Starting phenix.real_space_refine on Sun Mar 3 18:55:09 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7o3y_12712/03_2024/7o3y_12712_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7o3y_12712/03_2024/7o3y_12712.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7o3y_12712/03_2024/7o3y_12712.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7o3y_12712/03_2024/7o3y_12712.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7o3y_12712/03_2024/7o3y_12712_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7o3y_12712/03_2024/7o3y_12712_updated.pdb" } resolution = 3.8 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.001 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 32 5.49 5 S 480 5.16 5 C 96160 2.51 5 N 29280 2.21 5 O 32336 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "E GLU 26": "OE1" <-> "OE2" Residue "E GLU 67": "OE1" <-> "OE2" Residue "E GLU 116": "OE1" <-> "OE2" Residue "E GLU 126": "OE1" <-> "OE2" Residue "E GLU 151": "OE1" <-> "OE2" Residue "E GLU 172": "OE1" <-> "OE2" Residue "E GLU 179": "OE1" <-> "OE2" Residue "E GLU 194": "OE1" <-> "OE2" Residue "E GLU 207": "OE1" <-> "OE2" Residue "E GLU 209": "OE1" <-> "OE2" Residue "F GLU 26": "OE1" <-> "OE2" Residue "F GLU 30": "OE1" <-> "OE2" Residue "F GLU 54": "OE1" <-> "OE2" Residue "F GLU 67": "OE1" <-> "OE2" Residue "F GLU 72": "OE1" <-> "OE2" Residue "F GLU 116": "OE1" <-> "OE2" Residue "F GLU 172": "OE1" <-> "OE2" Residue "F GLU 179": "OE1" <-> "OE2" Residue "F GLU 187": "OE1" <-> "OE2" Residue "F GLU 194": "OE1" <-> "OE2" Residue "F GLU 201": "OE1" <-> "OE2" Residue "F GLU 207": "OE1" <-> "OE2" Residue "F GLU 209": "OE1" <-> "OE2" Residue "A GLU 23": "OE1" <-> "OE2" Residue "A GLU 179": "OE1" <-> "OE2" Residue "A GLU 187": "OE1" <-> "OE2" Residue "A GLU 201": "OE1" <-> "OE2" Residue "B GLU 26": "OE1" <-> "OE2" Residue "B GLU 38": "OE1" <-> "OE2" Residue "B GLU 89": "OE1" <-> "OE2" Residue "D GLU 23": "OE1" <-> "OE2" Residue "D GLU 26": "OE1" <-> "OE2" Residue "D GLU 38": "OE1" <-> "OE2" Residue "D ARG 60": "NH1" <-> "NH2" Residue "D GLU 67": "OE1" <-> "OE2" Residue "D GLU 84": "OE1" <-> "OE2" Residue "D GLU 89": "OE1" <-> "OE2" Residue "D ARG 93": "NH1" <-> "NH2" Residue "D GLU 116": "OE1" <-> "OE2" Residue "D GLU 126": "OE1" <-> "OE2" Residue "D GLU 131": "OE1" <-> "OE2" Residue "D GLU 151": "OE1" <-> "OE2" Residue "D GLU 179": "OE1" <-> "OE2" Residue "D GLU 201": "OE1" <-> "OE2" Residue "C GLU 23": "OE1" <-> "OE2" Residue "C GLU 26": "OE1" <-> "OE2" Residue "C GLU 54": "OE1" <-> "OE2" Residue "C GLU 72": "OE1" <-> "OE2" Residue "C GLU 84": "OE1" <-> "OE2" Residue "C ARG 88": "NH1" <-> "NH2" Residue "C GLU 89": "OE1" <-> "OE2" Residue "C GLU 131": "OE1" <-> "OE2" Residue "C GLU 151": "OE1" <-> "OE2" Residue "C GLU 169": "OE1" <-> "OE2" Residue "C GLU 179": "OE1" <-> "OE2" Residue "C GLU 209": "OE1" <-> "OE2" Residue "G GLU 26": "OE1" <-> "OE2" Residue "G GLU 67": "OE1" <-> "OE2" Residue "G GLU 116": "OE1" <-> "OE2" Residue "G GLU 126": "OE1" <-> "OE2" Residue "G GLU 151": "OE1" <-> "OE2" Residue "G GLU 172": "OE1" <-> "OE2" Residue "G GLU 179": "OE1" <-> "OE2" Residue "G GLU 194": "OE1" <-> "OE2" Residue "G GLU 207": "OE1" <-> "OE2" Residue "G GLU 209": "OE1" <-> "OE2" Residue "H GLU 26": "OE1" <-> "OE2" Residue "H GLU 30": "OE1" <-> "OE2" Residue "H GLU 54": "OE1" <-> "OE2" Residue "H GLU 67": "OE1" <-> "OE2" Residue "H GLU 72": "OE1" <-> "OE2" Residue "H GLU 116": "OE1" <-> "OE2" Residue "H GLU 172": "OE1" <-> "OE2" Residue "H GLU 179": "OE1" <-> "OE2" Residue "H GLU 187": "OE1" <-> "OE2" Residue "H GLU 194": "OE1" <-> "OE2" Residue "H GLU 201": "OE1" <-> "OE2" Residue "H GLU 207": "OE1" <-> "OE2" Residue "H GLU 209": "OE1" <-> "OE2" Residue "I GLU 23": "OE1" <-> "OE2" Residue "I GLU 179": "OE1" <-> "OE2" Residue "I GLU 187": "OE1" <-> "OE2" Residue "I GLU 201": "OE1" <-> "OE2" Residue "J GLU 26": "OE1" <-> "OE2" Residue "J GLU 38": "OE1" <-> "OE2" Residue "J GLU 89": "OE1" <-> "OE2" Residue "K GLU 23": "OE1" <-> "OE2" Residue "K GLU 26": "OE1" <-> "OE2" Residue "K GLU 38": "OE1" <-> "OE2" Residue "K ARG 60": "NH1" <-> "NH2" Residue "K GLU 67": "OE1" <-> "OE2" Residue "K GLU 84": "OE1" <-> "OE2" Residue "K GLU 89": "OE1" <-> "OE2" Residue "K ARG 93": "NH1" <-> "NH2" Residue "K GLU 116": "OE1" <-> "OE2" Residue "K GLU 126": "OE1" <-> "OE2" Residue "K GLU 131": "OE1" <-> "OE2" Residue "K GLU 151": "OE1" <-> "OE2" Residue "K GLU 179": "OE1" <-> "OE2" Residue "K GLU 201": "OE1" <-> "OE2" Residue "L GLU 23": "OE1" <-> "OE2" Residue "L GLU 26": "OE1" <-> "OE2" Residue "L GLU 54": "OE1" <-> "OE2" Residue "L GLU 72": "OE1" <-> "OE2" Residue "L GLU 84": "OE1" <-> "OE2" Residue "L ARG 88": "NH1" <-> "NH2" Residue "L GLU 89": "OE1" <-> "OE2" Residue "L GLU 131": "OE1" <-> "OE2" Residue "L GLU 151": "OE1" <-> "OE2" Residue "L GLU 169": "OE1" <-> "OE2" Residue "L GLU 179": "OE1" <-> "OE2" Residue "L GLU 209": "OE1" <-> "OE2" Residue "M GLU 26": "OE1" <-> "OE2" Residue "M GLU 67": "OE1" <-> "OE2" Residue "M GLU 116": "OE1" <-> "OE2" Residue "M GLU 126": "OE1" <-> "OE2" Residue "M GLU 151": "OE1" <-> "OE2" Residue "M GLU 172": "OE1" <-> "OE2" Residue "M GLU 179": "OE1" <-> "OE2" Residue "M GLU 194": "OE1" <-> "OE2" Residue "M GLU 207": "OE1" <-> "OE2" Residue "M GLU 209": "OE1" <-> "OE2" Residue "N GLU 26": "OE1" <-> "OE2" Residue "N GLU 30": "OE1" <-> "OE2" Residue "N GLU 54": "OE1" <-> "OE2" Residue "N GLU 67": "OE1" <-> "OE2" Residue "N GLU 72": "OE1" <-> "OE2" Residue "N GLU 116": "OE1" <-> "OE2" Residue "N GLU 172": "OE1" <-> "OE2" Residue "N GLU 179": "OE1" <-> "OE2" Residue "N GLU 187": "OE1" <-> "OE2" Residue "N GLU 194": "OE1" <-> "OE2" Residue "N GLU 201": "OE1" <-> "OE2" Residue "N GLU 207": "OE1" <-> "OE2" Residue "N GLU 209": "OE1" <-> "OE2" Residue "O GLU 23": "OE1" <-> "OE2" Residue "O GLU 179": "OE1" <-> "OE2" Residue "O GLU 187": "OE1" <-> "OE2" Residue "O GLU 201": "OE1" <-> "OE2" Residue "P GLU 26": "OE1" <-> "OE2" Residue "P GLU 38": "OE1" <-> "OE2" Residue "P GLU 89": "OE1" <-> "OE2" Residue "Q GLU 23": "OE1" <-> "OE2" Residue "Q GLU 26": "OE1" <-> "OE2" Residue "Q GLU 38": "OE1" <-> "OE2" Residue "Q ARG 60": "NH1" <-> "NH2" Residue "Q GLU 67": "OE1" <-> "OE2" Residue "Q GLU 84": "OE1" <-> "OE2" Residue "Q GLU 89": "OE1" <-> "OE2" Residue "Q ARG 93": "NH1" <-> "NH2" Residue "Q GLU 116": "OE1" <-> "OE2" Residue "Q GLU 126": "OE1" <-> "OE2" Residue "Q GLU 131": "OE1" <-> "OE2" Residue "Q GLU 151": "OE1" <-> "OE2" Residue "Q GLU 179": "OE1" <-> "OE2" Residue "Q GLU 201": "OE1" <-> "OE2" Residue "R GLU 23": "OE1" <-> "OE2" Residue "R GLU 26": "OE1" <-> "OE2" Residue "R GLU 54": "OE1" <-> "OE2" Residue "R GLU 72": "OE1" <-> "OE2" Residue "R GLU 84": "OE1" <-> "OE2" Residue "R ARG 88": "NH1" <-> "NH2" Residue "R GLU 89": "OE1" <-> "OE2" Residue "R GLU 131": "OE1" <-> "OE2" Residue "R GLU 151": "OE1" <-> "OE2" Residue "R GLU 169": "OE1" <-> "OE2" Residue "R GLU 179": "OE1" <-> "OE2" Residue "R GLU 209": "OE1" <-> "OE2" Residue "S GLU 26": "OE1" <-> "OE2" Residue "S GLU 67": "OE1" <-> "OE2" Residue "S GLU 116": "OE1" <-> "OE2" Residue "S GLU 126": "OE1" <-> "OE2" Residue "S GLU 151": "OE1" <-> "OE2" Residue "S GLU 172": "OE1" <-> "OE2" Residue "S GLU 179": "OE1" <-> "OE2" Residue "S GLU 194": "OE1" <-> "OE2" Residue "S GLU 207": "OE1" <-> "OE2" Residue "S GLU 209": "OE1" <-> "OE2" Residue "T GLU 26": "OE1" <-> "OE2" Residue "T GLU 30": "OE1" <-> "OE2" Residue "T GLU 54": "OE1" <-> "OE2" Residue "T GLU 67": "OE1" <-> "OE2" Residue "T GLU 72": "OE1" <-> "OE2" Residue "T GLU 116": "OE1" <-> "OE2" Residue "T GLU 172": "OE1" <-> "OE2" Residue "T GLU 179": "OE1" <-> "OE2" Residue "T GLU 187": "OE1" <-> "OE2" Residue "T GLU 194": "OE1" <-> "OE2" Residue "T GLU 201": "OE1" <-> "OE2" Residue "T GLU 207": "OE1" <-> "OE2" Residue "T GLU 209": "OE1" <-> "OE2" Residue "U GLU 23": "OE1" <-> "OE2" Residue "U GLU 179": "OE1" <-> "OE2" Residue "U GLU 187": "OE1" <-> "OE2" Residue "U GLU 201": "OE1" <-> "OE2" Residue "V GLU 26": "OE1" <-> "OE2" Residue "V GLU 38": "OE1" <-> "OE2" Residue "V GLU 89": "OE1" <-> "OE2" Residue "W GLU 23": "OE1" <-> "OE2" Residue "W GLU 26": "OE1" <-> "OE2" Residue "W GLU 38": "OE1" <-> "OE2" Residue "W ARG 60": "NH1" <-> "NH2" Residue "W GLU 67": "OE1" <-> "OE2" Residue "W GLU 84": "OE1" <-> "OE2" Residue "W GLU 89": "OE1" <-> "OE2" Residue "W ARG 93": "NH1" <-> "NH2" Residue "W GLU 116": "OE1" <-> "OE2" Residue "W GLU 126": "OE1" <-> "OE2" Residue "W GLU 131": "OE1" <-> "OE2" Residue "W GLU 151": "OE1" <-> "OE2" Residue "W GLU 179": "OE1" <-> "OE2" Residue "W GLU 201": "OE1" <-> "OE2" Residue "X GLU 23": "OE1" <-> "OE2" Residue "X GLU 26": "OE1" <-> "OE2" Residue "X GLU 54": "OE1" <-> "OE2" Residue "X GLU 72": "OE1" <-> "OE2" Residue "X GLU 84": "OE1" <-> "OE2" Residue "X ARG 88": "NH1" <-> "NH2" Residue "X GLU 89": "OE1" <-> "OE2" Residue "X GLU 131": "OE1" <-> "OE2" Residue "X GLU 151": "OE1" <-> "OE2" Residue "X GLU 169": "OE1" <-> "OE2" Residue "X GLU 179": "OE1" <-> "OE2" Residue "X GLU 209": "OE1" <-> "OE2" Residue "Y GLU 26": "OE1" <-> "OE2" Residue "Y GLU 67": "OE1" <-> "OE2" Residue "Y GLU 116": "OE1" <-> "OE2" Residue "Y GLU 126": "OE1" <-> "OE2" Residue "Y GLU 151": "OE1" <-> "OE2" Residue "Y GLU 172": "OE1" <-> "OE2" Residue "Y GLU 179": "OE1" <-> "OE2" Residue "Y GLU 194": "OE1" <-> "OE2" Residue "Y GLU 207": "OE1" <-> "OE2" Residue "Y GLU 209": "OE1" <-> "OE2" Residue "Z GLU 26": "OE1" <-> "OE2" Residue "Z GLU 30": "OE1" <-> "OE2" Residue "Z GLU 54": "OE1" <-> "OE2" Residue "Z GLU 67": "OE1" <-> "OE2" Residue "Z GLU 72": "OE1" <-> "OE2" Residue "Z GLU 116": "OE1" <-> "OE2" Residue "Z GLU 172": "OE1" <-> "OE2" Residue "Z GLU 179": "OE1" <-> "OE2" Residue "Z GLU 187": "OE1" <-> "OE2" Residue "Z GLU 194": "OE1" <-> "OE2" Residue "Z GLU 201": "OE1" <-> "OE2" Residue "Z GLU 207": "OE1" <-> "OE2" Residue "Z GLU 209": "OE1" <-> "OE2" Residue "0 GLU 23": "OE1" <-> "OE2" Residue "0 GLU 179": "OE1" <-> "OE2" Residue "0 GLU 187": "OE1" <-> "OE2" Residue "0 GLU 201": "OE1" <-> "OE2" Residue "1 GLU 26": "OE1" <-> "OE2" Residue "1 GLU 38": "OE1" <-> "OE2" Residue "1 GLU 89": "OE1" <-> "OE2" Residue "2 GLU 23": "OE1" <-> "OE2" Residue "2 GLU 26": "OE1" <-> "OE2" Residue "2 GLU 38": "OE1" <-> "OE2" Residue "2 ARG 60": "NH1" <-> "NH2" Residue "2 GLU 67": "OE1" <-> "OE2" Residue "2 GLU 84": "OE1" <-> "OE2" Residue "2 GLU 89": "OE1" <-> "OE2" Residue "2 ARG 93": "NH1" <-> "NH2" Residue "2 GLU 116": "OE1" <-> "OE2" Residue "2 GLU 126": "OE1" <-> "OE2" Residue "2 GLU 131": "OE1" <-> "OE2" Residue "2 GLU 151": "OE1" <-> "OE2" Residue "2 GLU 179": "OE1" <-> "OE2" Residue "2 GLU 201": "OE1" <-> "OE2" Residue "3 GLU 23": "OE1" <-> "OE2" Residue "3 GLU 26": "OE1" <-> "OE2" Residue "3 GLU 54": "OE1" <-> "OE2" Residue "3 GLU 72": "OE1" <-> "OE2" Residue "3 GLU 84": "OE1" <-> "OE2" Residue "3 ARG 88": "NH1" <-> "NH2" Residue "3 GLU 89": "OE1" <-> "OE2" Residue "3 GLU 131": "OE1" <-> "OE2" Residue "3 GLU 151": "OE1" <-> "OE2" Residue "3 GLU 169": "OE1" <-> "OE2" Residue "3 GLU 179": "OE1" <-> "OE2" Residue "3 GLU 209": "OE1" <-> "OE2" Residue "4 GLU 26": "OE1" <-> "OE2" Residue "4 GLU 67": "OE1" <-> "OE2" Residue "4 GLU 116": "OE1" <-> "OE2" Residue "4 GLU 126": "OE1" <-> "OE2" Residue "4 GLU 151": "OE1" <-> "OE2" Residue "4 GLU 172": "OE1" <-> "OE2" Residue "4 GLU 179": "OE1" <-> "OE2" Residue "4 GLU 194": "OE1" <-> "OE2" Residue "4 GLU 207": "OE1" <-> "OE2" Residue "4 GLU 209": "OE1" <-> "OE2" Residue "5 GLU 26": "OE1" <-> "OE2" Residue "5 GLU 30": "OE1" <-> "OE2" Residue "5 GLU 54": "OE1" <-> "OE2" Residue "5 GLU 67": "OE1" <-> "OE2" Residue "5 GLU 72": "OE1" <-> "OE2" Residue "5 GLU 116": "OE1" <-> "OE2" Residue "5 GLU 172": "OE1" <-> "OE2" Residue "5 GLU 179": "OE1" <-> "OE2" Residue "5 GLU 187": "OE1" <-> "OE2" Residue "5 GLU 194": "OE1" <-> "OE2" Residue "5 GLU 201": "OE1" <-> "OE2" Residue "5 GLU 207": "OE1" <-> "OE2" Residue "5 GLU 209": "OE1" <-> "OE2" Residue "6 GLU 23": "OE1" <-> "OE2" Residue "6 GLU 179": "OE1" <-> "OE2" Residue "6 GLU 187": "OE1" <-> "OE2" Residue "6 GLU 201": "OE1" <-> "OE2" Residue "7 GLU 26": "OE1" <-> "OE2" Residue "7 GLU 38": "OE1" <-> "OE2" Residue "7 GLU 89": "OE1" <-> "OE2" Residue "8 GLU 23": "OE1" <-> "OE2" Residue "8 GLU 26": "OE1" <-> "OE2" Residue "8 GLU 38": "OE1" <-> "OE2" Residue "8 ARG 60": "NH1" <-> "NH2" Residue "8 GLU 67": "OE1" <-> "OE2" Residue "8 GLU 84": "OE1" <-> "OE2" Residue "8 GLU 89": "OE1" <-> "OE2" Residue "8 ARG 93": "NH1" <-> "NH2" Residue "8 GLU 116": "OE1" <-> "OE2" Residue "8 GLU 126": "OE1" <-> "OE2" Residue "8 GLU 131": "OE1" <-> "OE2" Residue "8 GLU 151": "OE1" <-> "OE2" Residue "8 GLU 179": "OE1" <-> "OE2" Residue "8 GLU 201": "OE1" <-> "OE2" Residue "9 GLU 23": "OE1" <-> "OE2" Residue "9 GLU 26": "OE1" <-> "OE2" Residue "9 GLU 54": "OE1" <-> "OE2" Residue "9 GLU 72": "OE1" <-> "OE2" Residue "9 GLU 84": "OE1" <-> "OE2" Residue "9 ARG 88": "NH1" <-> "NH2" Residue "9 GLU 89": "OE1" <-> "OE2" Residue "9 GLU 131": "OE1" <-> "OE2" Residue "9 GLU 151": "OE1" <-> "OE2" Residue "9 GLU 169": "OE1" <-> "OE2" Residue "9 GLU 179": "OE1" <-> "OE2" Residue "9 GLU 209": "OE1" <-> "OE2" Residue "a GLU 26": "OE1" <-> "OE2" Residue "a GLU 67": "OE1" <-> "OE2" Residue "a GLU 116": "OE1" <-> "OE2" Residue "a GLU 126": "OE1" <-> "OE2" Residue "a GLU 151": "OE1" <-> "OE2" Residue "a GLU 172": "OE1" <-> "OE2" Residue "a GLU 179": "OE1" <-> "OE2" Residue "a GLU 194": "OE1" <-> "OE2" Residue "a GLU 207": "OE1" <-> "OE2" Residue "a GLU 209": "OE1" <-> "OE2" Residue "b GLU 26": "OE1" <-> "OE2" Residue "b GLU 30": "OE1" <-> "OE2" Residue "b GLU 54": "OE1" <-> "OE2" Residue "b GLU 67": "OE1" <-> "OE2" Residue "b GLU 72": "OE1" <-> "OE2" Residue "b GLU 116": "OE1" <-> "OE2" Residue "b GLU 172": "OE1" <-> "OE2" Residue "b GLU 179": "OE1" <-> "OE2" Residue "b GLU 187": "OE1" <-> "OE2" Residue "b GLU 194": "OE1" <-> "OE2" Residue "b GLU 201": "OE1" <-> "OE2" Residue "b GLU 207": "OE1" <-> "OE2" Residue "b GLU 209": "OE1" <-> "OE2" Residue "c GLU 23": "OE1" <-> "OE2" Residue "c GLU 179": "OE1" <-> "OE2" Residue "c GLU 187": "OE1" <-> "OE2" Residue "c GLU 201": "OE1" <-> "OE2" Residue "d GLU 26": "OE1" <-> "OE2" Residue "d GLU 38": "OE1" <-> "OE2" Residue "d GLU 89": "OE1" <-> "OE2" Residue "e GLU 23": "OE1" <-> "OE2" Residue "e GLU 26": "OE1" <-> "OE2" Residue "e GLU 38": "OE1" <-> "OE2" Residue "e ARG 60": "NH1" <-> "NH2" Residue "e GLU 67": "OE1" <-> "OE2" Residue "e GLU 84": "OE1" <-> "OE2" Residue "e GLU 89": "OE1" <-> "OE2" Residue "e ARG 93": "NH1" <-> "NH2" Residue "e GLU 116": "OE1" <-> "OE2" Residue "e GLU 126": "OE1" <-> "OE2" Residue "e GLU 131": "OE1" <-> "OE2" Residue "e GLU 151": "OE1" <-> "OE2" Residue "e GLU 179": "OE1" <-> "OE2" Residue "e GLU 201": "OE1" <-> "OE2" Residue "f GLU 23": "OE1" <-> "OE2" Residue "f GLU 26": "OE1" <-> "OE2" Residue "f GLU 54": "OE1" <-> "OE2" Residue "f GLU 72": "OE1" <-> "OE2" Residue "f GLU 84": "OE1" <-> "OE2" Residue "f ARG 88": "NH1" <-> "NH2" Residue "f GLU 89": "OE1" <-> "OE2" Residue "f GLU 131": "OE1" <-> "OE2" Residue "f GLU 151": "OE1" <-> "OE2" Residue "f GLU 169": "OE1" <-> "OE2" Residue "f GLU 179": "OE1" <-> "OE2" Residue "f GLU 209": "OE1" <-> "OE2" Residue "g GLU 26": "OE1" <-> "OE2" Residue "g GLU 67": "OE1" <-> "OE2" Residue "g GLU 116": "OE1" <-> "OE2" Residue "g GLU 126": "OE1" <-> "OE2" Residue "g GLU 151": "OE1" <-> "OE2" Residue "g GLU 172": "OE1" <-> "OE2" Residue "g GLU 179": "OE1" <-> "OE2" Residue "g GLU 194": "OE1" <-> "OE2" Residue "g GLU 207": "OE1" <-> "OE2" Residue "g GLU 209": "OE1" <-> "OE2" Residue "h GLU 26": "OE1" <-> "OE2" Residue "h GLU 30": "OE1" <-> "OE2" Residue "h GLU 54": "OE1" <-> "OE2" Residue "h GLU 67": "OE1" <-> "OE2" Residue "h GLU 72": "OE1" <-> "OE2" Residue "h GLU 116": "OE1" <-> "OE2" Residue "h GLU 172": "OE1" <-> "OE2" Residue "h GLU 179": "OE1" <-> "OE2" Residue "h GLU 187": "OE1" <-> "OE2" Residue "h GLU 194": "OE1" <-> "OE2" Residue "h GLU 201": "OE1" <-> "OE2" Residue "h GLU 207": "OE1" <-> "OE2" Residue "h GLU 209": "OE1" <-> "OE2" Residue "i GLU 23": "OE1" <-> "OE2" Residue "i GLU 179": "OE1" <-> "OE2" Residue "i GLU 187": "OE1" <-> "OE2" Residue "i GLU 201": "OE1" <-> "OE2" Residue "j GLU 26": "OE1" <-> "OE2" Residue "j GLU 38": "OE1" <-> "OE2" Residue "j GLU 89": "OE1" <-> "OE2" Residue "k GLU 23": "OE1" <-> "OE2" Residue "k GLU 26": "OE1" <-> "OE2" Residue "k GLU 38": "OE1" <-> "OE2" Residue "k ARG 60": "NH1" <-> "NH2" Residue "k GLU 67": "OE1" <-> "OE2" Residue "k GLU 84": "OE1" <-> "OE2" Residue "k GLU 89": "OE1" <-> "OE2" Residue "k ARG 93": "NH1" <-> "NH2" Residue "k GLU 116": "OE1" <-> "OE2" Residue "k GLU 126": "OE1" <-> "OE2" Residue "k GLU 131": "OE1" <-> "OE2" Residue "k GLU 151": "OE1" <-> "OE2" Residue "k GLU 179": "OE1" <-> "OE2" Residue "k GLU 201": "OE1" <-> "OE2" Residue "l GLU 23": "OE1" <-> "OE2" Residue "l GLU 26": "OE1" <-> "OE2" Residue "l GLU 54": "OE1" <-> "OE2" Residue "l GLU 72": "OE1" <-> "OE2" Residue "l GLU 84": "OE1" <-> "OE2" Residue "l ARG 88": "NH1" <-> "NH2" Residue "l GLU 89": "OE1" <-> "OE2" Residue "l GLU 131": "OE1" <-> "OE2" Residue "l GLU 151": "OE1" <-> "OE2" Residue "l GLU 169": "OE1" <-> "OE2" Residue "l GLU 179": "OE1" <-> "OE2" Residue "l GLU 209": "OE1" <-> "OE2" Residue "m GLU 26": "OE1" <-> "OE2" Residue "m GLU 67": "OE1" <-> "OE2" Residue "m GLU 116": "OE1" <-> "OE2" Residue "m GLU 126": "OE1" <-> "OE2" Residue "m GLU 151": "OE1" <-> "OE2" Residue "m GLU 172": "OE1" <-> "OE2" Residue "m GLU 179": "OE1" <-> "OE2" Residue "m GLU 194": "OE1" <-> "OE2" Residue "m GLU 207": "OE1" <-> "OE2" Residue "m GLU 209": "OE1" <-> "OE2" Residue "n GLU 26": "OE1" <-> "OE2" Residue "n GLU 30": "OE1" <-> "OE2" Residue "n GLU 54": "OE1" <-> "OE2" Residue "n GLU 67": "OE1" <-> "OE2" Residue "n GLU 72": "OE1" <-> "OE2" Residue "n GLU 116": "OE1" <-> "OE2" Residue "n GLU 172": "OE1" <-> "OE2" Residue "n GLU 179": "OE1" <-> "OE2" Residue "n GLU 187": "OE1" <-> "OE2" Residue "n GLU 194": "OE1" <-> "OE2" Residue "n GLU 201": "OE1" <-> "OE2" Residue "n GLU 207": "OE1" <-> "OE2" Residue "n GLU 209": "OE1" <-> "OE2" Residue "o GLU 23": "OE1" <-> "OE2" Residue "o GLU 179": "OE1" <-> "OE2" Residue "o GLU 187": "OE1" <-> "OE2" Residue "o GLU 201": "OE1" <-> "OE2" Residue "p GLU 26": "OE1" <-> "OE2" Residue "p GLU 38": "OE1" <-> "OE2" Residue "p GLU 89": "OE1" <-> "OE2" Residue "q GLU 23": "OE1" <-> "OE2" Residue "q GLU 26": "OE1" <-> "OE2" Residue "q GLU 38": "OE1" <-> "OE2" Residue "q ARG 60": "NH1" <-> "NH2" Residue "q GLU 67": "OE1" <-> "OE2" Residue "q GLU 84": "OE1" <-> "OE2" Residue "q GLU 89": "OE1" <-> "OE2" Residue "q ARG 93": "NH1" <-> "NH2" Residue "q GLU 116": "OE1" <-> "OE2" Residue "q GLU 126": "OE1" <-> "OE2" Residue "q GLU 131": "OE1" <-> "OE2" Residue "q GLU 151": "OE1" <-> "OE2" Residue "q GLU 179": "OE1" <-> "OE2" Residue "q GLU 201": "OE1" <-> "OE2" Residue "r GLU 23": "OE1" <-> "OE2" Residue "r GLU 26": "OE1" <-> "OE2" Residue "r GLU 54": "OE1" <-> "OE2" Residue "r GLU 72": "OE1" <-> "OE2" Residue "r GLU 84": "OE1" <-> "OE2" Residue "r ARG 88": "NH1" <-> "NH2" Residue "r GLU 89": "OE1" <-> "OE2" Residue "r GLU 131": "OE1" <-> "OE2" Residue "r GLU 151": "OE1" <-> "OE2" Residue "r GLU 169": "OE1" <-> "OE2" Residue "r GLU 179": "OE1" <-> "OE2" Residue "r GLU 209": "OE1" <-> "OE2" Residue "s GLU 26": "OE1" <-> "OE2" Residue "s GLU 67": "OE1" <-> "OE2" Residue "s GLU 116": "OE1" <-> "OE2" Residue "s GLU 126": "OE1" <-> "OE2" Residue "s GLU 151": "OE1" <-> "OE2" Residue "s GLU 172": "OE1" <-> "OE2" Residue "s GLU 179": "OE1" <-> "OE2" Residue "s GLU 194": "OE1" <-> "OE2" Residue "s GLU 207": "OE1" <-> "OE2" Residue "s GLU 209": "OE1" <-> "OE2" Residue "t GLU 26": "OE1" <-> "OE2" Residue "t GLU 30": "OE1" <-> "OE2" Residue "t GLU 54": "OE1" <-> "OE2" Residue "t GLU 67": "OE1" <-> "OE2" Residue "t GLU 72": "OE1" <-> "OE2" Residue "t GLU 116": "OE1" <-> "OE2" Residue "t GLU 172": "OE1" <-> "OE2" Residue "t GLU 179": "OE1" <-> "OE2" Residue "t GLU 187": "OE1" <-> "OE2" Residue "t GLU 194": "OE1" <-> "OE2" Residue "t GLU 201": "OE1" <-> "OE2" Residue "t GLU 207": "OE1" <-> "OE2" Residue "t GLU 209": "OE1" <-> "OE2" Residue "u GLU 23": "OE1" <-> "OE2" Residue "u GLU 179": "OE1" <-> "OE2" Residue "u GLU 187": "OE1" <-> "OE2" Residue "u GLU 201": "OE1" <-> "OE2" Residue "v GLU 26": "OE1" <-> "OE2" Residue "v GLU 38": "OE1" <-> "OE2" Residue "v GLU 89": "OE1" <-> "OE2" Residue "w GLU 23": "OE1" <-> "OE2" Residue "w GLU 26": "OE1" <-> "OE2" Residue "w GLU 38": "OE1" <-> "OE2" Residue "w ARG 60": "NH1" <-> "NH2" Residue "w GLU 67": "OE1" <-> "OE2" Residue "w GLU 84": "OE1" <-> "OE2" Residue "w GLU 89": "OE1" <-> "OE2" Residue "w ARG 93": "NH1" <-> "NH2" Residue "w GLU 116": "OE1" <-> "OE2" Residue "w GLU 126": "OE1" <-> "OE2" Residue "w GLU 131": "OE1" <-> "OE2" Residue "w GLU 151": "OE1" <-> "OE2" Residue "w GLU 179": "OE1" <-> "OE2" Residue "w GLU 201": "OE1" <-> "OE2" Residue "x GLU 23": "OE1" <-> "OE2" Residue "x GLU 26": "OE1" <-> "OE2" Residue "x GLU 54": "OE1" <-> "OE2" Residue "x GLU 72": "OE1" <-> "OE2" Residue "x GLU 84": "OE1" <-> "OE2" Residue "x ARG 88": "NH1" <-> "NH2" Residue "x GLU 89": "OE1" <-> "OE2" Residue "x GLU 131": "OE1" <-> "OE2" Residue "x GLU 151": "OE1" <-> "OE2" Residue "x GLU 169": "OE1" <-> "OE2" Residue "x GLU 179": "OE1" <-> "OE2" Residue "x GLU 209": "OE1" <-> "OE2" Residue "y GLU 26": "OE1" <-> "OE2" Residue "y GLU 67": "OE1" <-> "OE2" Residue "y GLU 116": "OE1" <-> "OE2" Residue "y GLU 126": "OE1" <-> "OE2" Residue "y GLU 151": "OE1" <-> "OE2" Residue "y GLU 172": "OE1" <-> "OE2" Residue "y GLU 179": "OE1" <-> "OE2" Residue "y GLU 194": "OE1" <-> "OE2" Residue "y GLU 207": "OE1" <-> "OE2" Residue "y GLU 209": "OE1" <-> "OE2" Residue "z GLU 26": "OE1" <-> "OE2" Residue "z GLU 30": "OE1" <-> "OE2" Residue "z GLU 54": "OE1" <-> "OE2" Residue "z GLU 67": "OE1" <-> "OE2" Residue "z GLU 72": "OE1" <-> "OE2" Residue "z GLU 116": "OE1" <-> "OE2" Residue "z GLU 172": "OE1" <-> "OE2" Residue "z GLU 179": "OE1" <-> "OE2" Residue "z GLU 187": "OE1" <-> "OE2" Residue "z GLU 194": "OE1" <-> "OE2" Residue "z GLU 201": "OE1" <-> "OE2" Residue "z GLU 207": "OE1" <-> "OE2" Residue "z GLU 209": "OE1" <-> "OE2" Residue "AA GLU 23": "OE1" <-> "OE2" Residue "AA GLU 179": "OE1" <-> "OE2" Residue "AA GLU 187": "OE1" <-> "OE2" Residue "AA GLU 201": "OE1" <-> "OE2" Residue "AB GLU 26": "OE1" <-> "OE2" Residue "AB GLU 38": "OE1" <-> "OE2" Residue "AB GLU 