PHE cc_start: 0.7904 (OUTLIER) cc_final: 0.6734 (t80) REVERT: A4 122 ARG cc_start: 0.8303 (OUTLIER) cc_final: 0.7602 (mmt90) REVERT: A6 9 GLN cc_start: 0.7273 (OUTLIER) cc_final: 0.5701 (mp10) REVERT: A6 31 LEU cc_start: 0.7863 (OUTLIER) cc_final: 0.7566 (tt) REVERT: A6 38 GLN cc_start: 0.8268 (tp40) cc_final: 0.7905 (tm-30) REVERT: A6 48 PHE cc_start: 0.7854 (OUTLIER) cc_final: 0.7359 (t80) REVERT: A6 151 VAL cc_start: 0.6983 (OUTLIER) cc_final: 0.6676 (t) REVERT: A8 9 GLN cc_start: 0.7181 (OUTLIER) cc_final: 0.5620 (mp10) REVERT: A8 48 PHE cc_start: 0.7805 (OUTLIER) cc_final: 0.7565 (t80) REVERT: A8 95 GLU cc_start: 0.6649 (mm-30) cc_final: 0.6222 (mt-10) REVERT: A8 151 VAL cc_start: 0.7054 (OUTLIER) cc_final: 0.6818 (t) outliers start: 336 outliers final: 189 residues processed: 1134 average time/residue: 0.5581 time to fit residues: 1095.0631 Evaluate side-chains 1084 residues out of total 6566 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 298 poor density : 786 time to evaluate : 5.040 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 4 ILE Chi-restraints excluded: chain B residue 9 GLN Chi-restraints excluded: chain B residue 13 LEU Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 29 ASN Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 9 GLN Chi-restraints excluded: chain D residue 29 ASN Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 91 ASN Chi-restraints excluded: chain D residue 103 THR Chi-restraints excluded: chain D residue 122 ARG Chi-restraints excluded: chain F residue 9 GLN Chi-restraints excluded: chain F residue 23 LEU Chi-restraints excluded: chain F residue 29 ASN Chi-restraints excluded: chain F residue 60 VAL Chi-restraints excluded: chain F residue 75 VAL Chi-restraints excluded: chain F residue 103 THR Chi-restraints excluded: chain F residue 122 ARG Chi-restraints excluded: chain H residue 4 ILE Chi-restraints excluded: chain H residue 9 GLN Chi-restraints excluded: chain H residue 29 ASN Chi-restraints excluded: chain H residue 34 GLN Chi-restraints excluded: chain H residue 60 VAL Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 103 THR Chi-restraints excluded: chain H residue 122 ARG Chi-restraints excluded: chain H residue 130 VAL Chi-restraints excluded: chain H residue 151 VAL Chi-restraints excluded: chain J residue 9 GLN Chi-restraints excluded: chain J residue 23 LEU Chi-restraints excluded: chain J residue 29 ASN Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain J residue 130 VAL Chi-restraints excluded: chain L residue 4 ILE Chi-restraints excluded: chain L residue 9 GLN Chi-restraints excluded: chain L residue 13 LEU Chi-restraints excluded: chain L residue 60 VAL Chi-restraints excluded: chain L residue 75 VAL Chi-restraints excluded: chain L residue 151 VAL Chi-restraints excluded: chain N residue 9 GLN Chi-restraints excluded: chain N residue 29 ASN Chi-restraints excluded: chain N residue 34 GLN Chi-restraints excluded: chain N residue 75 VAL Chi-restraints excluded: chain N residue 89 THR Chi-restraints excluded: chain N residue 103 THR Chi-restraints excluded: chain P residue 9 GLN Chi-restraints excluded: chain P residue 13 LEU Chi-restraints excluded: chain P residue 29 ASN Chi-restraints excluded: chain P residue 122 ARG Chi-restraints excluded: chain S residue 4 ILE Chi-restraints excluded: chain S residue 9 GLN Chi-restraints excluded: chain S residue 23 LEU Chi-restraints excluded: chain S residue 31 LEU Chi-restraints excluded: chain S residue 34 GLN Chi-restraints excluded: chain S residue 60 VAL Chi-restraints excluded: chain S residue 69 VAL Chi-restraints excluded: chain S residue 75 VAL Chi-restraints excluded: chain U residue 9 GLN Chi-restraints excluded: chain U residue 13 LEU Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 103 THR Chi-restraints excluded: chain U residue 122 ARG Chi-restraints excluded: chain U residue 130 VAL Chi-restraints excluded: chain W residue 4 ILE Chi-restraints excluded: chain W residue 9 GLN Chi-restraints excluded: chain W residue 13 LEU Chi-restraints excluded: chain W residue 31 LEU Chi-restraints excluded: chain W residue 75 VAL Chi-restraints excluded: chain W residue 122 ARG Chi-restraints excluded: chain Y residue 9 GLN Chi-restraints excluded: chain Y residue 23 LEU Chi-restraints excluded: chain Y residue 29 ASN Chi-restraints excluded: chain Y residue 69 VAL Chi-restraints excluded: chain Y residue 122 ARG Chi-restraints excluded: chain Y residue 151 VAL Chi-restraints excluded: chain 0 residue 9 GLN Chi-restraints excluded: chain 0 residue 13 LEU Chi-restraints excluded: chain 0 residue 23 LEU Chi-restraints excluded: chain 0 residue 29 ASN Chi-restraints excluded: chain 0 residue 69 VAL Chi-restraints excluded: chain 0 residue 122 ARG Chi-restraints excluded: chain 2 residue 9 GLN Chi-restraints excluded: chain 2 residue 29 ASN Chi-restraints excluded: chain 2 residue 45 GLN Chi-restraints excluded: chain 2 residue 75 VAL Chi-restraints excluded: chain 2 residue 93 ILE Chi-restraints excluded: chain 2 residue 122 ARG Chi-restraints excluded: chain 4 residue 9 GLN Chi-restraints excluded: chain 4 residue 29 ASN Chi-restraints excluded: chain 4 residue 75 VAL Chi-restraints excluded: chain 4 residue 103 THR Chi-restraints excluded: chain 4 residue 122 ARG Chi-restraints excluded: chain 6 residue 4 ILE Chi-restraints excluded: chain 6 residue 13 LEU Chi-restraints excluded: chain 6 residue 23 LEU Chi-restraints excluded: chain 6 residue 34 GLN Chi-restraints excluded: chain 6 residue 151 VAL Chi-restraints excluded: chain 8 residue 9 GLN Chi-restraints excluded: chain 8 residue 29 ASN Chi-restraints excluded: chain 8 residue 75 VAL Chi-restraints excluded: chain 8 residue 122 ARG Chi-restraints excluded: chain a residue 4 ILE Chi-restraints