Starting phenix.real_space_refine (version: dev) on Mon May 16 13:35:27 2022 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9g_2699/05_2022/3j9g_2699.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9g_2699/05_2022/3j9g_2699.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9g_2699/05_2022/3j9g_2699.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9g_2699/05_2022/3j9g_2699.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9g_2699/05_2022/3j9g_2699.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9g_2699/05_2022/3j9g_2699.pdb" } resolution = 3.5 write_initial_geo_file = False refinement { macro_cycles = 10 } 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= -99.091 sd= 111.770 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 Convert atoms to be neutral Process input model Symmetric amino acids flipped Residue "A PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 250": "OD1" <-> "OD2" Residue "B TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 250": "OD1" <-> "OD2" Residue "D TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 250": "OD1" <-> "OD2" Residue "F TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 250": "OD1" <-> "OD2" Residue "H TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 250": "OD1" <-> "OD2" Residue "J TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 250": "OD1" <-> "OD2" Residue "L TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 250": "OD1" <-> "OD2" Residue "N TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 250": "OD1" <-> "OD2" Residue "P TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 250": "OD1" <-> "OD2" Residue "R TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 250": "OD1" <-> "OD2" Residue "T TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 250": "OD1" <-> "OD2" Residue "V TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 250": "OD1" <-> "OD2" Residue "X TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 250": "OD1" <-> "OD2" Residue "Z TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 250": "OD1" <-> "OD2" Residue "b TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 250": "OD1" <-> "OD2" Residue "d TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 250": "OD1" <-> "OD2" Residue "f TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 250": "OD1" <-> "OD2" Residue "h TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 250": "OD1" <-> "OD2" Residue "j TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 250": "OD1" <-> "OD2" Residue "l TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 250": "OD1" <-> "OD2" Residue "n TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 250": "OD1" <-> "OD2" Residue "p TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 250": "OD1" <-> "OD2" Residue "r TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 250": "OD1" <-> "OD2" Residue "t TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 250": "OD1" <-> "OD2" Residue "v TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 250": "OD1" <-> "OD2" Residue "x TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ASP 250": "OD1" <-> "OD2" Residue "z TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 250": "OD1" <-> "OD2" Residue "2 TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 250": "OD1" <-> "OD2" Residue "4 TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 250": "OD1" <-> "OD2" Residue "6 TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 250": "OD1" <-> "OD2" Residue "8 TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.34s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-4597/modules/chem_data/mon_lib" Total number of atoms: 132930 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "B" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "C" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "D" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "E" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "F" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "G" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "H" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "I" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "J" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "K" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "L" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "M" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "N" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "O" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "P" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "Q" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "R" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "S" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "T" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "U" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "V" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "W" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "X" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "Y" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "Z" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "a" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "b" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "c" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "d" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "e" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "f" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "g" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "h" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "i" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "j" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "k" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "l" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "m" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "n" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "o" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "p" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "q" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "r" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "s" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "t" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "u" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "v" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "w" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "x" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "y" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "z" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "1" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "2" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "3" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "4" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "5" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "6" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "7" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "8" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Time building chain proxies: 52.24, per 1000 atoms: 0.39 Number of scatterers: 132930 At special positions: 0 Unit cell: (276, 275.5, 171.5, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 420 16.00 O 25320 8.00 N 22500 7.00 C 84690 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: 37.90 Conformation dependent library (CDL) restraints added in 14.8 seconds 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 31560 Finding SS restraints... Secondary structure from input PDB file: 780 helices and 186 sheets defined 47.0% alpha, 14.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.93 Creating SS restraints... Processing helix chain 'A' and resid 61 through 70 Processing helix chain 'A' and resid 97 through 101 Processing helix chain 'A' and resid 102 through 109 Processing helix chain 'A' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU A 116 " --> pdb=" O GLU A 112 " (cutoff:3.500A) Processing helix chain 'B' and resid 62 through 85 removed outlier: 3.768A pdb=" N GLU B 82 " --> pdb=" O ALA B 78 " (cutoff:3.500A) Processing helix chain 'B' and resid 86 through 104 Processing helix chain 'B' and resid 105 through 106 No H-bonds generated for 'chain 'B' and resid 105 through 106' Processing helix chain 'B' and resid 107 through 110 Processing helix chain 'B' and resid 120 through 131 Processing helix chain 'B' and resid 133 through 136 Processing helix chain 'B' and resid 137 through 144 Processing helix chain 'B' and resid 168 through 186 Processing helix chain 'B' and resid 195 through 199 Processing helix chain 'B' and resid 202 through 209 Proline residue: B 207 - end of helix Processing helix chain 'B' and resid 211 through 216 Processing helix chain 'B' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS B 220 " --> pdb=" O GLU B 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 217 through 220' Processing helix chain 'B' and resid 221 through 228 Processing helix chain 'B' and resid 232 through 234 No H-bonds generated for 'chain 'B' and resid 232 through 234' Processing helix chain 'B' and resid 268 through 272 Processing helix chain 'B' and resid 277 through 293 Processing helix chain 'B' and resid 332 through 342 Processing helix chain 'B' and resid 373 through 388 Processing helix chain 'B' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE B 394 " --> pdb=" O PRO B 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU B 408 " --> pdb=" O VAL B 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN B 409 " --> pdb=" O LEU B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 415 through 428 Processing helix chain 'B' and resid 429 through 431 No H-bonds generated for 'chain 'B' and resid 429 through 431' Processing helix chain 'B' and resid 438 through 445 Processing helix chain 'C' and resid 61 through 70 Processing helix chain 'C' and resid 97 through 101 Processing helix chain 'C' and resid 102 through 109 Processing helix chain 'C' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU C 116 " --> pdb=" O GLU C 112 " (cutoff:3.500A) Processing helix chain 'D' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU D 82 " --> pdb=" O ALA D 78 " (cutoff:3.500A) Processing helix chain 'D' and resid 86 through 104 Processing helix chain 'D' and resid 105 through 106 No H-bonds generated for 'chain 'D' and resid 105 through 106' Processing helix chain 'D' and resid 107 through 110 Processing helix chain 'D' and resid 120 through 131 Processing helix chain 'D' and resid 133 through 136 Processing helix chain 'D' and resid 137 through 144 Processing helix chain 'D' and resid 168 through 186 Processing helix chain 'D' and resid 195 through 199 Processing helix chain 'D' and resid 202 through 209 Proline residue: D 207 - end of helix Processing helix chain 'D' and resid 211 through 216 Processing helix chain 'D' and resid 217 through 220 removed outlier: 5.910A pdb=" N LYS D 220 " --> pdb=" O GLU D 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 217 through 220' Processing helix chain 'D' and resid 221 through 228 Processing helix chain 'D' and resid 232 through 234 No H-bonds generated for 'chain 'D' and resid 232 through 234' Processing helix chain 'D' and resid 268 through 272 Processing helix chain 'D' and resid 277 through 293 Processing helix chain 'D' and resid 332 through 342 Processing helix chain 'D' and resid 373 through 388 Processing helix chain 'D' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE D 394 " --> pdb=" O PRO D 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU D 408 " --> pdb=" O VAL D 404 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLN D 409 " --> pdb=" O LEU D 405 " (cutoff:3.500A) Processing helix chain 'D' and resid 415 through 428 Processing helix chain 'D' and resid 429 through 431 No H-bonds generated for 'chain 'D' and resid 429 through 431' Processing helix chain 'D' and resid 438 through 445 Processing helix chain 'E' and resid 61 through 70 Processing helix chain 'E' and resid 97 through 101 Processing helix chain 'E' and resid 102 through 109 Processing helix chain 'E' and resid 110 through 125 removed outlier: 4.543A pdb=" N LEU E 116 " --> pdb=" O GLU E 112 " (cutoff:3.500A) Processing helix chain 'F' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU F 82 " --> pdb=" O ALA F 78 " (cutoff:3.500A) Processing helix chain 'F' and resid 86 through 104 Processing helix chain 'F' and resid 105 through 106 No H-bonds generated for 'chain 'F' and resid 105 through 106' Processing helix chain 'F' and resid 107 through 110 Processing helix chain 'F' and resid 120 through 131 Processing helix chain 'F' and resid 133 through 136 Processing helix chain 'F' and resid 137 through 144 Processing helix chain 'F' and resid 168 through 186 Processing helix chain 'F' and resid 195 through 199 Processing helix chain 'F' and resid 202 through 209 Proline residue: F 207 - end of helix Processing helix chain 'F' and resid 211 through 216 Processing helix chain 'F' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS F 220 " --> pdb=" O GLU F 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 217 through 220' Processing helix chain 'F' and resid 221 through 228 Processing helix chain 'F' and resid 232 through 234 No H-bonds generated for 'chain 'F' and resid 232 through 234' Processing helix chain 'F' and resid 268 through 272 Processing helix chain 'F' and resid 277 through 293 Processing helix chain 'F' and resid 332 through 342 Processing helix chain 'F' and resid 373 through 388 Processing helix chain 'F' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE F 394 " --> pdb=" O PRO F 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU F 408 " --> pdb=" O VAL F 404 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLN F 409 " --> pdb=" O LEU F 405 " (cutoff:3.500A) Processing helix chain 'F' and resid 415 through 428 Processing helix chain 'F' and resid 429 through 431 No H-bonds generated for 'chain 'F' and resid 429 through 431' Processing helix chain 'F' and resid 438 through 445 Processing helix chain 'G' and resid 61 through 70 Processing helix chain 'G' and resid 97 through 101 Processing helix chain 'G' and resid 102 through 109 Processing helix chain 'G' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU G 116 " --> pdb=" O GLU G 112 " (cutoff:3.500A) Processing helix chain 'H' and resid 62 through 85 removed outlier: 3.766A pdb=" N GLU H 82 " --> pdb=" O ALA H 78 " (cutoff:3.500A) Processing helix chain 'H' and resid 86 through 104 Processing helix chain 'H' and resid 105 through 106 No H-bonds generated for 'chain 'H' and resid 105 through 106' Processing helix chain 'H' and resid 107 through 110 Processing helix chain 'H' and resid 120 through 131 Processing helix chain 'H' and resid 133 through 136 Processing helix chain 'H' and resid 137 through 144 Processing helix chain 'H' and resid 168 through 186 Processing helix chain 'H' and resid 195 through 199 Processing helix chain 'H' and resid 202 through 209 Proline residue: H 207 - end of helix Processing helix chain 'H' and resid 211 through 216 Processing helix chain 'H' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS H 220 " --> pdb=" O GLU H 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 217 through 220' Processing helix chain 'H' and resid 221 through 228 Processing helix chain 'H' and resid 232 through 234 No H-bonds generated for 'chain 'H' and resid 232 through 234' Processing helix chain 'H' and resid 268 through 272 Processing helix chain 'H' and resid 277 through 293 Processing helix chain 'H' and resid 332 through 342 Processing helix chain 'H' and resid 373 through 388 Processing helix chain 'H' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE H 394 " --> pdb=" O PRO H 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU H 408 " --> pdb=" O VAL H 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN H 409 " --> pdb=" O LEU H 405 " (cutoff:3.500A) Processing helix chain 'H' and resid 415 through 428 Processing helix chain 'H' and resid 429 through 431 No H-bonds generated for 'chain 'H' and resid 429 through 431' Processing helix chain 'H' and resid 438 through 445 Processing helix chain 'I' and resid 61 through 70 Processing helix chain 'I' and resid 97 through 101 Processing helix chain 'I' and resid 102 through 109 Processing helix chain 'I' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU I 116 " --> pdb=" O GLU I 112 " (cutoff:3.500A) Processing helix chain 'J' and resid 62 through 85 removed outlier: 3.766A pdb=" N GLU J 82 " --> pdb=" O ALA J 78 " (cutoff:3.500A) Processing helix chain 'J' and resid 86 through 104 Processing helix chain 'J' and resid 105 through 106 No H-bonds generated for 'chain 'J' and resid 105 through 106' Processing helix chain 'J' and resid 107 through 110 Processing helix chain 'J' and resid 120 through 131 Processing helix chain 'J' and resid 133 through 136 Processing helix chain 'J' and resid 137 through 144 Processing helix chain 'J' and resid 168 through 186 Processing helix chain 'J' and resid 195 through 199 Processing helix chain 'J' and resid 202 through 209 Proline residue: J 207 - end of helix Processing helix chain 'J' and resid 211 through 216 Processing helix chain 'J' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS J 220 " --> pdb=" O GLU J 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 217 through 220' Processing helix chain 'J' and resid 221 through 228 Processing helix chain 'J' and resid 232 through 234 No H-bonds generated for 'chain 'J' and resid 232 through 234' Processing helix chain 'J' and resid 268 through 272 Processing helix chain 'J' and resid 277 through 293 Processing helix chain 'J' and resid 332 through 342 Processing helix chain 'J' and resid 373 through 388 Processing helix chain 'J' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE J 394 " --> pdb=" O PRO J 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU J 408 " --> pdb=" O VAL J 404 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLN J 409 " --> pdb=" O LEU J 405 " (cutoff:3.500A) Processing helix chain 'J' and resid 415 through 428 Processing helix chain 'J' and resid 429 through 431 No H-bonds generated for 'chain 'J' and resid 429 through 431' Processing helix chain 'J' and resid 438 through 445 Processing helix chain 'K' and resid 61 through 70 Processing helix chain 'K' and resid 97 through 101 Processing helix chain 'K' and resid 102 through 109 Processing helix chain 'K' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU K 116 " --> pdb=" O GLU K 112 " (cutoff:3.500A) Processing helix chain 'L' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU L 82 " --> pdb=" O ALA L 78 " (cutoff:3.500A) Processing helix chain 'L' and resid 86 through 104 Processing helix chain 'L' and resid 105 through 106 No H-bonds generated for 'chain 'L' and resid 105 through 106' Processing helix chain 'L' and resid 107 through 110 Processing helix chain 'L' and resid 120 through 131 Processing helix chain 'L' and resid 133 through 136 Processing helix chain 'L' and resid 137 through 144 Processing helix chain 'L' and resid 168 through 186 Processing helix chain 'L' and resid 195 through 199 Processing helix chain 'L' and resid 202 through 209 Proline residue: L 207 - end of helix Processing helix chain 'L' and resid 211 through 216 Processing helix chain 'L' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS L 220 " --> pdb=" O GLU L 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 217 through 220' Processing helix chain 'L' and resid 221 through 228 Processing helix chain 'L' and resid 232 through 234 No H-bonds generated for 'chain 'L' and resid 232 through 234' Processing helix chain 'L' and resid 268 through 272 Processing helix chain 'L' and resid 277 through 293 Processing helix chain 'L' and resid 332 through 342 Processing helix chain 'L' and resid 373 through 388 Processing helix chain 'L' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE L 394 " --> pdb=" O PRO L 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU L 408 " --> pdb=" O VAL L 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN L 409 " --> pdb=" O LEU L 405 " (cutoff:3.500A) Processing helix chain 'L' and resid 415 through 428 Processing helix chain 'L' and resid 429 through 431 No H-bonds generated for 'chain 'L' and resid 429 through 431' Processing helix chain 'L' and resid 438 through 445 Processing helix chain 'M' and resid 61 through 70 Processing helix chain 'M' and resid 97 through 101 Processing helix chain 'M' and resid 102 through 109 Processing helix chain 'M' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU M 116 " --> pdb=" O GLU M 112 " (cutoff:3.500A) Processing helix chain 'N' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU N 82 " --> pdb=" O ALA N 78 " (cutoff:3.500A) Processing helix chain 'N' and resid 86 through 104 Processing helix chain 'N' and resid 105 through 106 No H-bonds generated for 'chain 'N' and resid 105 through 106' Processing helix chain 'N' and resid 107 through 110 Processing helix chain 'N' and resid 120 through 131 Processing helix chain 'N' and resid 133 through 136 Processing helix chain 'N' and resid 137 through 144 Processing helix chain 'N' and resid 168 through 186 Processing helix chain 'N' and resid 195 through 199 