89": "OE1" <-> "OE2" Residue "AC GLU 23": "OE1" <-> "OE2" Residue "AC GLU 26": "OE1" <-> "OE2" Residue "AC GLU 38": "OE1" <-> "OE2" Residue "AC ARG 60": "NH1" <-> "NH2" Residue "AC GLU 67": "OE1" <-> "OE2" Residue "AC GLU 84": "OE1" <-> "OE2" Residue "AC GLU 89": "OE1" <-> "OE2" Residue "AC ARG 93": "NH1" <-> "NH2" Residue "AC GLU 116": "OE1" <-> "OE2" Residue "AC GLU 126": "OE1" <-> "OE2" Residue "AC GLU 131": "OE1" <-> "OE2" Residue "AC GLU 151": "OE1" <-> "OE2" Residue "AC GLU 179": "OE1" <-> "OE2" Residue "AC GLU 201": "OE1" <-> "OE2" Residue "AD GLU 23": "OE1" <-> "OE2" Residue "AD GLU 26": "OE1" <-> "OE2" Residue "AD GLU 54": "OE1" <-> "OE2" Residue "AD GLU 72": "OE1" <-> "OE2" Residue "AD GLU 84": "OE1" <-> "OE2" Residue "AD ARG 88": "NH1" <-> "NH2" Residue "AD GLU 89": "OE1" <-> "OE2" Residue "AD GLU 131": "OE1" <-> "OE2" Residue "AD GLU 151": "OE1" <-> "OE2" Residue "AD GLU 169": "OE1" <-> "OE2" Residue "AD GLU 179": "OE1" <-> "OE2" Residue "AD GLU 209": "OE1" <-> "OE2" Residue "AE GLU 26": "OE1" <-> "OE2" Residue "AE GLU 67": "OE1" <-> "OE2" Residue "AE GLU 116": "OE1" <-> "OE2" Residue "AE GLU 126": "OE1" <-> "OE2" Residue "AE GLU 151": "OE1" <-> "OE2" Residue "AE GLU 172": "OE1" <-> "OE2" Residue "AE GLU 179": "OE1" <-> "OE2" Residue "AE GLU 194": "OE1" <-> "OE2" Residue "AE GLU 207": "OE1" <-> "OE2" Residue "AE GLU 209": "OE1" <-> "OE2" Residue "AF GLU 26": "OE1" <-> "OE2" Residue "AF GLU 30": "OE1" <-> "OE2" Residue "AF GLU 54": "OE1" <-> "OE2" Residue "AF GLU 67": "OE1" <-> "OE2" Residue "AF GLU 72": "OE1" <-> "OE2" Residue "AF GLU 116": "OE1" <-> "OE2" Residue "AF GLU 172": "OE1" <-> "OE2" Residue "AF GLU 179": "OE1" <-> "OE2" Residue "AF GLU 187": "OE1" <-> "OE2" Residue "AF GLU 194": "OE1" <-> "OE2" Residue "AF GLU 201": "OE1" <-> "OE2" Residue "AF GLU 207": "OE1" <-> "OE2" Residue "AF GLU 209": "OE1" <-> "OE2" Residue "AG GLU 23": "OE1" <-> "OE2" Residue "AG GLU 179": "OE1" <-> "OE2" Residue "AG GLU 187": "OE1" <-> "OE2" Residue "AG GLU 201": "OE1" <-> "OE2" Residue "AH GLU 26": "OE1" <-> "OE2" Residue "AH GLU 38": "OE1" <-> "OE2" Residue "AH GLU 89": "OE1" <-> "OE2" Residue "AI GLU 23": "OE1" <-> "OE2" Residue "AI GLU 26": "OE1" <-> "OE2" Residue "AI GLU 38": "OE1" <-> "OE2" Residue "AI ARG 60": "NH1" <-> "NH2" Residue "AI GLU 67": "OE1" <-> "OE2" Residue "AI GLU 84": "OE1" <-> "OE2" Residue "AI GLU 89": "OE1" <-> "OE2" Residue "AI ARG 93": "NH1" <-> "NH2" Residue "AI GLU 116": "OE1" <-> "OE2" Residue "AI GLU 126": "OE1" <-> "OE2" Residue "AI GLU 131": "OE1" <-> "OE2" Residue "AI GLU 151": "OE1" <-> "OE2" Residue "AI GLU 179": "OE1" <-> "OE2" Residue "AI GLU 201": "OE1" <-> "OE2" Residue "AJ GLU 23": "OE1" <-> "OE2" Residue "AJ GLU 26": "OE1" <-> "OE2" Residue "AJ GLU 54": "OE1" <-> "OE2" Residue "AJ GLU 72": "OE1" <-> "OE2" Residue "AJ GLU 84": "OE1" <-> "OE2" Residue "AJ ARG 88": "NH1" <-> "NH2" Residue "AJ GLU 89": "OE1" <-> "OE2" Residue "AJ GLU 131": "OE1" <-> "OE2" Residue "AJ GLU 151": "OE1" <-> "OE2" Residue "AJ GLU 169": "OE1" <-> "OE2" Residue "AJ GLU 179": "OE1" <-> "OE2" Residue "AJ GLU 209": "OE1" <-> "OE2" Residue "AK GLU 26": "OE1" <-> "OE2" Residue "AK GLU 67": "OE1" <-> "OE2" Residue "AK GLU 116": "OE1" <-> "OE2" Residue "AK GLU 126": "OE1" <-> "OE2" Residue "AK GLU 151": "OE1" <-> "OE2" Residue "AK GLU 172": "OE1" <-> "OE2" Residue "AK GLU 179": "OE1" <-> "OE2" Residue "AK GLU 194": "OE1" <-> "OE2" Residue "AK GLU 207": "OE1" <-> "OE2" Residue "AK GLU 209": "OE1" <-> "OE2" Residue "AL GLU 26": "OE1" <-> "OE2" Residue "AL GLU 30": "OE1" <-> "OE2" Residue "AL GLU 54": "OE1" <-> "OE2" Residue "AL GLU 67": "OE1" <-> "OE2" Residue "AL GLU 72": "OE1" <-> "OE2" Residue "AL GLU 116": "OE1" <-> "OE2" Residue "AL GLU 172": "OE1" <-> "OE2" Residue "AL GLU 179": "OE1" <-> "OE2" Residue "AL GLU 187": "OE1" <-> "OE2" Residue "AL GLU 194": "OE1" <-> "OE2" Residue "AL GLU 201": "OE1" <-> "OE2" Residue "AL GLU 207": "OE1" <-> "OE2" Residue "AL GLU 209": "OE1" <-> "OE2" Residue "AM GLU 23": "OE1" <-> "OE2" Residue "AM GLU 179": "OE1" <-> "OE2" Residue "AM GLU 187": "OE1" <-> "OE2" Residue "AM GLU 201": "OE1" <-> "OE2" Residue "AN GLU 26": "OE1" <-> "OE2" Residue "AN GLU 38": "OE1" <-> "OE2" Residue "AN GLU 89": "OE1" <-> "OE2" Residue "AO GLU 23": "OE1" <-> "OE2" Residue "AO GLU 26": "OE1" <-> "OE2" Residue "AO GLU 38": "OE1" <-> "OE2" Residue "AO ARG 60": "NH1" <-> "NH2" Residue "AO GLU 67": "OE1" <-> "OE2" Residue "AO GLU 84": "OE1" <-> "OE2" Residue "AO GLU 89": "OE1" <-> "OE2" Residue "AO ARG 93": "NH1" <-> "NH2" Residue "AO GLU 116": "OE1" <-> "OE2" Residue "AO GLU 126": "OE1" <-> "OE2" Residue "AO GLU 131": "OE1" <-> "OE2" Residue "AO GLU 151": "OE1" <-> "OE2" Residue "AO GLU 179": "OE1" <-> "OE2" Residue "AO GLU 201": "OE1" <-> "OE2" Residue "AP GLU 23": "OE1" <-> "OE2" Residue "AP GLU 26": "OE1" <-> "OE2" Residue "AP GLU 54": "OE1" <-> "OE2" Residue "AP GLU 72": "OE1" <-> "OE2" Residue "AP GLU 84": "OE1" <-> "OE2" Residue "AP ARG 88": "NH1" <-> "NH2" Residue "AP GLU 89": "OE1" <-> "OE2" Residue "AP GLU 131": "OE1" <-> "OE2" Residue "AP GLU 151": "OE1" <-> "OE2" Residue "AP GLU 169": "OE1" <-> "OE2" Residue "AP GLU 179": "OE1" <-> "OE2" Residue "AP GLU 209": "OE1" <-> "OE2" Residue "AQ GLU 26": "OE1" <-> "OE2" Residue "AQ GLU 67": "OE1" <-> "OE2" Residue "AQ GLU 116": "OE1" <-> "OE2" Residue "AQ GLU 126": "OE1" <-> "OE2" Residue "AQ GLU 151": "OE1" <-> "OE2" Residue "AQ GLU 172": "OE1" <-> "OE2" Residue "AQ GLU 179": "OE1" <-> "OE2" Residue "AQ GLU 194": "OE1" <-> "OE2" Residue "AQ GLU 207": "OE1" <-> "OE2" Residue "AQ GLU 209": "OE1" <-> "OE2" Residue "AR GLU 26": "OE1" <-> "OE2" Residue "AR GLU 30": "OE1" <-> "OE2" Residue "AR GLU 54": "OE1" <-> "OE2" Residue "AR GLU 67": "OE1" <-> "OE2" Residue "AR GLU 72": "OE1" <-> "OE2" Residue "AR GLU 116": "OE1" <-> "OE2" Residue "AR GLU 172": "OE1" <-> "OE2" Residue "AR GLU 179": "OE1" <-> "OE2" Residue "AR GLU 187": "OE1" <-> "OE2" Residue "AR GLU 194": "OE1" <-> "OE2" Residue "AR GLU 201": "OE1" <-> "OE2" Residue "AR GLU 207": "OE1" <-> "OE2" Residue "AR GLU 209": "OE1" <-> "OE2" Residue "AS GLU 23": "OE1" <-> "OE2" Residue "AS GLU 179": "OE1" <-> "OE2" Residue "AS GLU 187": "OE1" <-> "OE2" Residue "AS GLU 201": "OE1" <-> "OE2" Residue "AT GLU 26": "OE1" <-> "OE2" Residue "AT GLU 38": "OE1" <-> "OE2" Residue "AT GLU 89": "OE1" <-> "OE2" Residue "AU GLU 23": "OE1" <-> "OE2" Residue "AU GLU 26": "OE1" <-> "OE2" Residue "AU GLU 38": "OE1" <-> "OE2" Residue "AU ARG 60": "NH1" <-> "NH2" Residue "AU GLU 67": "OE1" <-> "OE2" Residue "AU GLU 84": "OE1" <-> "OE2" Residue "AU GLU 89": "OE1" <-> "OE2" Residue "AU ARG 93": "NH1" <-> "NH2" Residue "AU GLU 116": "OE1" <-> "OE2" Residue "AU GLU 126": "OE1" <-> "OE2" Residue "AU GLU 131": "OE1" <-> "OE2" Residue "AU GLU 151": "OE1" <-> "OE2" Residue "AU GLU 179": "OE1" <-> "OE2" Residue "AU GLU 201": "OE1" <-> "OE2" Residue "AV GLU 23": "OE1" <-> "OE2" Residue "AV GLU 26": "OE1" <-> "OE2" Residue "AV GLU 54": "OE1" <-> "OE2" Residue "AV GLU 72": "OE1" <-> "OE2" Residue "AV GLU 84": "OE1" <-> "OE2" Residue "AV ARG 88": "NH1" <-> "NH2" Residue "AV GLU 89": "OE1" <-> "OE2" Residue "AV GLU 131": "OE1" <-> "OE2" Residue "AV GLU 151": "OE1" <-> "OE2" Residue "AV GLU 169": "OE1" <-> "OE2" Residue "AV GLU 179": "OE1" <-> "OE2" Residue "AV GLU 209": "OE1" <-> "OE2" Residue "AW GLU 26": "OE1" <-> "OE2" Residue "AW GLU 67": "OE1" <-> "OE2" Residue "AW GLU 116": "OE1" <-> "OE2" Residue "AW GLU 126": "OE1" <-> "OE2" Residue "AW GLU 151": "OE1" <-> "OE2" Residue "AW GLU 172": "OE1" <-> "OE2" Residue "AW GLU 179": "OE1" <-> "OE2" Residue "AW GLU 194": "OE1" <-> "OE2" Residue "AW GLU 207": "OE1" <-> "OE2" Residue "AW GLU 209": "OE1" <-> "OE2" Residue "AX GLU 26": "OE1" <-> "OE2" Residue "AX GLU 30": "OE1" <-> "OE2" Residue "AX GLU 54": "OE1" <-> "OE2" Residue "AX GLU 67": "OE1" <-> "OE2" Residue "AX GLU 72": "OE1" <-> "OE2" Residue "AX GLU 116": "OE1" <-> "OE2" Residue "AX GLU 172": "OE1" <-> "OE2" Residue "AX GLU 179": "OE1" <-> "OE2" Residue "AX GLU 187": "OE1" <-> "OE2" Residue "AX GLU 194": "OE1" <-> "OE2" Residue "AX GLU 201": "OE1" <-> "OE2" Residue "AX GLU 207": "OE1" <-> "OE2" Residue "AX GLU 209": "OE1" <-> "OE2" Residue "AY GLU 23": "OE1" <-> "OE2" Residue "AY GLU 179": "OE1" <-> "OE2" Residue "AY GLU 187": "OE1" <-> "OE2" Residue "AY GLU 201": "OE1" <-> "OE2" Residue "AZ GLU 26": "OE1" <-> "OE2" Residue "AZ GLU 38": "OE1" <-> "OE2" Residue "AZ GLU 89": "OE1" <-> "OE2" Residue "A0 GLU 23": "OE1" <-> "OE2" Residue "A0 GLU 26": "OE1" <-> "OE2" Residue "A0 GLU 38": "OE1" <-> "OE2" Residue "A0 ARG 60": "NH1" <-> "NH2" Residue "A0 GLU 67": "OE1" <-> "OE2" Residue "A0 GLU 84": "OE1" <-> "OE2" Residue "A0 GLU 89": "OE1" <-> "OE2" Residue "A0 ARG 93": "NH1" <-> "NH2" Residue "A0 GLU 116": "OE1" <-> "OE2" Residue "A0 GLU 126": "OE1" <-> "OE2" Residue "A0 GLU 131": "OE1" <-> "OE2" Residue "A0 GLU 151": "OE1" <-> "OE2" Residue "A0 GLU 179": "OE1" <-> "OE2" Residue "A0 GLU 201": "OE1" <-> "OE2" Residue "A1 GLU 23": "OE1" <-> "OE2" Residue "A1 GLU 26": "OE1" <-> "OE2" Residue "A1 GLU 54": "OE1" <-> "OE2" Residue "A1 GLU 72": "OE1" <-> "OE2" Residue "A1 GLU 84": "OE1" <-> "OE2" Residue "A1 ARG 88": "NH1" <-> "NH2" Residue "A1 GLU 89": "OE1" <-> "OE2" Residue "A1 GLU 131": "OE1" <-> "OE2" Residue "A1 GLU 151": "OE1" <-> "OE2" Residue "A1 GLU 169": "OE1" <-> "OE2" Residue "A1 GLU 179": "OE1" <-> "OE2" Residue "A1 GLU 209": "OE1" <-> "OE2" Residue "A2 GLU 26": "OE1" <-> "OE2" Residue "A2 GLU 67": "OE1" <-> "OE2" Residue "A2 GLU 116": "OE1" <-> "OE2" Residue "A2 GLU 126": "OE1" <-> "OE2" Residue "A2 GLU 151": "OE1" <-> "OE2" Residue "A2 GLU 172": "OE1" <-> "OE2" Residue "A2 GLU 179": "OE1" <-> "OE2" Residue "A2 GLU 194": "OE1" <-> "OE2" Residue "A2 GLU 207": "OE1" <-> "OE2" Residue "A2 GLU 209": "OE1" <-> "OE2" Residue "A3 GLU 26": "OE1" <-> "OE2" Residue "A3 GLU 30": "OE1" <-> "OE2" Residue "A3 GLU 54": "OE1" <-> "OE2" Residue "A3 GLU 67": "OE1" <-> "OE2" Residue "A3 GLU 72": "OE1" <-> "OE2" Residue "A3 GLU 116": "OE1" <-> "OE2" Residue "A3 GLU 172": "OE1" <-> "OE2" Residue "A3 GLU 179": "OE1" <-> "OE2" Residue "A3 GLU 187": "OE1" <-> "OE2" Residue "A3 GLU 194": "OE1" <-> "OE2" Residue "A3 GLU 201": "OE1" <-> "OE2" Residue "A3 GLU 207": "OE1" <-> "OE2" Residue "A3 GLU 209": "OE1" <-> "OE2" Residue "A4 GLU 23": "OE1" <-> "OE2" Residue "A4 GLU 179": "OE1" <-> "OE2" Residue "A4 GLU 187": "OE1" <-> "OE2" Residue "A4 GLU 201": "OE1" <-> "OE2" Residue "A5 GLU 26": "OE1" <-> "OE2" Residue "A5 GLU 38": "OE1" <-> "OE2" Residue "A5 GLU 89": "OE1" <-> "OE2" Residue "A6 GLU 23": "OE1" <-> "OE2" Residue "A6 GLU 26": "OE1" <-> "OE2" Residue "A6 GLU 38": "OE1" <-> "OE2" Residue "A6 ARG 60": "NH1" <-> "NH2" Residue "A6 GLU 67": "OE1" <-> "OE2" Residue "A6 GLU 84": "OE1" <-> "OE2" Residue "A6 GLU 89": "OE1" <-> "OE2" Residue "A6 ARG 93": "NH1" <-> "NH2" Residue "A6 GLU 116": "OE1" <-> "OE2" Residue "A6 GLU 126": "OE1" <-> "OE2" Residue "A6 GLU 131": "OE1" <-> "OE2" Residue "A6 GLU 151": "OE1" <-> "OE2" Residue "A6 GLU 179": "OE1" <-> "OE2" Residue "A6 GLU 201": "OE1" <-> "OE2" Residue "A7 GLU 23": "OE1" <-> "OE2" Residue "A7 GLU 26": "OE1" <-> "OE2" Residue "A7 GLU 54": "OE1" <-> "OE2" Residue "A7 GLU 72": "OE1" <-> "OE2" Residue "A7 GLU 84": "OE1" <-> "OE2" Residue "A7 ARG 88": "NH1" <-> "NH2" Residue "A7 GLU 89": "OE1" <-> "OE2" Residue "A7 GLU 131": "OE1" <-> "OE2" Residue "A7 GLU 151": "OE1" <-> "OE2" Residue "A7 GLU 169": "OE1" <-> "OE2" Residue "A7 GLU 179": "OE1" <-> "OE2" Residue "A7 GLU 209": "OE1" <-> "OE2" Time to flip residues: 0.38s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 158288 Number of models: 1 Model: "" Number of chains: 112 Chain: "E" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "F" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "A" Number of atoms: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} Chain: "B" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "D" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "C" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "A" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "G" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "H" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "I" Number of atoms: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} Chain: "J" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "K" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "L" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "I" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "M" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "N" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "O" Number of atoms: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} Chain: "P" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "Q" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "R" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "O" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "S" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "T" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "U" Number of atoms: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} Chain: "V" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "W" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "X" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "U" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "Y" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "Z" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "0" Number of atoms: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} Chain: "1" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "2" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "3" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "0" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "4" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "5" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "6" Number of atoms: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} Chain: "7" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "8" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "9" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "6" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "a" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "b" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "c" Number of atoms: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} Chain: "d" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "e" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "f" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "c" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "g" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "h" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "i" Number of atoms: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} Chain: "j" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "k" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "l" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "i" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "m" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "n" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "o" Number of atoms: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} Chain: "p" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "q" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "r" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "o" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "s" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "t" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "u" Number of atoms: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} Chain: "v" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "w" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "x" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "u" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "y" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "z" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "AA" Number of atoms: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} Chain: "AB" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "AC" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "AD" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "AA" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "AE" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "AF" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "AG" Number of atoms: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} Chain: "AH" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "AI" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "AJ" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "AG" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "AK" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "AL" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "AM" Number of atoms: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} Chain: "AN" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "AO" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "AP" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "AM" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "AQ" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "AR" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "AS" Number of atoms: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} Chain: "AT" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "AU" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "AV" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "AS" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "AW" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "AX" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "AY" Number of atoms: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} Chain: "AZ" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "A0" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "A1" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "AY" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "A2" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "A3" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "A4" Number of atoms: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} Chain: "A5" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "A6" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "A7" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} Chain: "A4" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Time building chain proxies: 56.98, per 1000 atoms: 0.36 Number of scatterers: 158288 At special positions: 0 Unit cell: (330.75, 330.75, 201.15, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 480 16.00 P 32 15.00 O 32336 8.00 N 29280 7.00 C 96160 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: 47.62 Conformation dependent library (CDL) restraints added in 22.8 seconds 40768 Ramachandran restraints generated. 20384 Oldfield, 0 Emsley, 20384 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 39424 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 480 helices and 0 sheets defined 96.4% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 35.31 Creating SS restraints... Processing helix chain 'E' and resid 2 through 24 removed outlier: 3.751A pdb=" N ALA E 22 " --> pdb=" O LEU E 18 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLU E 23 " --> pdb=" O VAL E 19 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N ASP E 24 " --> pdb=" O SER E 20 " (cutoff:3.500A) Processing helix chain 'E' and resid 25 through 82 removed outlier: 3.944A pdb=" N THR E 50 " --> pdb=" O ALA E 46 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLU E 53 " --> pdb=" O ARG E 49 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LYS E 55 " --> pdb=" O ILE E 51 " (cutoff:3.500A) Processing helix chain 'E' and resid 83 through 157 removed outlier: 4.693A pdb=" N ALA E 87 " --> pdb=" O GLU E 83 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALA E 90 " --> pdb=" O LEU E 86 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N GLN E 110 " --> pdb=" O THR E 106 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N ASN E 137 " --> pdb=" O LYS E 133 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N MET E 138 " --> pdb=" O THR E 134 " (cutoff:3.500A) Processing helix chain 'E' and resid 163 through 190 removed outlier: 3.719A pdb=" N ALA E 167 " --> pdb=" O SER E 163 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ARG E 170 " --> pdb=" O SER E 166 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N GLY E 190 " --> pdb=" O GLY E 186 " (cutoff:3.500A) Processing helix chain 'E' and resid 192 through 216 removed outlier: 3.526A pdb=" N GLN E 196 " --> pdb=" O GLY E 192 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLN E 199 " --> pdb=" O ASN E 195 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N VAL E 206 " --> pdb=" O ALA E 202 " (cutoff:3.500A) Processing helix chain 'G' and resid 2 through 24 removed outlier: 3.751A pdb=" N ALA G 22 " --> pdb=" O LEU G 18 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLU G 23 " --> pdb=" O VAL G 19 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N ASP G 24 " --> pdb=" O SER G 20 " (cutoff:3.500A) Processing helix chain 'G' and resid 25 through 82 removed outlier: 3.945A pdb=" N THR G 50 " --> pdb=" O ALA G 46 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLU G 53 " --> pdb=" O ARG G 49 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LYS G 55 " --> pdb=" O ILE G 51 " (cutoff:3.500A) Processing helix chain 'G' and resid 83 through 157 removed outlier: 4.692A pdb=" N ALA G 87 " --> pdb=" O GLU G 83 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ALA G 90 " --> pdb=" O LEU G 86 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N GLN G 110 " --> pdb=" O THR G 106 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ASN G 137 " --> pdb=" O LYS G 133 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N MET G 138 " --> pdb=" O THR G 134 " (cutoff:3.500A) Processing helix chain 'G' and resid 163 through 190 removed outlier: 3.719A pdb=" N ALA G 167 " --> pdb=" O SER G 163 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ARG G 170 " --> pdb=" O SER G 166 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N GLY G 190 " --> pdb=" O GLY G 186 " (cutoff:3.500A) Processing helix chain 'G' and resid 192 through 216 removed outlier: 3.526A pdb=" N GLN G 196 " --> pdb=" O GLY G 192 