excluded: chain a residue 9 GLN Chi-restraints excluded: chain a residue 13 LEU Chi-restraints excluded: chain a residue 29 ASN Chi-restraints excluded: chain a residue 69 VAL Chi-restraints excluded: chain a residue 75 VAL Chi-restraints excluded: chain a residue 106 GLU Chi-restraints excluded: chain a residue 130 VAL Chi-restraints excluded: chain c residue 23 LEU Chi-restraints excluded: chain c residue 75 VAL Chi-restraints excluded: chain c residue 103 THR Chi-restraints excluded: chain c residue 107 THR Chi-restraints excluded: chain c residue 130 VAL Chi-restraints excluded: chain e residue 4 ILE Chi-restraints excluded: chain e residue 9 GLN Chi-restraints excluded: chain e residue 29 ASN Chi-restraints excluded: chain e residue 69 VAL Chi-restraints excluded: chain e residue 103 THR Chi-restraints excluded: chain e residue 122 ARG Chi-restraints excluded: chain e residue 130 VAL Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 9 GLN Chi-restraints excluded: chain g residue 29 ASN Chi-restraints excluded: chain g residue 31 LEU Chi-restraints excluded: chain g residue 130 VAL Chi-restraints excluded: chain i residue 9 GLN Chi-restraints excluded: chain i residue 29 ASN Chi-restraints excluded: chain i residue 34 GLN Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 75 VAL Chi-restraints excluded: chain i residue 103 THR Chi-restraints excluded: chain k residue 9 GLN Chi-restraints excluded: chain k residue 29 ASN Chi-restraints excluded: chain k residue 60 VAL Chi-restraints excluded: chain k residue 103 THR Chi-restraints excluded: chain k residue 107 THR Chi-restraints excluded: chain k residue 130 VAL Chi-restraints excluded: chain k residue 151 VAL Chi-restraints excluded: chain m residue 4 ILE Chi-restraints excluded: chain m residue 9 GLN Chi-restraints excluded: chain m residue 34 GLN Chi-restraints excluded: chain m residue 75 VAL Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain A residue 9 GLN Chi-restraints excluded: chain A residue 11 VAL Chi-restraints excluded: chain A residue 23 LEU Chi-restraints excluded: chain A residue 29 ASN Chi-restraints excluded: chain A residue 31 LEU Chi-restraints excluded: chain A residue 60 VAL Chi-restraints excluded: chain A residue 75 VAL Chi-restraints excluded: chain A residue 122 ARG Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 151 VAL Chi-restraints excluded: chain o residue 9 GLN Chi-restraints excluded: chain o residue 29 ASN Chi-restraints excluded: chain o residue 75 VAL Chi-restraints excluded: chain o residue 103 THR Chi-restraints excluded: chain o residue 151 VAL Chi-restraints excluded: chain q residue 13 LEU Chi-restraints excluded: chain q residue 23 LEU Chi-restraints excluded: chain q residue 31 LEU Chi-restraints excluded: chain q residue 75 VAL Chi-restraints excluded: chain q residue 89 THR Chi-restraints excluded: chain q residue 151 VAL Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 6 THR Chi-restraints excluded: chain s residue 9 GLN Chi-restraints excluded: chain s residue 34 GLN Chi-restraints excluded: chain s residue 122 ARG Chi-restraints excluded: chain s residue 130 VAL Chi-restraints excluded: chain u residue 9 GLN Chi-restraints excluded: chain u residue 13 LEU Chi-restraints excluded: chain u residue 23 LEU Chi-restraints excluded: chain u residue 29 ASN Chi-restraints excluded: chain u residue 75 VAL Chi-restraints excluded: chain u residue 130 VAL Chi-restraints excluded: chain w residue 4 ILE Chi-restraints excluded: chain w residue 9 GLN Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 29 ASN Chi-restraints excluded: chain w residue 31 LEU Chi-restraints excluded: chain w residue 89 THR Chi-restraints excluded: chain w residue 122 ARG Chi-restraints excluded: chain y residue 4 ILE Chi-restraints excluded: chain y residue 9 GLN Chi-restraints excluded: chain y residue 13 LEU Chi-restraints excluded: chain y residue 23 LEU Chi-restraints excluded: chain y residue 29 ASN Chi-restraints excluded: chain y residue 34 GLN Chi-restraints excluded: chain y residue 69 VAL Chi-restraints excluded: chain y residue 75 VAL Chi-restraints excluded: chain y residue 103 THR Chi-restraints excluded: chain y residue 151 VAL Chi-restraints excluded: chain AA residue 9 GLN Chi-restraints excluded: chain AA residue 83 LEU Chi-restraints excluded: chain AA residue 153 THR Chi-restraints excluded: chain AC residue 4 ILE Chi-restraints excluded: chain AC residue 29 ASN Chi-restraints excluded: chain AC residue 75 VAL Chi-restraints excluded: chain AE residue 9 GLN Chi-restraints excluded: chain AE residue 48 PHE Chi-restraints excluded: chain AE residue 69 VAL Chi-restraints excluded: chain AE residue 75 VAL Chi-restraints excluded: chain AE residue 103 THR Chi-restraints excluded: chain AG residue 4 ILE Chi-restraints excluded: chain AG residue 9 GLN Chi-restraints excluded: chain AG residue 29 ASN Chi-restraints excluded: chain AG residue 75 VAL Chi-restraints excluded: chain AG residue 107 THR Chi-restraints excluded: chain AG residue 122 ARG Chi-restraints excluded: chain AG residue 151 VAL Chi-restraints excluded: chain AI residue 4 ILE Chi-restraints excluded: chain AI residue 9 GLN Chi-restraints excluded: chain AI residue 103 THR Chi-restraints excluded: chain AK residue 9 GLN Chi-restraints excluded: chain AK residue 75 VAL Chi-restraints excluded: chain AM residue 9 GLN Chi-restraints excluded: chain AM residue 23 LEU Chi-restraints excluded: chain AM residue 48 PHE Chi-restraints excluded: chain AM residue 60 VAL Chi-restraints excluded: chain AM residue 75 VAL Chi-restraints excluded: chain AM residue 122 ARG Chi-restraints excluded: chain AM residue 151 VAL Chi-restraints excluded: chain AO residue 4 ILE Chi-restraints excluded: chain AO residue 9 GLN