Processing helix chain 'N' and resid 202 through 209 Proline residue: N 207 - end of helix Processing helix chain 'N' and resid 211 through 216 Processing helix chain 'N' and resid 217 through 220 removed outlier: 5.910A pdb=" N LYS N 220 " --> pdb=" O GLU N 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 217 through 220' Processing helix chain 'N' and resid 221 through 228 Processing helix chain 'N' and resid 232 through 234 No H-bonds generated for 'chain 'N' and resid 232 through 234' Processing helix chain 'N' and resid 268 through 272 Processing helix chain 'N' and resid 277 through 293 Processing helix chain 'N' and resid 332 through 342 Processing helix chain 'N' and resid 373 through 388 Processing helix chain 'N' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE N 394 " --> pdb=" O PRO N 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU N 408 " --> pdb=" O VAL N 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN N 409 " --> pdb=" O LEU N 405 " (cutoff:3.500A) Processing helix chain 'N' and resid 415 through 428 Processing helix chain 'N' and resid 429 through 431 No H-bonds generated for 'chain 'N' and resid 429 through 431' Processing helix chain 'N' and resid 438 through 445 Processing helix chain 'O' and resid 61 through 70 Processing helix chain 'O' and resid 97 through 101 Processing helix chain 'O' and resid 102 through 109 Processing helix chain 'O' and resid 110 through 125 removed outlier: 4.543A pdb=" N LEU O 116 " --> pdb=" O GLU O 112 " (cutoff:3.500A) Processing helix chain 'P' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU P 82 " --> pdb=" O ALA P 78 " (cutoff:3.500A) Processing helix chain 'P' and resid 86 through 104 Processing helix chain 'P' and resid 105 through 106 No H-bonds generated for 'chain 'P' and resid 105 through 106' Processing helix chain 'P' and resid 107 through 110 Processing helix chain 'P' and resid 120 through 131 Processing helix chain 'P' and resid 133 through 136 Processing helix chain 'P' and resid 137 through 144 Processing helix chain 'P' and resid 168 through 186 Processing helix chain 'P' and resid 195 through 199 Processing helix chain 'P' and resid 202 through 209 Proline residue: P 207 - end of helix Processing helix chain 'P' and resid 211 through 216 Processing helix chain 'P' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS P 220 " --> pdb=" O GLU P 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 217 through 220' Processing helix chain 'P' and resid 221 through 228 Processing helix chain 'P' and resid 232 through 234 No H-bonds generated for 'chain 'P' and resid 232 through 234' Processing helix chain 'P' and resid 268 through 272 Processing helix chain 'P' and resid 277 through 293 Processing helix chain 'P' and resid 332 through 342 Processing helix chain 'P' and resid 373 through 388 Processing helix chain 'P' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE P 394 " --> pdb=" O PRO P 390 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU P 408 " --> pdb=" O VAL P 404 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLN P 409 " --> pdb=" O LEU P 405 " (cutoff:3.500A) Processing helix chain 'P' and resid 415 through 428 Processing helix chain 'P' and resid 429 through 431 No H-bonds generated for 'chain 'P' and resid 429 through 431' Processing helix chain 'P' and resid 438 through 445 Processing helix chain 'Q' and resid 61 through 70 Processing helix chain 'Q' and resid 97 through 101 Processing helix chain 'Q' and resid 102 through 109 Processing helix chain 'Q' and resid 110 through 125 removed outlier: 4.543A pdb=" N LEU Q 116 " --> pdb=" O GLU Q 112 " (cutoff:3.500A) Processing helix chain 'R' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU R 82 " --> pdb=" O ALA R 78 " (cutoff:3.500A) Processing helix chain 'R' and resid 86 through 104 Processing helix chain 'R' and resid 105 through 106 No H-bonds generated for 'chain 'R' and resid 105 through 106' Processing helix chain 'R' and resid 107 through 110 Processing helix chain 'R' and resid 120 through 131 Processing helix chain 'R' and resid 133 through 136 Processing helix chain 'R' and resid 137 through 144 Processing helix chain 'R' and resid 168 through 186 Processing helix chain 'R' and resid 195 through 199 Processing helix chain 'R' and resid 202 through 209 Proline residue: R 207 - end of helix Processing helix chain 'R' and resid 211 through 216 Processing helix chain 'R' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS R 220 " --> pdb=" O GLU R 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 217 through 220' Processing helix chain 'R' and resid 221 through 228 Processing helix chain 'R' and resid 232 through 234 No H-bonds generated for 'chain 'R' and resid 232 through 234' Processing helix chain 'R' and resid 268 through 272 Processing helix chain 'R' and resid 277 through 293 Processing helix chain 'R' and resid 332 through 342 Processing helix chain 'R' and resid 373 through 388 Processing helix chain 'R' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE R 394 " --> pdb=" O PRO R 390 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU R 408 " --> pdb=" O VAL R 404 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLN R 409 " --> pdb=" O LEU R 405 " (cutoff:3.500A) Processing helix chain 'R' and resid 415 through 428 Processing helix chain 'R' and resid 429 through 431 No H-bonds generated for 'chain 'R' and resid 429 through 431' Processing helix chain 'R' and resid 438 through 445 Processing helix chain 'S' and resid 61 through 70 Processing helix chain 'S' and resid 97 through 101 Processing helix chain 'S' and resid 102 through 109 Processing helix chain 'S' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU S 116 " --> pdb=" O GLU S 112 " (cutoff:3.500A) Processing helix chain 'T' and resid 62 through 85 removed outlier: 3.766A pdb=" N GLU T 82 " --> pdb=" O ALA T 78 " (cutoff:3.500A) Processing helix chain 'T' and resid 86 through 104 Processing helix chain 'T' and resid 105 through 106 No H-bonds generated for 'chain 'T' and resid 105 through 106' Processing helix chain 'T' and resid 107 through 110 Processing helix chain 'T' and resid 120 through 131 Processing helix chain 'T' and resid 133 through 136 Processing helix chain 'T' and resid 137 through 144 Processing helix chain 'T' and resid 168 through 186 Processing helix chain 'T' and resid 195 through 199 Processing helix chain 'T' and resid 202 through 209 Proline residue: T 207 - end of helix Processing helix chain 'T' and resid 211 through 216 Processing helix chain 'T' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS T 220 " --> pdb=" O GLU T 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 217 through 220' Processing helix chain 'T' and resid 221 through 228 Processing helix chain 'T' and resid 232 through 234 No H-bonds generated for 'chain 'T' and resid 232 through 234' Processing helix chain 'T' and resid 268 through 272 Processing helix chain 'T' and resid 277 through 293 Processing helix chain 'T' and resid 332 through 342 Processing helix chain 'T' and resid 373 through 388 Processing helix chain 'T' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE T 394 " --> pdb=" O PRO T 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU T 408 " --> pdb=" O VAL T 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN T 409 " --> pdb=" O LEU T 405 " (cutoff:3.500A) Processing helix chain 'T' and resid 415 through 428 Processing helix chain 'T' and resid 429 through 431 No H-bonds generated for 'chain 'T' and resid 429 through 431' Processing helix chain 'T' and resid 438 through 445 Processing helix chain 'U' and resid 61 through 70 Processing helix chain 'U' and resid 97 through 101 Processing helix chain 'U' and resid 102 through 109 Processing helix chain 'U' and resid 110 through 125 removed outlier: 4.541A pdb=" N LEU U 116 " --> pdb=" O GLU U 112 " (cutoff:3.500A) Processing helix chain 'V' and resid 62 through 85 removed outlier: 3.766A pdb=" N GLU V 82 " --> pdb=" O ALA V 78 " (cutoff:3.500A) Processing helix chain 'V' and resid 86 through 104 Processing helix chain 'V' and resid 105 through 106 No H-bonds generated for 'chain 'V' and resid 105 through 106' Processing helix chain 'V' and resid 107 through 110 Processing helix chain 'V' and resid 120 through 131 Processing helix chain 'V' and resid 133 through 136 Processing helix chain 'V' and resid 137 through 144 Processing helix chain 'V' and resid 168 through 186 Processing helix chain 'V' and resid 195 through 199 Processing helix chain 'V' and resid 202 through 209 Proline residue: V 207 - end of helix Processing helix chain 'V' and resid 211 through 216 Processing helix chain 'V' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS V 220 " --> pdb=" O GLU V 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 217 through 220' Processing helix chain 'V' and resid 221 through 228 Processing helix chain 'V' and resid 232 through 234 No H-bonds generated for 'chain 'V' and resid 232 through 234' Processing helix chain 'V' and resid 268 through 272 Processing helix chain 'V' and resid 277 through 293 Processing helix chain 'V' and resid 332 through 342 Processing helix chain 'V' and resid 373 through 388 Processing helix chain 'V' and resid 388 through 410 removed outlier: 4.377A pdb=" N ILE V 394 " --> pdb=" O PRO V 390 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU V 408 " --> pdb=" O VAL V 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN V 409 " --> pdb=" O LEU V 405 " (cutoff:3.500A) Processing helix chain 'V' and resid 415 through 428 Processing helix chain 'V' and resid 429 through 431 No H-bonds generated for 'chain 'V' and resid 429 through 431' Processing helix chain 'V' and resid 438 through 445 Processing helix chain 'W' and resid 61 through 70 Processing helix chain 'W' and resid 97 through 101 Processing helix chain 'W' and resid 102 through 109 Processing helix chain 'W' and resid 110 through 125 removed outlier: 4.543A pdb=" N LEU W 116 " --> pdb=" O GLU W 112 " (cutoff:3.500A) Processing helix chain 'X' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU X 82 " --> pdb=" O ALA X 78 " (cutoff:3.500A) Processing helix chain 'X' and resid 86 through 104 Processing helix chain 'X' and resid 105 through 106 No H-bonds generated for 'chain 'X' and resid 105 through 106' Processing helix chain 'X' and resid 107 through 110 Processing helix chain 'X' and resid 120 through 131 Processing helix chain 'X' and resid 133 through 136 Processing helix chain 'X' and resid 137 through 144 Processing helix chain 'X' and resid 168 through 186 Processing helix chain 'X' and resid 195 through 199 Processing helix chain 'X' and resid 202 through 209 Proline residue: X 207 - end of helix Processing helix chain 'X' and resid 211 through 216 Processing helix chain 'X' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS X 220 " --> pdb=" O GLU X 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 217 through 220' Processing helix chain 'X' and resid 221 through 228 Processing helix chain 'X' and resid 232 through 234 No H-bonds generated for 'chain 'X' and resid 232 through 234' Processing helix chain 'X' and resid 268 through 272 Processing helix chain 'X' and resid 277 through 293 Processing helix chain 'X' and resid 332 through 342 Processing helix chain 'X' and resid 373 through 388 Processing helix chain 'X' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE X 394 " --> pdb=" O PRO X 390 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU X 408 " --> pdb=" O VAL X 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN X 409 " --> pdb=" O LEU X 405 " (cutoff:3.500A) Processing helix chain 'X' and resid 415 through 428 Processing helix chain 'X' and resid 429 through 431 No H-bonds generated for 'chain 'X' and resid 429 through 431' Processing helix chain 'X' and resid 438 through 445 Processing helix chain 'Y' and resid 61 through 70 Processing helix chain 'Y' and resid 97 through 101 Processing helix chain 'Y' and resid 102 through 109 Processing helix chain 'Y' and resid 110 through 125 removed outlier: 4.543A pdb=" N LEU Y 116 " --> pdb=" O GLU Y 112 " (cutoff:3.500A) Processing helix chain 'Z' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU Z 82 " --> pdb=" O ALA Z 78 " (cutoff:3.500A) Processing helix chain 'Z' and resid 86 through 104 Processing helix chain 'Z' and resid 105 through 106 No H-bonds generated for 'chain 'Z' and resid 105 through 106' Processing helix chain 'Z' and resid 107 through 110 Processing helix chain 'Z' and resid 120 through 131 Processing helix chain 'Z' and resid 133 through 136 Processing helix chain 'Z' and resid 137 through 144 Processing helix chain 'Z' and resid 168 through 186 Processing helix chain 'Z' and resid 195 through 199 Processing helix chain 'Z' and resid 202 through 209 Proline residue: Z 207 - end of helix Processing helix chain 'Z' and resid 211 through 216 Processing helix chain 'Z' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS Z 220 " --> pdb=" O GLU Z 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 217 through 220' Processing helix chain 'Z' and resid 221 through 228 Processing helix chain 'Z' and resid 232 through 234 No H-bonds generated for 'chain 'Z' and resid 232 through 234' Processing helix chain 'Z' and resid 268 through 272 Processing helix chain 'Z' and resid 277 through 293 Processing helix chain 'Z' and resid 332 through 342 Processing helix chain 'Z' and resid 373 through 388 Processing helix chain 'Z' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE Z 394 " --> pdb=" O PRO Z 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU Z 408 " --> pdb=" O VAL Z 404 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLN Z 409 " --> pdb=" O LEU Z 405 " (cutoff:3.500A) Processing helix chain 'Z' and resid 415 through 428 Processing helix chain 'Z' and resid 429 through 431 No H-bonds generated for 'chain 'Z' and resid 429 through 431' Processing helix chain 'Z' and resid 438 through 445 Processing helix chain 'a' and resid 61 through 70 Processing helix chain 'a' and resid 97 through 101 Processing helix chain 'a' and resid 102 through 109 Processing helix chain 'a' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU a 116 " --> pdb=" O GLU a 112 " (cutoff:3.500A) Processing helix chain 'b' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU b 82 " --> pdb=" O ALA b 78 " (cutoff:3.500A) Processing helix chain 'b' and resid 86 through 104 Processing helix chain 'b' and resid 105 through 106 No H-bonds generated for 'chain 'b' and resid 105 through 106' Processing helix chain 'b' and resid 107 through 110 Processing helix chain 'b' and resid 120 through 131 Processing helix chain 'b' and resid 133 through 136 Processing helix chain 'b' and resid 137 through 144 Processing helix chain 'b' and resid 168 through 186 Processing helix chain 'b' and resid 195 through 199 Processing helix chain 'b' and resid 202 through 209 Proline residue: b 207 - end of helix Processing helix chain 'b' and resid 211 through 216 Processing helix chain 'b' and resid 217 through 220 removed outlier: 5.910A pdb=" N LYS b 220 " --> pdb=" O GLU b 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 217 through 220' Processing helix chain 'b' and resid 221 through 228 Processing helix chain 'b' and resid 232 through 234 No H-bonds generated for 'chain 'b' and resid 232 through 234' Processing helix chain 'b' and resid 268 through 272 Processing helix chain 'b' and resid 277 through 293 Processing helix chain 'b' and resid 332 through 342 Processing helix chain 'b' and resid 373 through 388 Processing helix chain 'b' and resid 388 through 410 removed outlier: 4.379A pdb=" N ILE b 394 " --> pdb=" O PRO b 390 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU b 408 " --> pdb=" O VAL b 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN b 409 " --> pdb=" O LEU b 405 " (cutoff:3.500A) Processing helix chain 'b' and resid 415 through 428 Processing helix chain 'b' and resid 429 through 431 No H-bonds generated for 'chain 'b' and resid 429 through 431' Processing helix chain 'b' and resid 438 through 445 Processing helix chain 'c' and resid 61 through 70 Processing helix chain 'c' and resid 97 through 101 Processing helix chain 'c' and resid 102 through 109 Processing helix chain 'c' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU c 116 " --> pdb=" O GLU c 112 " (cutoff:3.500A) Processing helix chain 'd' and resid 62 through 85 removed outlier: 3.766A pdb=" N GLU d 82 " --> pdb=" O ALA d 78 " (cutoff:3.500A) Processing helix chain 'd' and resid 86 through 104 Processing helix chain 'd' and resid 105 through 106 No H-bonds generated for 'chain 'd' and resid 105 through 106' Processing helix chain 'd' and resid 107 through 110 Processing helix chain 'd' and resid 120 through 131 Processing helix chain 'd' and resid 133 through 136 Processing helix chain 'd' and resid 137 through 144 Processing helix chain 'd' and resid 168 through 186 Processing helix chain 'd' and resid 195 through 199 Processing helix chain 'd' and resid 202 through 209 Proline residue: d 207 - end of helix Processing helix chain 'd' and resid 211 through 216 Processing helix chain 'd' and resid 217 through 220 removed outlier: 5.910A pdb=" N LYS d 220 " --> pdb=" O GLU d 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 217 through 220' Processing helix chain 'd' and resid 221 through 228 Processing helix chain 'd' and resid 232 through 234 No H-bonds generated for 'chain 'd' and resid 232 through 234' Processing helix chain 'd' and resid 268 through 272 Processing helix chain 'd' and resid 277 through 293 Processing helix chain 'd' and resid 332 through 342 Processing helix chain 'd' and resid 373 through 388 Processing helix chain 'd' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE d 394 " --> pdb=" O PRO d 390 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU d 408 " --> pdb=" O VAL d 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN d 409 " --> pdb=" O LEU d 405 " (cutoff:3.500A) Processing helix chain 'd' and resid 415 through 428 Processing helix chain 'd' and resid 429 through 431 No H-bonds generated for 'chain 'd' and resid 429 through 431' Processing helix chain 'd' and resid 438 through 445 Processing helix chain 'e' and resid 61 through 70 Processing helix chain 'e' and resid 97 through 101 Processing helix chain 'e' and resid 102 through 109 Processing helix chain 'e' and resid 110 through 125 removed outlier: 4.543A pdb=" N LEU e 116 " --> pdb=" O GLU e 112 " (cutoff:3.500A) Processing helix chain 'f' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU f 82 " --> pdb=" O ALA f 78 " (cutoff:3.500A) Processing helix chain 'f' and resid 86 through 104 Processing helix chain 'f' and resid 105 through 106 No H-bonds generated for 'chain 'f' and resid 105 through 106' Processing helix chain 'f' and resid 107 through 110 Processing helix chain 'f' and resid 120 through 131 Processing helix chain 'f' and resid 133 through 136 Processing helix chain 'f' and resid 137 through 144 Processing helix chain 'f' and resid 168 through 186 Processing helix chain 'f' and resid 195 through 199 Processing helix chain 'f' and resid 202 through 209 Proline residue: f 207 - end of helix Processing helix chain 'f' and resid 211 through 216 Processing helix chain 'f' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS f 220 " --> pdb=" O GLU f 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 217 through 220' Processing helix chain 'f' and resid 221 through 228 Processing helix chain 'f' and resid 232 through 234 No H-bonds generated for 'chain 'f' and resid 232 through 234' Processing helix chain 'f' and resid 268 through 272 Processing helix chain 'f' and resid 277 through 293 Processing helix chain 'f' and resid 332 through 342 Processing helix chain 'f' and resid 373 through 388 Processing helix chain 'f' and resid 388 through 410 removed outlier: 4.377A pdb=" N ILE f 394 " --> pdb=" O PRO f 390 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU f 408 " --> pdb=" O VAL f 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN f 409 " --> pdb=" O LEU f 405 " (cutoff:3.500A) Processing helix chain 'f' and resid 415 through 428 Processing helix chain 'f' and resid 429 through 431 No H-bonds generated for 'chain 'f' and resid 429 through 431' Processing helix chain 'f' and resid 438 through 445 Processing helix chain 'g' and resid 61 through 70 Processing helix chain 'g' and resid 97 through 101 Processing helix chain 'g' and resid 102 through 109 Processing helix chain 'g' and resid 110 through 125 removed outlier: 4.543A pdb=" N LEU g 116 " --> pdb=" O GLU g 112 " (cutoff:3.500A) Processing helix chain 'h' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU h 82 " --> pdb=" O ALA h 78 " (cutoff:3.500A) Processing helix chain 'h' and resid 86 through 104 Processing helix chain 'h' and resid 105 through 106 No H-bonds generated for 'chain 'h' and resid 105 through 106' Processing helix chain 'h' and resid 107 through 110 Processing helix chain 'h' and resid 120 through 131 Processing helix chain 'h' and resid 133 through 136 Processing helix chain 'h' and resid 137 through 144 Processing helix chain 'h' and resid 168 through 186 Processing helix chain 'h' and resid 195 