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLN G 199 " --> pdb=" O ASN G 195 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N VAL G 206 " --> pdb=" O ALA G 202 " (cutoff:3.500A) Processing helix chain 'M' and resid 2 through 24 removed outlier: 3.751A pdb=" N ALA M 22 " --> pdb=" O LEU M 18 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLU M 23 " --> pdb=" O VAL M 19 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N ASP M 24 " --> pdb=" O SER M 20 " (cutoff:3.500A) Processing helix chain 'M' and resid 25 through 82 removed outlier: 3.944A pdb=" N THR M 50 " --> pdb=" O ALA M 46 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLU M 53 " --> pdb=" O ARG M 49 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LYS M 55 " --> pdb=" O ILE M 51 " (cutoff:3.500A) Processing helix chain 'M' and resid 83 through 157 removed outlier: 4.692A pdb=" N ALA M 87 " --> pdb=" O GLU M 83 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALA M 90 " --> pdb=" O LEU M 86 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLN M 110 " --> pdb=" O THR M 106 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N ASN M 137 " --> pdb=" O LYS M 133 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N MET M 138 " --> pdb=" O THR M 134 " (cutoff:3.500A) Processing helix chain 'M' and resid 163 through 190 removed outlier: 3.719A pdb=" N ALA M 167 " --> pdb=" O SER M 163 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ARG M 170 " --> pdb=" O SER M 166 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N GLY M 190 " --> pdb=" O GLY M 186 " (cutoff:3.500A) Processing helix chain 'M' and resid 192 through 216 removed outlier: 3.525A pdb=" N GLN M 196 " --> pdb=" O GLY M 192 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLN M 199 " --> pdb=" O ASN M 195 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N VAL M 206 " --> pdb=" O ALA M 202 " (cutoff:3.500A) Processing helix chain 'S' and resid 2 through 24 removed outlier: 3.751A pdb=" N ALA S 22 " --> pdb=" O LEU S 18 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLU S 23 " --> pdb=" O VAL S 19 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N ASP S 24 " --> pdb=" O SER S 20 " (cutoff:3.500A) Processing helix chain 'S' and resid 25 through 82 removed outlier: 3.944A pdb=" N THR S 50 " --> pdb=" O ALA S 46 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLU S 53 " --> pdb=" O ARG S 49 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LYS S 55 " --> pdb=" O ILE S 51 " (cutoff:3.500A) Processing helix chain 'S' and resid 83 through 157 removed outlier: 4.692A pdb=" N ALA S 87 " --> pdb=" O GLU S 83 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ALA S 90 " --> pdb=" O LEU S 86 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLN S 110 " --> pdb=" O THR S 106 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N ASN S 137 " --> pdb=" O LYS S 133 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N MET S 138 " --> pdb=" O THR S 134 " (cutoff:3.500A) Processing helix chain 'S' and resid 163 through 190 removed outlier: 3.720A pdb=" N ALA S 167 " --> pdb=" O SER S 163 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ARG S 170 " --> pdb=" O SER S 166 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N GLY S 190 " --> pdb=" O GLY S 186 " (cutoff:3.500A) Processing helix chain 'S' and resid 192 through 216 removed outlier: 3.525A pdb=" N GLN S 196 " --> pdb=" O GLY S 192 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLN S 199 " --> pdb=" O ASN S 195 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N VAL S 206 " --> pdb=" O ALA S 202 " (cutoff:3.500A) Processing helix chain 'Y' and resid 2 through 24 removed outlier: 3.751A pdb=" N ALA Y 22 " --> pdb=" O LEU Y 18 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLU Y 23 " --> pdb=" O VAL Y 19 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N ASP Y 24 " --> pdb=" O SER Y 20 " (cutoff:3.500A) Processing helix chain 'Y' and resid 25 through 82 removed outlier: 3.944A pdb=" N THR Y 50 " --> pdb=" O ALA Y 46 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLU Y 53 " --> pdb=" O ARG Y 49 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LYS Y 55 " --> pdb=" O ILE Y 51 " (cutoff:3.500A) Processing helix chain 'Y' and resid 83 through 157 removed outlier: 4.693A pdb=" N ALA Y 87 " --> pdb=" O GLU Y 83 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALA Y 90 " --> pdb=" O LEU Y 86 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N GLN Y 110 " --> pdb=" O THR Y 106 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N ASN Y 137 " --> pdb=" O LYS Y 133 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N MET Y 138 " --> pdb=" O THR Y 134 " (cutoff:3.500A) Processing helix chain 'Y' and resid 163 through 190 removed outlier: 3.719A pdb=" N ALA Y 167 " --> pdb=" O SER Y 163 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ARG Y 170 " --> pdb=" O SER Y 166 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N GLY Y 190 " --> pdb=" O GLY Y 186 " (cutoff:3.500A) Processing helix chain 'Y' and resid 192 through 216 removed outlier: 3.526A pdb=" N GLN Y 196 " --> pdb=" O GLY Y 192 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLN Y 199 " --> pdb=" O ASN Y 195 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N VAL Y 206 " --> pdb=" O ALA Y 202 " (cutoff:3.500A) Processing helix chain '4' and resid 2 through 24 removed outlier: 3.751A pdb=" N ALA 4 22 " --> pdb=" O LEU 4 18 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLU 4 23 " --> pdb=" O VAL 4 19 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N ASP 4 24 " --> pdb=" O SER 4 20 " (cutoff:3.500A) Processing helix chain '4' and resid 25 through 82 removed outlier: 3.945A pdb=" N THR 4 50 " --> pdb=" O ALA 4 46 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLU 4 53 " --> pdb=" O ARG 4 49 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LYS 4 55 " --> pdb=" O ILE 4 51 " (cutoff:3.500A) Processing helix chain '4' and resid 83 through 157 removed outlier: 4.692A pdb=" N ALA 4 87 " --> pdb=" O GLU 4 83 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ALA 4 90 " --> pdb=" O LEU 4 86 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N GLN 4 110 " --> pdb=" O THR 4 106 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ASN 4 137 " --> pdb=" O LYS 4 133 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N MET 4 138 " --> pdb=" O THR 4 134 " (cutoff:3.500A) Processing helix chain '4' and resid 163 through 190 removed outlier: 3.719A pdb=" N ALA 4 167 " --> pdb=" O SER 4 163 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ARG 4 170 " --> pdb=" O SER 4 166 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N GLY 4 190 " --> pdb=" O GLY 4 186 " (cutoff:3.500A) Processing helix chain '4' and resid 192 through 216 removed outlier: 3.526A pdb=" N GLN 4 196 " --> pdb=" O GLY 4 192 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLN 4 199 " --> pdb=" O ASN 4 195 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N VAL 4 206 " --> pdb=" O ALA 4 202 " (cutoff:3.500A) Processing helix chain 'a' and resid 2 through 24 removed outlier: 3.751A pdb=" N ALA a 22 " --> pdb=" O LEU a 18 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLU a 23 " --> pdb=" O VAL a 19 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N ASP a 24 " --> pdb=" O SER a 20 " (cutoff:3.500A) Processing helix chain 'a' and resid 25 through 82 removed outlier: 3.944A pdb=" N THR a 50 " --> pdb=" O ALA a 46 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLU a 53 " --> pdb=" O ARG a 49 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LYS a 55 " --> pdb=" O ILE a 51 " (cutoff:3.500A) Processing helix chain 'a' and resid 83 through 157 removed outlier: 4.692A pdb=" N ALA a 87 " --> pdb=" O GLU a 83 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALA a 90 " --> pdb=" O LEU a 86 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLN a 110 " --> pdb=" O THR a 106 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N ASN a 137 " --> pdb=" O LYS a 133 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N MET a 138 " --> pdb=" O THR a 134 " (cutoff:3.500A) Processing helix chain 'a' and resid 163 through 190 removed outlier: 3.719A pdb=" N ALA a 167 " --> pdb=" O SER a 163 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ARG a 170 " --> pdb=" O SER a 166 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N GLY a 190 " --> pdb=" O GLY a 186 " (cutoff:3.500A) Processing helix chain 'a' and resid 192 through 216 removed outlier: 3.525A pdb=" N GLN a 196 " --> pdb=" O GLY a 192 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLN a 199 " --> pdb=" O ASN a 195 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N VAL a 206 " --> pdb=" O ALA a 202 " (cutoff:3.500A) Processing helix chain 'g' and resid 2 through 24 removed outlier: 3.751A pdb=" N ALA g 22 " --> pdb=" O LEU g 18 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLU g 23 " --> pdb=" O VAL g 19 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N ASP g 24 " --> pdb=" O SER g 20 " (cutoff:3.500A) Processing helix chain 'g' and resid 25 through 82 removed outlier: 3.944A pdb=" N THR g 50 " --> pdb=" O ALA g 46 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLU g 53 " --> pdb=" O ARG g 49 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LYS g 55 " --> pdb=" O ILE g 51 " (cutoff:3.500A) Processing helix chain 'g' and resid 83 through 157 removed outlier: 4.692A pdb=" N ALA g 87 " --> pdb=" O GLU g 83 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ALA g 90 " --> pdb=" O LEU g 86 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLN g 110 " --> pdb=" O THR g 106 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N ASN g 137 " --> pdb=" O LYS g 133 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N MET g 138 " --> pdb=" O THR g 134 " (cutoff:3.500A) Processing helix chain 'g' and resid 163 through 190 removed outlier: 3.720A pdb=" N ALA g 167 " --> pdb=" O SER g 163 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ARG g 170 " --> pdb=" O SER g 166 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N GLY g 190 " --> pdb=" O GLY g 186 " (cutoff:3.500A) Processing helix chain 'g' and resid 192 through 216 removed outlier: 3.525A pdb=" N GLN g 196 " --> pdb=" O GLY g 192 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLN g 199 " --> pdb=" O ASN g 195 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N VAL g 206 " --> pdb=" O ALA g 202 " (cutoff:3.500A) Processing helix chain 'm' and resid 2 through 24 removed outlier: 3.751A pdb=" N ALA m 22 " --> pdb=" O LEU m 18 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLU m 23 " --> pdb=" O VAL m 19 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N ASP m 24 " --> pdb=" O SER m 20 " (cutoff:3.500A) Processing helix chain 'm' and resid 25 through 82 removed outlier: 3.944A pdb=" N THR m 50 " --> pdb=" O ALA m 46 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLU m 53 " --> pdb=" O ARG m 49 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LYS m 55 " --> pdb=" O ILE m 51 " (cutoff:3.500A) Processing helix chain 'm' and resid 83 through 157 removed outlier: 4.693A pdb=" N ALA m 87 " --> pdb=" O GLU m 83 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALA m 90 " --> pdb=" O LEU m 86 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N GLN m 110 " --> pdb=" O THR m 106 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N ASN m 137 " --> pdb=" O LYS m 133 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N MET m 138 " --> pdb=" O THR m 134 " (cutoff:3.500A) Processing helix chain 'm' and resid 163 through 190 removed outlier: 3.719A pdb=" N ALA m 167 " --> pdb=" O SER m 163 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ARG m 170 " --> pdb=" O SER m 166 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N GLY m 190 " --> pdb=" O GLY m 186 " (cutoff:3.500A) Processing helix chain 'm' and resid 192 through 216 removed outlier: 3.526A pdb=" N GLN m 196 " --> pdb=" O GLY m 192 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLN m 199 " --> pdb=" O ASN m 195 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N VAL m 206 " --> pdb=" O ALA m 202 " (cutoff:3.500A) Processing helix chain 's' and resid 2 through 24 removed outlier: 3.751A pdb=" N ALA s 22 " --> pdb=" O LEU s 18 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLU s 23 " --> pdb=" O VAL s 19 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N ASP s 24 " --> pdb=" O SER s 20 " (cutoff:3.500A) Processing helix chain 's' and resid 25 through 82 removed outlier: 3.945A pdb=" N THR s 50 " --> pdb=" O ALA s 46 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLU s 53 " --> pdb=" O ARG s 49 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LYS s 55 " --> pdb=" O ILE s 51 " (cutoff:3.500A) Processing helix chain 's' and resid 83 through 157 removed outlier: 4.692A pdb=" N ALA s 87 " --> pdb=" O GLU s 83 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ALA s 90 " --> pdb=" O LEU s 86 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N GLN s 110 " --> pdb=" O THR s 106 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ASN s 137 " --> pdb=" O LYS s 133 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N MET s 138 " --> pdb=" O THR s 134 " (cutoff:3.500A) Processing helix chain 's' and resid 163 through 190 removed outlier: 3.719A pdb=" N ALA s 167 " --> pdb=" O SER s 163 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ARG s 170 " --> pdb=" O SER s 166 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N GLY s 190 " --> pdb=" O GLY s 186 " (cutoff:3.500A) Processing helix chain 's' and resid 192 through 216 removed outlier: 3.526A pdb=" N GLN s 196 " --> pdb=" O GLY s 192 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLN s 199 " --> pdb=" O ASN s 195 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N VAL s 206 " --> pdb=" O ALA s 202 " (cutoff:3.500A) Processing helix chain 'y' and resid 2 through 24 removed outlier: 3.751A pdb=" N ALA y 22 " --> pdb=" O LEU y 18 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLU y 23 " --> pdb=" O VAL y 19 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N ASP y 24 " --> pdb=" O SER y 20 " (cutoff:3.500A) Processing helix chain 'y' and resid 25 through 82 removed outlier: 3.944A pdb=" N THR y 50 " --> pdb=" O ALA y 46 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLU y 53 " --> pdb=" O ARG y 49 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LYS y 55 " --> pdb=" O ILE y 51 " (cutoff:3.500A) Processing helix chain 'y' and resid 83 through 157 removed outlier: 4.692A pdb=" N ALA y 87 " --> pdb=" O GLU y 83 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALA y 90 " --> pdb=" O LEU y 86 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLN y 110 " --> pdb=" O THR y 106 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N ASN y 137 " --> pdb=" O LYS y 133 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N MET y 138 " --> pdb=" O THR y 134 " (cutoff:3.500A) Processing helix chain 'y' and resid 163 through 190 removed outlier: 3.719A pdb=" N ALA y 167 " --> pdb=" O SER y 163 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ARG y 170 " --> pdb=" O SER y 166 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N GLY y 190 " --> pdb=" O GLY y 186 " (cutoff:3.500A) Processing helix chain 'y' and resid 192 through 216 removed outlier: 3.525A pdb=" N GLN y 196 " --> pdb=" O GLY y 192 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLN y 199 " --> pdb=" O ASN y 195 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N VAL y 206 " --> pdb=" O ALA y 202 " (cutoff:3.500A) Processing helix chain 'AE' and resid 2 through 24 removed outlier: 3.751A pdb=" N ALAAE 22 " --> pdb=" O LEUAE 18 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLUAE 23 " --> pdb=" O VALAE 19 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N ASPAE 24 " --> pdb=" O SERAE 20 " (cutoff:3.500A) Processing helix chain 'AE' and resid 25 through 82 removed outlier: 3.944A pdb=" N THRAE 50 " --> pdb=" O ALAAE 46 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLUAE 53 " --> pdb=" O ARGAE 49 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LYSAE 55 " --> pdb=" O ILEAE 51 " (cutoff:3.500A) Processing helix chain 'AE' and resid 83 through 157 removed outlier: 4.692A pdb=" N ALAAE 87 " --> pdb=" O GLUAE 83 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ALAAE 90 " --> pdb=" O LEUAE 86 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLNAE 110 " --> pdb=" O THRAE 106 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N ASNAE 137 " --> pdb=" O LYSAE 133 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N METAE 138 " --> pdb=" O THRAE 134 " (cutoff:3.500A) Processing helix chain 'AE' and resid 163 through 190 removed outlier: 3.720A pdb=" N ALAAE 167 " --> pdb=" O SERAE 163 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ARGAE 170 " --> pdb=" O SERAE 166 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N GLYAE 190 " --> pdb=" O GLYAE 186 " (cutoff:3.500A) Processing helix chain 'AE' and resid 192 through 216 removed outlier: 3.525A pdb=" N GLNAE 196 " --> pdb=" O GLYAE 192 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLNAE 199 " --> pdb=" O ASNAE 195 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N VALAE 206 " --> pdb=" O ALAAE 202 " (cutoff:3.500A) Processing helix chain 'AK' and resid 2 through 24 removed outlier: 3.751A pdb=" N ALAAK 22 " --> pdb=" O LEUAK 18 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLUAK 23 " --> pdb=" O VALAK 19 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N ASPAK 24 " --> pdb=" O SERAK 20 " (cutoff:3.500A) Processing helix chain 'AK' and resid 25 through 82 removed outlier: 3.944A pdb=" N THRAK 50 " --> pdb=" O ALAAK 46 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLUAK 53 " --> pdb=" O ARGAK 49 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LYSAK 55 " --> pdb=" O ILEAK 51 " (cutoff:3.500A) Processing helix chain 'AK' and resid 83 through 157 removed outlier: 4.693A pdb=" N ALAAK 87 " --> pdb=" O GLUAK 83 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALAAK 90 " --> pdb=" O LEUAK 86 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N GLNAK 110 " --> pdb=" O THRAK 106 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N ASNAK 137 " --> pdb=" O LYSAK 133 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N METAK 138 " --> pdb=" O THRAK 134 " (cutoff:3.500A) Processing helix chain 'AK' and resid 163 through 190 removed outlier: 3.719A pdb=" N ALAAK 167 " --> pdb=" O SERAK 163 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ARGAK 170 " --> pdb=" O SERAK 166 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N GLYAK 190 " --> pdb=" O GLYAK 186 " (cutoff:3.500A) Processing helix chain 'AK' and resid 192 through 216 removed outlier: 3.526A pdb=" N GLNAK 196 " --> pdb=" O GLYAK 192 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLNAK 199 " --> pdb=" O ASNAK 195 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N VALAK 206 " --> pdb=" O ALAAK 202 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 2 through 24 removed outlier: 3.751A pdb=" N ALAAQ 22 " --> pdb=" O LEUAQ 18 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLUAQ 23 " --> pdb=" O VALAQ 19 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N ASPAQ 24 " --> pdb=" O SERAQ 20 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 25 through 82 removed outlier: 3.945A pdb=" N THRAQ 50 " --> pdb=" O ALAAQ 46 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLUAQ 53 " --> pdb=" O ARGAQ 49 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LYSAQ 55 " --> pdb=" O ILEAQ 51 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 83 through 157 removed outlier: 4.692A pdb=" N ALAAQ 87 " --> pdb=" O GLUAQ 83 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ALAAQ 90 " --> pdb=" O LEUAQ 86 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N GLNAQ 110 " --> pdb=" O THRAQ 106 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ASNAQ 137 " --> pdb=" O LYSAQ 133 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N METAQ 138 " --> pdb=" O THRAQ 134 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 163 through 190 removed outlier: 3.719A pdb=" N ALAAQ 167 " --> pdb=" O SERAQ 163 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ARGAQ 170 " --> pdb=" O SERAQ 166 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N GLYAQ 190 " --> pdb=" O GLYAQ 186 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 192 through 216 removed outlier: 3.526A pdb=" N GLNAQ 196 " --> pdb=" O GLYAQ 192 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLNAQ 199 " --> pdb=" O ASNAQ 195 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N VALAQ 206 " --> pdb=" O ALAAQ 202 " (cutoff:3.500A) Processing helix chain 'AW' and resid 2 through 24 removed outlier: 3.751A pdb=" N ALAAW 22 " --> pdb=" O LEUAW 18 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLUAW 23 " --> pdb=" O VALAW 19 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N ASPAW 24 " --> pdb=" O SERAW 20 " (cutoff:3.500A) Processing helix chain 'AW' and resid 25 through 82 removed outlier: 3.944A pdb=" N THRAW 50 " --> pdb=" O ALAAW 46 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLUAW 53 " --> pdb=" O ARGAW 49 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LYSAW 55 " --> pdb=" O ILEAW 51 " (cutoff:3.500A) Processing helix chain 'AW' and resid 83 through 157 removed outlier: 4.692A pdb=" N ALAAW 87 " --> pdb=" O GLUAW 83 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALAAW 90 " --> pdb=" O LEUAW 86 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLNAW 110 " --> pdb=" O THRAW 106 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N ASNAW 137 " --> pdb=" O LYSAW 133 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N METAW 138 " --> pdb=" O THRAW 134 " (cutoff:3.500A) Processing helix chain 'AW' and resid 163 through 190 removed outlier: 3.719A pdb=" N ALAAW 167 " --> pdb=" O SERAW 163 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ARGAW 170 " --> pdb=" O SERAW 166 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N GLYAW 190 " --> pdb=" O GLYAW 186 " (cutoff:3.500A) Processing helix chain 'AW' and resid 192 through 216 removed outlier: 3.525A pdb=" N GLNAW 196 " --> pdb=" O GLYAW 192 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLNAW 199 " --> pdb=" O ASNAW 