Chi-restraints excluded: chain AO residue 38 GLN Chi-restraints excluded: chain AO residue 48 PHE Chi-restraints excluded: chain AO residue 60 VAL Chi-restraints excluded: chain AO residue 103 THR Chi-restraints excluded: chain AO residue 122 ARG Chi-restraints excluded: chain AO residue 130 VAL Chi-restraints excluded: chain AO residue 151 VAL Chi-restraints excluded: chain AQ residue 23 LEU Chi-restraints excluded: chain AQ residue 60 VAL Chi-restraints excluded: chain AQ residue 75 VAL Chi-restraints excluded: chain AQ residue 103 THR Chi-restraints excluded: chain AS residue 9 GLN Chi-restraints excluded: chain AS residue 48 PHE Chi-restraints excluded: chain AS residue 75 VAL Chi-restraints excluded: chain AS residue 122 ARG Chi-restraints excluded: chain AS residue 130 VAL Chi-restraints excluded: chain AU residue 9 GLN Chi-restraints excluded: chain AU residue 13 LEU Chi-restraints excluded: chain AU residue 29 ASN Chi-restraints excluded: chain AU residue 31 LEU Chi-restraints excluded: chain AU residue 48 PHE Chi-restraints excluded: chain AU residue 60 VAL Chi-restraints excluded: chain AU residue 75 VAL Chi-restraints excluded: chain AU residue 89 THR Chi-restraints excluded: chain AW residue 9 GLN Chi-restraints excluded: chain AW residue 23 LEU Chi-restraints excluded: chain AW residue 34 GLN Chi-restraints excluded: chain AW residue 48 PHE Chi-restraints excluded: chain AW residue 60 VAL Chi-restraints excluded: chain AW residue 75 VAL Chi-restraints excluded: chain AW residue 122 ARG Chi-restraints excluded: chain AW residue 153 THR Chi-restraints excluded: chain AY residue 9 GLN Chi-restraints excluded: chain AY residue 31 LEU Chi-restraints excluded: chain AY residue 75 VAL Chi-restraints excluded: chain AY residue 103 THR Chi-restraints excluded: chain AY residue 122 ARG Chi-restraints excluded: chain A0 residue 4 ILE Chi-restraints excluded: chain A0 residue 9 GLN Chi-restraints excluded: chain A0 residue 13 LEU Chi-restraints excluded: chain A0 residue 60 VAL Chi-restraints excluded: chain A0 residue 75 VAL Chi-restraints excluded: chain A0 residue 130 VAL Chi-restraints excluded: chain A2 residue 9 GLN Chi-restraints excluded: chain A2 residue 23 LEU Chi-restraints excluded: chain A2 residue 34 GLN Chi-restraints excluded: chain A2 residue 48 PHE Chi-restraints excluded: chain A2 residue 75 VAL Chi-restraints excluded: chain A2 residue 130 VAL Chi-restraints excluded: chain A2 residue 140 ASN Chi-restraints excluded: chain A4 residue 4 ILE Chi-restraints excluded: chain A4 residue 9 GLN Chi-restraints excluded: chain A4 residue 13 LEU Chi-restraints excluded: chain A4 residue 48 PHE Chi-restraints excluded: chain A4 residue 103 THR Chi-restraints excluded: chain A4 residue 122 ARG Chi-restraints excluded: chain A4 residue 130 VAL Chi-restraints excluded: chain A6 residue 9 GLN Chi-restraints excluded: chain A6 residue 31 LEU Chi-restraints excluded: chain A6 residue 48 PHE Chi-restraints excluded: chain A6 residue 60 VAL Chi-restraints excluded: chain A6 residue 75 VAL Chi-restraints excluded: chain A6 residue 89 THR Chi-restraints excluded: chain A6 residue 151 VAL Chi-restraints excluded: chain A8 residue 9 GLN Chi-restraints excluded: chain A8 residue 13 LEU Chi-restraints excluded: chain A8 residue 48 PHE Chi-restraints excluded: chain A8 residue 103 THR Chi-restraints excluded: chain A8 residue 130 VAL Chi-restraints excluded: chain A8 residue 151 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 735 random chunks: chunk 433 optimal weight: 10.0000 chunk 698 optimal weight: 0.5980 chunk 426 optimal weight: 0.2980 chunk 331 optimal weight: 5.9990 chunk 485 optimal weight: 5.9990 chunk 732 optimal weight: 0.5980 chunk 673 optimal weight: 0.9980 chunk 583 optimal weight: 0.8980 chunk 60 optimal weight: 20.0000 chunk 450 optimal weight: 7.9990 chunk 357 optimal weight: 2.9990 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 57 GLN ** D 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 101 ASN ** P 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 57 GLN S 34 GLN ** U 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 47 GLN ** 2 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 57 GLN 4 29 ASN 4 38 GLN ** 4 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 57 GLN ** 8 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 101 ASN ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 101 ASN ** g 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 57 GLN ** k 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 57 GLN ** w 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 47 GLN AC 57 GLN ** AG 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 57 GLN ** AK 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 57 GLN ** AS 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 57 GLN ** AU 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 57 GLN ** AW 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 57 GLN ** AY 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 57 GLN ** A2 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 57 GLN A6 57 GLN ** A6 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A8 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A8 57 GLN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7645 moved from start: 0.6951 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.197 64484 Z= 0.200 Angle : 0.812 59.198 88788 Z= 0.430 Chirality : 0.043 0.837 10535 Planarity : 0.006 0.103 11123 Dihedral : 17.379 165.439 10511 Min Nonbonded Distance : 1.763 Molprobity Statistics. All-atom Clashscore : 17.81 Ramachandran Plot: Outliers : 1.95 % Allowed : 7.24 % Favored : 90.81 % Rotamer: Outliers : 5.45 % Allowed : 23.33 % Favored : 71.22 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.16 (0.09), residues: 7644 helix: -0.65 (0.08), residues: 3822 sheet: None (None), residues: 0 loop : -2.30 (0.10), residues: 3822 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 152 PHE 0.026 0.001 PHEAI 48 TYR 0.025 0.001 TYR D 139 ARG 0.019 0.000 ARG J 141 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1101 residues out of total 6566 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 314 poor density : 787 time to evaluate : 5.171 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 9 GLN cc_start: 0.7138 (OUTLIER) cc_final: 0.6140 (mp10) REVERT: B 23 LEU cc_start: 0.8244 (OUTLIER) cc_final: 0.7854 (tt) REVERT: B 50 GLU cc_start: 0.8555 (tp30) cc_final: 0.8286 (tp30) REVERT: B 139 TYR cc_start: 0.8040 (m-80) cc_final: 0.7727 (m-80) REVERT: D 9 GLN cc_start: 0.7291 (OUTLIER) cc_final: 0.6086 (mp10) REVERT: D 24 ILE cc_start: 0.8169 (tp) cc_final: 0.7941 (mt) REVERT: D 122 ARG cc_start: 0.8331 (OUTLIER) cc_final: 0.7957 (mmm160) REVERT: F 9 GLN cc_start: 0.7450 (OUTLIER) cc_final: 0.6605 (mp10) REVERT: F 45 GLN cc_start: 0.7732 (tm-30) cc_final: 0.7424 (tp40) REVERT: F 122 ARG cc_start: 0.8239 (OUTLIER) cc_final: 0.7890 (mmt-90) REVERT: F 151 VAL cc_start: 0.6722 (t) cc_final: 0.6475 (t) REVERT: H 9 GLN cc_start: 0.7513 (OUTLIER) cc_final: 0.6878 (mp10) REVERT: H 34 GLN cc_start: 0.7603 (OUTLIER) cc_final: 0.7372 (mp10) REVERT: H 122 ARG cc_start: 0.8271 (OUTLIER) cc_final: 0.7882 (mmm-85) REVERT: H 151 VAL cc_start: 0.7362 (OUTLIER) cc_final: 0.7006 (t) REVERT: J 9 GLN cc_start: 0.7401 (OUTLIER) cc_final: 0.6483 (mp10) REVERT: J 50 GLU cc_start: 0.8551 (tp30) cc_final: 0.8049 (tp30) REVERT: L 9 GLN cc_start: 0.7603 (OUTLIER) cc_final: 0.6868 (mp10) REVERT: L 24 ILE cc_start: 0.8337 (tp) cc_final: 0.8107 (mt) REVERT: L 47 GLN cc_start: 0.8113 (pt0) cc_final: 0.7888 (pt0) REVERT: L 151 VAL cc_start: 0.6974 (OUTLIER) cc_final: 0.6625 (t) REVERT: N 34 GLN cc_start: 0.7615 (OUTLIER) cc_final: 0.7328 (mp10) REVERT: N 57 GLN cc_start: 0.7873 (mt0) cc_final: 0.7625 (mm-40) REVERT: N 139 TYR cc_start: 0.7896 (m-80) cc_final: 0.7568 (m-80) REVERT: P 9 GLN cc_start: 0.7133 (OUTLIER) cc_final: 0.5894 (mp10) REVERT: P 122 ARG cc_start: 0.8207 (OUTLIER) cc_final: 0.7926 (mmt-90) REVERT: S 9 GLN cc_start: 0.7737 (OUTLIER) cc_final: 0.6722 (mp10) REVERT: S 31 LEU cc_start: 0.8105 (OUTLIER) cc_final: 0.7747 (tt) REVERT: S 50 GLU cc_start: 0.8524 (tp30) cc_final: 0.8243 (tp30) REVERT: U 9 GLN cc_start: 0.7184 (OUTLIER) cc_final: 0.5769 (mp10) REVERT: U 122 ARG cc_start: 0.8221 (OUTLIER) cc_final: 0.7729 (mmm-85) REVERT: W 9 GLN cc_start: 0.7612 (OUTLIER) cc_final: 0.6221 (mp10) REVERT: W 31 LEU cc_start: 0.8067 (OUTLIER) cc_final: 0.7855 (tp) REVERT: W 122 ARG cc_start: 0.8239 (OUTLIER) cc_final: 0.7887 (mmt-90) REVERT: Y 9 GLN cc_start: 0.7503 (OUTLIER) cc_final: 0.6330 (mp10) REVERT: Y 29 ASN cc_start: 0.7419 (OUTLIER) cc_final: 0.7088 (t0) REVERT: Y 44 VAL cc_start: 0.8231 (t) cc_final: 0.8024 (t) REVERT: Y 122 ARG cc_start: 0.8243 (OUTLIER) cc_final: 0.7811 (mmm160) REVERT: Y 139 TYR cc_start: 0.7966 (m-80) cc_final: 0.7732 (m-80) REVERT: Y 151 VAL cc_start: 0.6890 (OUTLIER) cc_final: 0.6679 (t) REVERT: 0 9 GLN cc_start: 0.7435 (OUTLIER) cc_final: 0.6337 (mp10) REVERT: 0 122 ARG cc_start: 0.8173 (OUTLIER) cc_final: 0.7493 (mmt90) REVERT: 2 9 GLN cc_start: 0.7440 (OUTLIER) cc_final: 0.6479 (mp10) REVERT: 2 45 GLN cc_start: 0.7521 (OUTLIER) cc_final: 0.6881 (tp-100) REVERT: 2 122 ARG cc_start: 0.8198 (OUTLIER) cc_final: 0.7751 (mmm-85) REVERT: 2 139 TYR cc_start: 0.8075 (m-10) cc_final: 0.7769 (m-80) REVERT: 4 9 GLN cc_start: 0.7622 (OUTLIER) cc_final: 0.6209 (mp10) REVERT: 4 24 ILE cc_start: 0.8351 (tp) cc_final: 0.8129 (mt) REVERT: 4 38 GLN cc_start: 0.8072 (OUTLIER) cc_final: 0.7324 (tp-100) REVERT: 4 122 ARG cc_start: 0.8250 (OUTLIER) cc_final: 0.7920 (mmm160) REVERT: 6 34 GLN cc_start: 0.7586 (OUTLIER) cc_final: 0.7308 (tp40) REVERT: 6 45 GLN cc_start: 0.7579 (tm-30) cc_final: 0.7332 (tp40) REVERT: 6 151 VAL cc_start: 0.7093 (OUTLIER) cc_final: 0.6684 (t) REVERT: 8 9 GLN cc_start: 0.7562 (OUTLIER) cc_final: 0.6271 (mp10) REVERT: 8 50 GLU cc_start: 0.8429 (tp30) cc_final: 0.8167 (tp30) REVERT: 8 139 TYR cc_start: 0.7912 (m-80) cc_final: 0.7568 (m-80) REVERT: a 9 GLN cc_start: 0.7125 (OUTLIER) cc_final: 0.6039 (mp10) REVERT: a 90 ARG cc_start: 0.7372 (mtp85) cc_final: 0.7003 (mtp85) REVERT: a 151 VAL cc_start: 0.6829 (m) cc_final: 0.6566 (t) REVERT: e 122 ARG cc_start: 0.8371 (OUTLIER) cc_final: 0.7850 (mmt-90) REVERT: g 9 GLN cc_start: 0.7476 (OUTLIER) cc_final: 0.6671 (mp10) REVERT: g 31 LEU cc_start: 0.8181 (OUTLIER) cc_final: 0.7953 (tt) REVERT: g 45 GLN cc_start: 0.7596 (tm-30) cc_final: 0.6883 (tt0) REVERT: i 9 GLN cc_start: 0.7495 (OUTLIER) cc_final: 0.6573 (mp10) REVERT: i 75 VAL cc_start: 0.7333 (OUTLIER) cc_final: 0.7081 (p) REVERT: i 151 VAL cc_start: 0.6986 (OUTLIER) cc_final: 0.6764 (t) REVERT: k 9 GLN cc_start: 0.7432 (OUTLIER) cc_final: 0.6194 (mp10) REVERT: k 101 ASN cc_start: 0.3305 (t0) cc_final: 0.3071 (t0) REVERT: k 151 VAL cc_start: 0.6896 (OUTLIER) cc_final: 0.6670 (t) REVERT: m 9 GLN cc_start: 0.7232 (OUTLIER) cc_final: 0.5648 (mp10) REVERT: m 34 GLN cc_start: 0.7354 (OUTLIER) cc_final: 0.7118 (tp40) REVERT: m 45 GLN cc_start: 0.7610 (tm-30) cc_final: 0.7386 (tp40) REVERT: A 9 GLN cc_start: 0.7544 (OUTLIER) cc_final: 0.6342 (mp10) REVERT: A 122 ARG cc_start: 0.8266 (OUTLIER) cc_final: 0.7833 (mmm-85) REVERT: A 139 TYR cc_start: 0.8098 (m-80) cc_final: 0.7734 (m-80) REVERT: A 151 VAL cc_start: 0.7065 (OUTLIER) cc_final: 0.6780 (t) REVERT: o 9 GLN cc_start: 0.7429 (OUTLIER) cc_final: 0.6294 (mp10) REVERT: o 24 ILE cc_start: 0.8319 (tp) cc_final: 0.8048 (mt) REVERT: o 45 GLN cc_start: 0.7629 (tm-30) cc_final: 0.7382 (tp40) REVERT: o 151 VAL cc_start: 