through 199 Processing helix chain 'h' and resid 202 through 209 Proline residue: h 207 - end of helix Processing helix chain 'h' and resid 211 through 216 Processing helix chain 'h' and resid 217 through 220 removed outlier: 5.910A pdb=" N LYS h 220 " --> pdb=" O GLU h 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 217 through 220' Processing helix chain 'h' and resid 221 through 228 Processing helix chain 'h' and resid 232 through 234 No H-bonds generated for 'chain 'h' and resid 232 through 234' Processing helix chain 'h' and resid 268 through 272 Processing helix chain 'h' and resid 277 through 293 Processing helix chain 'h' and resid 332 through 342 Processing helix chain 'h' and resid 373 through 388 Processing helix chain 'h' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE h 394 " --> pdb=" O PRO h 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU h 408 " --> pdb=" O VAL h 404 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLN h 409 " --> pdb=" O LEU h 405 " (cutoff:3.500A) Processing helix chain 'h' and resid 415 through 428 Processing helix chain 'h' and resid 429 through 431 No H-bonds generated for 'chain 'h' and resid 429 through 431' Processing helix chain 'h' and resid 438 through 445 Processing helix chain 'i' and resid 61 through 70 Processing helix chain 'i' and resid 97 through 101 Processing helix chain 'i' and resid 102 through 109 Processing helix chain 'i' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU i 116 " --> pdb=" O GLU i 112 " (cutoff:3.500A) Processing helix chain 'j' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU j 82 " --> pdb=" O ALA j 78 " (cutoff:3.500A) Processing helix chain 'j' and resid 86 through 104 Processing helix chain 'j' and resid 105 through 106 No H-bonds generated for 'chain 'j' and resid 105 through 106' Processing helix chain 'j' and resid 107 through 110 Processing helix chain 'j' and resid 120 through 131 Processing helix chain 'j' and resid 133 through 136 Processing helix chain 'j' and resid 137 through 144 Processing helix chain 'j' and resid 168 through 186 Processing helix chain 'j' and resid 195 through 199 Processing helix chain 'j' and resid 202 through 209 Proline residue: j 207 - end of helix Processing helix chain 'j' and resid 211 through 216 Processing helix chain 'j' and resid 217 through 220 removed outlier: 5.910A pdb=" N LYS j 220 " --> pdb=" O GLU j 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 217 through 220' Processing helix chain 'j' and resid 221 through 228 Processing helix chain 'j' and resid 232 through 234 No H-bonds generated for 'chain 'j' and resid 232 through 234' Processing helix chain 'j' and resid 268 through 272 Processing helix chain 'j' and resid 277 through 293 Processing helix chain 'j' and resid 332 through 342 Processing helix chain 'j' and resid 373 through 388 Processing helix chain 'j' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE j 394 " --> pdb=" O PRO j 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU j 408 " --> pdb=" O VAL j 404 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLN j 409 " --> pdb=" O LEU j 405 " (cutoff:3.500A) Processing helix chain 'j' and resid 415 through 428 Processing helix chain 'j' and resid 429 through 431 No H-bonds generated for 'chain 'j' and resid 429 through 431' Processing helix chain 'j' and resid 438 through 445 Processing helix chain 'k' and resid 61 through 70 Processing helix chain 'k' and resid 97 through 101 Processing helix chain 'k' and resid 102 through 109 Processing helix chain 'k' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU k 116 " --> pdb=" O GLU k 112 " (cutoff:3.500A) Processing helix chain 'l' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU l 82 " --> pdb=" O ALA l 78 " (cutoff:3.500A) Processing helix chain 'l' and resid 86 through 104 Processing helix chain 'l' and resid 105 through 106 No H-bonds generated for 'chain 'l' and resid 105 through 106' Processing helix chain 'l' and resid 107 through 110 Processing helix chain 'l' and resid 120 through 131 Processing helix chain 'l' and resid 133 through 136 Processing helix chain 'l' and resid 137 through 144 Processing helix chain 'l' and resid 168 through 186 Processing helix chain 'l' and resid 195 through 199 Processing helix chain 'l' and resid 202 through 209 Proline residue: l 207 - end of helix Processing helix chain 'l' and resid 211 through 216 Processing helix chain 'l' and resid 217 through 220 removed outlier: 5.910A pdb=" N LYS l 220 " --> pdb=" O GLU l 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 217 through 220' Processing helix chain 'l' and resid 221 through 228 Processing helix chain 'l' and resid 232 through 234 No H-bonds generated for 'chain 'l' and resid 232 through 234' Processing helix chain 'l' and resid 268 through 272 Processing helix chain 'l' and resid 277 through 293 Processing helix chain 'l' and resid 332 through 342 Processing helix chain 'l' and resid 373 through 388 Processing helix chain 'l' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE l 394 " --> pdb=" O PRO l 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU l 408 " --> pdb=" O VAL l 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN l 409 " --> pdb=" O LEU l 405 " (cutoff:3.500A) Processing helix chain 'l' and resid 415 through 428 Processing helix chain 'l' and resid 429 through 431 No H-bonds generated for 'chain 'l' and resid 429 through 431' Processing helix chain 'l' and resid 438 through 445 Processing helix chain 'm' and resid 61 through 70 Processing helix chain 'm' and resid 97 through 101 Processing helix chain 'm' and resid 102 through 109 Processing helix chain 'm' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU m 116 " --> pdb=" O GLU m 112 " (cutoff:3.500A) Processing helix chain 'n' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU n 82 " --> pdb=" O ALA n 78 " (cutoff:3.500A) Processing helix chain 'n' and resid 86 through 104 Processing helix chain 'n' and resid 105 through 106 No H-bonds generated for 'chain 'n' and resid 105 through 106' Processing helix chain 'n' and resid 107 through 110 Processing helix chain 'n' and resid 120 through 131 Processing helix chain 'n' and resid 133 through 136 Processing helix chain 'n' and resid 137 through 144 Processing helix chain 'n' and resid 168 through 186 Processing helix chain 'n' and resid 195 through 199 Processing helix chain 'n' and resid 202 through 209 Proline residue: n 207 - end of helix Processing helix chain 'n' and resid 211 through 216 Processing helix chain 'n' and resid 217 through 220 removed outlier: 5.910A pdb=" N LYS n 220 " --> pdb=" O GLU n 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 217 through 220' Processing helix chain 'n' and resid 221 through 228 Processing helix chain 'n' and resid 232 through 234 No H-bonds generated for 'chain 'n' and resid 232 through 234' Processing helix chain 'n' and resid 268 through 272 Processing helix chain 'n' and resid 277 through 293 Processing helix chain 'n' and resid 332 through 342 Processing helix chain 'n' and resid 373 through 388 Processing helix chain 'n' and resid 388 through 410 removed outlier: 4.377A pdb=" N ILE n 394 " --> pdb=" O PRO n 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU n 408 " --> pdb=" O VAL n 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN n 409 " --> pdb=" O LEU n 405 " (cutoff:3.500A) Processing helix chain 'n' and resid 415 through 428 Processing helix chain 'n' and resid 429 through 431 No H-bonds generated for 'chain 'n' and resid 429 through 431' Processing helix chain 'n' and resid 438 through 445 Processing helix chain 'o' and resid 61 through 70 Processing helix chain 'o' and resid 97 through 101 Processing helix chain 'o' and resid 102 through 109 Processing helix chain 'o' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU o 116 " --> pdb=" O GLU o 112 " (cutoff:3.500A) Processing helix chain 'p' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU p 82 " --> pdb=" O ALA p 78 " (cutoff:3.500A) Processing helix chain 'p' and resid 86 through 104 Processing helix chain 'p' and resid 105 through 106 No H-bonds generated for 'chain 'p' and resid 105 through 106' Processing helix chain 'p' and resid 107 through 110 Processing helix chain 'p' and resid 120 through 131 Processing helix chain 'p' and resid 133 through 136 Processing helix chain 'p' and resid 137 through 144 Processing helix chain 'p' and resid 168 through 186 Processing helix chain 'p' and resid 195 through 199 Processing helix chain 'p' and resid 202 through 209 Proline residue: p 207 - end of helix Processing helix chain 'p' and resid 211 through 216 Processing helix chain 'p' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS p 220 " --> pdb=" O GLU p 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 217 through 220' Processing helix chain 'p' and resid 221 through 228 Processing helix chain 'p' and resid 232 through 234 No H-bonds generated for 'chain 'p' and resid 232 through 234' Processing helix chain 'p' and resid 268 through 272 Processing helix chain 'p' and resid 277 through 293 Processing helix chain 'p' and resid 332 through 342 Processing helix chain 'p' and resid 373 through 388 Processing helix chain 'p' and resid 388 through 410 removed outlier: 4.377A pdb=" N ILE p 394 " --> pdb=" O PRO p 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU p 408 " --> pdb=" O VAL p 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN p 409 " --> pdb=" O LEU p 405 " (cutoff:3.500A) Processing helix chain 'p' and resid 415 through 428 Processing helix chain 'p' and resid 429 through 431 No H-bonds generated for 'chain 'p' and resid 429 through 431' Processing helix chain 'p' and resid 438 through 445 Processing helix chain 'q' and resid 61 through 70 Processing helix chain 'q' and resid 97 through 101 Processing helix chain 'q' and resid 102 through 109 Processing helix chain 'q' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU q 116 " --> pdb=" O GLU q 112 " (cutoff:3.500A) Processing helix chain 'r' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU r 82 " --> pdb=" O ALA r 78 " (cutoff:3.500A) Processing helix chain 'r' and resid 86 through 104 Processing helix chain 'r' and resid 105 through 106 No H-bonds generated for 'chain 'r' and resid 105 through 106' Processing helix chain 'r' and resid 107 through 110 Processing helix chain 'r' and resid 120 through 131 Processing helix chain 'r' and resid 133 through 136 Processing helix chain 'r' and resid 137 through 144 Processing helix chain 'r' and resid 168 through 186 Processing helix chain 'r' and resid 195 through 199 Processing helix chain 'r' and resid 202 through 209 Proline residue: r 207 - end of helix Processing helix chain 'r' and resid 211 through 216 Processing helix chain 'r' and resid 217 through 220 removed outlier: 5.910A pdb=" N LYS r 220 " --> pdb=" O GLU r 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 217 through 220' Processing helix chain 'r' and resid 221 through 228 Processing helix chain 'r' and resid 232 through 234 No H-bonds generated for 'chain 'r' and resid 232 through 234' Processing helix chain 'r' and resid 268 through 272 Processing helix chain 'r' and resid 277 through 293 Processing helix chain 'r' and resid 332 through 342 Processing helix chain 'r' and resid 373 through 388 Processing helix chain 'r' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE r 394 " --> pdb=" O PRO r 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU r 408 " --> pdb=" O VAL r 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN r 409 " --> pdb=" O LEU r 405 " (cutoff:3.500A) Processing helix chain 'r' and resid 415 through 428 Processing helix chain 'r' and resid 429 through 431 No H-bonds generated for 'chain 'r' and resid 429 through 431' Processing helix chain 'r' and resid 438 through 445 Processing helix chain 's' and resid 61 through 70 Processing helix chain 's' and resid 97 through 101 Processing helix chain 's' and resid 102 through 109 Processing helix chain 's' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU s 116 " --> pdb=" O GLU s 112 " (cutoff:3.500A) Processing helix chain 't' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU t 82 " --> pdb=" O ALA t 78 " (cutoff:3.500A) Processing helix chain 't' and resid 86 through 104 Processing helix chain 't' and resid 105 through 106 No H-bonds generated for 'chain 't' and resid 105 through 106' Processing helix chain 't' and resid 107 through 110 Processing helix chain 't' and resid 120 through 131 Processing helix chain 't' and resid 133 through 136 Processing helix chain 't' and resid 137 through 144 Processing helix chain 't' and resid 168 through 186 Processing helix chain 't' and resid 195 through 199 Processing helix chain 't' and resid 202 through 209 Proline residue: t 207 - end of helix Processing helix chain 't' and resid 211 through 216 Processing helix chain 't' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS t 220 " --> pdb=" O GLU t 217 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 217 through 220' Processing helix chain 't' and resid 221 through 228 Processing helix chain 't' and resid 232 through 234 No H-bonds generated for 'chain 't' and resid 232 through 234' Processing helix chain 't' and resid 268 through 272 Processing helix chain 't' and resid 277 through 293 Processing helix chain 't' and resid 332 through 342 Processing helix chain 't' and resid 373 through 388 Processing helix chain 't' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE t 394 " --> pdb=" O PRO t 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU t 408 " --> pdb=" O VAL t 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN t 409 " --> pdb=" O LEU t 405 " (cutoff:3.500A) Processing helix chain 't' and resid 415 through 428 Processing helix chain 't' and resid 429 through 431 No H-bonds generated for 'chain 't' and resid 429 through 431' Processing helix chain 't' and resid 438 through 445 Processing helix chain 'u' and resid 61 through 70 Processing helix chain 'u' and resid 97 through 101 Processing helix chain 'u' and resid 102 through 109 Processing helix chain 'u' and resid 110 through 125 removed outlier: 4.541A pdb=" N LEU u 116 " --> pdb=" O GLU u 112 " (cutoff:3.500A) Processing helix chain 'v' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU v 82 " --> pdb=" O ALA v 78 " (cutoff:3.500A) Processing helix chain 'v' and resid 86 through 104 Processing helix chain 'v' and resid 105 through 106 No H-bonds generated for 'chain 'v' and resid 105 through 106' Processing helix chain 'v' and resid 107 through 110 Processing helix chain 'v' and resid 120 through 131 Processing helix chain 'v' and resid 133 through 136 Processing helix chain 'v' and resid 137 through 144 Processing helix chain 'v' and resid 168 through 186 Processing helix chain 'v' and resid 195 through 199 Processing helix chain 'v' and resid 202 through 209 Proline residue: v 207 - end of helix Processing helix chain 'v' and resid 211 through 216 Processing helix chain 'v' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS v 220 " --> pdb=" O GLU v 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 217 through 220' Processing helix chain 'v' and resid 221 through 228 Processing helix chain 'v' and resid 232 through 234 No H-bonds generated for 'chain 'v' and resid 232 through 234' Processing helix chain 'v' and resid 268 through 272 Processing helix chain 'v' and resid 277 through 293 Processing helix chain 'v' and resid 332 through 342 Processing helix chain 'v' and resid 373 through 388 Processing helix chain 'v' and resid 388 through 410 removed outlier: 4.377A pdb=" N ILE v 394 " --> pdb=" O PRO v 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU v 408 " --> pdb=" O VAL v 404 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLN v 409 " --> pdb=" O LEU v 405 " (cutoff:3.500A) Processing helix chain 'v' and resid 415 through 428 Processing helix chain 'v' and resid 429 through 431 No H-bonds generated for 'chain 'v' and resid 429 through 431' Processing helix chain 'v' and resid 438 through 445 Processing helix chain 'w' and resid 61 through 70 Processing helix chain 'w' and resid 97 through 101 Processing helix chain 'w' and resid 102 through 109 Processing helix chain 'w' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU w 116 " --> pdb=" O GLU w 112 " (cutoff:3.500A) Processing helix chain 'x' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU x 82 " --> pdb=" O ALA x 78 " (cutoff:3.500A) Processing helix chain 'x' and resid 86 through 104 Processing helix chain 'x' and resid 105 through 106 No H-bonds generated for 'chain 'x' and resid 105 through 106' Processing helix chain 'x' and resid 107 through 110 Processing helix chain 'x' and resid 120 through 131 Processing helix chain 'x' and resid 133 through 136 Processing helix chain 'x' and resid 137 through 144 Processing helix chain 'x' and resid 168 through 186 Processing helix chain 'x' and resid 195 through 199 Processing helix chain 'x' and resid 202 through 209 Proline residue: x 207 - end of helix Processing helix chain 'x' and resid 211 through 216 Processing helix chain 'x' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS x 220 " --> pdb=" O GLU x 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 217 through 220' Processing helix chain 'x' and resid 221 through 228 Processing helix chain 'x' and resid 232 through 234 No H-bonds generated for 'chain 'x' and resid 232 through 234' Processing helix chain 'x' and resid 268 through 272 Processing helix chain 'x' and resid 277 through 293 Processing helix chain 'x' and resid 332 through 342 Processing helix chain 'x' and resid 373 through 388 Processing helix chain 'x' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE x 394 " --> pdb=" O PRO x 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU x 408 " --> pdb=" O VAL x 404 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLN x 409 " --> pdb=" O LEU x 405 " (cutoff:3.500A) Processing helix chain 'x' and resid 415 through 428 Processing helix chain 'x' and resid 429 through 431 No H-bonds generated for 'chain 'x' and resid 429 through 431' Processing helix chain 'x' and resid 438 through 445 Processing helix chain 'y' and resid 61 through 70 Processing helix chain 'y' and resid 97 through 101 Processing helix chain 'y' and resid 102 through 109 Processing helix chain 'y' and resid 110 through 125 removed outlier: 4.543A pdb=" N LEU y 116 " --> pdb=" O GLU y 112 " (cutoff:3.500A) Processing helix chain 'z' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU z 82 " --> pdb=" O ALA z 78 " (cutoff:3.500A) Processing helix chain 'z' and resid 86 through 104 Processing helix chain 'z' and resid 105 through 106 No H-bonds generated for 'chain 'z' and resid 105 through 106' Processing helix chain 'z' and resid 107 through 110 Processing helix chain 'z' and resid 120 through 131 Processing helix chain 'z' and resid 133 through 136 Processing helix chain 'z' and resid 137 through 144 Processing helix chain 'z' and resid 168 through 186 Processing helix chain 'z' and resid 195 through 199 Processing helix chain 'z' and resid 202 through 209 Proline residue: z 207 - end of helix Processing helix chain 'z' and resid 211 through 216 Processing helix chain 'z' and resid 217 through 220 removed outlier: 5.910A pdb=" N LYS z 220 " --> pdb=" O GLU z 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'z' and resid 217 through 220' Processing helix chain 'z' and resid 221 through 228 Processing helix chain 'z' and resid 232 through 234 No H-bonds generated for 'chain 'z' and resid 232 through 234' Processing helix chain 'z' and resid 268 through 272 Processing helix chain 'z' and resid 277 through 293 Processing helix chain 'z' and resid 332 through 342 Processing helix chain 'z' and resid 373 through 388 Processing helix chain 'z' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE z 394 " --> pdb=" O PRO z 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU z 408 " --> pdb=" O VAL z 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN z 409 " --> pdb=" O LEU z 405 " (cutoff:3.500A) Processing helix chain 'z' and resid 415 through 428 Processing helix chain 'z' and resid 429 through 431 No H-bonds generated for 'chain 'z' and resid 429 through 431' Processing helix chain 'z' and resid 438 through 445 Processing helix chain '1' and resid 61 through 70 Processing helix chain '1' and resid 97 through 101 Processing helix chain '1' and resid 102 through 109 Processing helix chain '1' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU 1 116 " --> pdb=" O GLU 1 112 " (cutoff:3.500A) Processing helix chain '2' and resid 62 through 85 removed outlier: 3.766A pdb=" N GLU 2 82 " --> pdb=" O ALA 2 78 " (cutoff:3.500A) Processing helix chain '2' and resid 86 through 104 Processing helix chain '2' and resid 105 through 106 No H-bonds generated for 'chain '2' and resid 105 through 106' Processing helix chain '2' and resid 107 through 110 Processing helix chain '2' and resid 120 through 131 Processing helix chain '2' and resid 133 through 136 Processing helix chain '2' and resid 137 through 144 Processing helix chain '2' and resid 168 through 186 Processing helix chain '2' and resid 195 through 199 