195 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N VALAW 206 " --> pdb=" O ALAAW 202 " (cutoff:3.500A) Processing helix chain 'A2' and resid 2 through 24 removed outlier: 3.751A pdb=" N ALAA2 22 " --> pdb=" O LEUA2 18 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLUA2 23 " --> pdb=" O VALA2 19 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N ASPA2 24 " --> pdb=" O SERA2 20 " (cutoff:3.500A) Processing helix chain 'A2' and resid 25 through 82 removed outlier: 3.944A pdb=" N THRA2 50 " --> pdb=" O ALAA2 46 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLUA2 53 " --> pdb=" O ARGA2 49 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LYSA2 55 " --> pdb=" O ILEA2 51 " (cutoff:3.500A) Processing helix chain 'A2' and resid 83 through 157 removed outlier: 4.692A pdb=" N ALAA2 87 " --> pdb=" O GLUA2 83 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ALAA2 90 " --> pdb=" O LEUA2 86 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLNA2 110 " --> pdb=" O THRA2 106 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N ASNA2 137 " --> pdb=" O LYSA2 133 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N META2 138 " --> pdb=" O THRA2 134 " (cutoff:3.500A) Processing helix chain 'A2' and resid 163 through 190 removed outlier: 3.720A pdb=" N ALAA2 167 " --> pdb=" O SERA2 163 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ARGA2 170 " --> pdb=" O SERA2 166 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N GLYA2 190 " --> pdb=" O GLYA2 186 " (cutoff:3.500A) Processing helix chain 'A2' and resid 192 through 216 removed outlier: 3.525A pdb=" N GLNA2 196 " --> pdb=" O GLYA2 192 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLNA2 199 " --> pdb=" O ASNA2 195 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N VALA2 206 " --> pdb=" O ALAA2 202 " (cutoff:3.500A) Processing helix chain 'F' and resid 2 through 24 removed outlier: 3.767A pdb=" N ALA F 22 " --> pdb=" O LEU F 18 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N ASP F 24 " --> pdb=" O SER F 20 " (cutoff:3.500A) Processing helix chain 'F' and resid 25 through 82 removed outlier: 4.021A pdb=" N VAL F 33 " --> pdb=" O LEU F 29 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N ILE F 34 " --> pdb=" O GLU F 30 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLN F 42 " --> pdb=" O GLU F 38 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYS F 55 " --> pdb=" O ILE F 51 " (cutoff:3.500A) Processing helix chain 'F' and resid 83 through 157 removed outlier: 3.636A pdb=" N ALA F 87 " --> pdb=" O GLU F 83 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ALA F 109 " --> pdb=" O GLN F 105 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N GLN F 110 " --> pdb=" O THR F 106 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ASN F 137 " --> pdb=" O LYS F 133 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N MET F 138 " --> pdb=" O THR F 134 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLN F 140 " --> pdb=" O LYS F 136 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N ALA F 141 " --> pdb=" O ASN F 137 " (cutoff:3.500A) Processing helix chain 'F' and resid 164 through 191 removed outlier: 4.427A pdb=" N ARG F 170 " --> pdb=" O SER F 166 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N MET F 178 " --> pdb=" O LYS F 174 " (cutoff:3.500A) Processing helix chain 'F' and resid 192 through 216 removed outlier: 3.585A pdb=" N VAL F 206 " --> pdb=" O ALA F 202 " (cutoff:3.500A) Processing helix chain 'H' and resid 2 through 24 removed outlier: 3.767A pdb=" N ALA H 22 " --> pdb=" O LEU H 18 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N ASP H 24 " --> pdb=" O SER H 20 " (cutoff:3.500A) Processing helix chain 'H' and resid 25 through 82 removed outlier: 4.021A pdb=" N VAL H 33 " --> pdb=" O LEU H 29 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N ILE H 34 " --> pdb=" O GLU H 30 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN H 42 " --> pdb=" O GLU H 38 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYS H 55 " --> pdb=" O ILE H 51 " (cutoff:3.500A) Processing helix chain 'H' and resid 83 through 157 removed outlier: 3.635A pdb=" N ALA H 87 " --> pdb=" O GLU H 83 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ALA H 109 " --> pdb=" O GLN H 105 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N GLN H 110 " --> pdb=" O THR H 106 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ASN H 137 " --> pdb=" O LYS H 133 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N MET H 138 " --> pdb=" O THR H 134 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLN H 140 " --> pdb=" O LYS H 136 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N ALA H 141 " --> pdb=" O ASN H 137 " (cutoff:3.500A) Processing helix chain 'H' and resid 164 through 191 removed outlier: 4.427A pdb=" N ARG H 170 " --> pdb=" O SER H 166 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N MET H 178 " --> pdb=" O LYS H 174 " (cutoff:3.500A) Processing helix chain 'H' and resid 192 through 216 removed outlier: 3.585A pdb=" N VAL H 206 " --> pdb=" O ALA H 202 " (cutoff:3.500A) Processing helix chain 'N' and resid 2 through 24 removed outlier: 3.767A pdb=" N ALA N 22 " --> pdb=" O LEU N 18 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N ASP N 24 " --> pdb=" O SER N 20 " (cutoff:3.500A) Processing helix chain 'N' and resid 25 through 82 removed outlier: 4.021A pdb=" N VAL N 33 " --> pdb=" O LEU N 29 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N ILE N 34 " --> pdb=" O GLU N 30 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLN N 42 " --> pdb=" O GLU N 38 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYS N 55 " --> pdb=" O ILE N 51 " (cutoff:3.500A) Processing helix chain 'N' and resid 83 through 157 removed outlier: 3.636A pdb=" N ALA N 87 " --> pdb=" O GLU N 83 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA N 109 " --> pdb=" O GLN N 105 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N GLN N 110 " --> pdb=" O THR N 106 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ASN N 137 " --> pdb=" O LYS N 133 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N MET N 138 " --> pdb=" O THR N 134 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLN N 140 " --> pdb=" O LYS N 136 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N ALA N 141 " --> pdb=" O ASN N 137 " (cutoff:3.500A) Processing helix chain 'N' and resid 164 through 191 removed outlier: 4.427A pdb=" N ARG N 170 " --> pdb=" O SER N 166 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N MET N 178 " --> pdb=" O LYS N 174 " (cutoff:3.500A) Processing helix chain 'N' and resid 192 through 216 removed outlier: 3.586A pdb=" N VAL N 206 " --> pdb=" O ALA N 202 " (cutoff:3.500A) Processing helix chain 'T' and resid 2 through 24 removed outlier: 3.767A pdb=" N ALA T 22 " --> pdb=" O LEU T 18 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N ASP T 24 " --> pdb=" O SER T 20 " (cutoff:3.500A) Processing helix chain 'T' and resid 25 through 82 removed outlier: 4.021A pdb=" N VAL T 33 " --> pdb=" O LEU T 29 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N ILE T 34 " --> pdb=" O GLU T 30 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN T 42 " --> pdb=" O GLU T 38 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYS T 55 " --> pdb=" O ILE T 51 " (cutoff:3.500A) Processing helix chain 'T' and resid 83 through 157 removed outlier: 3.636A pdb=" N ALA T 87 " --> pdb=" O GLU T 83 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ALA T 109 " --> pdb=" O GLN T 105 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N GLN T 110 " --> pdb=" O THR T 106 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ASN T 137 " --> pdb=" O LYS T 133 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N MET T 138 " --> pdb=" O THR T 134 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLN T 140 " --> pdb=" O LYS T 136 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N ALA T 141 " --> pdb=" O ASN T 137 " (cutoff:3.500A) Processing helix chain 'T' and resid 164 through 191 removed outlier: 4.427A pdb=" N ARG T 170 " --> pdb=" O SER T 166 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N MET T 178 " --> pdb=" O LYS T 174 " (cutoff:3.500A) Processing helix chain 'T' and resid 192 through 216 removed outlier: 3.585A pdb=" N VAL T 206 " --> pdb=" O ALA T 202 " (cutoff:3.500A) Processing helix chain 'Z' and resid 2 through 24 removed outlier: 3.767A pdb=" N ALA Z 22 " --> pdb=" O LEU Z 18 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N ASP Z 24 " --> pdb=" O SER Z 20 " (cutoff:3.500A) Processing helix chain 'Z' and resid 25 through 82 removed outlier: 4.021A pdb=" N VAL Z 33 " --> pdb=" O LEU Z 29 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N ILE Z 34 " --> pdb=" O GLU Z 30 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLN Z 42 " --> pdb=" O GLU Z 38 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYS Z 55 " --> pdb=" O ILE Z 51 " (cutoff:3.500A) Processing helix chain 'Z' and resid 83 through 157 removed outlier: 3.636A pdb=" N ALA Z 87 " --> pdb=" O GLU Z 83 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ALA Z 109 " --> pdb=" O GLN Z 105 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N GLN Z 110 " --> pdb=" O THR Z 106 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ASN Z 137 " --> pdb=" O LYS Z 133 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N MET Z 138 " --> pdb=" O THR Z 134 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLN Z 140 " --> pdb=" O LYS Z 136 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N ALA Z 141 " --> pdb=" O ASN Z 137 " (cutoff:3.500A) Processing helix chain 'Z' and resid 164 through 191 removed outlier: 4.427A pdb=" N ARG Z 170 " --> pdb=" O SER Z 166 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N MET Z 178 " --> pdb=" O LYS Z 174 " (cutoff:3.500A) Processing helix chain 'Z' and resid 192 through 216 removed outlier: 3.585A pdb=" N VAL Z 206 " --> pdb=" O ALA Z 202 " (cutoff:3.500A) Processing helix chain '5' and resid 2 through 24 removed outlier: 3.767A pdb=" N ALA 5 22 " --> pdb=" O LEU 5 18 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N ASP 5 24 " --> pdb=" O SER 5 20 " (cutoff:3.500A) Processing helix chain '5' and resid 25 through 82 removed outlier: 4.021A pdb=" N VAL 5 33 " --> pdb=" O LEU 5 29 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N ILE 5 34 " --> pdb=" O GLU 5 30 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN 5 42 " --> pdb=" O GLU 5 38 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYS 5 55 " --> pdb=" O ILE 5 51 " (cutoff:3.500A) Processing helix chain '5' and resid 83 through 157 removed outlier: 3.635A pdb=" N ALA 5 87 " --> pdb=" O GLU 5 83 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ALA 5 109 " --> pdb=" O GLN 5 105 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N GLN 5 110 " --> pdb=" O THR 5 106 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ASN 5 137 " --> pdb=" O LYS 5 133 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N MET 5 138 " --> pdb=" O THR 5 134 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLN 5 140 " --> pdb=" O LYS 5 136 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N ALA 5 141 " --> pdb=" O ASN 5 137 " (cutoff:3.500A) Processing helix chain '5' and resid 164 through 191 removed outlier: 4.427A pdb=" N ARG 5 170 " --> pdb=" O SER 5 166 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N MET 5 178 " --> pdb=" O LYS 5 174 " (cutoff:3.500A) Processing helix chain '5' and resid 192 through 216 removed outlier: 3.585A pdb=" N VAL 5 206 " --> pdb=" O ALA 5 202 " (cutoff:3.500A) Processing helix chain 'b' and resid 2 through 24 removed outlier: 3.767A pdb=" N ALA b 22 " --> pdb=" O LEU b 18 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N ASP b 24 " --> pdb=" O SER b 20 " (cutoff:3.500A) Processing helix chain 'b' and resid 25 through 82 removed outlier: 4.021A pdb=" N VAL b 33 " --> pdb=" O LEU b 29 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N ILE b 34 " --> pdb=" O GLU b 30 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLN b 42 " --> pdb=" O GLU b 38 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYS b 55 " --> pdb=" O ILE b 51 " (cutoff:3.500A) Processing helix chain 'b' and resid 83 through 157 removed outlier: 3.636A pdb=" N ALA b 87 " --> pdb=" O GLU b 83 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA b 109 " --> pdb=" O GLN b 105 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N GLN b 110 " --> pdb=" O THR b 106 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ASN b 137 " --> pdb=" O LYS b 133 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N MET b 138 " --> pdb=" O THR b 134 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLN b 140 " --> pdb=" O LYS b 136 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N ALA b 141 " --> pdb=" O ASN b 137 " (cutoff:3.500A) Processing helix chain 'b' and resid 164 through 191 removed outlier: 4.427A pdb=" N ARG b 170 " --> pdb=" O SER b 166 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N MET b 178 " --> pdb=" O LYS b 174 " (cutoff:3.500A) Processing helix chain 'b' and resid 192 through 216 removed outlier: 3.586A pdb=" N VAL b 206 " --> pdb=" O ALA b 202 " (cutoff:3.500A) Processing helix chain 'h' and resid 2 through 24 removed outlier: 3.767A pdb=" N ALA h 22 " --> pdb=" O LEU h 18 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N ASP h 24 " --> pdb=" O SER h 20 " (cutoff:3.500A) Processing helix chain 'h' and resid 25 through 82 removed outlier: 4.021A pdb=" N VAL h 33 " --> pdb=" O LEU h 29 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N ILE h 34 " --> pdb=" O GLU h 30 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN h 42 " --> pdb=" O GLU h 38 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYS h 55 " --> pdb=" O ILE h 51 " (cutoff:3.500A) Processing helix chain 'h' and resid 83 through 157 removed outlier: 3.636A pdb=" N ALA h 87 " --> pdb=" O GLU h 83 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ALA h 109 " --> pdb=" O GLN h 105 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N GLN h 110 " --> pdb=" O THR h 106 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ASN h 137 " --> pdb=" O LYS h 133 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N MET h 138 " --> pdb=" O THR h 134 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLN h 140 " --> pdb=" O LYS h 136 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N ALA h 141 " --> pdb=" O ASN h 137 " (cutoff:3.500A) Processing helix chain 'h' and resid 164 through 191 removed outlier: 4.427A pdb=" N ARG h 170 " --> pdb=" O SER h 166 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N MET h 178 " --> pdb=" O LYS h 174 " (cutoff:3.500A) Processing helix chain 'h' and resid 192 through 216 removed outlier: 3.585A pdb=" N VAL h 206 " --> pdb=" O ALA h 202 " (cutoff:3.500A) Processing helix chain 'n' and resid 2 through 24 removed outlier: 3.767A pdb=" N ALA n 22 " --> pdb=" O LEU n 18 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N ASP n 24 " --> pdb=" O SER n 20 " (cutoff:3.500A) Processing helix chain 'n' and resid 25 through 82 removed outlier: 4.021A pdb=" N VAL n 33 " --> pdb=" O LEU n 29 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N ILE n 34 " --> pdb=" O GLU n 30 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLN n 42 " --> pdb=" O GLU n 38 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYS n 55 " --> pdb=" O ILE n 51 " (cutoff:3.500A) Processing helix chain 'n' and resid 83 through 157 removed outlier: 3.636A pdb=" N ALA n 87 " --> pdb=" O GLU n 83 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ALA n 109 " --> pdb=" O GLN n 105 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N GLN n 110 " --> pdb=" O THR n 106 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ASN n 137 " --> pdb=" O LYS n 133 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N MET n 138 " --> pdb=" O THR n 134 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLN n 140 " --> pdb=" O LYS n 136 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N ALA n 141 " --> pdb=" O ASN n 137 " (cutoff:3.500A) Processing helix chain 'n' and resid 164 through 191 removed outlier: 4.427A pdb=" N ARG n 170 " --> pdb=" O SER n 166 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N MET n 178 " --> pdb=" O LYS n 174 " (cutoff:3.500A) Processing helix chain 'n' and resid 192 through 216 removed outlier: 3.585A pdb=" N VAL n 206 " --> pdb=" O ALA n 202 " (cutoff:3.500A) Processing helix chain 't' and resid 2 through 24 removed outlier: 3.767A pdb=" N ALA t 22 " --> pdb=" O LEU t 18 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N ASP t 24 " --> pdb=" O SER t 20 " (cutoff:3.500A) Processing helix chain 't' and resid 25 through 82 removed outlier: 4.021A pdb=" N VAL t 33 " --> pdb=" O LEU t 29 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N ILE t 34 " --> pdb=" O GLU t 30 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN t 42 " --> pdb=" O GLU t 38 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYS t 55 " --> pdb=" O ILE t 51 " (cutoff:3.500A) Processing helix chain 't' and resid 83 through 157 removed outlier: 3.635A pdb=" N ALA t 87 " --> pdb=" O GLU t 83 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ALA t 109 " --> pdb=" O GLN t 105 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N GLN t 110 " --> pdb=" O THR t 106 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ASN t 137 " --> pdb=" O LYS t 133 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N MET t 138 " --> pdb=" O THR t 134 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLN t 140 " --> pdb=" O LYS t 136 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N ALA t 141 " --> pdb=" O ASN t 137 " (cutoff:3.500A) Processing helix chain 't' and resid 164 through 191 removed outlier: 4.427A pdb=" N ARG t 170 " --> pdb=" O SER t 166 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N MET t 178 " --> pdb=" O LYS t 174 " (cutoff:3.500A) Processing helix chain 't' and resid 192 through 216 removed outlier: 3.585A pdb=" N VAL t 206 " --> pdb=" O ALA t 202 " (cutoff:3.500A) Processing helix chain 'z' and resid 2 through 24 removed outlier: 3.767A pdb=" N ALA z 22 " --> pdb=" O LEU z 18 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N ASP z 24 " --> pdb=" O SER z 20 " (cutoff:3.500A) Processing helix chain 'z' and resid 25 through 82 removed outlier: 4.021A pdb=" N VAL z 33 " --> pdb=" O LEU z 29 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N ILE z 34 " --> pdb=" O GLU z 30 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLN z 42 " --> pdb=" O GLU z 38 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYS z 55 " --> pdb=" O ILE z 51 " (cutoff:3.500A) Processing helix chain 'z' and resid 83 through 157 removed outlier: 3.636A pdb=" N ALA z 87 " --> pdb=" O GLU z 83 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA z 109 " --> pdb=" O GLN z 105 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N GLN z 110 " --> pdb=" O THR z 106 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ASN z 137 " --> pdb=" O LYS z 133 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N MET z 138 " --> pdb=" O THR z 134 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLN z 140 " --> pdb=" O LYS z 136 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N ALA z 141 " --> pdb=" O ASN z 137 " (cutoff:3.500A) Processing helix chain 'z' and resid 164 through 191 removed outlier: 4.427A pdb=" N ARG z 170 " --> pdb=" O SER z 166 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N MET z 178 " --> pdb=" O LYS z 174 " (cutoff:3.500A) Processing helix chain 'z' and resid 192 through 216 removed outlier: 3.586A pdb=" N VAL z 206 " --> pdb=" O ALA z 202 " (cutoff:3.500A) Processing helix chain 'AF' and resid 2 through 24 removed outlier: 3.767A pdb=" N ALAAF 22 " --> pdb=" O LEUAF 18 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N ASPAF 24 " --> pdb=" O SERAF 20 " (cutoff:3.500A) Processing helix chain 'AF' and resid 25 through 82 removed outlier: 4.021A pdb=" N VALAF 33 " --> pdb=" O LEUAF 29 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N ILEAF 34 " --> pdb=" O GLUAF 30 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLNAF 42 " --> pdb=" O GLUAF 38 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYSAF 55 " --> pdb=" O ILEAF 51 " (cutoff:3.500A) Processing helix chain 'AF' and resid 83 through 157 removed outlier: 3.636A pdb=" N ALAAF 87 " --> pdb=" O GLUAF 83 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ALAAF 109 " --> pdb=" O GLNAF 105 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N GLNAF 110 " --> pdb=" O THRAF 106 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ASNAF 137 " --> pdb=" O LYSAF 133 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N METAF 138 " --> pdb=" O THRAF 134 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLNAF 140 " --> pdb=" O LYSAF 136 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N ALAAF 141 " --> pdb=" O ASNAF 137 " (cutoff:3.500A) Processing helix chain 'AF' and resid 164 through 191 removed outlier: 4.427A pdb=" N ARGAF 170 " --> pdb=" O SERAF 166 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N METAF 178 " --> pdb=" O LYSAF 174 " (cutoff:3.500A) Processing helix chain 'AF' and resid 192 through 216 removed outlier: 3.585A pdb=" N VALAF 206 " --> pdb=" O ALAAF 202 " (cutoff:3.500A) Processing helix chain 'AL' and resid 2 through 24 removed outlier: 3.767A pdb=" N ALAAL 22 " --> pdb=" O LEUAL 18 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N ASPAL 24 " --> pdb=" O SERAL 20 " (cutoff:3.500A) Processing helix chain 'AL' and resid 25 through 82 removed outlier: 4.021A pdb=" N VALAL 33 " --> pdb=" O LEUAL 29 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N ILEAL 34 " --> pdb=" O GLUAL 30 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLNAL 42 " --> pdb=" O GLUAL 38 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYSAL 55 " --> pdb=" O ILEAL 51 " (cutoff:3.500A) Processing helix chain 'AL' and resid 83 through 157 removed outlier: 3.636A pdb=" N ALAAL 87 " --> pdb=" O GLUAL 83 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ALAAL 109 " --> pdb=" O GLNAL 105 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N GLNAL 110 " --> pdb=" O THRAL 106 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ASNAL 