0.6764 (OUTLIER) cc_final: 0.6555 (t) REVERT: q 23 LEU cc_start: 0.8310 (OUTLIER) cc_final: 0.7758 (tt) REVERT: q 31 LEU cc_start: 0.8178 (OUTLIER) cc_final: 0.7888 (tp) REVERT: q 151 VAL cc_start: 0.7449 (OUTLIER) cc_final: 0.7212 (t) REVERT: s 9 GLN cc_start: 0.7593 (OUTLIER) cc_final: 0.6198 (mp10) REVERT: s 34 GLN cc_start: 0.7779 (OUTLIER) cc_final: 0.7330 (mp10) REVERT: s 122 ARG cc_start: 0.8369 (OUTLIER) cc_final: 0.7909 (mmm-85) REVERT: u 9 GLN cc_start: 0.7457 (OUTLIER) cc_final: 0.6506 (mp10) REVERT: u 90 ARG cc_start: 0.7233 (mtp-110) cc_final: 0.6745 (mtp85) REVERT: w 9 GLN cc_start: 0.7334 (OUTLIER) cc_final: 0.6442 (mp10) REVERT: w 31 LEU cc_start: 0.8095 (OUTLIER) cc_final: 0.7832 (tt) REVERT: w 45 GLN cc_start: 0.7845 (tm-30) cc_final: 0.7534 (tp40) REVERT: w 122 ARG cc_start: 0.8341 (OUTLIER) cc_final: 0.8079 (ttm-80) REVERT: y 6 THR cc_start: 0.6737 (m) cc_final: 0.5394 (m) REVERT: y 9 GLN cc_start: 0.7271 (OUTLIER) cc_final: 0.5815 (mp10) REVERT: y 139 TYR cc_start: 0.7990 (m-80) cc_final: 0.7753 (m-80) REVERT: y 151 VAL cc_start: 0.6891 (OUTLIER) cc_final: 0.6552 (t) REVERT: AA 9 GLN cc_start: 0.7521 (OUTLIER) cc_final: 0.6451 (mp10) REVERT: AA 44 VAL cc_start: 0.8150 (t) cc_final: 0.7921 (t) REVERT: AC 139 TYR cc_start: 0.7920 (m-80) cc_final: 0.7650 (m-80) REVERT: AE 9 GLN cc_start: 0.7319 (OUTLIER) cc_final: 0.5962 (mp10) REVERT: AE 48 PHE cc_start: 0.7761 (OUTLIER) cc_final: 0.7170 (t80) REVERT: AG 9 GLN cc_start: 0.7548 (OUTLIER) cc_final: 0.6598 (mp10) REVERT: AG 29 ASN cc_start: 0.7323 (OUTLIER) cc_final: 0.7011 (t0) REVERT: AG 57 GLN cc_start: 0.7975 (mt0) cc_final: 0.7719 (mm-40) REVERT: AG 95 GLU cc_start: 0.6584 (mm-30) cc_final: 0.6242 (mt-10) REVERT: AG 122 ARG cc_start: 0.8253 (OUTLIER) cc_final: 0.7830 (mmt-90) REVERT: AG 151 VAL cc_start: 0.7048 (OUTLIER) cc_final: 0.6779 (t) REVERT: AI 9 GLN cc_start: 0.7663 (OUTLIER) cc_final: 0.6690 (mp10) REVERT: AI 24 ILE cc_start: 0.8497 (tp) cc_final: 0.8203 (mt) REVERT: AK 9 GLN cc_start: 0.7521 (OUTLIER) cc_final: 0.6373 (mp10) REVERT: AK 107 THR cc_start: 0.6407 (t) cc_final: 0.6191 (p) REVERT: AM 9 GLN cc_start: 0.7302 (OUTLIER) cc_final: 0.5955 (mp10) REVERT: AM 23 LEU cc_start: 0.8195 (OUTLIER) cc_final: 0.7937 (tp) REVERT: AM 48 PHE cc_start: 0.7905 (OUTLIER) cc_final: 0.7233 (t80) REVERT: AM 57 GLN cc_start: 0.7963 (mm-40) cc_final: 0.7531 (mt0) REVERT: AM 122 ARG cc_start: 0.8306 (OUTLIER) cc_final: 0.7876 (mmm-85) REVERT: AM 151 VAL cc_start: 0.6930 (OUTLIER) cc_final: 0.6655 (t) REVERT: AO 9 GLN cc_start: 0.7548 (OUTLIER) cc_final: 0.6730 (mp10) REVERT: AO 48 PHE cc_start: 0.7803 (OUTLIER) cc_final: 0.7346 (t80) REVERT: AO 57 GLN cc_start: 0.7914 (mt0) cc_final: 0.7677 (mm-40) REVERT: AO 122 ARG cc_start: 0.8296 (OUTLIER) cc_final: 0.7853 (mmm-85) REVERT: AO 151 VAL cc_start: 0.7079 (OUTLIER) cc_final: 0.6812 (t) REVERT: AS 9 GLN cc_start: 0.7577 (OUTLIER) cc_final: 0.6313 (mp10) REVERT: AS 48 PHE cc_start: 0.7979 (OUTLIER) cc_final: 0.7459 (t80) REVERT: AS 77 ASP cc_start: 0.7437 (t0) cc_final: 0.7223 (t0) REVERT: AS 122 ARG cc_start: 0.8235 (OUTLIER) cc_final: 0.7782 (mmm-85) REVERT: AU 9 GLN cc_start: 0.7447 (OUTLIER) cc_final: 0.6458 (mp10) REVERT: AU 29 ASN cc_start: 0.7316 (OUTLIER) cc_final: 0.7010 (t0) REVERT: AU 31 LEU cc_start: 0.8182 (OUTLIER) cc_final: 0.7892 (tt) REVERT: AU 48 PHE cc_start: 0.7914 (OUTLIER) cc_final: 0.7361 (t80) REVERT: AU 153 THR cc_start: 0.6720 (m) cc_final: 0.6502 (t) REVERT: AW 9 GLN cc_start: 0.7332 (OUTLIER) cc_final: 0.5815 (mp10) REVERT: AW 48 PHE cc_start: 0.7754 (OUTLIER) cc_final: 0.7506 (t80) REVERT: AW 90 ARG cc_start: 0.7352 (mtp-110) cc_final: 0.6945 (mtp85) REVERT: AW 122 ARG cc_start: 0.8279 (OUTLIER) cc_final: 0.7624 (mmm-85) REVERT: AY 122 ARG cc_start: 0.8240 (OUTLIER) cc_final: 0.7890 (mmm-85) REVERT: A0 9 GLN cc_start: 0.7284 (OUTLIER) cc_final: 0.6441 (mp10) REVERT: A2 4 ILE cc_start: 0.7596 (tp) cc_final: 0.7263 (tt) REVERT: A2 9 GLN cc_start: 0.7083 (OUTLIER) cc_final: 0.6245 (mp10) REVERT: A2 23 LEU cc_start: 0.8221 (OUTLIER) cc_final: 0.7791 (tt) REVERT: A2 46 ARG cc_start: 0.7372 (ttm170) cc_final: 0.6199 (ttt-90) REVERT: A2 48 PHE cc_start: 0.7863 (OUTLIER) cc_final: 0.7398 (t80) REVERT: A2 57 GLN cc_start: 0.8021 (mm-40) cc_final: 0.7519 (mt0) REVERT: A4 9 GLN cc_start: 0.7292 (OUTLIER) cc_final: 0.6583 (mp10) REVERT: A4 48 PHE cc_start: 0.7898 (OUTLIER) cc_final: 0.6734 (t80) REVERT: A4 122 ARG cc_start: 0.8298 (OUTLIER) cc_final: 0.7604 (mmt90) REVERT: A6 9 GLN cc_start: 0.7277 (OUTLIER) cc_final: 0.5705 (mp10) REVERT: A6 31 LEU cc_start: 0.7869 (OUTLIER) cc_final: 0.7568 (tt) REVERT: A6 38 GLN cc_start: 0.8241 (tp40) cc_final: 0.7913 (tm-30) REVERT: A6 48 PHE cc_start: 0.7853 (OUTLIER) cc_final: 0.7359 (t80) REVERT: A6 151 VAL cc_start: 0.6979 (OUTLIER) cc_final: 0.6676 (t) REVERT: A8 9 GLN cc_start: 0.7212 (OUTLIER) cc_final: 0.5627 (mp10) REVERT: A8 48 PHE cc_start: 0.7798 (OUTLIER) cc_final: 0.7564 (t80) REVERT: A8 95 GLU cc_start: 0.6664 (mm-30) cc_final: 0.6222 (mt-10) REVERT: A8 151 VAL cc_start: 0.7046 (OUTLIER) cc_final: 0.6819 (t) outliers start: 314 outliers final: 196 residues processed: 1035 average time/residue: 0.5549 time to fit residues: 999.3143 Evaluate side-chains 1087 residues out of total 6566 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 305 poor density : 782 time to evaluate : 5.001 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 4 ILE Chi-restraints excluded: chain B residue 9 GLN Chi-restraints excluded: chain B residue 13 LEU Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 29 ASN Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 9 GLN Chi-restraints excluded: chain D residue 29 ASN Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 91 ASN Chi-restraints excluded: chain D