Processing helix chain '2' and resid 202 through 209 Proline residue: 2 207 - end of helix Processing helix chain '2' and resid 211 through 216 Processing helix chain '2' and resid 217 through 220 removed outlier: 5.910A pdb=" N LYS 2 220 " --> pdb=" O GLU 2 217 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 217 through 220' Processing helix chain '2' and resid 221 through 228 Processing helix chain '2' and resid 232 through 234 No H-bonds generated for 'chain '2' and resid 232 through 234' Processing helix chain '2' and resid 268 through 272 Processing helix chain '2' and resid 277 through 293 Processing helix chain '2' and resid 332 through 342 Processing helix chain '2' and resid 373 through 388 Processing helix chain '2' and resid 388 through 410 removed outlier: 4.379A pdb=" N ILE 2 394 " --> pdb=" O PRO 2 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU 2 408 " --> pdb=" O VAL 2 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN 2 409 " --> pdb=" O LEU 2 405 " (cutoff:3.500A) Processing helix chain '2' and resid 415 through 428 Processing helix chain '2' and resid 429 through 431 No H-bonds generated for 'chain '2' and resid 429 through 431' Processing helix chain '2' and resid 438 through 445 Processing helix chain '3' and resid 61 through 70 Processing helix chain '3' and resid 97 through 101 Processing helix chain '3' and resid 102 through 109 Processing helix chain '3' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU 3 116 " --> pdb=" O GLU 3 112 " (cutoff:3.500A) Processing helix chain '4' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU 4 82 " --> pdb=" O ALA 4 78 " (cutoff:3.500A) Processing helix chain '4' and resid 86 through 104 Processing helix chain '4' and resid 105 through 106 No H-bonds generated for 'chain '4' and resid 105 through 106' Processing helix chain '4' and resid 107 through 110 Processing helix chain '4' and resid 120 through 131 Processing helix chain '4' and resid 133 through 136 Processing helix chain '4' and resid 137 through 144 Processing helix chain '4' and resid 168 through 186 Processing helix chain '4' and resid 195 through 199 Processing helix chain '4' and resid 202 through 209 Proline residue: 4 207 - end of helix Processing helix chain '4' and resid 211 through 216 Processing helix chain '4' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS 4 220 " --> pdb=" O GLU 4 217 " (cutoff:3.500A) No H-bonds generated for 'chain '4' and resid 217 through 220' Processing helix chain '4' and resid 221 through 228 Processing helix chain '4' and resid 232 through 234 No H-bonds generated for 'chain '4' and resid 232 through 234' Processing helix chain '4' and resid 268 through 272 Processing helix chain '4' and resid 277 through 293 Processing helix chain '4' and resid 332 through 342 Processing helix chain '4' and resid 373 through 388 Processing helix chain '4' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE 4 394 " --> pdb=" O PRO 4 390 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU 4 408 " --> pdb=" O VAL 4 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN 4 409 " --> pdb=" O LEU 4 405 " (cutoff:3.500A) Processing helix chain '4' and resid 415 through 428 Processing helix chain '4' and resid 429 through 431 No H-bonds generated for 'chain '4' and resid 429 through 431' Processing helix chain '4' and resid 438 through 445 Processing helix chain '5' and resid 61 through 70 Processing helix chain '5' and resid 97 through 101 Processing helix chain '5' and resid 102 through 109 Processing helix chain '5' and resid 110 through 125 removed outlier: 4.543A pdb=" N LEU 5 116 " --> pdb=" O GLU 5 112 " (cutoff:3.500A) Processing helix chain '6' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU 6 82 " --> pdb=" O ALA 6 78 " (cutoff:3.500A) Processing helix chain '6' and resid 86 through 104 Processing helix chain '6' and resid 105 through 106 No H-bonds generated for 'chain '6' and resid 105 through 106' Processing helix chain '6' and resid 107 through 110 Processing helix chain '6' and resid 120 through 131 Processing helix chain '6' and resid 133 through 136 Processing helix chain '6' and resid 137 through 144 Processing helix chain '6' and resid 168 through 186 Processing helix chain '6' and resid 195 through 199 Processing helix chain '6' and resid 202 through 209 Proline residue: 6 207 - end of helix Processing helix chain '6' and resid 211 through 216 Processing helix chain '6' and resid 217 through 220 removed outlier: 5.910A pdb=" N LYS 6 220 " --> pdb=" O GLU 6 217 " (cutoff:3.500A) No H-bonds generated for 'chain '6' and resid 217 through 220' Processing helix chain '6' and resid 221 through 228 Processing helix chain '6' and resid 232 through 234 No H-bonds generated for 'chain '6' and resid 232 through 234' Processing helix chain '6' and resid 268 through 272 Processing helix chain '6' and resid 277 through 293 Processing helix chain '6' and resid 332 through 342 Processing helix chain '6' and resid 373 through 388 Processing helix chain '6' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE 6 394 " --> pdb=" O PRO 6 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU 6 408 " --> pdb=" O VAL 6 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN 6 409 " --> pdb=" O LEU 6 405 " (cutoff:3.500A) Processing helix chain '6' and resid 415 through 428 Processing helix chain '6' and resid 429 through 431 No H-bonds generated for 'chain '6' and resid 429 through 431' Processing helix chain '6' and resid 438 through 445 Processing helix chain '7' and resid 61 through 70 Processing helix chain '7' and resid 97 through 101 Processing helix chain '7' and resid 102 through 109 Processing helix chain '7' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU 7 116 " --> pdb=" O GLU 7 112 " (cutoff:3.500A) Processing helix chain '8' and resid 62 through 85 removed outlier: 3.766A pdb=" N GLU 8 82 " --> pdb=" O ALA 8 78 " (cutoff:3.500A) Processing helix chain '8' and resid 86 through 104 Processing helix chain '8' and resid 105 through 106 No H-bonds generated for 'chain '8' and resid 105 through 106' Processing helix chain '8' and resid 107 through 110 Processing helix chain '8' and resid 120 through 131 Processing helix chain '8' and resid 133 through 136 Processing helix chain '8' and resid 137 through 144 Processing helix chain '8' and resid 168 through 186 Processing helix chain '8' and resid 195 through 199 Processing helix chain '8' and resid 202 through 209 Proline residue: 8 207 - end of helix Processing helix chain '8' and resid 211 through 216 Processing helix chain '8' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS 8 220 " --> pdb=" O GLU 8 217 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 217 through 220' Processing helix chain '8' and resid 221 through 228 Processing helix chain '8' and resid 232 through 234 No H-bonds generated for 'chain '8' and resid 232 through 234' Processing helix chain '8' and resid 268 through 272 Processing helix chain '8' and resid 277 through 293 Processing helix chain '8' and resid 332 through 342 Processing helix chain '8' and resid 373 through 388 Processing helix chain '8' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE 8 394 " --> pdb=" O PRO 8 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU 8 408 " --> pdb=" O VAL 8 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN 8 409 " --> pdb=" O LEU 8 405 " (cutoff:3.500A) Processing helix chain '8' and resid 415 through 428 Processing helix chain '8' and resid 429 through 431 No H-bonds generated for 'chain '8' and resid 429 through 431' Processing helix chain '8' and resid 438 through 445 Processing sheet with id= A, first strand: chain 'A' and resid 13 through 17 removed outlier: 6.544A pdb=" N ASN A 14 " --> pdb=" O PHE L 481 " (cutoff:3.500A) removed outlier: 7.622A pdb=" N LEU L 483 " --> pdb=" O ASN A 14 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N LYS A 16 " --> pdb=" O LEU L 483 " (cutoff:3.500A) No H-bonds generated for sheet with id= A Processing sheet with id= B, first strand: chain 'A' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS A 33 " --> pdb=" O GLY B 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE B 159 " --> pdb=" O LYS A 33 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N LEU A 35 " --> pdb=" O ILE B 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY B 161 " --> pdb=" O LEU A 35 " (cutoff:3.500A) removed outlier: 6.586A pdb=" N VAL A 37 " --> pdb=" O GLY B 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR B 163 " --> pdb=" O VAL A 37 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N SER B 192 " --> pdb=" O GLY B 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR B 163 " --> pdb=" O SER B 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE B 345 " --> pdb=" O LEU B 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU B 238 " --> pdb=" O ILE B 345 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'A' and resid 71 through 78 Processing sheet with id= D, first strand: chain 'B' and resid 243 through 244 Processing sheet with id= E, first strand: chain 'B' and resid 306 through 307 Processing sheet with id= F, first strand: chain 'B' and resid 314 through 316 Processing sheet with id= G, first strand: chain 'B' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG B 471 " --> pdb=" O ARG B 448 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N ALA B 450 " --> pdb=" O SER B 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER B 469 " --> pdb=" O ALA B 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE B 452 " --> pdb=" O SER B 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER B 467 " --> pdb=" O ILE B 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL B 454 " --> pdb=" O GLN B 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN B 465 " --> pdb=" O VAL B 454 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'B' and resid 479 through 483 Processing sheet with id= I, first strand: chain 'C' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS C 33 " --> pdb=" O GLY D 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE D 159 " --> pdb=" O LYS C 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU C 35 " --> pdb=" O ILE D 159 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N GLY D 161 " --> pdb=" O LEU C 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL C 37 " --> pdb=" O GLY D 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR D 163 " --> pdb=" O VAL C 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER D 192 " --> pdb=" O GLY D 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR D 163 " --> pdb=" O SER D 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE D 345 " --> pdb=" O LEU D 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU D 238 " --> pdb=" O ILE D 345 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'C' and resid 71 through 78 Processing sheet with id= K, first strand: chain 'D' and resid 243 through 244 Processing sheet with id= L, first strand: chain 'D' and resid 306 through 307 Processing sheet with id= M, first strand: chain 'D' and resid 314 through 316 Processing sheet with id= N, first strand: chain 'D' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG D 471 " --> pdb=" O ARG D 448 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N ALA D 450 " --> pdb=" O SER D 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER D 469 " --> pdb=" O ALA D 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE D 452 " --> pdb=" O SER D 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER D 467 " --> pdb=" O ILE D 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL D 454 " --> pdb=" O GLN D 465 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN D 465 " --> pdb=" O VAL D 454 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'D' and resid 479 through 483 Processing sheet with id= P, first strand: chain 'E' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS E 33 " --> pdb=" O GLY F 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE F 159 " --> pdb=" O LYS E 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU E 35 " --> pdb=" O ILE F 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY F 161 " --> pdb=" O LEU E 35 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N VAL E 37 " --> pdb=" O GLY F 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR F 163 " --> pdb=" O VAL E 37 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N SER F 192 " --> pdb=" O GLY F 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR F 163 " --> pdb=" O SER F 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE F 345 " --> pdb=" O LEU F 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU F 238 " --> pdb=" O ILE F 345 " (cutoff:3.500A) Processing sheet with id= Q, first strand: chain 'E' and resid 71 through 78 Processing sheet with id= R, first strand: chain 'F' and resid 243 through 244 Processing sheet with id= S, first strand: chain 'F' and resid 306 through 307 Processing sheet with id= T, first strand: chain 'F' and resid 314 through 316 Processing sheet with id= U, first strand: chain 'F' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG F 471 " --> pdb=" O ARG F 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA F 450 " --> pdb=" O SER F 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER F 469 " --> pdb=" O ALA F 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE F 452 " --> pdb=" O SER F 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER F 467 " --> pdb=" O ILE F 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL F 454 " --> pdb=" O GLN F 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN F 465 " --> pdb=" O VAL F 454 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'F' and resid 479 through 483 Processing sheet with id= W, first strand: chain 'G' and resid 55 through 56 removed outlier: 6.692A pdb=" N LYS G 33 " --> pdb=" O GLY H 157 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N ILE H 159 " --> pdb=" O LYS G 33 " (cutoff:3.500A) removed outlier: 6.331A pdb=" N LEU G 35 " --> pdb=" O ILE H 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY H 161 " --> pdb=" O LEU G 35 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N VAL G 37 " --> pdb=" O GLY H 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR H 163 " --> pdb=" O VAL G 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER H 192 " --> pdb=" O GLY H 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR H 163 " --> pdb=" O SER H 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE H 345 " --> pdb=" O LEU H 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU H 238 " --> pdb=" O ILE H 345 " (cutoff:3.500A) Processing sheet with id= X, first strand: chain 'G' and resid 71 through 78 Processing sheet with id= Y, first strand: chain 'H' and resid 243 through 244 Processing sheet with id= Z, first strand: chain 'H' and resid 306 through 307 Processing sheet with id= AA, first strand: chain 'H' and resid 314 through 316 Processing sheet with id= AB, first strand: chain 'H' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG H 471 " --> pdb=" O ARG H 448 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N ALA H 450 " --> pdb=" O SER H 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER H 469 " --> pdb=" O ALA H 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE H 452 " --> pdb=" O SER H 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER H 467 " --> pdb=" O ILE H 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL H 454 " --> pdb=" O GLN H 465 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN H 465 " --> pdb=" O VAL H 454 " (cutoff:3.500A) Processing sheet with id= AC, first strand: chain 'H' and resid 479 through 483 Processing sheet with id= AD, first strand: chain 'I' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS I 33 " --> pdb=" O GLY J 157 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N ILE J 159 " --> pdb=" O LYS I 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU I 35 " --> pdb=" O ILE J 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY J 161 " --> pdb=" O LEU I 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL I 37 " --> pdb=" O GLY J 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR J 163 " --> pdb=" O VAL I 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER J 192 " --> pdb=" O GLY J 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR J 163 " --> pdb=" O SER J 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE J 345 " --> pdb=" O LEU J 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU J 238 " --> pdb=" O ILE J 345 " (cutoff:3.500A) Processing sheet with id= AE, first strand: chain 'I' and resid 71 through 78 Processing sheet with id= AF, first strand: chain 'J' and resid 243 through 244 Processing sheet with id= AG, first strand: chain 'J' and resid 306 through 307 Processing sheet with id= AH, first strand: chain 'J' and resid 314 through 316 Processing sheet with id= AI, first strand: chain 'J' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG J 471 " --> pdb=" O ARG J 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA J 450 " --> pdb=" O SER J 469 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N SER J 469 " --> pdb=" O ALA J 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE J 452 " --> pdb=" O SER J 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER J 467 " --> pdb=" O ILE J 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL J 454 " --> pdb=" O GLN J 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN J 465 " --> pdb=" O VAL J 454 " (cutoff:3.500A) Processing sheet with id= AJ, first strand: chain 'J' and resid 479 through 483 Processing sheet with id= AK, first strand: chain 'K' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS K 33 " --> pdb=" O GLY L 157 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N ILE L 159 " --> pdb=" O LYS K 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU K 35 " --> pdb=" O ILE L 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY L 161 " --> pdb=" O LEU K 35 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N VAL K 37 " --> pdb=" O GLY L 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR L 163 " --> pdb=" O VAL K 37 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N SER L 192 " --> pdb=" O GLY L 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR L 163 " --> pdb=" O SER L 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE L 345 " --> pdb=" O LEU L 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU L 238 " --> pdb=" O ILE L 345 " (cutoff:3.500A) Processing sheet with id= AL, first strand: chain 'K' and resid 71 through 78 Processing sheet with id= AM, first strand: chain 'L' and resid 243 through 244 Processing sheet with id= AN, first strand: chain 'L' and resid 306 through 307 Processing sheet with id= AO, first strand: chain 'L' and resid 314 through 316 Processing sheet with id= AP, first strand: chain 'L' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG L 471 " --> pdb=" O ARG L 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA L 450 " --> pdb=" O SER L 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER L 469 " --> pdb=" O ALA L 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE L 452 " --> pdb=" O SER L 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER L 467 " --> pdb=" O ILE L 452 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N VAL L 454 " --> pdb=" O GLN L 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN L 465 " --> pdb=" O VAL L 454 " (cutoff:3.500A) removed outlier: 6.545A pdb=" N ASN M 14 " --> pdb=" O PHE X 481 " (cutoff:3.500A) removed outlier: 7.620A pdb=" N LEU X 483 " --> pdb=" O ASN M 14 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N LYS M 16 " --> pdb=" O LEU X 483 " (cutoff:3.500A) removed outlier: 8.638A pdb=" N LEU X 485 " --> pdb=" O LYS M 16 " (cutoff:3.500A) Processing sheet with id= AQ, first strand: chain 'M' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS M 33 " --> pdb=" O GLY N 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE N 159 " --> pdb=" O LYS M 33 " (cutoff:3.500A) removed outlier: 6.331A pdb=" N LEU M 35 " --> pdb=" O ILE N 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY N 161 " --> pdb=" O LEU M 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL M 37 " --> pdb=" O GLY N 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR N 163 " --> pdb=" O VAL M 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER N 192 " --> pdb=" O GLY N 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR N 163 " --> pdb=" O SER N 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE N 345 " --> pdb=" O LEU N 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU N 238 " --> pdb=" O ILE N 345 " (cutoff:3.500A) Processing sheet with id= AR, first strand: chain 'M' and resid 71 through 78 Processing sheet with id= AS, first strand: chain 'N' and resid 243 through 244 Processing sheet with id= AT, first strand: chain 'N' and resid 306 through 307 Processing sheet with id= AU, first strand: chain 'N' and resid 314 through 316 Processing sheet with id= AV, first strand: chain 'N' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG N 471 " --> pdb=" O ARG N 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA N 450 " --> pdb=" O SER N 