137 " --> pdb=" O LYSAL 133 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N METAL 138 " --> pdb=" O THRAL 134 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLNAL 140 " --> pdb=" O LYSAL 136 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N ALAAL 141 " --> pdb=" O ASNAL 137 " (cutoff:3.500A) Processing helix chain 'AL' and resid 164 through 191 removed outlier: 4.427A pdb=" N ARGAL 170 " --> pdb=" O SERAL 166 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N METAL 178 " --> pdb=" O LYSAL 174 " (cutoff:3.500A) Processing helix chain 'AL' and resid 192 through 216 removed outlier: 3.585A pdb=" N VALAL 206 " --> pdb=" O ALAAL 202 " (cutoff:3.500A) Processing helix chain 'AR' and resid 2 through 24 removed outlier: 3.767A pdb=" N ALAAR 22 " --> pdb=" O LEUAR 18 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N ASPAR 24 " --> pdb=" O SERAR 20 " (cutoff:3.500A) Processing helix chain 'AR' and resid 25 through 82 removed outlier: 4.021A pdb=" N VALAR 33 " --> pdb=" O LEUAR 29 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N ILEAR 34 " --> pdb=" O GLUAR 30 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLNAR 42 " --> pdb=" O GLUAR 38 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYSAR 55 " --> pdb=" O ILEAR 51 " (cutoff:3.500A) Processing helix chain 'AR' and resid 83 through 157 removed outlier: 3.635A pdb=" N ALAAR 87 " --> pdb=" O GLUAR 83 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ALAAR 109 " --> pdb=" O GLNAR 105 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N GLNAR 110 " --> pdb=" O THRAR 106 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ASNAR 137 " --> pdb=" O LYSAR 133 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N METAR 138 " --> pdb=" O THRAR 134 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLNAR 140 " --> pdb=" O LYSAR 136 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N ALAAR 141 " --> pdb=" O ASNAR 137 " (cutoff:3.500A) Processing helix chain 'AR' and resid 164 through 191 removed outlier: 4.427A pdb=" N ARGAR 170 " --> pdb=" O SERAR 166 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N METAR 178 " --> pdb=" O LYSAR 174 " (cutoff:3.500A) Processing helix chain 'AR' and resid 192 through 216 removed outlier: 3.585A pdb=" N VALAR 206 " --> pdb=" O ALAAR 202 " (cutoff:3.500A) Processing helix chain 'AX' and resid 2 through 24 removed outlier: 3.767A pdb=" N ALAAX 22 " --> pdb=" O LEUAX 18 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N ASPAX 24 " --> pdb=" O SERAX 20 " (cutoff:3.500A) Processing helix chain 'AX' and resid 25 through 82 removed outlier: 4.021A pdb=" N VALAX 33 " --> pdb=" O LEUAX 29 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N ILEAX 34 " --> pdb=" O GLUAX 30 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLNAX 42 " --> pdb=" O GLUAX 38 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYSAX 55 " --> pdb=" O ILEAX 51 " (cutoff:3.500A) Processing helix chain 'AX' and resid 83 through 157 removed outlier: 3.636A pdb=" N ALAAX 87 " --> pdb=" O GLUAX 83 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALAAX 109 " --> pdb=" O GLNAX 105 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N GLNAX 110 " --> pdb=" O THRAX 106 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ASNAX 137 " --> pdb=" O LYSAX 133 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N METAX 138 " --> pdb=" O THRAX 134 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLNAX 140 " --> pdb=" O LYSAX 136 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N ALAAX 141 " --> pdb=" O ASNAX 137 " (cutoff:3.500A) Processing helix chain 'AX' and resid 164 through 191 removed outlier: 4.427A pdb=" N ARGAX 170 " --> pdb=" O SERAX 166 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N METAX 178 " --> pdb=" O LYSAX 174 " (cutoff:3.500A) Processing helix chain 'AX' and resid 192 through 216 removed outlier: 3.586A pdb=" N VALAX 206 " --> pdb=" O ALAAX 202 " (cutoff:3.500A) Processing helix chain 'A3' and resid 2 through 24 removed outlier: 3.767A pdb=" N ALAA3 22 " --> pdb=" O LEUA3 18 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N ASPA3 24 " --> pdb=" O SERA3 20 " (cutoff:3.500A) Processing helix chain 'A3' and resid 25 through 82 removed outlier: 4.021A pdb=" N VALA3 33 " --> pdb=" O LEUA3 29 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N ILEA3 34 " --> pdb=" O GLUA3 30 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLNA3 42 " --> pdb=" O GLUA3 38 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYSA3 55 " --> pdb=" O ILEA3 51 " (cutoff:3.500A) Processing helix chain 'A3' and resid 83 through 157 removed outlier: 3.636A pdb=" N ALAA3 87 " --> pdb=" O GLUA3 83 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ALAA3 109 " --> pdb=" O GLNA3 105 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N GLNA3 110 " --> pdb=" O THRA3 106 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ASNA3 137 " --> pdb=" O LYSA3 133 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N META3 138 " --> pdb=" O THRA3 134 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLNA3 140 " --> pdb=" O LYSA3 136 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N ALAA3 141 " --> pdb=" O ASNA3 137 " (cutoff:3.500A) Processing helix chain 'A3' and resid 164 through 191 removed outlier: 4.427A pdb=" N ARGA3 170 " --> pdb=" O SERA3 166 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N META3 178 " --> pdb=" O LYSA3 174 " (cutoff:3.500A) Processing helix chain 'A3' and resid 192 through 216 removed outlier: 3.585A pdb=" N VALA3 206 " --> pdb=" O ALAA3 202 " (cutoff:3.500A) Processing helix chain 'B' and resid 2 through 24 removed outlier: 5.780A pdb=" N ASP B 24 " --> pdb=" O SER B 20 " (cutoff:3.500A) Processing helix chain 'B' and resid 25 through 82 removed outlier: 3.710A pdb=" N GLU B 30 " --> pdb=" O GLU B 26 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLN B 42 " --> pdb=" O GLU B 38 " (cutoff:3.500A) Processing helix chain 'B' and resid 83 through 157 removed outlier: 3.630A pdb=" N ASN B 117 " --> pdb=" O THR B 113 " (cutoff:3.500A) Processing helix chain 'B' and resid 163 through 190 Processing helix chain 'B' and resid 194 through 216 removed outlier: 3.745A pdb=" N GLN B 199 " --> pdb=" O ASN B 195 " (cutoff:3.500A) Processing helix chain 'J' and resid 2 through 24 removed outlier: 5.780A pdb=" N ASP J 24 " --> pdb=" O SER J 20 " (cutoff:3.500A) Processing helix chain 'J' and resid 25 through 82 removed outlier: 3.711A pdb=" N GLU J 30 " --> pdb=" O GLU J 26 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N GLN J 42 " --> pdb=" O GLU J 38 " (cutoff:3.500A) Processing helix chain 'J' and resid 83 through 157 removed outlier: 3.630A pdb=" N ASN J 117 " --> pdb=" O THR J 113 " (cutoff:3.500A) Processing helix chain 'J' and resid 163 through 190 Processing helix chain 'J' and resid 194 through 216 removed outlier: 3.745A pdb=" N GLN J 199 " --> pdb=" O ASN J 195 " (cutoff:3.500A) Processing helix chain 'P' and resid 2 through 24 removed outlier: 5.780A pdb=" N ASP P 24 " --> pdb=" O SER P 20 " (cutoff:3.500A) Processing helix chain 'P' and resid 25 through 82 removed outlier: 3.711A pdb=" N GLU P 30 " --> pdb=" O GLU P 26 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLN P 42 " --> pdb=" O GLU P 38 " (cutoff:3.500A) Processing helix chain 'P' and resid 83 through 157 removed outlier: 3.630A pdb=" N ASN P 117 " --> pdb=" O THR P 113 " (cutoff:3.500A) Processing helix chain 'P' and resid 163 through 190 Processing helix chain 'P' and resid 194 through 216 removed outlier: 3.745A pdb=" N GLN P 199 " --> pdb=" O ASN P 195 " (cutoff:3.500A) Processing helix chain 'V' and resid 2 through 24 removed outlier: 5.780A pdb=" N ASP V 24 " --> pdb=" O SER V 20 " (cutoff:3.500A) Processing helix chain 'V' and resid 25 through 82 removed outlier: 3.710A pdb=" N GLU V 30 " --> pdb=" O GLU V 26 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N GLN V 42 " --> pdb=" O GLU V 38 " (cutoff:3.500A) Processing helix chain 'V' and resid 83 through 157 removed outlier: 3.630A pdb=" N ASN V 117 " --> pdb=" O THR V 113 " (cutoff:3.500A) Processing helix chain 'V' and resid 163 through 190 Processing helix chain 'V' and resid 194 through 216 removed outlier: 3.745A pdb=" N GLN V 199 " --> pdb=" O ASN V 195 " (cutoff:3.500A) Processing helix chain '1' and resid 2 through 24 removed outlier: 5.780A pdb=" N ASP 1 24 " --> pdb=" O SER 1 20 " (cutoff:3.500A) Processing helix chain '1' and resid 25 through 82 removed outlier: 3.710A pdb=" N GLU 1 30 " --> pdb=" O GLU 1 26 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLN 1 42 " --> pdb=" O GLU 1 38 " (cutoff:3.500A) Processing helix chain '1' and resid 83 through 157 removed outlier: 3.630A pdb=" N ASN 1 117 " --> pdb=" O THR 1 113 " (cutoff:3.500A) Processing helix chain '1' and resid 163 through 190 Processing helix chain '1' and resid 194 through 216 removed outlier: 3.745A pdb=" N GLN 1 199 " --> pdb=" O ASN 1 195 " (cutoff:3.500A) Processing helix chain '7' and resid 2 through 24 removed outlier: 5.780A pdb=" N ASP 7 24 " --> pdb=" O SER 7 20 " (cutoff:3.500A) Processing helix chain '7' and resid 25 through 82 removed outlier: 3.711A pdb=" N GLU 7 30 " --> pdb=" O GLU 7 26 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N GLN 7 42 " --> pdb=" O GLU 7 38 " (cutoff:3.500A) Processing helix chain '7' and resid 83 through 157 removed outlier: 3.630A pdb=" N ASN 7 117 " --> pdb=" O THR 7 113 " (cutoff:3.500A) Processing helix chain '7' and resid 163 through 190 Processing helix chain '7' and resid 194 through 216 removed outlier: 3.745A pdb=" N GLN 7 199 " --> pdb=" O ASN 7 195 " (cutoff:3.500A) Processing helix chain 'd' and resid 2 through 24 removed outlier: 5.780A pdb=" N ASP d 24 " --> pdb=" O SER d 20 " (cutoff:3.500A) Processing helix chain 'd' and resid 25 through 82 removed outlier: 3.711A pdb=" N GLU d 30 " --> pdb=" O GLU d 26 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLN d 42 " --> pdb=" O GLU d 38 " (cutoff:3.500A) Processing helix chain 'd' and resid 83 through 157 removed outlier: 3.630A pdb=" N ASN d 117 " --> pdb=" O THR d 113 " (cutoff:3.500A) Processing helix chain 'd' and resid 163 through 190 Processing helix chain 'd' and resid 194 through 216 removed outlier: 3.745A pdb=" N GLN d 199 " --> pdb=" O ASN d 195 " (cutoff:3.500A) Processing helix chain 'j' and resid 2 through 24 removed outlier: 5.780A pdb=" N ASP j 24 " --> pdb=" O SER j 20 " (cutoff:3.500A) Processing helix chain 'j' and resid 25 through 82 removed outlier: 3.710A pdb=" N GLU j 30 " --> pdb=" O GLU j 26 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N GLN j 42 " --> pdb=" O GLU j 38 " (cutoff:3.500A) Processing helix chain 'j' and resid 83 through 157 removed outlier: 3.630A pdb=" N ASN j 117 " --> pdb=" O THR j 113 " (cutoff:3.500A) Processing helix chain 'j' and resid 163 through 190 Processing helix chain 'j' and resid 194 through 216 removed outlier: 3.745A pdb=" N GLN j 199 " --> pdb=" O ASN j 195 " (cutoff:3.500A) Processing helix chain 'p' and resid 2 through 24 removed outlier: 5.780A pdb=" N ASP p 24 " --> pdb=" O SER p 20 " (cutoff:3.500A) Processing helix chain 'p' and resid 25 through 82 removed outlier: 3.710A pdb=" N GLU p 30 " --> pdb=" O GLU p 26 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLN p 42 " --> pdb=" O GLU p 38 " (cutoff:3.500A) Processing helix chain 'p' and resid 83 through 157 removed outlier: 3.630A pdb=" N ASN p 117 " --> pdb=" O THR p 113 " (cutoff:3.500A) Processing helix chain 'p' and resid 163 through 190 Processing helix chain 'p' and resid 194 through 216 removed outlier: 3.745A pdb=" N GLN p 199 " --> pdb=" O ASN p 195 " (cutoff:3.500A) Processing helix chain 'v' and resid 2 through 24 removed outlier: 5.780A pdb=" N ASP v 24 " --> pdb=" O SER v 20 " (cutoff:3.500A) Processing helix chain 'v' and resid 25 through 82 removed outlier: 3.711A pdb=" N GLU v 30 " --> pdb=" O GLU v 26 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N GLN v 42 " --> pdb=" O GLU v 38 " (cutoff:3.500A) Processing helix chain 'v' and resid 83 through 157 removed outlier: 3.630A pdb=" N ASN v 117 " --> pdb=" O THR v 113 " (cutoff:3.500A) Processing helix chain 'v' and resid 163 through 190 Processing helix chain 'v' and resid 194 through 216 removed outlier: 3.745A pdb=" N GLN v 199 " --> pdb=" O ASN v 195 " (cutoff:3.500A) Processing helix chain 'AB' and resid 2 through 24 removed outlier: 5.780A pdb=" N ASPAB 24 " --> pdb=" O SERAB 20 " (cutoff:3.500A) Processing helix chain 'AB' and resid 25 through 82 removed outlier: 3.711A pdb=" N GLUAB 30 " --> pdb=" O GLUAB 26 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLNAB 42 " --> pdb=" O GLUAB 38 " (cutoff:3.500A) Processing helix chain 'AB' and resid 83 through 157 removed outlier: 3.630A pdb=" N ASNAB 117 " --> pdb=" O THRAB 113 " (cutoff:3.500A) Processing helix chain 'AB' and resid 163 through 190 Processing helix chain 'AB' and resid 194 through 216 removed outlier: 3.745A pdb=" N GLNAB 199 " --> pdb=" O ASNAB 195 " (cutoff:3.500A) Processing helix chain 'AH' and resid 2 through 24 removed outlier: 5.780A pdb=" N ASPAH 24 " --> pdb=" O SERAH 20 " (cutoff:3.500A) Processing helix chain 'AH' and resid 25 through 82 removed outlier: 3.710A pdb=" N GLUAH 30 " --> pdb=" O GLUAH 26 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N GLNAH 42 " --> pdb=" O GLUAH 38 " (cutoff:3.500A) Processing helix chain 'AH' and resid 83 through 157 removed outlier: 3.630A pdb=" N ASNAH 117 " --> pdb=" O THRAH 113 " (cutoff:3.500A) Processing helix chain 'AH' and resid 163 through 190 Processing helix chain 'AH' and resid 194 through 216 removed outlier: 3.745A pdb=" N GLNAH 199 " --> pdb=" O ASNAH 195 " (cutoff:3.500A) Processing helix chain 'AN' and resid 2 through 24 removed outlier: 5.780A pdb=" N ASPAN 24 " --> pdb=" O SERAN 20 " (cutoff:3.500A) Processing helix chain 'AN' and resid 25 through 82 removed outlier: 3.710A pdb=" N GLUAN 30 " --> pdb=" O GLUAN 26 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLNAN 42 " --> pdb=" O GLUAN 38 " (cutoff:3.500A) Processing helix chain 'AN' and resid 83 through 157 removed outlier: 3.630A pdb=" N ASNAN 117 " --> pdb=" O THRAN 113 " (cutoff:3.500A) Processing helix chain 'AN' and resid 163 through 190 Processing helix chain 'AN' and resid 194 through 216 removed outlier: 3.745A pdb=" N GLNAN 199 " --> pdb=" O ASNAN 195 " (cutoff:3.500A) Processing helix chain 'AT' and resid 2 through 24 removed outlier: 5.780A pdb=" N ASPAT 24 " --> pdb=" O SERAT 20 " (cutoff:3.500A) Processing helix chain 'AT' and resid 25 through 82 removed outlier: 3.711A pdb=" N GLUAT 30 " --> pdb=" O GLUAT 26 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N GLNAT 42 " --> pdb=" O GLUAT 38 " (cutoff:3.500A) Processing helix chain 'AT' and resid 83 through 157 removed outlier: 3.630A pdb=" N ASNAT 117 " --> pdb=" O THRAT 113 " (cutoff:3.500A) Processing helix chain 'AT' and resid 163 through 190 Processing helix chain 'AT' and resid 194 through 216 removed outlier: 3.745A pdb=" N GLNAT 199 " --> pdb=" O ASNAT 195 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 2 through 24 removed outlier: 5.780A pdb=" N ASPAZ 24 " --> pdb=" O SERAZ 20 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 25 through 82 removed outlier: 3.711A pdb=" N GLUAZ 30 " --> pdb=" O GLUAZ 26 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLNAZ 42 " --> pdb=" O GLUAZ 38 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 83 through 157 removed outlier: 3.630A pdb=" N ASNAZ 117 " --> pdb=" O THRAZ 113 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 163 through 190 Processing helix chain 'AZ' and resid 194 through 216 removed outlier: 3.745A pdb=" N GLNAZ 199 " --> pdb=" O ASNAZ 195 " (cutoff:3.500A) Processing helix chain 'A5' and resid 2 through 24 removed outlier: 5.780A pdb=" N ASPA5 24 " --> pdb=" O SERA5 20 " (cutoff:3.500A) Processing helix chain 'A5' and resid 25 through 82 removed outlier: 3.710A pdb=" N GLUA5 30 " --> pdb=" O GLUA5 26 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N GLNA5 42 " --> pdb=" O GLUA5 38 " (cutoff:3.500A) Processing helix chain 'A5' and resid 83 through 157 removed outlier: 3.630A pdb=" N ASNA5 117 " --> pdb=" O THRA5 113 " (cutoff:3.500A) Processing helix chain 'A5' and resid 163 through 190 Processing helix chain 'A5' and resid 194 through 216 removed outlier: 3.745A pdb=" N GLNA5 199 " --> pdb=" O ASNA5 195 " (cutoff:3.500A) Processing helix chain 'D' and resid 2 through 24 removed outlier: 5.526A pdb=" N ASP D 24 " --> pdb=" O SER D 20 " (cutoff:3.500A) Processing helix chain 'D' and resid 25 through 82 removed outlier: 4.364A pdb=" N GLU D 53 " --> pdb=" O ARG D 49 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N GLU D 54 " --> pdb=" O THR D 50 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N LYS D 55 " --> pdb=" O ILE D 51 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N THR D 65 " --> pdb=" O LEU D 61 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLN D 66 " --> pdb=" O ASN D 62 " (cutoff:3.500A) Processing helix chain 'D' and resid 83 through 158 removed outlier: 3.773A pdb=" N ALA D 87 " --> pdb=" O GLU D 83 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N SER D 96 " --> pdb=" O ALA D 92 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N GLN D 110 " --> pdb=" O THR D 106 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N MET D 138 " --> pdb=" O THR D 134 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ALA D 141 " --> pdb=" O ASN D 137 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLY D 158 " --> pdb=" O GLN D 154 " (cutoff:3.500A) Processing helix chain 'D' and resid 163 through 190 removed outlier: 3.687A pdb=" N ALA D 167 " --> pdb=" O SER D 163 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLY D 190 " --> pdb=" O GLY D 186 " (cutoff:3.500A) Processing helix chain 'D' and resid 192 through 216 removed outlier: 3.685A pdb=" N GLN D 199 " --> pdb=" O ASN D 195 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLU D 209 " --> pdb=" O GLY D 205 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N LEU D 210 " --> pdb=" O VAL D 206 " (cutoff:3.500A) Processing helix chain 'K' and resid 2 through 24 removed outlier: 5.526A pdb=" N ASP K 24 " --> pdb=" O SER K 20 " (cutoff:3.500A) Processing helix chain 'K' and resid 25 through 82 removed outlier: 4.365A pdb=" N GLU K 53 " --> pdb=" O ARG K 49 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N GLU K 54 " --> pdb=" O THR K 50 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N LYS K 55 " --> pdb=" O ILE K 51 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N THR K 65 " --> pdb=" O LEU K 61 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLN K 66 " --> pdb=" O ASN K 62 " (cutoff:3.500A) Processing helix chain 'K' and resid 83 through 158 removed outlier: 3.772A pdb=" N ALA K 87 " --> pdb=" O GLU K 83 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N SER K 96 " --> pdb=" O ALA K 92 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N GLN K 110 " --> pdb=" O THR K 106 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N MET K 138 " --> pdb=" O THR K 134 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N ALA K 141 " --> pdb=" O ASN K 137 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLY K 158 " --> pdb=" O GLN K 154 " (cutoff:3.500A) Processing helix chain 'K' and resid 163 through 190 removed outlier: 3.688A pdb=" N ALA K 167 " --> pdb=" O SER K 163 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLY K 190 " --> pdb=" O GLY K 186 " (cutoff:3.500A) Processing helix chain 'K' and resid 192 through 216 removed outlier: 3.685A pdb=" N GLN K 199 " --> pdb=" O ASN K 195 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLU K 209 " --> pdb=" O GLY K 205 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N LEU K 210 " --> pdb=" O VAL K 206 " (cutoff:3.500A) Processing helix chain 'Q' and resid 2 through 24 removed outlier: 5.526A pdb=" N ASP Q 24 " --> pdb=" O SER Q 20 " (cutoff:3.500A) Processing helix chain 'Q' and resid 25 through 82 removed outlier: 4.365A pdb=" N GLU Q 53 " --> pdb=" O ARG Q 49 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N GLU Q 54 " --> pdb=" O THR Q 50 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N LYS Q 55 " --> pdb=" O ILE Q 51 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N THR Q 65 " --> pdb=" O LEU Q 61 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLN Q 66 " --> pdb=" O ASN Q 62 " (cutoff:3.500A) Processing helix chain 'Q' and resid 83 through 158 removed outlier: 3.773A pdb=" N ALA Q 87 " --> pdb=" O GLU Q 83 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N SER Q 96 " --> pdb=" O ALA Q 92 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N GLN Q 110 " --> pdb=" O THR Q 106 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N MET Q 138 " --> pdb=" O THR Q 134 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N ALA Q 141 " --> pdb=" O ASN Q 137 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLY Q 158 " --> pdb=" O GLN Q 154 " (cutoff:3.500A) Processing helix chain 'Q' and resid 163 through 190 removed outlier: 3.687A pdb=" N ALA Q 167 " --> pdb=" O SER Q 163 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLY Q 190 " --> pdb=" O GLY Q 186 " (cutoff:3.500A) Processing helix chain 'Q' and resid 192 through 216 removed outlier: 3.685A pdb=" N GLN Q 199 " --> pdb=" O ASN Q 195 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLU Q 209 " --> pdb=" O GLY Q 205 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N LEU Q 210 " --> pdb=" O VAL Q 206 " (cutoff:3.500A) Processing helix chain 'W' and resid 2 through 24 removed outlier: 5.526A pdb=" N ASP W 24 " --> pdb=" O SER W 20 " (cutoff:3.500A) Processing helix chain 'W' and resid 25 through 82 removed outlier: 4.365A pdb=" N GLU W 53 " --> pdb=" O ARG W 49 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N GLU W 54 " --> pdb=" O THR W 50 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N LYS W 55 " --> pdb=" O ILE W 51 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N THR W 65 " --> pdb=" O LEU W 61 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLN W 66 " --> pdb=" O ASN W 62 " (cutoff:3.500A) Processing helix chain 'W' and resid 83 through 158 removed outlier: 3.773A pdb=" N ALA W 87 " --> pdb=" O GLU W 83 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N