residue 103 THR Chi-restraints excluded: chain D residue 122 ARG Chi-restraints excluded: chain F residue 9 GLN Chi-restraints excluded: chain F residue 23 LEU Chi-restraints excluded: chain F residue 29 ASN Chi-restraints excluded: chain F residue 60 VAL Chi-restraints excluded: chain F residue 75 VAL Chi-restraints excluded: chain F residue 103 THR Chi-restraints excluded: chain F residue 122 ARG Chi-restraints excluded: chain H residue 4 ILE Chi-restraints excluded: chain H residue 9 GLN Chi-restraints excluded: chain H residue 29 ASN Chi-restraints excluded: chain H residue 34 GLN Chi-restraints excluded: chain H residue 60 VAL Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 103 THR Chi-restraints excluded: chain H residue 122 ARG Chi-restraints excluded: chain H residue 130 VAL Chi-restraints excluded: chain H residue 151 VAL Chi-restraints excluded: chain J residue 9 GLN Chi-restraints excluded: chain J residue 23 LEU Chi-restraints excluded: chain J residue 29 ASN Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain J residue 130 VAL Chi-restraints excluded: chain L residue 4 ILE Chi-restraints excluded: chain L residue 9 GLN Chi-restraints excluded: chain L residue 13 LEU Chi-restraints excluded: chain L residue 60 VAL Chi-restraints excluded: chain L residue 75 VAL Chi-restraints excluded: chain L residue 151 VAL Chi-restraints excluded: chain N residue 9 GLN Chi-restraints excluded: chain N residue 29 ASN Chi-restraints excluded: chain N residue 34 GLN Chi-restraints excluded: chain N residue 60 VAL Chi-restraints excluded: chain N residue 75 VAL Chi-restraints excluded: chain N residue 89 THR Chi-restraints excluded: chain N residue 103 THR Chi-restraints excluded: chain P residue 9 GLN Chi-restraints excluded: chain P residue 13 LEU Chi-restraints excluded: chain P residue 29 ASN Chi-restraints excluded: chain P residue 122 ARG Chi-restraints excluded: chain S residue 4 ILE Chi-restraints excluded: chain S residue 9 GLN Chi-restraints excluded: chain S residue 23 LEU Chi-restraints excluded: chain S residue 31 LEU Chi-restraints excluded: chain S residue 60 VAL Chi-restraints excluded: chain S residue 69 VAL Chi-restraints excluded: chain S residue 75 VAL Chi-restraints excluded: chain U residue 9 GLN Chi-restraints excluded: chain U residue 13 LEU Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 103 THR Chi-restraints excluded: chain U residue 122 ARG Chi-restraints excluded: chain U residue 130 VAL Chi-restraints excluded: chain W residue 4 ILE Chi-restraints excluded: chain W residue 9 GLN Chi-restraints excluded: chain W residue 13 LEU Chi-restraints excluded: chain W residue 31 LEU Chi-restraints excluded: chain W residue 34 GLN Chi-restraints excluded: chain W residue 75 VAL Chi-restraints excluded: chain W residue 122 ARG Chi-restraints excluded: chain Y residue 9 GLN Chi-restraints excluded: chain Y residue 23 LEU Chi-restraints excluded: chain Y residue 29 ASN Chi-restraints excluded: chain Y residue 122 ARG Chi-restraints excluded: chain Y residue 151 VAL Chi-restraints excluded: chain 0 residue 9 GLN Chi-restraints excluded: chain 0 residue 13 LEU Chi-restraints excluded: chain 0 residue 23 LEU Chi-restraints excluded: chain 0 residue 29 ASN Chi-restraints excluded: chain 0 residue 122 ARG Chi-restraints excluded: chain 2 residue 9 GLN Chi-restraints excluded: chain 2 residue 29 ASN Chi-restraints excluded: chain 2 residue 45 GLN Chi-restraints excluded: chain 2 residue 60 VAL Chi-restraints excluded: chain 2 residue 75 VAL Chi-restraints excluded: chain 2 residue 93 ILE Chi-restraints excluded: chain 2 residue 122 ARG Chi-restraints excluded: chain 4 residue 9 GLN Chi-restraints excluded: chain 4 residue 38 GLN Chi-restraints excluded: chain 4 residue 75 VAL Chi-restraints excluded: chain 4 residue 89 THR Chi-restraints excluded: chain 4 residue 103 THR Chi-restraints excluded: chain 4 residue 122 ARG Chi-restraints excluded: chain 6 residue 4 ILE Chi-restraints excluded: chain 6 residue 13 LEU Chi-restraints excluded: chain 6 residue 23 LEU Chi-restraints excluded: chain 6 residue 34 GLN Chi-restraints excluded: chain 6 residue 60 VAL Chi-restraints excluded: chain 6 residue 151 VAL Chi-restraints excluded: chain 8 residue 9 GLN Chi-restraints excluded: chain 8 residue 29 ASN Chi-restraints excluded: chain 8 residue 60 VAL Chi-restraints excluded: chain 8 residue 75 VAL Chi-restraints excluded: chain 8 residue 122 ARG Chi-restraints excluded: chain a residue 4 ILE Chi-restraints excluded: chain a residue 9 GLN Chi-restraints excluded: chain a residue 13 LEU Chi-restraints excluded: chain a residue 29 ASN Chi-restraints excluded: chain a residue 60 VAL Chi-restraints excluded: chain a residue 75 VAL Chi-restraints excluded: chain a residue 106 GLU Chi-restraints excluded: chain a residue 130 VAL Chi-restraints excluded: chain c residue 23 LEU Chi-restraints excluded: chain c residue 75 VAL Chi-restraints excluded: chain c residue 103 THR Chi-restraints excluded: chain c residue 107 THR Chi-restraints excluded: chain c residue 130 VAL Chi-restraints excluded: chain e residue 4 ILE Chi-restraints excluded: chain e residue 9 GLN Chi-restraints excluded: chain e residue 29 ASN Chi-restraints excluded: chain e residue 31 LEU Chi-restraints excluded: chain e residue 103 THR Chi-restraints excluded: chain e residue 122 ARG Chi-restraints excluded: chain e residue 130 VAL Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 9 GLN Chi-restraints excluded: chain g residue 29 ASN Chi-restraints excluded: chain g residue 31 LEU Chi-restraints excluded: chain g residue 106 GLU Chi-restraints excluded: chain g residue 130 VAL Chi-restraints excluded: chain i residue 9 GLN Chi-restraints excluded: chain i residue 29 ASN Chi-restraints excluded: chain i