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER N 469 " --> pdb=" O ALA N 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE N 452 " --> pdb=" O SER N 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER N 467 " --> pdb=" O ILE N 452 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N VAL N 454 " --> pdb=" O GLN N 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN N 465 " --> pdb=" O VAL N 454 " (cutoff:3.500A) Processing sheet with id= AW, first strand: chain 'O' and resid 55 through 56 removed outlier: 6.692A pdb=" N LYS O 33 " --> pdb=" O GLY P 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE P 159 " --> pdb=" O LYS O 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU O 35 " --> pdb=" O ILE P 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY P 161 " --> pdb=" O LEU O 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL O 37 " --> pdb=" O GLY P 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR P 163 " --> pdb=" O VAL O 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER P 192 " --> pdb=" O GLY P 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR P 163 " --> pdb=" O SER P 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE P 345 " --> pdb=" O LEU P 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU P 238 " --> pdb=" O ILE P 345 " (cutoff:3.500A) Processing sheet with id= AX, first strand: chain 'O' and resid 71 through 78 Processing sheet with id= AY, first strand: chain 'P' and resid 243 through 244 Processing sheet with id= AZ, first strand: chain 'P' and resid 306 through 307 Processing sheet with id= BA, first strand: chain 'P' and resid 314 through 316 Processing sheet with id= BB, first strand: chain 'P' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG P 471 " --> pdb=" O ARG P 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA P 450 " --> pdb=" O SER P 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER P 469 " --> pdb=" O ALA P 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE P 452 " --> pdb=" O SER P 467 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N SER P 467 " --> pdb=" O ILE P 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL P 454 " --> pdb=" O GLN P 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN P 465 " --> pdb=" O VAL P 454 " (cutoff:3.500A) Processing sheet with id= BC, first strand: chain 'Q' and resid 55 through 56 removed outlier: 6.692A pdb=" N LYS Q 33 " --> pdb=" O GLY R 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE R 159 " --> pdb=" O LYS Q 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU Q 35 " --> pdb=" O ILE R 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY R 161 " --> pdb=" O LEU Q 35 " (cutoff:3.500A) removed outlier: 6.586A pdb=" N VAL Q 37 " --> pdb=" O GLY R 161 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N TYR R 163 " --> pdb=" O VAL Q 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER R 192 " --> pdb=" O GLY R 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR R 163 " --> pdb=" O SER R 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE R 345 " --> pdb=" O LEU R 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU R 238 " --> pdb=" O ILE R 345 " (cutoff:3.500A) Processing sheet with id= BD, first strand: chain 'Q' and resid 71 through 78 Processing sheet with id= BE, first strand: chain 'R' and resid 243 through 244 Processing sheet with id= BF, first strand: chain 'R' and resid 306 through 307 Processing sheet with id= BG, first strand: chain 'R' and resid 314 through 316 Processing sheet with id= BH, first strand: chain 'R' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG R 471 " --> pdb=" O ARG R 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA R 450 " --> pdb=" O SER R 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER R 469 " --> pdb=" O ALA R 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE R 452 " --> pdb=" O SER R 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER R 467 " --> pdb=" O ILE R 452 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N VAL R 454 " --> pdb=" O GLN R 465 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN R 465 " --> pdb=" O VAL R 454 " (cutoff:3.500A) Processing sheet with id= BI, first strand: chain 'S' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS S 33 " --> pdb=" O GLY T 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE T 159 " --> pdb=" O LYS S 33 " (cutoff:3.500A) removed outlier: 6.331A pdb=" N LEU S 35 " --> pdb=" O ILE T 159 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N GLY T 161 " --> pdb=" O LEU S 35 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N VAL S 37 " --> pdb=" O GLY T 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR T 163 " --> pdb=" O VAL S 37 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N SER T 192 " --> pdb=" O GLY T 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR T 163 " --> pdb=" O SER T 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE T 345 " --> pdb=" O LEU T 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU T 238 " --> pdb=" O ILE T 345 " (cutoff:3.500A) Processing sheet with id= BJ, first strand: chain 'S' and resid 71 through 78 Processing sheet with id= BK, first strand: chain 'T' and resid 243 through 244 Processing sheet with id= BL, first strand: chain 'T' and resid 306 through 307 Processing sheet with id= BM, first strand: chain 'T' and resid 314 through 316 Processing sheet with id= BN, first strand: chain 'T' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG T 471 " --> pdb=" O ARG T 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA T 450 " --> pdb=" O SER T 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER T 469 " --> pdb=" O ALA T 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE T 452 " --> pdb=" O SER T 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER T 467 " --> pdb=" O ILE T 452 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N VAL T 454 " --> pdb=" O GLN T 465 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N GLN T 465 " --> pdb=" O VAL T 454 " (cutoff:3.500A) Processing sheet with id= BO, first strand: chain 'U' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS U 33 " --> pdb=" O GLY V 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE V 159 " --> pdb=" O LYS U 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU U 35 " --> pdb=" O ILE V 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY V 161 " --> pdb=" O LEU U 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL U 37 " --> pdb=" O GLY V 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR V 163 " --> pdb=" O VAL U 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER V 192 " --> pdb=" O GLY V 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR V 163 " --> pdb=" O SER V 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE V 345 " --> pdb=" O LEU V 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU V 238 " --> pdb=" O ILE V 345 " (cutoff:3.500A) Processing sheet with id= BP, first strand: chain 'U' and resid 71 through 78 Processing sheet with id= BQ, first strand: chain 'V' and resid 243 through 244 Processing sheet with id= BR, first strand: chain 'V' and resid 306 through 307 Processing sheet with id= BS, first strand: chain 'V' and resid 314 through 316 Processing sheet with id= BT, first strand: chain 'V' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG V 471 " --> pdb=" O ARG V 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA V 450 " --> pdb=" O SER V 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER V 469 " --> pdb=" O ALA V 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE V 452 " --> pdb=" O SER V 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER V 467 " --> pdb=" O ILE V 452 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N VAL V 454 " --> pdb=" O GLN V 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN V 465 " --> pdb=" O VAL V 454 " (cutoff:3.500A) Processing sheet with id= BU, first strand: chain 'W' and resid 55 through 56 removed outlier: 6.692A pdb=" N LYS W 33 " --> pdb=" O GLY X 157 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N ILE X 159 " --> pdb=" O LYS W 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU W 35 " --> pdb=" O ILE X 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY X 161 " --> pdb=" O LEU W 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL W 37 " --> pdb=" O GLY X 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR X 163 " --> pdb=" O VAL W 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER X 192 " --> pdb=" O GLY X 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR X 163 " --> pdb=" O SER X 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE X 345 " --> pdb=" O LEU X 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU X 238 " --> pdb=" O ILE X 345 " (cutoff:3.500A) Processing sheet with id= BV, first strand: chain 'W' and resid 71 through 78 Processing sheet with id= BW, first strand: chain 'X' and resid 243 through 244 Processing sheet with id= BX, first strand: chain 'X' and resid 306 through 307 Processing sheet with id= BY, first strand: chain 'X' and resid 314 through 316 Processing sheet with id= BZ, first strand: chain 'X' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG X 471 " --> pdb=" O ARG X 448 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N ALA X 450 " --> pdb=" O SER X 469 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N SER X 469 " --> pdb=" O ALA X 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE X 452 " --> pdb=" O SER X 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER X 467 " --> pdb=" O ILE X 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL X 454 " --> pdb=" O GLN X 465 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN X 465 " --> pdb=" O VAL X 454 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N ASN Y 14 " --> pdb=" O PHE j 481 " (cutoff:3.500A) removed outlier: 7.621A pdb=" N LEU j 483 " --> pdb=" O ASN Y 14 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N LYS Y 16 " --> pdb=" O LEU j 483 " (cutoff:3.500A) removed outlier: 8.638A pdb=" N LEU j 485 " --> pdb=" O LYS Y 16 " (cutoff:3.500A) Processing sheet with id= CA, first strand: chain 'Y' and resid 55 through 56 removed outlier: 6.692A pdb=" N LYS Y 33 " --> pdb=" O GLY Z 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE Z 159 " --> pdb=" O LYS Y 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU Y 35 " --> pdb=" O ILE Z 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY Z 161 " --> pdb=" O LEU Y 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL Y 37 " --> pdb=" O GLY Z 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR Z 163 " --> pdb=" O VAL Y 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER Z 192 " --> pdb=" O GLY Z 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR Z 163 " --> pdb=" O SER Z 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE Z 345 " --> pdb=" O LEU Z 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU Z 238 " --> pdb=" O ILE Z 345 " (cutoff:3.500A) Processing sheet with id= CB, first strand: chain 'Y' and resid 71 through 78 Processing sheet with id= CC, first strand: chain 'Z' and resid 243 through 244 Processing sheet with id= CD, first strand: chain 'Z' and resid 306 through 307 Processing sheet with id= CE, first strand: chain 'Z' and resid 314 through 316 Processing sheet with id= CF, first strand: chain 'Z' and resid 447 through 456 removed outlier: 6.743A pdb=" N ARG Z 471 " --> pdb=" O ARG Z 448 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N ALA Z 450 " --> pdb=" O SER Z 469 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N SER Z 469 " --> pdb=" O ALA Z 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE Z 452 " --> pdb=" O SER Z 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER Z 467 " --> pdb=" O ILE Z 452 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N VAL Z 454 " --> pdb=" O GLN Z 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN Z 465 " --> pdb=" O VAL Z 454 " (cutoff:3.500A) Processing sheet with id= CG, first strand: chain 'a' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS a 33 " --> pdb=" O GLY b 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE b 159 " --> pdb=" O LYS a 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU a 35 " --> pdb=" O ILE b 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY b 161 " --> pdb=" O LEU a 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL a 37 " --> pdb=" O GLY b 161 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N TYR b 163 " --> pdb=" O VAL a 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER b 192 " --> pdb=" O GLY b 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR b 163 " --> pdb=" O SER b 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE b 345 " --> pdb=" O LEU b 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU b 238 " --> pdb=" O ILE b 345 " (cutoff:3.500A) Processing sheet with id= CH, first strand: chain 'a' and resid 71 through 78 Processing sheet with id= CI, first strand: chain 'b' and resid 243 through 244 Processing sheet with id= CJ, first strand: chain 'b' and resid 306 through 307 Processing sheet with id= CK, first strand: chain 'b' and resid 314 through 316 Processing sheet with id= CL, first strand: chain 'b' and resid 447 through 456 removed outlier: 6.745A pdb=" N ARG b 471 " --> pdb=" O ARG b 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA b 450 " --> pdb=" O SER b 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER b 469 " --> pdb=" O ALA b 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE b 452 " --> pdb=" O SER b 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER b 467 " --> pdb=" O ILE b 452 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N VAL b 454 " --> pdb=" O GLN b 465 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN b 465 " --> pdb=" O VAL b 454 " (cutoff:3.500A) Processing sheet with id= CM, first strand: chain 'c' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS c 33 " --> pdb=" O GLY d 157 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N ILE d 159 " --> pdb=" O LYS c 33 " (cutoff:3.500A) removed outlier: 6.331A pdb=" N LEU c 35 " --> pdb=" O ILE d 159 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N GLY d 161 " --> pdb=" O LEU c 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL c 37 " --> pdb=" O GLY d 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR d 163 " --> pdb=" O VAL c 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER d 192 " --> pdb=" O GLY d 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR d 163 " --> pdb=" O SER d 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE d 345 " --> pdb=" O LEU d 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU d 238 " --> pdb=" O ILE d 345 " (cutoff:3.500A) Processing sheet with id= CN, first strand: chain 'c' and resid 71 through 78 Processing sheet with id= CO, first strand: chain 'd' and resid 243 through 244 Processing sheet with id= CP, first strand: chain 'd' and resid 306 through 307 Processing sheet with id= CQ, first strand: chain 'd' and resid 314 through 316 Processing sheet with id= CR, first strand: chain 'd' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG d 471 " --> pdb=" O ARG d 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA d 450 " --> pdb=" O SER d 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER d 469 " --> pdb=" O ALA d 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE d 452 " --> pdb=" O SER d 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER d 467 " --> pdb=" O ILE d 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL d 454 " --> pdb=" O GLN d 465 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN d 465 " --> pdb=" O VAL d 454 " (cutoff:3.500A) Processing sheet with id= CS, first strand: chain 'e' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS e 33 " --> pdb=" O GLY f 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE f 159 " --> pdb=" O LYS e 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU e 35 " --> pdb=" O ILE f 159 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N GLY f 161 " --> pdb=" O LEU e 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL e 37 " --> pdb=" O GLY f 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR f 163 " --> pdb=" O VAL e 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER f 192 " --> pdb=" O GLY f 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR f 163 " --> pdb=" O SER f 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE f 345 " --> pdb=" O LEU f 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU f 238 " --> pdb=" O ILE f 345 " (cutoff:3.500A) Processing sheet with id= CT, first strand: chain 'e' and resid 71 through 78 Processing sheet with id= CU, first strand: chain 'f' and resid 243 through 244 Processing sheet with id= CV, first strand: chain 'f' and resid 306 through 307 Processing sheet with id= CW, first strand: chain 'f' and resid 314 through 316 Processing sheet with id= CX, first strand: chain 'f' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG f 471 " --> pdb=" O ARG f 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA f 450 " --> pdb=" O SER f 469 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N SER f 469 " --> pdb=" O ALA f 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE f 452 " --> pdb=" O SER f 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER f 467 " --> pdb=" O ILE f 452 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N VAL f 454 " --> pdb=" O GLN f 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN f 465 " --> pdb=" O VAL f 454 " (cutoff:3.500A) Processing sheet with id= CY, first strand: chain 'g' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS g 33 " --> pdb=" O GLY h 157 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N ILE h 159 " --> pdb=" O LYS g 33 " (cutoff:3.500A) removed outlier: 6.331A pdb=" N LEU g 35 " --> pdb=" O ILE h 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY h 161 " --> pdb=" O LEU g 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL g 37 " --> pdb=" O GLY h 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR h 163 " --> pdb=" O VAL g 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER h 192 " --> pdb=" O GLY h 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR h 163 " --> pdb=" O SER h 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE h 345 " --> pdb=" O LEU h 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU h 238 " --> pdb=" O ILE h 345 " (cutoff:3.500A) Processing sheet with id= CZ, first strand: chain 'g' and resid 71 through 78 Processing sheet with id= DA, first strand: chain 'h' and resid 243 through 244 Processing sheet with id= DB, first strand: chain 'h' and resid 306 through 307 Processing sheet with id= DC, first strand: chain 'h' and resid 314 through 316 Processing sheet with id= DD, first strand: chain 'h' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG h 471 " --> pdb=" O ARG h 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA h 450 " --> pdb=" O SER h 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER h 469 " --> pdb=" O ALA h 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE h 452 " --> pdb=" O SER h 467 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N SER h 467 " --> pdb=" O ILE h 452 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N VAL h 454 " --> pdb=" O GLN h 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN h 465 " --> pdb=" O VAL h 454 " (cutoff:3.500A) Processing sheet with id= DE, first strand: chain 'i' and resid 55 through 56 removed outlier: 6.692A pdb=" N LYS i 33 " --> pdb=" O GLY j 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE j 159 " --> pdb=" O LYS i 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU i 35 " --> pdb=" O ILE j 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY j 161 " --> pdb=" O LEU i 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL i 37 " --> pdb=" O GLY j 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR j 163 " --> pdb=" O VAL i 37 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N SER j 192 " --> pdb=" O GLY j 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR j 163 " --> pdb=" O SER j 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE j 345 " --> pdb=" O LEU j 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU j 238 " --> pdb=" O ILE j 345 " (cutoff:3.500A) Processing sheet with id= DF, first strand: chain 'i' and resid 71 through 78 Processing sheet with id= DG, first strand: chain 'j' and resid 243 through 244 Processing sheet with id= DH, first strand: chain 'j' and resid 306 through 307 Processing sheet with id= DI, first strand: chain 'j' and resid 314 through 316 Processing sheet with id= DJ, first strand: chain 'j' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG j 471 " --> pdb=" O ARG j 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA j 450 " --> pdb=" O SER j 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER j 469 " --> pdb=" O ALA j 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE j 452 " --> pdb=" O SER j 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER j 467 " --> pdb=" O ILE j 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL j 454 " --> pdb=" O GLN j 465 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN j 465 " --> pdb=" O VAL j 454 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N ASN k 14 " --> pdb=" O PHE v 481 " (cutoff:3.500A) removed outlier: 7.621A pdb=" N LEU v 483 " --> pdb=" O ASN k 14 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N LYS k 16 " --> pdb=" O LEU v 483 " (cutoff:3.500A) removed outlier: 8.638A pdb=" N LEU v 485 " --> pdb=" O LYS k 16 " (cutoff:3.500A) Processing sheet with id= DK, first strand: chain 'k' and resid 55 through 56 removed outlier: 6.692A pdb=" N LYS k 33 " --> pdb=" O GLY l 157 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N ILE l 159 " --> pdb=" O LYS k 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU k 35 " --> pdb=" O ILE l 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY l 161 " --> pdb=" O LEU k 35 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N VAL k 37 " --> pdb=" O GLY l 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR l 163 " --> pdb=" O VAL k 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER l 192 " --> pdb=" O GLY l 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR l 163 " --> pdb=" O SER l 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE l 345 " --> pdb=" O LEU l 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU l 238 " --> pdb=" O ILE l 345 " (cutoff:3.500A) Processing sheet with id= DL, first strand: chain 'k' and resid 71 through 78 Processing sheet with id= DM, first strand: chain 'l' and resid 243 through 244 Processing sheet with id= DN, first strand: chain 'l' and resid 306 through 307 Processing sheet with id= DO, first strand: chain 'l' and resid 314 through 316 Processing sheet with id= DP, first strand: chain 'l' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG l 471 " --> pdb=" O ARG l 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA l 450 " --> pdb=" O SER l 469 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N SER l 469 " --> pdb=" O ALA l 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE l 452 " --> pdb=" O SER l 467 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N SER l 467 " --> pdb=" O ILE l 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL l 454 " --> pdb=" O GLN l 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN l 465 " --> pdb=" O VAL l 454 " (cutoff:3.500A) Processing sheet with id= DQ, first strand: chain 'm' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS m 33 " --> pdb=" O GLY n 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE n 159 " --> pdb=" O LYS m 33 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N LEU m 35 " --> pdb=" O ILE n 159 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N GLY n 161 " --> pdb=" O LEU m 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL m 37 " --> pdb=" O GLY n 161 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N TYR n 163 " --> pdb=" O VAL m 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER n 192 " --> pdb=" O GLY n 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR n 163 " --> pdb=" O SER n 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE n 345 " --> pdb=" O LEU n 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU n 238 " --> pdb=" O ILE n 345 " (cutoff:3.500A) Processing sheet with id= DR, first strand: chain 'm' and resid 71 through 78 Processing sheet with id= DS, first strand: chain 'n' and resid 243 through 244 Processing sheet with id= DT, first strand: chain 'n' and resid 306 through 307 Processing sheet with id= DU, first strand: chain 'n' and resid 314 through 316 Processing sheet with id= DV, first strand: chain 'n' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG n 471 " --> pdb=" O ARG n 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA n 450 " --> pdb=" O SER n 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER n 469 " --> pdb=" O ALA n 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE n 452 " --> pdb=" O SER n 467 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N SER n 467 " --> pdb=" O ILE n 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL n 454 " --> pdb=" O GLN n 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN n 465 " --> pdb=" O VAL n 454 " (cutoff:3.500A) Processing sheet with id= DW, first strand: chain 'o' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS o 33 " --> pdb=" O GLY p 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE p 159 " --> pdb=" O LYS o 33 " (cutoff:3.500A) removed outlier: 6.331A pdb=" N LEU o 35 " --> pdb=" O ILE p 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY p 161 " --> pdb=" O LEU o 35 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N VAL o 37 " --> pdb=" O GLY p 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR p 163 " --> pdb=" O VAL o 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER p 192 " --> pdb=" O GLY p 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR p 163 " --> pdb=" O SER p 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE p 345 " --> pdb=" O LEU p 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU p 238 " --> pdb=" O ILE p 345 " (cutoff:3.500A) Processing sheet with id= DX, first strand: chain 'o' and resid 71 through 78 Processing sheet with id= DY, first strand: chain 'p' and resid 243 through 244 Processing sheet with id= DZ, first strand: chain 'p' and resid 306 through 307 Processing sheet with id= EA, first strand: chain 'p' and resid 314 through 316 Processing sheet with id= EB, first strand: chain 'p' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG p 471 " --> pdb=" O ARG p 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA p 450 " --> pdb=" O SER p 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER p 469 " --> pdb=" O ALA p 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE p 452 " --> pdb=" O SER p 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER p 467 " --> pdb=" O ILE p 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL p 454 " --> pdb=" O GLN p 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN p 465 " --> pdb=" O VAL p 454 " (cutoff:3.500A) Processing sheet with id= EC, first strand: chain 'q' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS q 33 " --> pdb=" O GLY r 157 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N ILE r 159 " --> pdb=" O LYS q 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU q 35 " --> pdb=" O ILE r 159 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N GLY r 161 " --> pdb=" O LEU q 35 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N VAL q 37 " --> pdb=" O GLY r 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR r 163 " --> pdb=" O VAL q 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER r 192 " --> pdb=" O GLY r 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR r 163 " --> pdb=" O SER r 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE r 345 " --> pdb=" O LEU r 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU r 238 " --> pdb=" O ILE r 345 " (cutoff:3.500A) Processing sheet with id= ED, first strand: chain 'q' and resid 71 through 78 Processing sheet with id= EE, first strand: chain 'r' and resid 243 through 244 Processing sheet with id= EF, first strand: chain 'r' and resid 306 through 307 Processing sheet with id= EG, first strand: chain 'r' and resid 314 through 316 Processing sheet with id= EH, first strand: chain 'r' and resid 447 through 456 removed outlier: 6.743A pdb=" N ARG r 471 " --> pdb=" O ARG r 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA r 450 " --> pdb=" O SER r 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER r 469 " --> pdb=" O ALA r 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE r 452 " --> pdb=" O SER r 467 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N SER r 467 " --> pdb=" O ILE r 452 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N VAL r 454 " --> pdb=" O GLN r 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN r 465 " --> pdb=" O VAL r 454 " (cutoff:3.500A) Processing sheet with id= EI, first strand: chain 's' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS s 33 " --> pdb=" O GLY t 157 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N ILE t 159 " --> pdb=" O LYS s 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU s 35 " --> pdb=" O ILE t 159 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N GLY t 161 " --> pdb=" O LEU s 35 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N VAL s 37 " --> pdb=" O GLY t 161 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N TYR t 163 " --> pdb=" O VAL s 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER t 192 " --> pdb=" O GLY t 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR t 163 " --> pdb=" O SER t 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE t 345 " --> pdb=" O LEU t 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU t 238 " --> pdb=" O ILE t 345 " (cutoff:3.500A) Processing sheet with id= EJ, first strand: chain 's' and resid 71 through 78 Processing sheet with id= EK, first strand: chain 't' and resid 243 through 244 Processing sheet with id= EL, first strand: chain 't' and resid 306 through 307 Processing sheet with id= EM, first strand: chain 't' and resid 314 through 316 Processing sheet with id= EN, first strand: chain 't' and resid 447 through 456 removed outlier: 6.745A pdb=" N ARG t 471 " --> pdb=" O ARG t 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA t 450 " --> pdb=" O SER t 469 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N SER t 469 " --> pdb=" O ALA t 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE t 452 " --> pdb=" O SER t 467 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N SER t 467 " --> pdb=" O ILE t 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL t 454 " --> pdb=" O GLN t 465 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN t 465 " --> pdb=" O VAL t 454 " (cutoff:3.500A) Processing sheet with id= EO, first strand: chain 'u' and resid 55 through 56 removed outlier: 6.692A pdb=" N LYS u 33 " --> pdb=" O GLY v 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE v 159 " --> pdb=" O LYS u 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU u 35 " --> pdb=" O ILE v 159 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N GLY v 161 " --> pdb=" O LEU u 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL u 37 " --> pdb=" O GLY v 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR v 163 " --> pdb=" O VAL u 37 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N SER v 192 " --> pdb=" O GLY v 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR v 163 " --> pdb=" O SER v 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE v 345 " --> pdb=" O LEU v 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU v 238 " --> pdb=" O ILE v 345 " (cutoff:3.500A) Processing sheet with id= EP, first strand: chain 'u' and resid 71 through 78 Processing sheet with id= EQ, first strand: chain 'v' and resid 243 through 244 Processing sheet with id= ER, first strand: chain 'v' and resid 306 through 307 Processing sheet with id= ES, first strand: chain 'v' and resid 314 through 316 Processing sheet with id= ET, first strand: chain 'v' and resid 447 through 456 removed outlier: 6.745A pdb=" N ARG v 471 " --> pdb=" O ARG v 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA v 450 " --> pdb=" O SER v 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER v 469 " --> pdb=" O ALA v 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE v 452 " --> pdb=" O SER v 467 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N SER v 467 " --> pdb=" O ILE v 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL v 454 " --> pdb=" O GLN v 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN v 465 " --> pdb=" O VAL v 454 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N ASN w 14 " --> pdb=" O PHE 8 481 " (cutoff:3.500A) removed outlier: 7.621A pdb=" N LEU 8 483 " --> pdb=" O ASN w 14 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N LYS w 16 " --> pdb=" O LEU 8 483 " (cutoff:3.500A) removed outlier: 8.638A pdb=" N LEU 8 485 " --> pdb=" O LYS w 16 " (cutoff:3.500A) Processing sheet with id= EU, first strand: chain 'w' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS w 33 " --> pdb=" O GLY x 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE x 159 " --> pdb=" O LYS w 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU w 35 " --> pdb=" O ILE x 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY x 161 " --> pdb=" O LEU w 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL w 37 " --> pdb=" O GLY x 161 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N TYR x 163 " --> pdb=" O VAL w 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER x 192 " --> pdb=" O GLY x 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR x 163 " --> pdb=" O SER x 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE x 345 " --> pdb=" O LEU x 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU x 238 " --> pdb=" O ILE x 345 " (cutoff:3.500A) Processing sheet with id= EV, first strand: chain 'w' and resid 71 through 78 Processing sheet with id= EW, first strand: chain 'x' and resid 243 through 244 Processing sheet with id= EX, first strand: chain 'x' and resid 306 through 307 Processing sheet with id= EY, first strand: chain 'x' and resid 314 through 316 Processing sheet with id= EZ, first strand: chain 'x' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG x 471 " --> pdb=" O ARG x 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA x 450 " --> pdb=" O SER x 469 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N SER x 469 " --> pdb=" O ALA x 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE x 452 " --> pdb=" O SER x 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER x 467 " --> pdb=" O ILE x 452 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N VAL x 454 " --> pdb=" O GLN x 465 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN x 465 " --> pdb=" O VAL x 454 " (cutoff:3.500A) Processing sheet with id= FA, first strand: chain 'y' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS y 33 " --> pdb=" O GLY z 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE z 159 " --> pdb=" O LYS y 33 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N LEU y 35 " --> pdb=" O ILE z 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY z 161 " --> pdb=" O LEU y 35 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N VAL y 37 " --> pdb=" O GLY z 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR z 163 " --> pdb=" O VAL y 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER z 192 " --> pdb=" O GLY z 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR z 163 " --> pdb=" O SER z 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE z 345 " --> pdb=" O LEU z 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU z 238 " --> pdb=" O ILE z 345 " (cutoff:3.500A) Processing sheet with id= FB, first strand: chain 'y' and resid 71 through 78 Processing sheet with id= FC, first strand: chain 'z' and resid 243 through 244 Processing sheet with id= FD, first strand: chain 'z' and resid 306 through 307 Processing sheet with id= FE, first strand: chain 'z' and resid 314 through 316 Processing sheet with id= FF, first strand: chain 'z' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG z 471 " --> pdb=" O ARG z 448 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N ALA z 450 " --> pdb=" O SER z 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER z 469 " --> pdb=" O ALA z 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE z 452 " --> pdb=" O SER z 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER z 467 " --> pdb=" O ILE z 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL z 454 " --> pdb=" O GLN z 465 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN z 465 " --> pdb=" O VAL z 454 " (cutoff:3.500A) Processing sheet with id= FG, first strand: chain '1' and resid 55 through 56 removed outlier: 6.692A pdb=" N LYS 1 33 " --> pdb=" O GLY 2 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE 2 159 " --> pdb=" O LYS 1 33 " (cutoff:3.500A) removed outlier: 6.331A pdb=" N LEU 1 35 " --> pdb=" O ILE 2 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY 2 161 " --> pdb=" O LEU 1 35 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N VAL 1 37 " --> pdb=" O GLY 2 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR 2 163 " --> pdb=" O VAL 1 37 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N SER 2 192 " --> pdb=" O GLY 2 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR 2 163 " --> pdb=" O SER 2 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE 2 345 " --> pdb=" O LEU 2 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU 2 238 " --> pdb=" O ILE 2 345 " (cutoff:3.500A) Processing sheet with id= FH, first strand: chain '1' and resid 71 through 78 Processing sheet with id= FI, first strand: chain '2' and resid 243 through 244 Processing sheet with id= FJ, first strand: chain '2' and resid 306 through 307 Processing sheet with id= FK, first strand: chain '2' and resid 314 through 316 Processing sheet with id= FL, first strand: chain '2' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG 2 471 " --> pdb=" O ARG 2 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA 2 450 " --> pdb=" O SER 2 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER 2 469 " --> pdb=" O ALA 2 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE 2 452 " --> pdb=" O SER 2 467 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N SER 2 467 " --> pdb=" O ILE 2 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL 2 454 " --> pdb=" O GLN 2 465 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN 2 465 " --> pdb=" O VAL 2 454 " (cutoff:3.500A) Processing sheet with id= FM, first strand: chain '3' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS 3 33 " --> pdb=" O GLY 4 157 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N ILE 4 159 " --> pdb=" O LYS 3 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU 3 35 " --> pdb=" O ILE 4 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY 4 161 " --> pdb=" O LEU 3 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL 3 37 " --> pdb=" O GLY 4 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR 4 163 " --> pdb=" O VAL 3 37 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N SER 4 192 " --> pdb=" O GLY 4 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR 4 163 " --> pdb=" O SER 4 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE 4 345 " --> pdb=" O LEU 4 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU 4 238 " --> pdb=" O ILE 4 345 " (cutoff:3.500A) Processing sheet with id= FN, first strand: chain '3' and resid 71 through 78 Processing sheet with id= FO, first strand: chain '4' and resid 243 through 244 Processing sheet with id= FP, first strand: chain '4' and resid 306 through 307 Processing sheet with id= FQ, first strand: chain '4' and resid 314 through 316 Processing sheet with id= FR, first strand: chain '4' and resid 447 through 456 removed outlier: 6.745A pdb=" N ARG 4 471 " --> pdb=" O ARG 4 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA 4 450 " --> pdb=" O SER 4 469 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N SER 4 469 " --> pdb=" O ALA 4 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE 4 452 " --> pdb=" O SER 4 467 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N SER 4 467 " --> pdb=" O ILE 4 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL 4 454 " --> pdb=" O GLN 4 465 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN 4 465 " --> pdb=" O VAL 4 454 " (cutoff:3.500A) Processing sheet with id= FS, first strand: chain '5' and resid 55 through 56 removed outlier: 6.692A pdb=" N LYS 5 33 " --> pdb=" O GLY 6 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE 6 159 " --> pdb=" O LYS 5 33 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N LEU 5 35 " --> pdb=" O ILE 6 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY 6 161 " --> pdb=" O LEU 5 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL 5 37 " --> pdb=" O GLY 6 161 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N TYR 6 163 " --> pdb=" O VAL 5 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER 6 192 " --> pdb=" O GLY 6 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR 6 163 " --> pdb=" O SER 6 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE 6 345 " --> pdb=" O LEU 6 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU 6 238 " --> pdb=" O ILE 6 345 " (cutoff:3.500A) Processing sheet with id= FT, first strand: chain '5' and resid 71 through 78 Processing sheet with id= FU, first strand: chain '6' and resid 243 through 244 Processing sheet with id= FV, first strand: chain '6' and resid 306 through 307 Processing sheet with id= FW, first strand: chain '6' and resid 314 through 316 Processing sheet with id= FX, first strand: chain '6' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG 6 471 " --> pdb=" O ARG 6 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA 6 450 " --> pdb=" O SER 6 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER 6 469 " --> pdb=" O ALA 6 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE 6 452 " --> pdb=" O SER 6 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER 6 467 " --> pdb=" O ILE 6 452 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N VAL 6 454 " --> pdb=" O GLN 6 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN 6 465 " --> pdb=" O VAL 6 454 " (cutoff:3.500A) Processing sheet with id= FY, first strand: chain '7' and resid 55 through 56 removed outlier: 6.692A pdb=" N LYS 7 33 " --> pdb=" O GLY 8 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE 8 159 " --> pdb=" O LYS 7 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU 7 35 " --> pdb=" O ILE 8 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY 8 161 " --> pdb=" O LEU 7 35 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N VAL 7 37 " --> pdb=" O GLY 8 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR 8 163 " --> pdb=" O VAL 7 37 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N SER 8 192 " --> pdb=" O GLY 8 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR 8 163 " --> pdb=" O SER 8 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE 8 345 " --> pdb=" O LEU 8 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU 8 238 " --> pdb=" O ILE 8 345 " (cutoff:3.500A) Processing sheet with id= FZ, first strand: chain '7' and resid 71 through 78 Processing sheet with id= GA, first strand: chain '8' and resid 243 through 244 Processing sheet with id= GB, first strand: chain '8' and resid 306 through 307 Processing sheet with id= GC, first strand: chain '8' and resid 314 through 316 Processing sheet with id= GD, first strand: chain '8' and resid 447 through 456 removed outlier: 6.743A pdb=" N ARG 8 471 " --> pdb=" O ARG 8 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA 8 450 " --> pdb=" O SER 8 469 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N SER 8 469 " --> pdb=" O ALA 8 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE 8 452 " --> pdb=" O SER 8 467 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N SER 8 467 " --> pdb=" O ILE 8 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL 8 454 " --> pdb=" O GLN 8 465 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN 8 465 " --> pdb=" O VAL 8 454 " (cutoff:3.500A) 5974 hydrogen bonds defined for protein. 