SER W 96 " --> pdb=" O ALA W 92 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N GLN W 110 " --> pdb=" O THR W 106 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N MET W 138 " --> pdb=" O THR W 134 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ALA W 141 " --> pdb=" O ASN W 137 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLY W 158 " --> pdb=" O GLN W 154 " (cutoff:3.500A) Processing helix chain 'W' and resid 163 through 190 removed outlier: 3.687A pdb=" N ALA W 167 " --> pdb=" O SER W 163 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLY W 190 " --> pdb=" O GLY W 186 " (cutoff:3.500A) Processing helix chain 'W' and resid 192 through 216 removed outlier: 3.685A pdb=" N GLN W 199 " --> pdb=" O ASN W 195 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLU W 209 " --> pdb=" O GLY W 205 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N LEU W 210 " --> pdb=" O VAL W 206 " (cutoff:3.500A) Processing helix chain '2' and resid 2 through 24 removed outlier: 5.526A pdb=" N ASP 2 24 " --> pdb=" O SER 2 20 " (cutoff:3.500A) Processing helix chain '2' and resid 25 through 82 removed outlier: 4.364A pdb=" N GLU 2 53 " --> pdb=" O ARG 2 49 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N GLU 2 54 " --> pdb=" O THR 2 50 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N LYS 2 55 " --> pdb=" O ILE 2 51 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N THR 2 65 " --> pdb=" O LEU 2 61 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLN 2 66 " --> pdb=" O ASN 2 62 " (cutoff:3.500A) Processing helix chain '2' and resid 83 through 158 removed outlier: 3.773A pdb=" N ALA 2 87 " --> pdb=" O GLU 2 83 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N SER 2 96 " --> pdb=" O ALA 2 92 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N GLN 2 110 " --> pdb=" O THR 2 106 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N MET 2 138 " --> pdb=" O THR 2 134 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ALA 2 141 " --> pdb=" O ASN 2 137 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLY 2 158 " --> pdb=" O GLN 2 154 " (cutoff:3.500A) Processing helix chain '2' and resid 163 through 190 removed outlier: 3.687A pdb=" N ALA 2 167 " --> pdb=" O SER 2 163 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLY 2 190 " --> pdb=" O GLY 2 186 " (cutoff:3.500A) Processing helix chain '2' and resid 192 through 216 removed outlier: 3.685A pdb=" N GLN 2 199 " --> pdb=" O ASN 2 195 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLU 2 209 " --> pdb=" O GLY 2 205 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N LEU 2 210 " --> pdb=" O VAL 2 206 " (cutoff:3.500A) Processing helix chain '8' and resid 2 through 24 removed outlier: 5.526A pdb=" N ASP 8 24 " --> pdb=" O SER 8 20 " (cutoff:3.500A) Processing helix chain '8' and resid 25 through 82 removed outlier: 4.365A pdb=" N GLU 8 53 " --> pdb=" O ARG 8 49 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N GLU 8 54 " --> pdb=" O THR 8 50 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N LYS 8 55 " --> pdb=" O ILE 8 51 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N THR 8 65 " --> pdb=" O LEU 8 61 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLN 8 66 " --> pdb=" O ASN 8 62 " (cutoff:3.500A) Processing helix chain '8' and resid 83 through 158 removed outlier: 3.772A pdb=" N ALA 8 87 " --> pdb=" O GLU 8 83 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N SER 8 96 " --> pdb=" O ALA 8 92 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N GLN 8 110 " --> pdb=" O THR 8 106 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N MET 8 138 " --> pdb=" O THR 8 134 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N ALA 8 141 " --> pdb=" O ASN 8 137 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLY 8 158 " --> pdb=" O GLN 8 154 " (cutoff:3.500A) Processing helix chain '8' and resid 163 through 190 removed outlier: 3.688A pdb=" N ALA 8 167 " --> pdb=" O SER 8 163 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLY 8 190 " --> pdb=" O GLY 8 186 " (cutoff:3.500A) Processing helix chain '8' and resid 192 through 216 removed outlier: 3.685A pdb=" N GLN 8 199 " --> pdb=" O ASN 8 195 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLU 8 209 " --> pdb=" O GLY 8 205 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N LEU 8 210 " --> pdb=" O VAL 8 206 " (cutoff:3.500A) Processing helix chain 'e' and resid 2 through 24 removed outlier: 5.526A pdb=" N ASP e 24 " --> pdb=" O SER e 20 " (cutoff:3.500A) Processing helix chain 'e' and resid 25 through 82 removed outlier: 4.365A pdb=" N GLU e 53 " --> pdb=" O ARG e 49 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N GLU e 54 " --> pdb=" O THR e 50 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N LYS e 55 " --> pdb=" O ILE e 51 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N THR e 65 " --> pdb=" O LEU e 61 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLN e 66 " --> pdb=" O ASN e 62 " (cutoff:3.500A) Processing helix chain 'e' and resid 83 through 158 removed outlier: 3.773A pdb=" N ALA e 87 " --> pdb=" O GLU e 83 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N SER e 96 " --> pdb=" O ALA e 92 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N GLN e 110 " --> pdb=" O THR e 106 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N MET e 138 " --> pdb=" O THR e 134 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N ALA e 141 " --> pdb=" O ASN e 137 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLY e 158 " --> pdb=" O GLN e 154 " (cutoff:3.500A) Processing helix chain 'e' and resid 163 through 190 removed outlier: 3.687A pdb=" N ALA e 167 " --> pdb=" O SER e 163 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLY e 190 " --> pdb=" O GLY e 186 " (cutoff:3.500A) Processing helix chain 'e' and resid 192 through 216 removed outlier: 3.685A pdb=" N GLN e 199 " --> pdb=" O ASN e 195 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLU e 209 " --> pdb=" O GLY e 205 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N LEU e 210 " --> pdb=" O VAL e 206 " (cutoff:3.500A) Processing helix chain 'k' and resid 2 through 24 removed outlier: 5.526A pdb=" N ASP k 24 " --> pdb=" O SER k 20 " (cutoff:3.500A) Processing helix chain 'k' and resid 25 through 82 removed outlier: 4.365A pdb=" N GLU k 53 " --> pdb=" O ARG k 49 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N GLU k 54 " --> pdb=" O THR k 50 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N LYS k 55 " --> pdb=" O ILE k 51 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N THR k 65 " --> pdb=" O LEU k 61 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLN k 66 " --> pdb=" O ASN k 62 " (cutoff:3.500A) Processing helix chain 'k' and resid 83 through 158 removed outlier: 3.773A pdb=" N ALA k 87 " --> pdb=" O GLU k 83 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N SER k 96 " --> pdb=" O ALA k 92 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N GLN k 110 " --> pdb=" O THR k 106 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N MET k 138 " --> pdb=" O THR k 134 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ALA k 141 " --> pdb=" O ASN k 137 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLY k 158 " --> pdb=" O GLN k 154 " (cutoff:3.500A) Processing helix chain 'k' and resid 163 through 190 removed outlier: 3.687A pdb=" N ALA k 167 " --> pdb=" O SER k 163 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLY k 190 " --> pdb=" O GLY k 186 " (cutoff:3.500A) Processing helix chain 'k' and resid 192 through 216 removed outlier: 3.685A pdb=" N GLN k 199 " --> pdb=" O ASN k 195 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLU k 209 " --> pdb=" O GLY k 205 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N LEU k 210 " --> pdb=" O VAL k 206 " (cutoff:3.500A) Processing helix chain 'q' and resid 2 through 24 removed outlier: 5.526A pdb=" N ASP q 24 " --> pdb=" O SER q 20 " (cutoff:3.500A) Processing helix chain 'q' and resid 25 through 82 removed outlier: 4.364A pdb=" N GLU q 53 " --> pdb=" O ARG q 49 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N GLU q 54 " --> pdb=" O THR q 50 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N LYS q 55 " --> pdb=" O ILE q 51 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N THR q 65 " --> pdb=" O LEU q 61 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLN q 66 " --> pdb=" O ASN q 62 " (cutoff:3.500A) Processing helix chain 'q' and resid 83 through 158 removed outlier: 3.773A pdb=" N ALA q 87 " --> pdb=" O GLU q 83 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N SER q 96 " --> pdb=" O ALA q 92 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N GLN q 110 " --> pdb=" O THR q 106 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N MET q 138 " --> pdb=" O THR q 134 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ALA q 141 " --> pdb=" O ASN q 137 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLY q 158 " --> pdb=" O GLN q 154 " (cutoff:3.500A) Processing helix chain 'q' and resid 163 through 190 removed outlier: 3.687A pdb=" N ALA q 167 " --> pdb=" O SER q 163 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLY q 190 " --> pdb=" O GLY q 186 " (cutoff:3.500A) Processing helix chain 'q' and resid 192 through 216 removed outlier: 3.685A pdb=" N GLN q 199 " --> pdb=" O ASN q 195 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLU q 209 " --> pdb=" O GLY q 205 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N LEU q 210 " --> pdb=" O VAL q 206 " (cutoff:3.500A) Processing helix chain 'w' and resid 2 through 24 removed outlier: 5.526A pdb=" N ASP w 24 " --> pdb=" O SER w 20 " (cutoff:3.500A) Processing helix chain 'w' and resid 25 through 82 removed outlier: 4.365A pdb=" N GLU w 53 " --> pdb=" O ARG w 49 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N GLU w 54 " --> pdb=" O THR w 50 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N LYS w 55 " --> pdb=" O ILE w 51 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N THR w 65 " --> pdb=" O LEU w 61 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLN w 66 " --> pdb=" O ASN w 62 " (cutoff:3.500A) Processing helix chain 'w' and resid 83 through 158 removed outlier: 3.772A pdb=" N ALA w 87 " --> pdb=" O GLU w 83 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N SER w 96 " --> pdb=" O ALA w 92 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N GLN w 110 " --> pdb=" O THR w 106 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N MET w 138 " --> pdb=" O THR w 134 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N ALA w 141 " --> pdb=" O ASN w 137 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLY w 158 " --> pdb=" O GLN w 154 " (cutoff:3.500A) Processing helix chain 'w' and resid 163 through 190 removed outlier: 3.688A pdb=" N ALA w 167 " --> pdb=" O SER w 163 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLY w 190 " --> pdb=" O GLY w 186 " (cutoff:3.500A) Processing helix chain 'w' and resid 192 through 216 removed outlier: 3.685A pdb=" N GLN w 199 " --> pdb=" O ASN w 195 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLU w 209 " --> pdb=" O GLY w 205 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N LEU w 210 " --> pdb=" O VAL w 206 " (cutoff:3.500A) Processing helix chain 'AC' and resid 2 through 24 removed outlier: 5.526A pdb=" N ASPAC 24 " --> pdb=" O SERAC 20 " (cutoff:3.500A) Processing helix chain 'AC' and resid 25 through 82 removed outlier: 4.365A pdb=" N GLUAC 53 " --> pdb=" O ARGAC 49 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N GLUAC 54 " --> pdb=" O THRAC 50 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N LYSAC 55 " --> pdb=" O ILEAC 51 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N THRAC 65 " --> pdb=" O LEUAC 61 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLNAC 66 " --> pdb=" O ASNAC 62 " (cutoff:3.500A) Processing helix chain 'AC' and resid 83 through 158 removed outlier: 3.773A pdb=" N ALAAC 87 " --> pdb=" O GLUAC 83 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N SERAC 96 " --> pdb=" O ALAAC 92 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N GLNAC 110 " --> pdb=" O THRAC 106 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N METAC 138 " --> pdb=" O THRAC 134 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N ALAAC 141 " --> pdb=" O ASNAC 137 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLYAC 158 " --> pdb=" O GLNAC 154 " (cutoff:3.500A) Processing helix chain 'AC' and resid 163 through 190 removed outlier: 3.687A pdb=" N ALAAC 167 " --> pdb=" O SERAC 163 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLYAC 190 " --> pdb=" O GLYAC 186 " (cutoff:3.500A) Processing helix chain 'AC' and resid 192 through 216 removed outlier: 3.685A pdb=" N GLNAC 199 " --> pdb=" O ASNAC 195 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLUAC 209 " --> pdb=" O GLYAC 205 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N LEUAC 210 " --> pdb=" O VALAC 206 " (cutoff:3.500A) Processing helix chain 'AI' and resid 2 through 24 removed outlier: 5.526A pdb=" N ASPAI 24 " --> pdb=" O SERAI 20 " (cutoff:3.500A) Processing helix chain 'AI' and resid 25 through 82 removed outlier: 4.365A pdb=" N GLUAI 53 " --> pdb=" O ARGAI 49 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N GLUAI 54 " --> pdb=" O THRAI 50 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N LYSAI 55 " --> pdb=" O ILEAI 51 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N THRAI 65 " --> pdb=" O LEUAI 61 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLNAI 66 " --> pdb=" O ASNAI 62 " (cutoff:3.500A) Processing helix chain 'AI' and resid 83 through 158 removed outlier: 3.773A pdb=" N ALAAI 87 " --> pdb=" O GLUAI 83 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N SERAI 96 " --> pdb=" O ALAAI 92 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N GLNAI 110 " --> pdb=" O THRAI 106 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N METAI 138 " --> pdb=" O THRAI 134 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ALAAI 141 " --> pdb=" O ASNAI 137 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLYAI 158 " --> pdb=" O GLNAI 154 " (cutoff:3.500A) Processing helix chain 'AI' and resid 163 through 190 removed outlier: 3.687A pdb=" N ALAAI 167 " --> pdb=" O SERAI 163 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLYAI 190 " --> pdb=" O GLYAI 186 " (cutoff:3.500A) Processing helix chain 'AI' and resid 192 through 216 removed outlier: 3.685A pdb=" N GLNAI 199 " --> pdb=" O ASNAI 195 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLUAI 209 " --> pdb=" O GLYAI 205 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N LEUAI 210 " --> pdb=" O VALAI 206 " (cutoff:3.500A) Processing helix chain 'AO' and resid 2 through 24 removed outlier: 5.526A pdb=" N ASPAO 24 " --> pdb=" O SERAO 20 " (cutoff:3.500A) Processing helix chain 'AO' and resid 25 through 82 removed outlier: 4.364A pdb=" N GLUAO 53 " --> pdb=" O ARGAO 49 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N GLUAO 54 " --> pdb=" O THRAO 50 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N LYSAO 55 " --> pdb=" O ILEAO 51 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N THRAO 65 " --> pdb=" O LEUAO 61 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLNAO 66 " --> pdb=" O ASNAO 62 " (cutoff:3.500A) Processing helix chain 'AO' and resid 83 through 158 removed outlier: 3.773A pdb=" N ALAAO 87 " --> pdb=" O GLUAO 83 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N SERAO 96 " --> pdb=" O ALAAO 92 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N GLNAO 110 " --> pdb=" O THRAO 106 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N METAO 138 " --> pdb=" O THRAO 134 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ALAAO 141 " --> pdb=" O ASNAO 137 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLYAO 158 " --> pdb=" O GLNAO 154 " (cutoff:3.500A) Processing helix chain 'AO' and resid 163 through 190 removed outlier: 3.687A pdb=" N ALAAO 167 " --> pdb=" O SERAO 163 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLYAO 190 " --> pdb=" O GLYAO 186 " (cutoff:3.500A) Processing helix chain 'AO' and resid 192 through 216 removed outlier: 3.685A pdb=" N GLNAO 199 " --> pdb=" O ASNAO 195 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLUAO 209 " --> pdb=" O GLYAO 205 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N LEUAO 210 " --> pdb=" O VALAO 206 " (cutoff:3.500A) Processing helix chain 'AU' and resid 2 through 24 removed outlier: 5.526A pdb=" N ASPAU 24 " --> pdb=" O SERAU 20 " (cutoff:3.500A) Processing helix chain 'AU' and resid 25 through 82 removed outlier: 4.365A pdb=" N GLUAU 53 " --> pdb=" O ARGAU 49 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N GLUAU 54 " --> pdb=" O THRAU 50 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N LYSAU 55 " --> pdb=" O ILEAU 51 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N THRAU 65 " --> pdb=" O LEUAU 61 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLNAU 66 " --> pdb=" O ASNAU 62 " (cutoff:3.500A) Processing helix chain 'AU' and resid 83 through 158 removed outlier: 3.772A pdb=" N ALAAU 87 " --> pdb=" O GLUAU 83 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N SERAU 96 " --> pdb=" O ALAAU 92 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N GLNAU 110 " --> pdb=" O THRAU 106 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N METAU 138 " --> pdb=" O THRAU 134 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N ALAAU 141 " --> pdb=" O ASNAU 137 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLYAU 158 " --> pdb=" O GLNAU 154 " (cutoff:3.500A) Processing helix chain 'AU' and resid 163 through 190 removed outlier: 3.688A pdb=" N ALAAU 167 " --> pdb=" O SERAU 163 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLYAU 190 " --> pdb=" O GLYAU 186 " (cutoff:3.500A) Processing helix chain 'AU' and resid 192 through 216 removed outlier: 3.685A pdb=" N GLNAU 199 " --> pdb=" O ASNAU 195 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLUAU 209 " --> pdb=" O GLYAU 205 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N LEUAU 210 " --> pdb=" O VALAU 206 " (cutoff:3.500A) Processing helix chain 'A0' and resid 2 through 24 removed outlier: 5.526A pdb=" N ASPA0 24 " --> pdb=" O SERA0 20 " (cutoff:3.500A) Processing helix chain 'A0' and resid 25 through 82 removed outlier: 4.365A pdb=" N GLUA0 53 " --> pdb=" O ARGA0 49 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N GLUA0 54 " --> pdb=" O THRA0 50 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N LYSA0 55 " --> pdb=" O ILEA0 51 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N THRA0 65 " --> pdb=" O LEUA0 61 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLNA0 66 " --> pdb=" O ASNA0 62 " (cutoff:3.500A) Processing helix chain 'A0' and resid 83 through 158 removed outlier: 3.773A pdb=" N ALAA0 87 " --> pdb=" O GLUA0 83 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N SERA0 96 " --> pdb=" O ALAA0 92 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N GLNA0 110 " --> pdb=" O THRA0 106 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N META0 138 " --> pdb=" O THRA0 134 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N ALAA0 141 " --> pdb=" O ASNA0 137 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLYA0 158 " --> pdb=" O GLNA0 154 " (cutoff:3.500A) Processing helix chain 'A0' and resid 163 through 190 removed outlier: 3.687A pdb=" N ALAA0 167 " --> pdb=" O SERA0 163 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLYA0 190 " --> pdb=" O GLYA0 186 " (cutoff:3.500A) Processing helix chain 'A0' and resid 192 through 216 removed outlier: 3.685A pdb=" N GLNA0 199 " --> pdb=" O ASNA0 195 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLUA0 209 " --> pdb=" O GLYA0 205 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N LEUA0 210 " --> pdb=" O VALA0 206 " (cutoff:3.500A) Processing helix chain 'A6' and resid 2 through 24 removed outlier: 5.526A pdb=" N ASPA6 24 " --> pdb=" O SERA6 20 " (cutoff:3.500A) Processing helix chain 'A6' and resid 25 through 82 removed outlier: 4.365A pdb=" N GLUA6 53 " --> pdb=" O ARGA6 49 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N GLUA6 54 " --> pdb=" O THRA6 50 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N LYSA6 55 " --> pdb=" O ILEA6 51 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N THRA6 65 " --> pdb=" O LEUA6 61 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLNA6 66 " --> pdb=" O ASNA6 62 " (cutoff:3.500A) Processing helix chain 'A6' and resid 83 through 158 removed outlier: 3.773A pdb=" N ALAA6 87 " --> pdb=" O GLUA6 83 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N SERA6 96 " --> pdb=" O ALAA6 92 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N GLNA6 110 " --> pdb=" O THRA6 106 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N META6 138 " --> pdb=" O THRA6 134 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ALAA6 141 " --> pdb=" O ASNA6 137 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLYA6 158 " --> pdb=" O GLNA6 154 " (cutoff:3.500A) Processing helix chain 'A6' and resid 163 through 190 removed outlier: 3.687A pdb=" N ALAA6 167 " --> pdb=" O SERA6 163 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLYA6 190 " --> pdb=" O GLYA6 186 " (cutoff:3.500A) Processing helix chain 'A6' and resid 192 through 216 removed outlier: 3.685A pdb=" N GLNA6 199 " --> pdb=" O ASNA6 195 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLUA6 209 " --> pdb=" O GLYA6 205 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N LEUA6 210 " --> pdb=" O VALA6 206 " (cutoff:3.500A) Processing helix chain 'C' and resid 2 through 24 removed outlier: 5.806A pdb=" N ASP C 24 " --> pdb=" O SER C 20 " (cutoff:3.500A) Processing helix chain 'C' and resid 25 through 82 Processing helix chain 'C' and resid 83 through 158 removed outlier: 4.207A pdb=" N ALA C 87 " --> pdb=" O GLU C 83 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ARG C 88 " --> pdb=" O GLU C 84 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLU C 89 " --> pdb=" O ASN C 85 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ASN C 117 " --> pdb=" O THR C 113 " (cutoff:3.500A) removed outlier: 5.388A pdb=" N GLY C 158 " --> pdb=" O GLN C 154 " (cutoff:3.500A) Processing helix chain 'C' and resid 163 through 190 removed outlier: 3.842A pdb=" N