residue 34 GLN Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 75 VAL Chi-restraints excluded: chain i residue 103 THR Chi-restraints excluded: chain i residue 151 VAL Chi-restraints excluded: chain k residue 9 GLN Chi-restraints excluded: chain k residue 29 ASN Chi-restraints excluded: chain k residue 60 VAL Chi-restraints excluded: chain k residue 103 THR Chi-restraints excluded: chain k residue 107 THR Chi-restraints excluded: chain k residue 130 VAL Chi-restraints excluded: chain k residue 151 VAL Chi-restraints excluded: chain m residue 4 ILE Chi-restraints excluded: chain m residue 9 GLN Chi-restraints excluded: chain m residue 34 GLN Chi-restraints excluded: chain m residue 75 VAL Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain A residue 9 GLN Chi-restraints excluded: chain A residue 11 VAL Chi-restraints excluded: chain A residue 23 LEU Chi-restraints excluded: chain A residue 29 ASN Chi-restraints excluded: chain A residue 31 LEU Chi-restraints excluded: chain A residue 60 VAL Chi-restraints excluded: chain A residue 75 VAL Chi-restraints excluded: chain A residue 122 ARG Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 151 VAL Chi-restraints excluded: chain o residue 9 GLN Chi-restraints excluded: chain o residue 29 ASN Chi-restraints excluded: chain o residue 75 VAL Chi-restraints excluded: chain o residue 103 THR Chi-restraints excluded: chain o residue 151 VAL Chi-restraints excluded: chain q residue 13 LEU Chi-restraints excluded: chain q residue 23 LEU Chi-restraints excluded: chain q residue 31 LEU Chi-restraints excluded: chain q residue 75 VAL Chi-restraints excluded: chain q residue 89 THR Chi-restraints excluded: chain q residue 151 VAL Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 6 THR Chi-restraints excluded: chain s residue 9 GLN Chi-restraints excluded: chain s residue 34 GLN Chi-restraints excluded: chain s residue 122 ARG Chi-restraints excluded: chain s residue 130 VAL Chi-restraints excluded: chain u residue 9 GLN Chi-restraints excluded: chain u residue 13 LEU Chi-restraints excluded: chain u residue 23 LEU Chi-restraints excluded: chain u residue 29 ASN Chi-restraints excluded: chain u residue 60 VAL Chi-restraints excluded: chain u residue 75 VAL Chi-restraints excluded: chain u residue 130 VAL Chi-restraints excluded: chain w residue 4 ILE Chi-restraints excluded: chain w residue 9 GLN Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 29 ASN Chi-restraints excluded: chain w residue 31 LEU Chi-restraints excluded: chain w residue 89 THR Chi-restraints excluded: chain w residue 122 ARG Chi-restraints excluded: chain y residue 4 ILE Chi-restraints excluded: chain y residue 9 GLN Chi-restraints excluded: chain y residue 13 LEU Chi-restraints excluded: chain y residue 23 LEU Chi-restraints excluded: chain y residue 29 ASN Chi-restraints excluded: chain y residue 34 GLN Chi-restraints excluded: chain y residue 69 VAL Chi-restraints excluded: chain y residue 75 VAL Chi-restraints excluded: chain y residue 103 THR Chi-restraints excluded: chain y residue 151 VAL Chi-restraints excluded: chain AA residue 9 GLN Chi-restraints excluded: chain AA residue 83 LEU Chi-restraints excluded: chain AA residue 153 THR Chi-restraints excluded: chain AC residue 4 ILE Chi-restraints excluded: chain AC residue 29 ASN Chi-restraints excluded: chain AC residue 75 VAL Chi-restraints excluded: chain AC residue 79 LEU Chi-restraints excluded: chain AE residue 9 GLN Chi-restraints excluded: chain AE residue 48 PHE Chi-restraints excluded: chain AE residue 69 VAL Chi-restraints excluded: chain AE residue 75 VAL Chi-restraints excluded: chain AE residue 103 THR Chi-restraints excluded: chain AG residue 4 ILE Chi-restraints excluded: chain AG residue 9 GLN Chi-restraints excluded: chain AG residue 29 ASN Chi-restraints excluded: chain AG residue 75 VAL Chi-restraints excluded: chain AG residue 107 THR Chi-restraints excluded: chain AG residue 122 ARG Chi-restraints excluded: chain AG residue 151 VAL Chi-restraints excluded: chain AI residue 4 ILE Chi-restraints excluded: chain AI residue 9 GLN Chi-restraints excluded: chain AI residue 103 THR Chi-restraints excluded: chain AK residue 9 GLN Chi-restraints excluded: chain AK residue 75 VAL Chi-restraints excluded: chain AM residue 9 GLN Chi-restraints excluded: chain AM residue 23 LEU Chi-restraints excluded: chain AM residue 48 PHE Chi-restraints excluded: chain AM residue 60 VAL Chi-restraints excluded: chain AM residue 75 VAL Chi-restraints excluded: chain AM residue 79 LEU Chi-restraints excluded: chain AM residue 122 ARG Chi-restraints excluded: chain AM residue 151 VAL Chi-restraints excluded: chain AO residue 4 ILE Chi-restraints excluded: chain AO residue 9 GLN Chi-restraints excluded: chain AO residue 48 PHE Chi-restraints excluded: chain AO residue 60 VAL Chi-restraints excluded: chain AO residue 103 THR Chi-restraints excluded: chain AO residue 106 GLU Chi-restraints excluded: chain AO residue 122 ARG Chi-restraints excluded: chain AO residue 130 VAL Chi-restraints excluded: chain AO residue 151 VAL Chi-restraints excluded: chain AQ residue 23 LEU Chi-restraints excluded: chain AQ residue 60 VAL Chi-restraints excluded: chain AQ residue 75 VAL Chi-restraints excluded: chain AQ residue 103 THR Chi-restraints excluded: chain AS residue 9 GLN Chi-restraints excluded: chain AS residue 48 PHE Chi-restraints excluded: chain AS residue 75 VAL Chi-restraints excluded: chain AS residue 122 ARG Chi-restraints excluded: chain AS residue 130 VAL Chi-restraints excluded: chain AU residue 9 GLN Chi-restraints excluded: chain AU residue 13 LEU Chi-restraints excluded: chain AU residue 29 ASN Chi-restraints excluded: chain AU residue 31 LEU Chi-restraints excluded: chain AU residue 48 PHE Chi-restraints