16662 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: 71.35 Time building geometry restraints manager: 42.47 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.32: 28144 1.32 - 1.44: 30261 1.44 - 1.56: 76715 1.56 - 1.68: 0 1.68 - 1.80: 810 Bond restraints: 135930 Sorted by residual: bond pdb=" NE ARG N 350 " pdb=" CZ ARG N 350 " ideal model delta sigma weight residual 1.326 1.355 -0.029 1.10e-02 8.26e+03 6.74e+00 bond pdb=" NE ARG n 350 " pdb=" CZ ARG n 350 " ideal model delta sigma weight residual 1.326 1.355 -0.029 1.10e-02 8.26e+03 6.73e+00 bond pdb=" NE ARG h 350 " pdb=" CZ ARG h 350 " ideal model delta sigma weight residual 1.326 1.354 -0.028 1.10e-02 8.26e+03 6.54e+00 bond pdb=" NE ARG p 350 " pdb=" CZ ARG p 350 " ideal model delta sigma weight residual 1.326 1.354 -0.028 1.10e-02 8.26e+03 6.50e+00 bond pdb=" NE ARG L 350 " pdb=" CZ ARG L 350 " ideal model delta sigma weight residual 1.326 1.354 -0.028 1.10e-02 8.26e+03 6.49e+00 ... (remaining 135925 not shown) Histogram of bond angle deviations from ideal: 99.02 - 105.99: 3359 105.99 - 112.96: 70756 112.96 - 119.93: 47076 119.93 - 126.91: 61887 126.91 - 133.88: 942 Bond angle restraints: 184020 Sorted by residual: angle pdb=" C VAL Q 110 " pdb=" N PRO Q 111 " pdb=" CA PRO Q 111 " ideal model delta sigma weight residual 119.32 126.28 -6.96 1.14e+00 7.69e-01 3.72e+01 angle pdb=" C VAL W 110 " pdb=" N PRO W 111 " pdb=" CA PRO W 111 " ideal model delta sigma weight residual 119.32 126.26 -6.94 1.14e+00 7.69e-01 3.71e+01 angle pdb=" C VAL g 110 " pdb=" N PRO g 111 " pdb=" CA PRO g 111 " ideal model delta sigma weight residual 119.32 126.26 -6.94 1.14e+00 7.69e-01 3.70e+01 angle pdb=" C VAL 3 110 " pdb=" N PRO 3 111 " pdb=" CA PRO 3 111 " ideal model delta sigma weight residual 119.32 126.25 -6.93 1.14e+00 7.69e-01 3.69e+01 angle pdb=" C VAL i 110 " pdb=" N PRO i 111 " pdb=" CA PRO i 111 " ideal model delta sigma weight residual 119.32 126.24 -6.92 1.14e+00 7.69e-01 3.69e+01 ... (remaining 184015 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.04: 78772 15.04 - 30.09: 2378 30.09 - 45.13: 750 45.13 - 60.17: 510 60.17 - 75.22: 210 Dihedral angle restraints: 82620 sinusoidal: 33870 harmonic: 48750 Sorted by residual: dihedral pdb=" CA ASP H 250 " pdb=" CB ASP H 250 " pdb=" CG ASP H 250 " pdb=" OD1 ASP H 250 " ideal model delta sinusoidal sigma weight residual -30.00 -87.85 57.85 1 2.00e+01 2.50e-03 1.12e+01 dihedral pdb=" CA ASP Z 250 " pdb=" CB ASP Z 250 " pdb=" CG ASP Z 250 " pdb=" OD1 ASP Z 250 " ideal model delta sinusoidal sigma weight residual -30.00 -87.85 57.85 1 2.00e+01 2.50e-03 1.12e+01 dihedral pdb=" CA ASP d 250 " pdb=" CB ASP d 250 " pdb=" CG ASP d 250 " pdb=" OD1 ASP d 250 " ideal model delta sinusoidal sigma weight residual -30.00 -87.85 57.85 1 2.00e+01 2.50e-03 1.12e+01 ... (remaining 82617 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.042: 10430 0.042 - 0.085: 6158 0.085 - 0.127: 3048 0.127 - 0.170: 284 0.170 - 0.212: 30 Chirality restraints: 19950 Sorted by residual: chirality pdb=" CA PHE 6 359 " pdb=" N PHE 6 359 " pdb=" C PHE 6 359 " pdb=" CB PHE 6 359 " both_signs ideal model delta sigma weight residual False 2.51 2.30 0.21 2.00e-01 2.50e+01 1.13e+00 chirality pdb=" CA PHE T 359 " pdb=" N PHE T 359 " pdb=" C PHE T 359 " pdb=" CB PHE T 359 " both_signs ideal model delta sigma weight residual False 2.51 2.30 0.21 2.00e-01 2.50e+01 1.12e+00 chirality pdb=" CA PHE 4 359 " pdb=" N PHE 4 359 " pdb=" C PHE 4 359 " pdb=" CB PHE 4 359 " both_signs ideal model delta sigma weight residual False 2.51 2.30 0.21 2.00e-01 2.50e+01 1.12e+00 ... (remaining 19947 not shown) Planarity restraints: 24180 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C CYS x 295 " 0.091 5.00e-02 4.00e+02 1.45e-01 3.37e+01 pdb=" N PRO x 296 " -0.251 5.00e-02 4.00e+02 pdb=" CA PRO x 296 " 0.083 5.00e-02 4.00e+02 pdb=" CD PRO x 296 " 0.077 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C CYS r 295 " 0.091 5.00e-02 4.00e+02 1.45e-01 3.37e+01 pdb=" N PRO r 296 " -0.251 5.00e-02 4.00e+02 pdb=" CA PRO r 296 " 0.083 5.00e-02 4.00e+02 pdb=" CD PRO r 296 " 0.077 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C CYS 6 295 " 0.091 5.00e-02 4.00e+02 1.45e-01 3.37e+01 pdb=" N PRO 6 296 " -0.251 5.00e-02 4.00e+02 pdb=" CA PRO 6 296 " 0.083 5.00e-02 4.00e+02 pdb=" CD PRO 6 296 " 0.077 5.00e-02 4.00e+02 ... (remaining 24177 not shown) Histogram of nonbonded interaction distances: 2.37 - 2.87: 50412 2.87 - 3.38: 127596 3.38 - 3.89: 227849 3.89 - 4.39: 267368 4.39 - 4.90: 432577 Nonbonded interactions: 1105802 Sorted by model distance: nonbonded pdb=" N GLU x 196 " pdb=" OE1 GLU x 196 " model vdw 2.365 2.520 nonbonded pdb=" N GLU B 196 " pdb=" OE1 GLU B 196 " model vdw 2.365 2.520 nonbonded pdb=" N GLU P 196 " pdb=" OE1 GLU P 196 " model vdw 2.365 2.520 nonbonded pdb=" N GLU F 196 " pdb=" OE1 GLU F 196 " model vdw 2.365 2.520 nonbonded pdb=" N GLU X 196 " pdb=" OE1 GLU X 196 " model vdw 2.365 2.520 ... (remaining 1105797 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 '1' selection = chain '3' selection = chain '5' selection = chain '7' selection = chain 'A' selection = chain 'C' selection = chain 'E' selection = chain 'G' selection = chain 'I' selection = chain 'K' selection = chain 'M' selection = chain 'O' selection = chain 'Q' selection = chain 'S' selection = chain 'U' selection = chain 'W' selection = chain 'Y' selection = chain 'a' selection = chain 'c' selection = chain 'e' selection = chain 'g' selection = chain 'i' selection = chain 'k' selection = chain 'm' selection = chain 'o' selection = chain 'q' selection = chain 's' selection = chain 'u' selection = chain 'w' selection = chain 'y' } ncs_group { reference = chain '2' selection = chain '4' selection = chain '6' selection = chain '8' 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' 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 Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 420 5.16 5 C 84690 2.51 5 N 22500 2.21 5 O 25320 1.98 5 sf(0) = scattering factor at diffraction angle 0. Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 5.580 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.090 Extract box with map and model: 26.680 Check model and map are aligned: 1.400 Convert atoms to be neutral: 0.780 Process input model: 274.970 Find NCS groups from input model: 7.220 Set up NCS constraints: 1.550 Set refine NCS operators: 0.000 Set scattering table: 0.040 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.150 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 320.490 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6416 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 0.045 135930 Z= 0.718 Angle : 1.341 12.366 184020 Z= 0.879 Chirality : 0.058 0.212 19950 Planarity : 0.012 0.145 24180 Dihedral : 10.861 75.216 51060 Min Nonbonded Distance : 2.365 Molprobity Statistics. All-atom Clashscore : 2.17 Ramachandran Plot: Outliers : 0.72 % Allowed : 3.62 % Favored : 95.66 % Rotamer Outliers : 0.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.80 (0.06), residues: 16590 helix: -0.72 (0.05), residues: 6540 sheet: 0.28 (0.14), residues: 1380 loop : -0.38 (0.07), residues: 8670 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5428 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 5428 time to evaluate : 11.259 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 5428 average time/residue: 1.3078 time to fit residues: 12348.1631 Evaluate side-chains 3264 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3264 time to evaluate : 11.343 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 16.1908 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1650 random chunks: chunk 1393 optimal weight: 6.9990 chunk 1250 optimal weight: 10.0000 chunk 693 optimal weight: 7.9990 chunk 427 optimal weight: 0.0070 chunk 843 optimal weight: 8.9990 chunk 668 optimal weight: 7.9990 chunk 1293 optimal weight: 8.9990 chunk 500 optimal weight: 6.9990 chunk 786 optimal weight: 5.9990 chunk 962 optimal weight: 6.9990 chunk 1498 optimal weight: 20.0000 overall best weight: 5.4006 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 365 GLN ** D 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 372 ASN F 150 GLN F 409 GLN ** H 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 46 GLN ** N 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 79 GLN P 362 ASN P 436 ASN P 473 HIS Q 14 ASN R 86 ASN R 269 HIS R 365 GLN T 142 HIS T 162 ASN T 269 HIS T 409 GLN U 94 ASN V 142 HIS V 269 HIS V 362 ASN V 460 ASN W 79 ASN X 176 GLN X 269 HIS ** X 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 409 GLN X 424 ASN Z 90 GLN ** Z 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 409 GLN ** a 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 88 GLN b 362 ASN ** b 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 85 HIS d 429 GLN d 436 ASN f 254 ASN h 254 ASN i 79 ASN i 109 GLN j 136 GLN j 142 HIS j 269 HIS j 297 ASN j 313 HIS j 365 GLN ** j 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 88 GLN l 176 GLN l 254 ASN l 269 HIS ** l 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 409 GLN l 429 GLN m 25 GLN m 79 ASN n 136 GLN n 365 GLN p 85 HIS p 150 GLN p 254 ASN p 362 ASN p 429 GLN p 436 ASN p 473 HIS q 109 GLN r 465 GLN t 136 GLN t 254 ASN t 313 HIS u 79 ASN v 86 ASN v 136 GLN v 254 ASN v 365 GLN v 388 GLN w 61 ASN x 302 GLN ** x 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 388 GLN x 429 GLN ** y 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 79 ASN ** z 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 388 GLN 2 142 HIS ** 2 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 388 GLN 2 417 GLN 2 473 HIS 4 118 HIS 4 313 HIS 4 396 ASN 4 429 GLN ** 6 85 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 365 GLN 8 150 GLN 8 254 ASN ** 8 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 388 GLN Total number of N/Q/H flips: 90 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7024 moved from start: 0.4174 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.136 135930 Z= 0.296 Angle : 0.734 16.766 184020 Z= 0.387 Chirality : 0.047 0.241 19950 Planarity : 0.009 0.147 24180 Dihedral : 5.758 78.172 18030 Min Nonbonded Distance : 1.961 Molprobity Statistics. All-atom Clashscore : 9.10 Ramachandran Plot: Outliers : 0.36 % Allowed : 2.06 % Favored : 97.58 % Rotamer Outliers : 3.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.13 (0.06), residues: 16590 helix: 0.66 (0.06), residues: 6540 sheet: 0.32 (0.14), residues: 1500 loop : -0.33 (0.06), residues: 8550 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4319 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 440 poor density : 3879 time to evaluate : 11.256 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 440 outliers final: 259 residues processed: 4096 average time/residue: 1.2287 time to fit residues: 8899.9739 Evaluate side-chains 3330 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 259 poor density : 3071 time to evaluate : 11.525 Switching outliers to nearest non-outliers outliers start: 259 outliers final: 0 residues processed: 259 average time/residue: 1.0730 time to fit residues: 545.1694 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1650 random chunks: chunk 832 optimal weight: 9.9990 chunk 465 optimal weight: 10.0000 chunk 1247 optimal weight: 4.9990 chunk 1020 optimal weight: 9.9990 chunk 413 optimal weight: 5.9990 chunk 1501 optimal weight: 9.9990 chunk 1621 optimal weight: 2.9990 chunk 1336 optimal weight: 20.0000 chunk 1488 optimal weight: 20.0000 chunk 511 optimal weight: 10.0000 chunk 1204 optimal weight: 0.4980 overall best weight: 4.8988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 136 GLN ** D 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 372 ASN H 176 GLN J 142 HIS J 365 GLN M 60 ASN N 136 GLN N 365 GLN N 409 GLN P 112 ASN T 162 ASN U 61 ASN V 142 HIS V 365 GLN V 388 GLN W 79 ASN X 136 GLN X 365 GLN Z 85 HIS ** Z 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 365 GLN b 436 ASN d 111 ASN d 112 ASN e 94 ASN f 254 ASN f 355 ASN ** f 429 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 142 HIS h 269 HIS i 61 ASN i 79 ASN i 109 GLN j 136 GLN j 142 HIS j 365 GLN ** j 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 61 ASN l 86 ASN l 176 GLN l 254 ASN ** l 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 85 HIS n 136 GLN ** n 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 118 HIS p 254 ASN p 362 ASN p 388 GLN q 109 GLN r 150 GLN r 254 ASN r 365 GLN t 254 ASN t 355 ASN u 61 ASN ** u 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 109 GLN v 136 GLN v 254 ASN x 86 ASN ** x 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 372 ASN ** z 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 409 GLN ** z 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 142 HIS 2 362 ASN ** 2 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 109 GLN 4 85 HIS 4 86 ASN 4 118 HIS ** 6 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 355 ASN 8 150 GLN 8 313 HIS 8 429 GLN Total number of N/Q/H flips: 67 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7251 moved from start: 0.5296 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.155 135930 Z= 0.243 Angle : 0.615 14.702 184020 Z= 0.327 Chirality : 0.043 0.230 19950 Planarity : 0.007 0.130 24180 Dihedral : 5.321 83.890 18030 Min Nonbonded Distance : 1.947 Molprobity Statistics. All-atom Clashscore : 8.38 Ramachandran Plot: Outliers : 0.36 % Allowed : 2.43 % Favored : 97.21 % Rotamer Outliers : 2.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.66 (0.06), residues: 16590 helix: 1.25 (0.06), residues: 6420 sheet: 0.51 (0.14), residues: 1500 loop : -0.13 (0.06), residues: 8670 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3782 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 308 poor density : 3474 time to evaluate : 11.542 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 308 outliers final: 173 residues processed: 3610 average time/residue: 1.1931 time to fit residues: 7609.6832 Evaluate side-chains 3163 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 173 poor density : 2990 time to evaluate : 11.502 Switching outliers to nearest non-outliers outliers start: 173 outliers final: 0 residues processed: 173 average time/residue: 1.0127 time to fit residues: 349.7591 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1650 random chunks: chunk 1483 optimal weight: 20.0000 chunk 1128 optimal weight: 20.0000 chunk 779 optimal weight: 9.9990 chunk 166 optimal weight: 50.0000 chunk 716 optimal weight: 9.9990 chunk 1007 optimal weight: 20.0000 chunk 1506 optimal weight: 6.9990 chunk 1594 optimal weight: 20.0000 chunk 787 optimal weight: 30.0000 chunk 1427 optimal weight: 0.9990 chunk 429 optimal weight: 20.0000 overall best weight: 9.5992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 150 GLN D 372 ASN F 365 GLN H 365 GLN H 400 HIS J 365 GLN ** N 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 362 ASN P 79 GLN P 90 GLN ** P 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 436 ASN T 162 ASN ** V 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 142 HIS V 176 GLN V 208 ASN V 313 HIS V 409 GLN W 79 ASN ** X 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 313 HIS X 365 GLN ** X 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 90 GLN Z 269 HIS Z 313 HIS Z 473 HIS b 79 GLN b 85 HIS ** b 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 355 ASN b 436 ASN d 112 ASN d 254 ASN f 254 ASN f 269 HIS f 355 ASN ** f 429 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 322 GLN i 79 ASN ** j 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 136 GLN j 365 GLN j 372 ASN j 409 GLN l 176 GLN l 254 ASN ** l 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 61 ASN n 355 ASN o 61 ASN p 118 HIS p 254 ASN p 313 HIS q 46 GLN r 136 GLN r 465 GLN t 355 ASN v 136 GLN v 150 GLN v 254 ASN v 269 HIS x 176 GLN x 269 HIS x 313 HIS ** x 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 372 ASN z 260 ASN z 355 ASN ** 2 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 118 HIS 4 355 ASN ** 4 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 79 GLN 6 85 HIS ** 6 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 254 ASN 6 436 ASN ** 8 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 66 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7481 moved from start: 0.6826 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.122 135930 Z= 0.347 Angle : 0.682 16.705 184020 Z= 0.358 Chirality : 0.046 0.358 19950 Planarity : 0.007 0.095 24180 Dihedral : 5.663 88.730 18030 Min Nonbonded Distance : 1.982 Molprobity Statistics. All-atom Clashscore : 10.74 Ramachandran Plot: Outliers : 0.22 % Allowed : 2.68 % Favored : 97.11 % Rotamer Outliers : 2.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.28 (0.06), residues: 16590 helix: 0.88 (0.06), residues: 6630 sheet: 0.67 (0.14), residues: 1440 loop : -0.39 (0.06), residues: 8520 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3760 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 395 poor density : 3365 time to evaluate : 11.440 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 395 outliers final: 241 residues processed: 3559 average time/residue: 1.1703 time to fit residues: 7301.2762 Evaluate side-chains 3168 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 241 poor density : 2927 time to evaluate : 11.076 Switching outliers to nearest non-outliers outliers start: 241 outliers final: 0 residues processed: 241 average time/residue: 0.9825 time to fit residues: 465.3122 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1650 random chunks: chunk 1328 optimal weight: 40.0000 chunk 905 optimal weight: 10.0000 chunk 23 optimal weight: 10.0000 chunk 1187 optimal weight: 0.0070 chunk 658 optimal weight: 20.0000 chunk 1360 optimal weight: 20.0000 chunk 1102 optimal weight: 20.0000 chunk 1 optimal weight: 50.0000 chunk 814 optimal weight: 9.9990 chunk 1431 optimal weight: 2.9990 chunk 402 optimal weight: 20.0000 overall best weight: 6.6010 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 25 GLN B 365 GLN B 409 GLN D 176 GLN D 372 ASN F 136 GLN ** H 372 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 136 GLN J 365 GLN ** L 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 269 HIS ** N 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 79 GLN P 409 GLN R 297 ASN ** R 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 176 GLN W 79 ASN ** X 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 365 GLN ** a 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 409 GLN d 254 ASN d 355 ASN ** d 436 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 355 ASN f 436 ASN f 465 GLN ** h 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 79 ASN ** j 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 142 HIS j 365 GLN j 372 ASN j 436 ASN l 176 GLN l 254 ASN l 429 GLN n 355 ASN o 61 ASN p 254 ASN r 313 HIS t 355 ASN v 136 GLN v 254 ASN x 372 ASN ** z 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** z 355 ASN ** z 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 271 HIS 2 313 HIS 2 355 ASN 2 409 GLN ** 2 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 112 ASN ** 4 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 208 ASN 6 355 ASN ** 8 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 254 ASN 8 429 GLN Total number of N/Q/H flips: 47 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7492 moved from start: 0.7275 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.106 135930 Z= 0.247 Angle : 0.606 17.347 184020 Z= 0.316 Chirality : 0.043 0.218 19950 Planarity : 0.006 0.087 24180 Dihedral : 5.356 88.626 18030 Min Nonbonded Distance : 1.971 Molprobity Statistics. All-atom Clashscore : 10.06 Ramachandran Plot: Outliers : 0.20 % Allowed : 2.30 % Favored : 97.50 % Rotamer Outliers : 1.