ALA C 167 " --> pdb=" O SER C 163 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ARG C 170 " --> pdb=" O SER C 166 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLY C 190 " --> pdb=" O GLY C 186 " (cutoff:3.500A) Processing helix chain 'C' and resid 192 through 216 removed outlier: 3.728A pdb=" N GLN C 196 " --> pdb=" O GLY C 192 " (cutoff:3.500A) Processing helix chain 'L' and resid 2 through 24 removed outlier: 5.806A pdb=" N ASP L 24 " --> pdb=" O SER L 20 " (cutoff:3.500A) Processing helix chain 'L' and resid 25 through 82 Processing helix chain 'L' and resid 83 through 158 removed outlier: 4.207A pdb=" N ALA L 87 " --> pdb=" O GLU L 83 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ARG L 88 " --> pdb=" O GLU L 84 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N GLU L 89 " --> pdb=" O ASN L 85 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ASN L 117 " --> pdb=" O THR L 113 " (cutoff:3.500A) removed outlier: 5.389A pdb=" N GLY L 158 " --> pdb=" O GLN L 154 " (cutoff:3.500A) Processing helix chain 'L' and resid 163 through 190 removed outlier: 3.842A pdb=" N ALA L 167 " --> pdb=" O SER L 163 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG L 170 " --> pdb=" O SER L 166 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLY L 190 " --> pdb=" O GLY L 186 " (cutoff:3.500A) Processing helix chain 'L' and resid 192 through 216 removed outlier: 3.728A pdb=" N GLN L 196 " --> pdb=" O GLY L 192 " (cutoff:3.500A) Processing helix chain 'R' and resid 2 through 24 removed outlier: 5.806A pdb=" N ASP R 24 " --> pdb=" O SER R 20 " (cutoff:3.500A) Processing helix chain 'R' and resid 25 through 82 Processing helix chain 'R' and resid 83 through 158 removed outlier: 4.207A pdb=" N ALA R 87 " --> pdb=" O GLU R 83 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ARG R 88 " --> pdb=" O GLU R 84 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLU R 89 " --> pdb=" O ASN R 85 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ASN R 117 " --> pdb=" O THR R 113 " (cutoff:3.500A) removed outlier: 5.389A pdb=" N GLY R 158 " --> pdb=" O GLN R 154 " (cutoff:3.500A) Processing helix chain 'R' and resid 163 through 190 removed outlier: 3.842A pdb=" N ALA R 167 " --> pdb=" O SER R 163 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ARG R 170 " --> pdb=" O SER R 166 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLY R 190 " --> pdb=" O GLY R 186 " (cutoff:3.500A) Processing helix chain 'R' and resid 192 through 216 removed outlier: 3.728A pdb=" N GLN R 196 " --> pdb=" O GLY R 192 " (cutoff:3.500A) Processing helix chain 'X' and resid 2 through 24 removed outlier: 5.806A pdb=" N ASP X 24 " --> pdb=" O SER X 20 " (cutoff:3.500A) Processing helix chain 'X' and resid 25 through 82 Processing helix chain 'X' and resid 83 through 158 removed outlier: 4.207A pdb=" N ALA X 87 " --> pdb=" O GLU X 83 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ARG X 88 " --> pdb=" O GLU X 84 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLU X 89 " --> pdb=" O ASN X 85 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ASN X 117 " --> pdb=" O THR X 113 " (cutoff:3.500A) removed outlier: 5.388A pdb=" N GLY X 158 " --> pdb=" O GLN X 154 " (cutoff:3.500A) Processing helix chain 'X' and resid 163 through 190 removed outlier: 3.843A pdb=" N ALA X 167 " --> pdb=" O SER X 163 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG X 170 " --> pdb=" O SER X 166 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLY X 190 " --> pdb=" O GLY X 186 " (cutoff:3.500A) Processing helix chain 'X' and resid 192 through 216 removed outlier: 3.728A pdb=" N GLN X 196 " --> pdb=" O GLY X 192 " (cutoff:3.500A) Processing helix chain '3' and resid 2 through 24 removed outlier: 5.806A pdb=" N ASP 3 24 " --> pdb=" O SER 3 20 " (cutoff:3.500A) Processing helix chain '3' and resid 25 through 82 Processing helix chain '3' and resid 83 through 158 removed outlier: 4.207A pdb=" N ALA 3 87 " --> pdb=" O GLU 3 83 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ARG 3 88 " --> pdb=" O GLU 3 84 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLU 3 89 " --> pdb=" O ASN 3 85 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ASN 3 117 " --> pdb=" O THR 3 113 " (cutoff:3.500A) removed outlier: 5.388A pdb=" N GLY 3 158 " --> pdb=" O GLN 3 154 " (cutoff:3.500A) Processing helix chain '3' and resid 163 through 190 removed outlier: 3.842A pdb=" N ALA 3 167 " --> pdb=" O SER 3 163 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ARG 3 170 " --> pdb=" O SER 3 166 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLY 3 190 " --> pdb=" O GLY 3 186 " (cutoff:3.500A) Processing helix chain '3' and resid 192 through 216 removed outlier: 3.728A pdb=" N GLN 3 196 " --> pdb=" O GLY 3 192 " (cutoff:3.500A) Processing helix chain '9' and resid 2 through 24 removed outlier: 5.806A pdb=" N ASP 9 24 " --> pdb=" O SER 9 20 " (cutoff:3.500A) Processing helix chain '9' and resid 25 through 82 Processing helix chain '9' and resid 83 through 158 removed outlier: 4.207A pdb=" N ALA 9 87 " --> pdb=" O GLU 9 83 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ARG 9 88 " --> pdb=" O GLU 9 84 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N GLU 9 89 " --> pdb=" O ASN 9 85 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ASN 9 117 " --> pdb=" O THR 9 113 " (cutoff:3.500A) removed outlier: 5.389A pdb=" N GLY 9 158 " --> pdb=" O GLN 9 154 " (cutoff:3.500A) Processing helix chain '9' and resid 163 through 190 removed outlier: 3.842A pdb=" N ALA 9 167 " --> pdb=" O SER 9 163 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG 9 170 " --> pdb=" O SER 9 166 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLY 9 190 " --> pdb=" O GLY 9 186 " (cutoff:3.500A) Processing helix chain '9' and resid 192 through 216 removed outlier: 3.728A pdb=" N GLN 9 196 " --> pdb=" O GLY 9 192 " (cutoff:3.500A) Processing helix chain 'f' and resid 2 through 24 removed outlier: 5.806A pdb=" N ASP f 24 " --> pdb=" O SER f 20 " (cutoff:3.500A) Processing helix chain 'f' and resid 25 through 82 Processing helix chain 'f' and resid 83 through 158 removed outlier: 4.207A pdb=" N ALA f 87 " --> pdb=" O GLU f 83 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ARG f 88 " --> pdb=" O GLU f 84 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLU f 89 " --> pdb=" O ASN f 85 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ASN f 117 " --> pdb=" O THR f 113 " (cutoff:3.500A) removed outlier: 5.389A pdb=" N GLY f 158 " --> pdb=" O GLN f 154 " (cutoff:3.500A) Processing helix chain 'f' and resid 163 through 190 removed outlier: 3.842A pdb=" N ALA f 167 " --> pdb=" O SER f 163 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ARG f 170 " --> pdb=" O SER f 166 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLY f 190 " --> pdb=" O GLY f 186 " (cutoff:3.500A) Processing helix chain 'f' and resid 192 through 216 removed outlier: 3.728A pdb=" N GLN f 196 " --> pdb=" O GLY f 192 " (cutoff:3.500A) Processing helix chain 'l' and resid 2 through 24 removed outlier: 5.806A pdb=" N ASP l 24 " --> pdb=" O SER l 20 " (cutoff:3.500A) Processing helix chain 'l' and resid 25 through 82 Processing helix chain 'l' and resid 83 through 158 removed outlier: 4.207A pdb=" N ALA l 87 " --> pdb=" O GLU l 83 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ARG l 88 " --> pdb=" O GLU l 84 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLU l 89 " --> pdb=" O ASN l 85 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ASN l 117 " --> pdb=" O THR l 113 " (cutoff:3.500A) removed outlier: 5.388A pdb=" N GLY l 158 " --> pdb=" O GLN l 154 " (cutoff:3.500A) Processing helix chain 'l' and resid 163 through 190 removed outlier: 3.843A pdb=" N ALA l 167 " --> pdb=" O SER l 163 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG l 170 " --> pdb=" O SER l 166 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLY l 190 " --> pdb=" O GLY l 186 " (cutoff:3.500A) Processing helix chain 'l' and resid 192 through 216 removed outlier: 3.728A pdb=" N GLN l 196 " --> pdb=" O GLY l 192 " (cutoff:3.500A) Processing helix chain 'r' and resid 2 through 24 removed outlier: 5.806A pdb=" N ASP r 24 " --> pdb=" O SER r 20 " (cutoff:3.500A) Processing helix chain 'r' and resid 25 through 82 Processing helix chain 'r' and resid 83 through 158 removed outlier: 4.207A pdb=" N ALA r 87 " --> pdb=" O GLU r 83 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ARG r 88 " --> pdb=" O GLU r 84 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLU r 89 " --> pdb=" O ASN r 85 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ASN r 117 " --> pdb=" O THR r 113 " (cutoff:3.500A) removed outlier: 5.388A pdb=" N GLY r 158 " --> pdb=" O GLN r 154 " (cutoff:3.500A) Processing helix chain 'r' and resid 163 through 190 removed outlier: 3.842A pdb=" N ALA r 167 " --> pdb=" O SER r 163 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ARG r 170 " --> pdb=" O SER r 166 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLY r 190 " --> pdb=" O GLY r 186 " (cutoff:3.500A) Processing helix chain 'r' and resid 192 through 216 removed outlier: 3.728A pdb=" N GLN r 196 " --> pdb=" O GLY r 192 " (cutoff:3.500A) Processing helix chain 'x' and resid 2 through 24 removed outlier: 5.806A pdb=" N ASP x 24 " --> pdb=" O SER x 20 " (cutoff:3.500A) Processing helix chain 'x' and resid 25 through 82 Processing helix chain 'x' and resid 83 through 158 removed outlier: 4.207A pdb=" N ALA x 87 " --> pdb=" O GLU x 83 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ARG x 88 " --> pdb=" O GLU x 84 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N GLU x 89 " --> pdb=" O ASN x 85 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ASN x 117 " --> pdb=" O THR x 113 " (cutoff:3.500A) removed outlier: 5.389A pdb=" N GLY x 158 " --> pdb=" O GLN x 154 " (cutoff:3.500A) Processing helix chain 'x' and resid 163 through 190 removed outlier: 3.842A pdb=" N ALA x 167 " --> pdb=" O SER x 163 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG x 170 " --> pdb=" O SER x 166 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLY x 190 " --> pdb=" O GLY x 186 " (cutoff:3.500A) Processing helix chain 'x' and resid 192 through 216 removed outlier: 3.728A pdb=" N GLN x 196 " --> pdb=" O GLY x 192 " (cutoff:3.500A) Processing helix chain 'AD' and resid 2 through 24 removed outlier: 5.806A pdb=" N ASPAD 24 " --> pdb=" O SERAD 20 " (cutoff:3.500A) Processing helix chain 'AD' and resid 25 through 82 Processing helix chain 'AD' and resid 83 through 158 removed outlier: 4.207A pdb=" N ALAAD 87 " --> pdb=" O GLUAD 83 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ARGAD 88 " --> pdb=" O GLUAD 84 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLUAD 89 " --> pdb=" O ASNAD 85 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ASNAD 117 " --> pdb=" O THRAD 113 " (cutoff:3.500A) removed outlier: 5.389A pdb=" N GLYAD 158 " --> pdb=" O GLNAD 154 " (cutoff:3.500A) Processing helix chain 'AD' and resid 163 through 190 removed outlier: 3.842A pdb=" N ALAAD 167 " --> pdb=" O SERAD 163 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ARGAD 170 " --> pdb=" O SERAD 166 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLYAD 190 " --> pdb=" O GLYAD 186 " (cutoff:3.500A) Processing helix chain 'AD' and resid 192 through 216 removed outlier: 3.728A pdb=" N GLNAD 196 " --> pdb=" O GLYAD 192 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 2 through 24 removed outlier: 5.806A pdb=" N ASPAJ 24 " --> pdb=" O SERAJ 20 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 25 through 82 Processing helix chain 'AJ' and resid 83 through 158 removed outlier: 4.207A pdb=" N ALAAJ 87 " --> pdb=" O GLUAJ 83 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ARGAJ 88 " --> pdb=" O GLUAJ 84 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLUAJ 89 " --> pdb=" O ASNAJ 85 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ASNAJ 117 " --> pdb=" O THRAJ 113 " (cutoff:3.500A) removed outlier: 5.388A pdb=" N GLYAJ 158 " --> pdb=" O GLNAJ 154 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 163 through 190 removed outlier: 3.843A pdb=" N ALAAJ 167 " --> pdb=" O SERAJ 163 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARGAJ 170 " --> pdb=" O SERAJ 166 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLYAJ 190 " --> pdb=" O GLYAJ 186 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 192 through 216 removed outlier: 3.728A pdb=" N GLNAJ 196 " --> pdb=" O GLYAJ 192 " (cutoff:3.500A) Processing helix chain 'AP' and resid 2 through 24 removed outlier: 5.806A pdb=" N ASPAP 24 " --> pdb=" O SERAP 20 " (cutoff:3.500A) Processing helix chain 'AP' and resid 25 through 82 Processing helix chain 'AP' and resid 83 through 158 removed outlier: 4.207A pdb=" N ALAAP 87 " --> pdb=" O GLUAP 83 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ARGAP 88 " --> pdb=" O GLUAP 84 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLUAP 89 " --> pdb=" O ASNAP 85 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ASNAP 117 " --> pdb=" O THRAP 113 " (cutoff:3.500A) removed outlier: 5.388A pdb=" N GLYAP 158 " --> pdb=" O GLNAP 154 " (cutoff:3.500A) Processing helix chain 'AP' and resid 163 through 190 removed outlier: 3.842A pdb=" N ALAAP 167 " --> pdb=" O SERAP 163 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ARGAP 170 " --> pdb=" O SERAP 166 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLYAP 190 " --> pdb=" O GLYAP 186 " (cutoff:3.500A) Processing helix chain 'AP' and resid 192 through 216 removed outlier: 3.728A pdb=" N GLNAP 196 " --> pdb=" O GLYAP 192 " (cutoff:3.500A) Processing helix chain 'AV' and resid 2 through 24 removed outlier: 5.806A pdb=" N ASPAV 24 " --> pdb=" O SERAV 20 " (cutoff:3.500A) Processing helix chain 'AV' and resid 25 through 82 Processing helix chain 'AV' and resid 83 through 158 removed outlier: 4.207A pdb=" N ALAAV 87 " --> pdb=" O GLUAV 83 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ARGAV 88 " --> pdb=" O GLUAV 84 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N GLUAV 89 " --> pdb=" O ASNAV 85 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ASNAV 117 " --> pdb=" O THRAV 113 " (cutoff:3.500A) removed outlier: 5.389A pdb=" N GLYAV 158 " --> pdb=" O GLNAV 154 " (cutoff:3.500A) Processing helix chain 'AV' and resid 163 through 190 removed outlier: 3.842A pdb=" N ALAAV 167 " --> pdb=" O SERAV 163 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARGAV 170 " --> pdb=" O SERAV 166 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLYAV 190 " --> pdb=" O GLYAV 186 " (cutoff:3.500A) Processing helix chain 'AV' and resid 192 through 216 removed outlier: 3.728A pdb=" N GLNAV 196 " --> pdb=" O GLYAV 192 " (cutoff:3.500A) Processing helix chain 'A1' and resid 2 through 24 removed outlier: 5.806A pdb=" N ASPA1 24 " --> pdb=" O SERA1 20 " (cutoff:3.500A) Processing helix chain 'A1' and resid 25 through 82 Processing helix chain 'A1' and resid 83 through 158 removed outlier: 4.207A pdb=" N ALAA1 87 " --> pdb=" O GLUA1 83 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ARGA1 88 " --> pdb=" O GLUA1 84 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLUA1 89 " --> pdb=" O ASNA1 85 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ASNA1 117 " --> pdb=" O THRA1 113 " (cutoff:3.500A) removed outlier: 5.389A pdb=" N GLYA1 158 " --> pdb=" O GLNA1 154 " (cutoff:3.500A) Processing helix chain 'A1' and resid 163 through 190 removed outlier: 3.842A pdb=" N ALAA1 167 " --> pdb=" O SERA1 163 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ARGA1 170 " --> pdb=" O SERA1 166 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLYA1 190 " --> pdb=" O GLYA1 186 " (cutoff:3.500A) Processing helix chain 'A1' and resid 192 through 216 removed outlier: 3.728A pdb=" N GLNA1 196 " --> pdb=" O GLYA1 192 " (cutoff:3.500A) Processing helix chain 'A7' and resid 2 through 24 removed outlier: 5.806A pdb=" N ASPA7 24 " --> pdb=" O SERA7 20 " (cutoff:3.500A) Processing helix chain 'A7' and resid 25 through 82 Processing helix chain 'A7' and resid 83 through 158 removed outlier: 4.207A pdb=" N ALAA7 87 " --> pdb=" O GLUA7 83 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ARGA7 88 " --> pdb=" O GLUA7 84 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLUA7 89 " --> pdb=" O ASNA7 85 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ASNA7 117 " --> pdb=" O THRA7 113 " (cutoff:3.500A) removed outlier: 5.388A pdb=" N GLYA7 158 " --> pdb=" O GLNA7 154 " (cutoff:3.500A) Processing helix chain 'A7' and resid 163 through 190 removed outlier: 3.843A pdb=" N ALAA7 167 " --> pdb=" O SERA7 163 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARGA7 170 " --> pdb=" O SERA7 166 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLYA7 190 " --> pdb=" O GLYA7 186 " (cutoff:3.500A) Processing helix chain 'A7' and resid 192 through 216 removed outlier: 3.728A pdb=" N GLNA7 196 " --> pdb=" O GLYA7 192 " (cutoff:3.500A) Processing helix chain 'A' and resid 2 through 24 removed outlier: 5.422A pdb=" N ASP A 24 " --> pdb=" O SER A 20 " (cutoff:3.500A) Processing helix chain 'A' and resid 25 through 81 removed outlier: 4.010A pdb=" N ARG A 74 " --> pdb=" O LYS A 70 " (cutoff:3.500A) Processing helix chain 'A' and resid 85 through 157 removed outlier: 6.434A pdb=" N GLU A 89 " --> pdb=" O ASN A 85 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ALA A 90 " --> pdb=" O LEU A 86 " (cutoff:3.500A) Processing helix chain 'A' and resid 163 through 177 removed outlier: 3.946A pdb=" N LEU A 176 " --> pdb=" O GLU A 172 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N ASP A 177 " --> pdb=" O ASN A 173 " (cutoff:3.500A) Processing helix chain 'A' and resid 185 through 211 removed outlier: 3.534A pdb=" N PHE A 191 " --> pdb=" O GLU A 187 " (cutoff:3.500A) Processing helix chain 'I' and resid 2 through 24 removed outlier: 5.422A pdb=" N ASP I 24 " --> pdb=" O SER I 20 " (cutoff:3.500A) Processing helix chain 'I' and resid 25 through 81 removed outlier: 4.010A pdb=" N ARG I 74 " --> pdb=" O LYS I 70 " (cutoff:3.500A) Processing helix chain 'I' and resid 85 through 157 removed outlier: 6.434A pdb=" N GLU I 89 " --> pdb=" O ASN I 85 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ALA I 90 " --> pdb=" O LEU I 86 " (cutoff:3.500A) Processing helix chain 'I' and resid 163 through 177 removed outlier: 3.946A pdb=" N LEU I 176 " --> pdb=" O GLU I 172 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N ASP I 177 " --> pdb=" O ASN I 173 " (cutoff:3.500A) Processing helix chain 'I' and resid 185 through 211 removed outlier: 3.533A pdb=" N PHE I 191 " --> pdb=" O GLU I 187 " (cutoff:3.500A) Processing helix chain 'O' and resid 2 through 24 removed outlier: 5.422A pdb=" N ASP O 24 " --> pdb=" O SER O 20 " (cutoff:3.500A) Processing helix chain 'O' and resid 25 through 81 removed outlier: 4.009A pdb=" N ARG O 74 " --> pdb=" O LYS O 70 " (cutoff:3.500A) Processing helix chain 'O' and resid 85 through 157 removed outlier: 6.433A pdb=" N GLU O 89 " --> pdb=" O ASN O 85 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ALA O 90 " --> pdb=" O LEU O 86 " (cutoff:3.500A) Processing helix chain 'O' and resid 163 through 177 removed outlier: 3.946A pdb=" N LEU O 176 " --> pdb=" O GLU O 172 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N ASP O 177 " --> pdb=" O ASN O 173 " (cutoff:3.500A) Processing helix chain 'O' and resid 185 through 211 removed outlier: 3.533A pdb=" N PHE O 191 " --> pdb=" O GLU O 187 " (cutoff:3.500A) Processing helix chain 'U' and resid 2 through 24 removed outlier: 5.421A pdb=" N ASP U 24 " --> pdb=" O SER U 20 " (cutoff:3.500A) Processing helix chain 'U' and resid 25 through 81 removed outlier: 4.010A pdb=" N ARG U 74 " --> pdb=" O LYS U 70 " (cutoff:3.500A) Processing helix chain 'U' and resid 85 through 157 removed outlier: 6.434A pdb=" N GLU U 89 " --> pdb=" O ASN U 85 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ALA U 90 " --> pdb=" O LEU U 86 " (cutoff:3.500A) Processing helix chain 'U' and resid 163 through 177 removed outlier: 3.945A pdb=" N LEU U 176 " --> pdb=" O GLU U 172 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N ASP U 177 " --> pdb=" O ASN U 173 " (cutoff:3.500A) Processing helix chain 'U' and resid 185 through 211 removed outlier: 3.533A pdb=" N PHE U 191 " --> pdb=" O GLU U 187 " (cutoff:3.500A) Processing helix chain '0' and resid 2 through 24 removed outlier: 5.422A pdb=" N ASP 0 24 " --> pdb=" O SER 0 20 " (cutoff:3.500A) Processing helix chain '0' and resid 25 through 81 removed outlier: 4.010A pdb=" N ARG 0 74 " --> pdb=" O LYS 0 70 " (cutoff:3.500A) Processing helix chain '0' and resid 85 through 157 removed outlier: 6.434A pdb=" N GLU 0 89 " --> pdb=" O ASN 0 85 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ALA 0 90 " --> pdb=" O LEU 0 86 " (cutoff:3.500A) Processing helix chain '0' and resid 163 through 177 removed outlier: 3.946A pdb=" N LEU 0 176 " --> pdb=" O GLU 0 172 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N ASP 0 177 " --> pdb=" O ASN 0 173 " (cutoff:3.500A) Processing helix chain '0' and resid 185 through 211 removed outlier: 3.534A pdb=" N PHE 0 191 " --> pdb=" O GLU 0 187 " (cutoff:3.500A) Processing helix chain '6' and resid 2 through 24 removed outlier: 5.422A pdb=" N ASP 6 24 " --> pdb=" O SER 6 20 " (cutoff:3.500A) Processing helix chain '6' and resid 25 through 81 removed outlier: 4.010A pdb=" N ARG 6 74 " --> pdb=" O LYS 6 70 " (cutoff:3.500A) Processing helix chain '6' and resid 85 through 157 removed outlier: 6.434A pdb=" N GLU 6 89 " --> pdb=" O ASN 6 85 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ALA 6 90 " --> pdb=" O LEU 6 86 " (cutoff:3.500A) Processing helix chain '6' and resid 163 through 177 removed outlier: 3.946A pdb=" N LEU 6 176 " --> pdb=" O GLU 6 172 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N ASP 6 177 " --> pdb=" O ASN 6 173 " (cutoff:3.500A) Processing helix chain '6' and resid 185 through 211 removed outlier: 3.533A pdb=" N PHE 6 191 " --> pdb=" O GLU 6 187 " (cutoff:3.500A) Processing helix chain 'c' and resid 2 through 24 removed outlier: 5.422A pdb=" N ASP c 24 " --> pdb=" O SER c 20 " (cutoff:3.500A) Processing helix chain 'c' and resid 25 through 81 removed outlier: 4.009A pdb=" N ARG c 74 " --> pdb=" O LYS c 70 " (cutoff:3.500A) Processing helix chain 'c' and resid 85 through 157 removed