excluded: chain AU residue 60 VAL Chi-restraints excluded: chain AU residue 75 VAL Chi-restraints excluded: chain AU residue 89 THR Chi-restraints excluded: chain AW residue 9 GLN Chi-restraints excluded: chain AW residue 23 LEU Chi-restraints excluded: chain AW residue 34 GLN Chi-restraints excluded: chain AW residue 48 PHE Chi-restraints excluded: chain AW residue 60 VAL Chi-restraints excluded: chain AW residue 75 VAL Chi-restraints excluded: chain AW residue 122 ARG Chi-restraints excluded: chain AW residue 153 THR Chi-restraints excluded: chain AY residue 9 GLN Chi-restraints excluded: chain AY residue 31 LEU Chi-restraints excluded: chain AY residue 75 VAL Chi-restraints excluded: chain AY residue 103 THR Chi-restraints excluded: chain AY residue 122 ARG Chi-restraints excluded: chain A0 residue 4 ILE Chi-restraints excluded: chain A0 residue 9 GLN Chi-restraints excluded: chain A0 residue 13 LEU Chi-restraints excluded: chain A0 residue 60 VAL Chi-restraints excluded: chain A0 residue 75 VAL Chi-restraints excluded: chain A0 residue 130 VAL Chi-restraints excluded: chain A2 residue 9 GLN Chi-restraints excluded: chain A2 residue 23 LEU Chi-restraints excluded: chain A2 residue 34 GLN Chi-restraints excluded: chain A2 residue 48 PHE Chi-restraints excluded: chain A2 residue 75 VAL Chi-restraints excluded: chain A2 residue 130 VAL Chi-restraints excluded: chain A2 residue 140 ASN Chi-restraints excluded: chain A4 residue 9 GLN Chi-restraints excluded: chain A4 residue 13 LEU Chi-restraints excluded: chain A4 residue 48 PHE Chi-restraints excluded: chain A4 residue 103 THR Chi-restraints excluded: chain A4 residue 122 ARG Chi-restraints excluded: chain A4 residue 130 VAL Chi-restraints excluded: chain A6 residue 9 GLN Chi-restraints excluded: chain A6 residue 31 LEU Chi-restraints excluded: chain A6 residue 48 PHE Chi-restraints excluded: chain A6 residue 60 VAL Chi-restraints excluded: chain A6 residue 75 VAL Chi-restraints excluded: chain A6 residue 89 THR Chi-restraints excluded: chain A6 residue 151 VAL Chi-restraints excluded: chain A8 residue 9 GLN Chi-restraints excluded: chain A8 residue 13 LEU Chi-restraints excluded: chain A8 residue 48 PHE Chi-restraints excluded: chain A8 residue 103 THR Chi-restraints excluded: chain A8 residue 130 VAL Chi-restraints excluded: chain A8 residue 151 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 735 random chunks: chunk 463 optimal weight: 6.9990 chunk 621 optimal weight: 0.9990 chunk 178 optimal weight: 10.0000 chunk 537 optimal weight: 3.9990 chunk 86 optimal weight: 4.9990 chunk 162 optimal weight: 5.9990 chunk 584 optimal weight: 0.4980 chunk 244 optimal weight: 4.9990 chunk 599 optimal weight: 6.9990 chunk 73 optimal weight: 8.9990 chunk 107 optimal weight: 0.9980 overall best weight: 2.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 57 GLN ** D 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 101 ASN ** P 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 57 GLN ** S 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 57 GLN ** 4 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 57 GLN ** 8 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 101 ASN ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 57 GLN ** k 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 57 GLN ** w 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 57 GLN ** AG 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 57 GLN ** AK 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 57 GLN ** AS 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 57 GLN ** AU 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 57 GLN ** AW 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 57 GLN ** AY 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 57 GLN ** A2 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 57 GLN ** A6 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 57 GLN ** A6 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A8 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A8 57 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3616 r_free = 0.3616 target = 0.129681 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3334 r_free = 0.3334 target = 0.109623 restraints weight = 505261.989| |-----------------------------------------------------------------------------| r_work (start): 0.3321 rms_B_bonded: 5.16 r_work (final): 0.3321 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3320 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3320 r_free = 0.3320 target_work(ls_wunit_k1) = 0.108 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3319 r_free = 0.3319 target_work(ls_wunit_k1) = 0.108 | | occupancies: max = 1.00 min = 0.31 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3319 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7583 moved from start: 0.6951 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.263 64484 Z= 0.202 Angle : 0.847 59.159 88788 Z= 0.459 Chirality : 0.045 1.805 10535 Planarity : 0.006 0.101 11123 Dihedral : 17.378 165.434 10511 Min Nonbonded Distance : 1.647 Molprobity Statistics. All-atom Clashscore : 17.79 Ramachandran Plot: Outliers : 1.95 % Allowed : 7.20 % Favored : 90.85 % Rotamer: Outliers : 5.46 % Allowed : 23.26 % Favored : 71.28 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.16 (0.09), residues: 7644 helix: -0.66 (0.08), residues: 3822 sheet: None (None), residues: 0 loop : -2.30 (0.10), residues: 3822 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 152 PHE 0.030 0.001 PHEAI 48 TYR 0.028 0.001 TYR D 139 ARG 0.023 0.000 ARG J 141 =============================================================================== Job complete usr+sys time: 20815.60 seconds wall clock time: 363 minutes 18.06 seconds (21798.06 seconds total)