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.52 (0.06), residues: 16590 helix: 1.15 (0.06), residues: 6600 sheet: 0.70 (0.14), residues: 1440 loop : -0.30 (0.06), residues: 8550 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3467 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 244 poor density : 3223 time to evaluate : 11.528 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 244 outliers final: 148 residues processed: 3344 average time/residue: 1.1951 time to fit residues: 7027.6676 Evaluate side-chains 3104 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 148 poor density : 2956 time to evaluate : 11.560 Switching outliers to nearest non-outliers outliers start: 148 outliers final: 0 residues processed: 148 average time/residue: 1.0244 time to fit residues: 306.1790 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1650 random chunks: chunk 536 optimal weight: 20.0000 chunk 1436 optimal weight: 10.0000 chunk 315 optimal weight: 50.0000 chunk 936 optimal weight: 20.0000 chunk 393 optimal weight: 40.0000 chunk 1596 optimal weight: 10.0000 chunk 1325 optimal weight: 5.9990 chunk 739 optimal weight: 20.0000 chunk 132 optimal weight: 20.0000 chunk 528 optimal weight: 30.0000 chunk 838 optimal weight: 40.0000 overall best weight: 13.1998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 372 ASN F 136 GLN H 176 GLN H 365 GLN H 372 ASN H 400 HIS J 136 GLN ** L 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 43 HIS ** M 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 112 ASN ** N 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 429 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 86 ASN ** V 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 79 ASN ** X 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 365 GLN ** X 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 264 ASN ** a 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 313 HIS b 355 ASN d 79 GLN d 254 ASN d 313 HIS d 355 ASN ** d 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 429 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 436 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 355 ASN ** h 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 313 HIS h 436 ASN i 79 ASN ** j 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 365 GLN l 90 GLN l 176 GLN l 254 ASN ** l 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 429 GLN ** m 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 269 HIS n 355 ASN o 61 ASN p 112 ASN p 254 ASN p 313 HIS ** p 429 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 254 ASN r 313 HIS r 355 ASN ** t 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 436 ASN v 112 ASN v 254 ASN v 436 ASN x 365 GLN x 372 ASN z 79 GLN ** z 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** z 176 GLN z 355 ASN ** z 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 112 ASN 4 355 ASN 4 409 GLN ** 4 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 254 ASN ** 8 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 429 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 50 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7570 moved from start: 0.7955 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.007 0.155 135930 Z= 0.429 Angle : 0.734 21.066 184020 Z= 0.384 Chirality : 0.047 0.275 19950 Planarity : 0.007 0.091 24180 Dihedral : 5.713 86.176 18030 Min Nonbonded Distance : 2.019 Molprobity Statistics. All-atom Clashscore : 11.94 Ramachandran Plot: Outliers : 0.19 % Allowed : 3.25 % Favored : 96.56 % Rotamer Outliers : 2.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.14 (0.06), residues: 16590 helix: 0.86 (0.06), residues: 6480 sheet: 0.43 (0.14), residues: 1440 loop : -0.50 (0.06), residues: 8670 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3423 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 345 poor density : 3078 time to evaluate : 10.601 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 345 outliers final: 228 residues processed: 3244 average time/residue: 1.1994 time to fit residues: 6807.4764 Evaluate side-chains 3047 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 228 poor density : 2819 time to evaluate : 12.179 Switching outliers to nearest non-outliers outliers start: 228 outliers final: 0 residues processed: 228 average time/residue: 1.0682 time to fit residues: 479.6093 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1650 random chunks: chunk 1539 optimal weight: 4.9990 chunk 179 optimal weight: 50.0000 chunk 909 optimal weight: 10.0000 chunk 1165 optimal weight: 20.0000 chunk 903 optimal weight: 2.9990 chunk 1343 optimal weight: 4.9990 chunk 891 optimal weight: 5.9990 chunk 1590 optimal weight: 4.9990 chunk 995 optimal weight: 7.9990 chunk 969 optimal weight: 5.9990 chunk 734 optimal weight: 20.0000 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 25 GLN B 136 GLN ** B 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 372 ASN ** B 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 372 ASN F 136 GLN H 136 GLN ** H 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 136 GLN J 176 GLN J 365 GLN ** J 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 136 GLN ** R 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 429 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 436 ASN ** V 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 302 GLN W 79 ASN ** X 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 297 ASN ** X 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 313 HIS b 355 ASN b 365 GLN d 79 GLN d 313 HIS d 355 ASN ** d 436 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 355 ASN ** h 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 313 HIS i 79 ASN ** j 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 176 GLN j 313 HIS j 365 GLN l 254 ASN ** l 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 429 GLN ** n 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 355 ASN n 365 GLN o 60 ASN o 61 ASN p 112 ASN p 254 ASN p 355 ASN r 313 HIS r 355 ASN ** t 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 254 ASN x 313 HIS x 365 GLN x 372 ASN z 355 ASN ** z 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 112 ASN 4 313 HIS 4 355 ASN ** 4 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 436 ASN 6 313 HIS 7 61 ASN 8 112 ASN ** 8 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 254 ASN 8 365 GLN Total number of N/Q/H flips: 51 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7528 moved from start: 0.8086 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.310 135930 Z= 0.227 Angle : 0.616 29.098 184020 Z= 0.321 Chirality : 0.043 0.213 19950 Planarity : 0.006 0.108 24180 Dihedral : 5.314 89.792 18030 Min Nonbonded Distance : 2.064 Molprobity Statistics. All-atom Clashscore : 10.71 Ramachandran Plot: Outliers : 0.18 % Allowed : 2.34 % Favored : 97.47 % Rotamer Outliers : 1.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.47 (0.06), residues: 16590 helix: 1.06 (0.06), residues: 6690 sheet: 0.50 (0.14), residues: 1440 loop : -0.26 (0.06), residues: 8460 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3295 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 153 poor density : 3142 time to evaluate : 11.642 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 outliers start: 153 outliers final: 81 residues processed: 3198 average time/residue: 1.2167 time to fit residues: 6839.7191 Evaluate side-chains 2997 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 81 poor density : 2916 time to evaluate : 11.605 Switching outliers to nearest non-outliers outliers start: 81 outliers final: 0 residues processed: 81 average time/residue: 1.0041 time to fit residues: 171.5901 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1650 random chunks: chunk 983 optimal weight: 20.0000 chunk 635 optimal weight: 1.9990 chunk 949 optimal weight: 9.9990 chunk 479 optimal weight: 20.0000 chunk 312 optimal weight: 50.0000 chunk 308 optimal weight: 50.0000 chunk 1011 optimal weight: 40.0000 chunk 1083 optimal weight: 5.9990 chunk 786 optimal weight: 10.0000 chunk 148 optimal weight: 50.0000 chunk 1250 optimal weight: 30.0000 overall best weight: 9.5994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 136 GLN ** B 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 372 ASN ** B 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 372 ASN F 136 GLN ** F 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 136 GLN ** H 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 136 GLN J 365 GLN ** J 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 79 GLN N 112 ASN ** N 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 111 ASN ** R 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 109 GLN ** X 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 109 GLN Z 465 GLN ** a 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 254 ASN b 313 HIS b 355 ASN d 313 HIS d 355 ASN ** d 436 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 25 GLN f 365 GLN ** h 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 313 HIS i 79 ASN ** j 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 365 GLN l 176 GLN l 254 ASN ** l 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 473 HIS ** n 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 269 HIS n 355 ASN p 112 ASN p 254 ASN p 355 ASN r 111 ASN r 269 HIS r 313 HIS r 355 ASN s 94 ASN ** t 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 313 HIS t 355 ASN v 254 ASN x 365 GLN ** z 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** z 254 ASN z 355 ASN ** z 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 355 ASN ** 2 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 313 HIS 4 355 ASN ** 4 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 313 HIS 6 355 ASN 6 365 GLN ** 8 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 254 ASN Total number of N/Q/H flips: 49 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7543 moved from start: 0.8128 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.585 135930 Z= 0.359 Angle : 0.724 73.900 184020 Z= 0.369 Chirality : 0.045 0.332 19950 Planarity : 0.006 0.181 24180 Dihedral : 5.331 89.201 18030 Min Nonbonded Distance : 2.061 Molprobity Statistics. All-atom Clashscore : 11.20 Ramachandran Plot: Outliers : 0.17 % Allowed : 2.65 % Favored : 97.18 % Rotamer Outliers : 1.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.42 (0.06), residues: 16590 helix: 1.02 (0.06), residues: 6690 sheet: 0.45 (0.14), residues: 1440 loop : -0.28 (0.06), residues: 8460 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3102 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 186 poor density : 2916 time to evaluate : 14.826 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 outliers start: 186 outliers final: 131 residues processed: 2991 average time/residue: 1.2086 time to fit residues: 6370.4539 Evaluate side-chains 2977 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 131 poor density : 2846 time to evaluate : 11.474 Switching outliers to nearest non-outliers outliers start: 131 outliers final: 0 residues processed: 131 average time/residue: 0.9954 time to fit residues: 265.4622 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1650 random chunks: chunk 1446 optimal weight: 8.9990 chunk 1523 optimal weight: 8.9990 chunk 1390 optimal weight: 5.9990 chunk 1481 optimal weight: 40.0000 chunk 891 optimal weight: 2.9990 chunk 645 optimal weight: 9.9990 chunk 1163 optimal weight: 30.0000 chunk 454 optimal weight: 6.9990 chunk 1339 optimal weight: 9.9990 chunk 1401 optimal weight: 9.9990 chunk 1476 optimal weight: 10.0000 overall best weight: 6.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 136 GLN ** B 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 372 ASN ** B 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 136 GLN ** D 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 372 ASN F 136 GLN ** F 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 136 GLN J 365 GLN ** L 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 112 ASN ** N 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 111 ASN ** R 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 429 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 109 GLN ** X 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 254 ASN b 313 HIS b 355 ASN d 313 HIS d 355 ASN ** d 436 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 61 ASN ** h 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 313 HIS i 79 ASN ** j 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 365 GLN j 465 GLN l 254 ASN ** l 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 355 ASN p 112 ASN p 254 ASN p 355 ASN r 111 ASN r 313 HIS r 355 ASN s 94 ASN ** t 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 313 HIS t 355 ASN x 362 ASN x 372 ASN ** x 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 254 ASN z 355 ASN ** z 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 313 HIS 4 355 ASN ** 4 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 313 HIS 6 355 ASN ** 8 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 254 ASN ** 8 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7537 moved from start: 0.8152 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.614 135930 Z= 0.345 Angle : 0.722 73.898 184020 Z= 0.368 Chirality : 0.044 0.359 19950 Planarity : 0.006 0.144 24180 Dihedral : 5.328 88.436 18030 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 11.39 Ramachandran Plot: Outliers : 0.17 % Allowed : 2.66 % Favored : 97.17 % Rotamer Outliers : 0.69 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.45 (0.06), residues: 16590 helix: 1.04 (0.06), residues: 6690 sheet: 0.43 (0.14), residues: 1440 loop : -0.26 (0.06), residues: 8460 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3018 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 99 poor density : 2919 time to evaluate : 11.293 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 99 outliers final: 68 residues processed: 2953 average time/residue: 1.2033 time to fit residues: 6224.7862 Evaluate side-chains 2914 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 68 poor density : 2846 time to evaluate : 11.610 Switching outliers to nearest non-outliers outliers start: 68 outliers final: 0 residues processed: 68 average time/residue: 1.0030 time to fit residues: 145.8527 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1650 random chunks: chunk 973 optimal weight: 5.9990 chunk 1567 optimal weight: 10.0000 chunk 956 optimal weight: 20.0000 chunk 743 optimal weight: 7.9990 chunk 1089 optimal weight: 20.0000 chunk 1643 optimal weight: 20.0000 chunk 1512 optimal weight: 30.0000 chunk 1308 optimal weight: 7.9990 chunk 135 optimal weight: 8.9990 chunk 1011 optimal weight: 7.9990 chunk 802 optimal weight: 8.9990 overall best weight: 7.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 136 GLN ** B 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 372 ASN ** B 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 136 GLN D 372 ASN F 136 GLN ** F 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 111 ASN ** R 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 429 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 109 GLN ** V 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 429 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 254 ASN b 313 HIS b 355 ASN d 313 HIS d 355 ASN ** d 436 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 25 GLN ** h 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 313 HIS ** j 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 365 GLN l 254 ASN ** l 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 269 HIS n 355 ASN p 112 ASN p 254 ASN p 355 ASN r 111 ASN r 269 HIS r 313 HIS r 355 ASN r 465 GLN s 94 ASN ** t 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 313 HIS t 355 ASN ** x 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 254 ASN z 355 ASN ** z 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 313 HIS 4 409 GLN ** 4 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 313 HIS 6 355 ASN ** 8 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 254 ASN ** 8 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 429 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7538 moved from start: 0.8154 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.614 135930 Z= 0.361 Angle : 0.750 73.898 184020 Z= 0.394 Chirality : 0.044 0.359 19950 Planarity : 0.006 0.269 24180 Dihedral : 5.328 88.436 18030 Min Nonbonded Distance : 1.832 Molprobity Statistics. All-atom Clashscore : 12.42 Ramachandran Plot: Outliers : 0.17 % Allowed : 2.66 % Favored : 97.17 % Rotamer Outliers : 0.06 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.45 (0.06), residues: 16590 helix: 1.04 (0.06), residues: 6690 sheet: 0.43 (0.14), residues: 1440 loop : -0.26 (0.06), residues: 8460 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2862 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 2854 time to evaluate : 11.564 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 outliers start: 8 outliers final: 2 residues processed: 2858 average time/residue: 1.2020 time to fit residues: 6011.8254 Evaluate side-chains 2842 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2840 time to evaluate : 11.655 Switching outliers to nearest non-outliers outliers start: 2 outliers final: 0 residues processed: 2 average time/residue: 1.0634 time to fit residues: 20.0697 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1650 random chunks: chunk 1039 optimal weight: 0.0010 chunk 1394 optimal weight: 8.9990 chunk 401 optimal weight: 0.0770 chunk 1206 optimal weight: 5.9990 chunk 193 optimal weight: 20.0000 chunk 363 optimal weight: 20.0000 chunk 1311 optimal weight: 10.0000 chunk 548 optimal weight: 10.0000 chunk 1346 optimal weight: 3.9990 chunk 166 optimal weight: 50.0000 chunk 241 optimal weight: 40.0000 overall best weight: 3.8150 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 136 GLN ** B 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 372 ASN ** B 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 136 GLN D 372 ASN F 136 GLN ** F 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 111 ASN ** R 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 429 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 109 GLN ** V 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 429 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 254 ASN b 313 HIS b 355 ASN d 313 HIS d 355 ASN ** d 436 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 25 GLN ** h 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 313 HIS ** j 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 365 GLN l 254 ASN ** l 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 355 ASN p 112 ASN p 254 ASN p 355 ASN r 111 ASN r 313 HIS r 355 ASN s 94 ASN ** t 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 313 HIS ** x 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 254 ASN z 355 ASN ** z 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 313 HIS ** 4 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 313 HIS 6 355 ASN ** 8 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 429 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3943 r_free = 0.3943 target = 0.163002 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3242 r_free = 0.3242 target = 0.111323 restraints weight = 237795.941| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 46)----------------| | r_work = 0.3292 r_free = 0.3292 target = 0.115075 restraints weight = 127116.037| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3323 r_free = 0.3323 target = 0.117538 restraints weight = 88365.119| |-----------------------------------------------------------------------------| r_work (final): 0.3303 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8060 moved from start: 0.8155 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.614 135930 Z= 0.369 Angle : 0.760 83.896 184020 Z= 0.402 Chirality : 0.044 0.359 19950 Planarity : 0.007 0.269 24180 Dihedral : 5.328 88.436 18030 Min Nonbonded Distance : 1.832 Molprobity Statistics. All-atom Clashscore : 12.48 Ramachandran Plot: Outliers : 0.17 % Allowed : 2.66 % Favored : 97.17 % Rotamer Outliers : 0.04 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.45 (0.06), residues: 16590 helix: 1.04 (0.06), residues: 6690 sheet: 0.43 (0.14), residues: 1440 loop : -0.26 (0.06), residues: 8460 =============================================================================== Job complete usr+sys time: 90209.50 seconds wall clock time: 1525 minutes 55.88 seconds (91555.88 seconds total)