outlier: 6.433A pdb=" N GLU c 89 " --> pdb=" O ASN c 85 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ALA c 90 " --> pdb=" O LEU c 86 " (cutoff:3.500A) Processing helix chain 'c' and resid 163 through 177 removed outlier: 3.946A pdb=" N LEU c 176 " --> pdb=" O GLU c 172 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N ASP c 177 " --> pdb=" O ASN c 173 " (cutoff:3.500A) Processing helix chain 'c' and resid 185 through 211 removed outlier: 3.533A pdb=" N PHE c 191 " --> pdb=" O GLU c 187 " (cutoff:3.500A) Processing helix chain 'i' and resid 2 through 24 removed outlier: 5.421A pdb=" N ASP i 24 " --> pdb=" O SER i 20 " (cutoff:3.500A) Processing helix chain 'i' and resid 25 through 81 removed outlier: 4.010A pdb=" N ARG i 74 " --> pdb=" O LYS i 70 " (cutoff:3.500A) Processing helix chain 'i' and resid 85 through 157 removed outlier: 6.434A pdb=" N GLU i 89 " --> pdb=" O ASN i 85 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ALA i 90 " --> pdb=" O LEU i 86 " (cutoff:3.500A) Processing helix chain 'i' and resid 163 through 177 removed outlier: 3.945A pdb=" N LEU i 176 " --> pdb=" O GLU i 172 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N ASP i 177 " --> pdb=" O ASN i 173 " (cutoff:3.500A) Processing helix chain 'i' and resid 185 through 211 removed outlier: 3.533A pdb=" N PHE i 191 " --> pdb=" O GLU i 187 " (cutoff:3.500A) Processing helix chain 'o' and resid 2 through 24 removed outlier: 5.422A pdb=" N ASP o 24 " --> pdb=" O SER o 20 " (cutoff:3.500A) Processing helix chain 'o' and resid 25 through 81 removed outlier: 4.010A pdb=" N ARG o 74 " --> pdb=" O LYS o 70 " (cutoff:3.500A) Processing helix chain 'o' and resid 85 through 157 removed outlier: 6.434A pdb=" N GLU o 89 " --> pdb=" O ASN o 85 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ALA o 90 " --> pdb=" O LEU o 86 " (cutoff:3.500A) Processing helix chain 'o' and resid 163 through 177 removed outlier: 3.946A pdb=" N LEU o 176 " --> pdb=" O GLU o 172 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N ASP o 177 " --> pdb=" O ASN o 173 " (cutoff:3.500A) Processing helix chain 'o' and resid 185 through 211 removed outlier: 3.534A pdb=" N PHE o 191 " --> pdb=" O GLU o 187 " (cutoff:3.500A) Processing helix chain 'u' and resid 2 through 24 removed outlier: 5.422A pdb=" N ASP u 24 " --> pdb=" O SER u 20 " (cutoff:3.500A) Processing helix chain 'u' and resid 25 through 81 removed outlier: 4.010A pdb=" N ARG u 74 " --> pdb=" O LYS u 70 " (cutoff:3.500A) Processing helix chain 'u' and resid 85 through 157 removed outlier: 6.434A pdb=" N GLU u 89 " --> pdb=" O ASN u 85 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ALA u 90 " --> pdb=" O LEU u 86 " (cutoff:3.500A) Processing helix chain 'u' and resid 163 through 177 removed outlier: 3.946A pdb=" N LEU u 176 " --> pdb=" O GLU u 172 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N ASP u 177 " --> pdb=" O ASN u 173 " (cutoff:3.500A) Processing helix chain 'u' and resid 185 through 211 removed outlier: 3.533A pdb=" N PHE u 191 " --> pdb=" O GLU u 187 " (cutoff:3.500A) Processing helix chain 'AA' and resid 2 through 24 removed outlier: 5.422A pdb=" N ASPAA 24 " --> pdb=" O SERAA 20 " (cutoff:3.500A) Processing helix chain 'AA' and resid 25 through 81 removed outlier: 4.009A pdb=" N ARGAA 74 " --> pdb=" O LYSAA 70 " (cutoff:3.500A) Processing helix chain 'AA' and resid 85 through 157 removed outlier: 6.433A pdb=" N GLUAA 89 " --> pdb=" O ASNAA 85 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ALAAA 90 " --> pdb=" O LEUAA 86 " (cutoff:3.500A) Processing helix chain 'AA' and resid 163 through 177 removed outlier: 3.946A pdb=" N LEUAA 176 " --> pdb=" O GLUAA 172 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N ASPAA 177 " --> pdb=" O ASNAA 173 " (cutoff:3.500A) Processing helix chain 'AA' and resid 185 through 211 removed outlier: 3.533A pdb=" N PHEAA 191 " --> pdb=" O GLUAA 187 " (cutoff:3.500A) Processing helix chain 'AG' and resid 2 through 24 removed outlier: 5.421A pdb=" N ASPAG 24 " --> pdb=" O SERAG 20 " (cutoff:3.500A) Processing helix chain 'AG' and resid 25 through 81 removed outlier: 4.010A pdb=" N ARGAG 74 " --> pdb=" O LYSAG 70 " (cutoff:3.500A) Processing helix chain 'AG' and resid 85 through 157 removed outlier: 6.434A pdb=" N GLUAG 89 " --> pdb=" O ASNAG 85 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ALAAG 90 " --> pdb=" O LEUAG 86 " (cutoff:3.500A) Processing helix chain 'AG' and resid 163 through 177 removed outlier: 3.945A pdb=" N LEUAG 176 " --> pdb=" O GLUAG 172 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N ASPAG 177 " --> pdb=" O ASNAG 173 " (cutoff:3.500A) Processing helix chain 'AG' and resid 185 through 211 removed outlier: 3.533A pdb=" N PHEAG 191 " --> pdb=" O GLUAG 187 " (cutoff:3.500A) Processing helix chain 'AM' and resid 2 through 24 removed outlier: 5.422A pdb=" N ASPAM 24 " --> pdb=" O SERAM 20 " (cutoff:3.500A) Processing helix chain 'AM' and resid 25 through 81 removed outlier: 4.010A pdb=" N ARGAM 74 " --> pdb=" O LYSAM 70 " (cutoff:3.500A) Processing helix chain 'AM' and resid 85 through 157 removed outlier: 6.434A pdb=" N GLUAM 89 " --> pdb=" O ASNAM 85 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ALAAM 90 " --> pdb=" O LEUAM 86 " (cutoff:3.500A) Processing helix chain 'AM' and resid 163 through 177 removed outlier: 3.946A pdb=" N LEUAM 176 " --> pdb=" O GLUAM 172 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N ASPAM 177 " --> pdb=" O ASNAM 173 " (cutoff:3.500A) Processing helix chain 'AM' and resid 185 through 211 removed outlier: 3.534A pdb=" N PHEAM 191 " --> pdb=" O GLUAM 187 " (cutoff:3.500A) Processing helix chain 'AS' and resid 2 through 24 removed outlier: 5.422A pdb=" N ASPAS 24 " --> pdb=" O SERAS 20 " (cutoff:3.500A) Processing helix chain 'AS' and resid 25 through 81 removed outlier: 4.010A pdb=" N ARGAS 74 " --> pdb=" O LYSAS 70 " (cutoff:3.500A) Processing helix chain 'AS' and resid 85 through 157 removed outlier: 6.434A pdb=" N GLUAS 89 " --> pdb=" O ASNAS 85 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ALAAS 90 " --> pdb=" O LEUAS 86 " (cutoff:3.500A) Processing helix chain 'AS' and resid 163 through 177 removed outlier: 3.946A pdb=" N LEUAS 176 " --> pdb=" O GLUAS 172 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N ASPAS 177 " --> pdb=" O ASNAS 173 " (cutoff:3.500A) Processing helix chain 'AS' and resid 185 through 211 removed outlier: 3.533A pdb=" N PHEAS 191 " --> pdb=" O GLUAS 187 " (cutoff:3.500A) Processing helix chain 'AY' and resid 2 through 24 removed outlier: 5.422A pdb=" N ASPAY 24 " --> pdb=" O SERAY 20 " (cutoff:3.500A) Processing helix chain 'AY' and resid 25 through 81 removed outlier: 4.009A pdb=" N ARGAY 74 " --> pdb=" O LYSAY 70 " (cutoff:3.500A) Processing helix chain 'AY' and resid 85 through 157 removed outlier: 6.433A pdb=" N GLUAY 89 " --> pdb=" O ASNAY 85 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ALAAY 90 " --> pdb=" O LEUAY 86 " (cutoff:3.500A) Processing helix chain 'AY' and resid 163 through 177 removed outlier: 3.946A pdb=" N LEUAY 176 " --> pdb=" O GLUAY 172 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N ASPAY 177 " --> pdb=" O ASNAY 173 " (cutoff:3.500A) Processing helix chain 'AY' and resid 185 through 211 removed outlier: 3.533A pdb=" N PHEAY 191 " --> pdb=" O GLUAY 187 " (cutoff:3.500A) Processing helix chain 'A4' and resid 2 through 24 removed outlier: 5.421A pdb=" N ASPA4 24 " --> pdb=" O SERA4 20 " (cutoff:3.500A) Processing helix chain 'A4' and resid 25 through 81 removed outlier: 4.010A pdb=" N ARGA4 74 " --> pdb=" O LYSA4 70 " (cutoff:3.500A) Processing helix chain 'A4' and resid 85 through 157 removed outlier: 6.434A pdb=" N GLUA4 89 " --> pdb=" O ASNA4 85 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ALAA4 90 " --> pdb=" O LEUA4 86 " (cutoff:3.500A) Processing helix chain 'A4' and resid 163 through 177 removed outlier: 3.945A pdb=" N LEUA4 176 " --> pdb=" O GLUA4 172 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N ASPA4 177 " --> pdb=" O ASNA4 173 " (cutoff:3.500A) Processing helix chain 'A4' and resid 185 through 211 removed outlier: 3.533A pdb=" N PHEA4 191 " --> pdb=" O GLUA4 187 " (cutoff:3.500A) 16768 hydrogen bonds defined for protein. 50304 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: 71.55 Time building geometry restraints manager: 52.26 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 34724 1.34 - 1.46: 42460 1.46 - 1.59: 80800 1.59 - 1.71: 48 1.71 - 1.84: 960 Bond restraints: 158992 Sorted by residual: bond pdb=" CA GLN T 196 " pdb=" C GLN T 196 " ideal model delta sigma weight residual 1.523 1.480 0.044 1.30e-02 5.92e+03 1.12e+01 bond pdb=" CA GLN h 196 " pdb=" C GLN h 196 " ideal model delta sigma weight residual 1.523 1.480 0.044 1.30e-02 5.92e+03 1.12e+01 bond pdb=" CA GLNA3 196 " pdb=" C GLNA3 196 " ideal model delta sigma weight residual 1.523 1.480 0.044 1.30e-02 5.92e+03 1.12e+01 bond pdb=" CA GLNAF 196 " pdb=" C GLNAF 196 " ideal model delta sigma weight residual 1.523 1.480 0.044 1.30e-02 5.92e+03 1.12e+01 bond pdb=" CA GLN z 196 " pdb=" C GLN z 196 " ideal model delta sigma weight residual 1.523 1.480 0.044 1.30e-02 5.92e+03 1.12e+01 ... (remaining 158987 not shown) Histogram of bond angle deviations from ideal: 93.90 - 102.38: 512 102.38 - 110.86: 52212 110.86 - 119.34: 83432 119.34 - 127.82: 76980 127.82 - 136.30: 304 Bond angle restraints: 213440 Sorted by residual: angle pdb=" N GLUAA 83 " pdb=" CA GLUAA 83 " pdb=" C GLUAA 83 " ideal model delta sigma weight residual 110.59 100.90 9.69 1.45e+00 4.76e-01 4.46e+01 angle pdb=" N GLU O 83 " pdb=" CA GLU O 83 " pdb=" C GLU O 83 " ideal model delta sigma weight residual 110.59 100.90 9.69 1.45e+00 4.76e-01 4.46e+01 angle pdb=" N GLU c 83 " pdb=" CA GLU c 83 " pdb=" C GLU c 83 " ideal model delta sigma weight residual 110.59 100.90 9.69 1.45e+00 4.76e-01 4.46e+01 angle pdb=" N GLUAY 83 " pdb=" CA GLUAY 83 " pdb=" C GLUAY 83 " ideal model delta sigma weight residual 110.59 100.90 9.69 1.45e+00 4.76e-01 4.46e+01 angle pdb=" N GLU o 83 " pdb=" CA GLU o 83 " pdb=" C GLU o 83 " ideal model delta sigma weight residual 110.59 100.94 9.65 1.45e+00 4.76e-01 4.43e+01 ... (remaining 213435 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 32.59: 97008 32.59 - 65.18: 3264 65.18 - 97.77: 720 97.77 - 130.36: 48 130.36 - 162.95: 16 Dihedral angle restraints: 101056 sinusoidal: 41056 harmonic: 60000 Sorted by residual: dihedral pdb=" C2' ADP I 301 " pdb=" C1' ADP I 301 " pdb=" N9 ADP I 301 " pdb=" C4 ADP I 301 " ideal model delta sinusoidal sigma weight residual 91.55 -105.50 -162.95 1 2.00e+01 2.50e-03 4.69e+01 dihedral pdb=" C2' ADP 6 301 " pdb=" C1' ADP 6 301 " pdb=" N9 ADP 6 301 " pdb=" C4 ADP 6 301 " ideal model delta sinusoidal sigma weight residual 91.55 -105.50 -162.95 1 2.00e+01 2.50e-03 4.69e+01 dihedral pdb=" C2' ADPAS 301 " pdb=" C1' ADPAS 301 " pdb=" N9 ADPAS 301 " pdb=" C4 ADPAS 301 " ideal model delta sinusoidal sigma weight residual 91.55 -105.50 -162.95 1 2.00e+01 2.50e-03 4.69e+01 ... (remaining 101053 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.063: 17248 0.063 - 0.126: 5972 0.126 - 0.189: 1196 0.189 - 0.252: 264 0.252 - 0.315: 72 Chirality restraints: 24752 Sorted by residual: chirality pdb=" CA GLUAN 169 " pdb=" N GLUAN 169 " pdb=" C GLUAN 169 " pdb=" CB GLUAN 169 " both_signs ideal model delta sigma weight residual False 2.51 2.20 0.31 2.00e-01 2.50e+01 2.47e+00 chirality pdb=" CA GLU p 169 " pdb=" N GLU p 169 " pdb=" C GLU p 169 " pdb=" CB GLU p 169 " both_signs ideal model delta sigma weight residual False 2.51 2.20 0.31 2.00e-01 2.50e+01 2.47e+00 chirality pdb=" CA GLU B 169 " pdb=" N GLU B 169 " pdb=" C GLU B 169 " pdb=" CB GLU B 169 " both_signs ideal model delta sigma weight residual False 2.51 2.20 0.31 2.00e-01 2.50e+01 2.47e+00 ... (remaining 24749 not shown) Planarity restraints: 28560 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRPAQ 71 " 0.118 2.00e-02 2.50e+03 5.60e-02 7.85e+01 pdb=" CG TRPAQ 71 " -0.073 2.00e-02 2.50e+03 pdb=" CD1 TRPAQ 71 " -0.012 2.00e-02 2.50e+03 pdb=" CD2 TRPAQ 71 " -0.065 2.00e-02 2.50e+03 pdb=" NE1 TRPAQ 71 " 0.010 2.00e-02 2.50e+03 pdb=" CE2 TRPAQ 71 " -0.015 2.00e-02 2.50e+03 pdb=" CE3 TRPAQ 71 " -0.057 2.00e-02 2.50e+03 pdb=" CZ2 TRPAQ 71 " 0.039 2.00e-02 2.50e+03 pdb=" CZ3 TRPAQ 71 " 0.003 2.00e-02 2.50e+03 pdb=" CH2 TRPAQ 71 " 0.051 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP s 71 " 0.118 2.00e-02 2.50e+03 5.60e-02 7.85e+01 pdb=" CG TRP s 71 " -0.073 2.00e-02 2.50e+03 pdb=" CD1 TRP s 71 " -0.012 2.00e-02 2.50e+03 pdb=" CD2 TRP s 71 " -0.065 2.00e-02 2.50e+03 pdb=" NE1 TRP s 71 " 0.010 2.00e-02 2.50e+03 pdb=" CE2 TRP s 71 " -0.015 2.00e-02 2.50e+03 pdb=" CE3 TRP s 71 " -0.057 2.00e-02 2.50e+03 pdb=" CZ2 TRP s 71 " 0.039 2.00e-02 2.50e+03 pdb=" CZ3 TRP s 71 " 0.003 2.00e-02 2.50e+03 pdb=" CH2 TRP s 71 " 0.051 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP G 71 " 0.118 2.00e-02 2.50e+03 5.60e-02 7.85e+01 pdb=" CG TRP G 71 " -0.073 2.00e-02 2.50e+03 pdb=" CD1 TRP G 71 " -0.012 2.00e-02 2.50e+03 pdb=" CD2 TRP G 71 " -0.065 2.00e-02 2.50e+03 pdb=" NE1 TRP G 71 " 0.010 2.00e-02 2.50e+03 pdb=" CE2 TRP G 71 " -0.015 2.00e-02 2.50e+03 pdb=" CE3 TRP G 71 " -0.057 2.00e-02 2.50e+03 pdb=" CZ2 TRP G 71 " 0.039 2.00e-02 2.50e+03 pdb=" CZ3 TRP G 71 " 0.003 2.00e-02 2.50e+03 pdb=" CH2 TRP G 71 " 0.051 2.00e-02 2.50e+03 ... (remaining 28557 not shown) Histogram of nonbonded interaction distances: 1.23 - 1.97: 160 1.97 - 2.70: 2476 2.70 - 3.43: 246644 3.43 - 4.17: 361236 4.17 - 4.90: 660976 Nonbonded interactions: 1271492 Sorted by model distance: nonbonded pdb=" O LYS 5 55 " pdb=" OE1 GLN 5 59 " model vdw 1.232 3.040 nonbonded pdb=" O LYS H 55 " pdb=" OE1 GLN H 59 " model vdw 1.232 3.040 nonbonded pdb=" O LYSAR 55 " pdb=" OE1 GLNAR 59 " model vdw 1.232 3.040 nonbonded pdb=" O LYS t 55 " pdb=" OE1 GLN t 59 " model vdw 1.232 3.040 nonbonded pdb=" O LYSA3 55 " pdb=" OE1 GLNA3 59 " model vdw 1.232 3.040 ... (remaining 1271487 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain '0' and resid 2 through 212) selection = (chain '1' and resid 2 through 212) selection = (chain '2' and resid 2 through 212) selection = (chain '3' and resid 2 through 212) selection = (chain '4' and resid 2 through 212) selection = (chain '5' and resid 2 through 212) selection = (chain '6' and resid 2 through 212) selection = (chain '7' and resid 2 through 212) selection = (chain '8' and resid 2 through 212) selection = (chain '9' and resid 2 through 212) selection = (chain 'A' and resid 2 through 212) selection = (chain 'A0' and resid 2 through 212) selection = (chain 'A1' and resid 2 through 212) selection = (chain 'A2' and resid 2 through 212) selection = (chain 'A3' and resid 2 through 212) selection = (chain 'A4' and resid 2 through 212) selection = (chain 'A5' and resid 2 through 212) selection = (chain 'A6' and resid 2 through 212) selection = (chain 'A7' and resid 2 through 212) selection = (chain 'AA' and resid 2 through 212) selection = (chain 'AB' and resid 2 through 212) selection = (chain 'AC' and resid 2 through 212) selection = (chain 'AD' and resid 2 through 212) selection = (chain 'AE' and resid 2 through 212) selection = (chain 'AF' and resid 2 through 212) selection = (chain 'AG' and resid 2 through 212) selection = (chain 'AH' and resid 2 through 212) selection = (chain 'AI' and resid 2 through 212) selection = (chain 'AJ' and resid 2 through 212) selection = (chain 'AK' and resid 2 through 212) selection = (chain 'AL' and resid 2 through 212) selection = (chain 'AM' and resid 2 through 212) selection = (chain 'AN' and resid 2 through 212) selection = (chain 'AO' and resid 2 through 212) selection = (chain 'AP' and resid 2 through 212) selection = (chain 'AQ' and resid 2 through 212) selection = (chain 'AR' and resid 2 through 212) selection = (chain 'AS' and resid 2 through 212) selection = (chain 'AT' and resid 2 through 212) selection = (chain 'AU' and resid 2 through 212) selection = (chain 'AV' and resid 2 through 212) selection = (chain 'AW' and resid 2 through 212) selection = (chain 'AX' and resid 2 through 212) selection = (chain 'AY' and resid 2 through 212) selection = (chain 'AZ' and resid 2 through 212) selection = (chain 'B' and resid 2 through 212) selection = (chain 'C' and resid 2 through 212) selection = (chain 'D' and resid 2 through 212) selection = (chain 'E' and resid 2 through 212) selection = (chain 'F' and resid 2 through 212) selection = (chain 'G' and resid 2 through 212) selection = (chain 'H' and resid 2 through 212) selection = (chain 'I' and resid 2 through 212) selection = (chain 'J' and resid 2 through 212) selection = (chain 'K' and resid 2 through 212) selection = (chain 'L' and resid 2 through 212) selection = (chain 'M' and resid 2 through 212) selection = (chain 'N' and resid 2 through 212) selection = (chain 'O' and resid 2 through 212) selection = (chain 'P' and resid 2 through 212) selection = (chain 'Q' and resid 2 through 212) selection = (chain 'R' and resid 2 through 212) selection = (chain 'S' and resid 2 through 212) selection = (chain 'T' and resid 2 through 212) selection = (chain 'U' and resid 2 through 212) selection = (chain 'V' and resid 2 through 212) selection = (chain 'W' and resid 2 through 212) selection = (chain 'X' and resid 2 through 212) selection = (chain 'Y' and resid 2 through 212) selection = (chain 'Z' and resid 2 through 212) selection = (chain 'a' and resid 2 through 212) selection = (chain 'b' and resid 2 through 212) selection = (chain 'c' and resid 2 through 212) selection = (chain 'd' and resid 2 through 212) selection = (chain 'e' and resid 2 through 212) selection = (chain 'f' and resid 2 through 212) selection = (chain 'g' and resid 2 through 212) selection = (chain 'h' and resid 2 through 212) selection = (chain 'i' and resid 2 through 212) selection = (chain 'j' and resid 2 through 212) selection = (chain 'k' and resid 2 through 212) selection = (chain 'l' and resid 2 through 212) selection = (chain 'm' and resid 2 through 212) selection = (chain 'n' and resid 2 through 212) selection = (chain 'o' and resid 2 through 212) selection = (chain 'p' and resid 2 through 212) selection = (chain 'q' and resid 2 through 212) selection = (chain 'r' and resid 2 through 212) selection = (chain 's' and resid 2 through 212) selection = (chain 't' and resid 2 through 212) selection = (chain 'u' and resid 2 through 212) selection = (chain 'v' and resid 2 through 212) selection = (chain 'w' and resid 2 through 212) selection = (chain 'x' and resid 2 through 212) selection = (chain 'y' and resid 2 through 212) selection = (chain 'z' and resid 2 through 212) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.010 Normalize map: mean=0, sd=1: 1.980 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.110 Extract box with map and model: 16.500 Check model and map are aligned: 1.760 Set scattering table: 1.110 Process input model: 347.410 Find NCS groups from input model: 10.180 Set up NCS constraints: 0.500 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.300 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 381.880 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4624 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 : 0.017 0.046 158992 Z= 1.097 Angle : 1.235 9.689 213440 Z= 0.783 Chirality : 0.067 0.315 24752 Planarity : 0.011 0.155 28560 Dihedral : 17.468 162.953 61632 Min Nonbonded Distance : 1.232 Molprobity Statistics. All-atom Clashscore : 13.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.28 % Favored : 97.72 % Rotamer: Outliers : 1.39 % Allowed : 5.37 % Favored : 93.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.03 (0.05), residues: 20384 helix: 1.66 (0.03), residues: 18992 sheet: None (None), residues: 0 loop : -2.87 (0.11), residues: 1392 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.118 0.017 TRPAQ 71 PHE 0.030 0.005 PHEAG 197 TYR 0.066 0.019 TYR W 104 ARG 0.064 0.001 ARG 1 44 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 40768 Ramachandran restraints generated. 20384 Oldfield, 0 Emsley, 20384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 40768 Ramachandran restraints generated. 20384 Oldfield, 0 Emsley, 20384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 10708 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 224 poor density : 10484 time to evaluate : 13.568 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: 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clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 50 THR cc_start: 0.5685 (p) cc_final: 0.5170 (p) REVERT: A 14 ASN cc_start: 0.5669 (m-40) cc_final: 0.5362 (m-40) REVERT: A 50 THR cc_start: 0.6129 (p) cc_final: 0.4889 (t) REVERT: B 33 VAL cc_start: 0.6573 (t) cc_final: 0.6317 (t) REVERT: B 108 LEU cc_start: 0.6713 (tp) cc_final: 0.5987 (mt) REVERT: B 129 ILE cc_start: 0.6636 (mt) cc_final: 0.6179 (mt) REVERT: D 181 THR cc_start: 0.7061 (p) cc_final: 0.6490 (p) REVERT: C 50 THR cc_start: 0.5875 (p) cc_final: 0.5606 (p) REVERT: C 122 LEU cc_start: 0.6305 (tp) cc_final: 0.6009 (tp) REVERT: G 138 MET cc_start: 0.3751 (ptp) cc_final: 0.3508 (ptp) REVERT: H 50 THR cc_start: 0.5763 (p) cc_final: 0.5270 (p) REVERT: I 24 ASP cc_start: 0.3007 (t0) cc_final: 0.2641 (t0) REVERT: I 138 MET cc_start: 0.5513 (ptp) cc_final: 0.4694 (ptm) REVERT: J 33 VAL cc_start: 0.6516 (t) cc_final: 0.6310 (t) REVERT: J 108 LEU cc_start: 0.6436 (tp) cc_final: 0.5724 (mt) REVERT: J 129 ILE cc_start: 0.6818 (mt) cc_final: 0.6429 (mt) REVERT: K 129 ILE cc_start: 0.6230 (mm) cc_final: 0.5029 (mm) REVERT: K 173 ASN cc_start: 0.4713 (m110) cc_final: 0.3658 (m110) REVERT: K 181 THR cc_start: 0.7200 (p) cc_final: 0.6641 (p) REVERT: L 108 LEU cc_start: 0.5344 (tp) cc_final: 0.5085 (tt) REVERT: M 33 VAL cc_start: 0.6524 (t) cc_final: 0.5782 (t) REVERT: M 193 ILE cc_start: 0.5674 (pt) cc_final: 0.5290 (mp) REVERT: N 50 THR cc_start: 0.5594 (p) cc_final: 0.5073 (p) REVERT: O 138 MET cc_start: 0.5430 (ptp) cc_final: 0.4991 (ptm) REVERT: P 33 VAL cc_start: 0.6977 (t) cc_final: 0.6510 (t) REVERT: P 108 LEU cc_start: 0.6695 (tp) cc_final: 0.5773 (mt) REVERT: Q 33 VAL cc_start: 0.5770 (t) cc_final: 0.5533 (t) REVERT: Q 43 LEU cc_start: 0.6102 (tp) cc_final: 0.5851 (tp) REVERT: Q 176 LEU cc_start: 0.6475 (mt) cc_final: 0.5915 (tp) REVERT: Q 181 THR cc_start: 0.7153 (p) cc_final: 0.6757 (p) REVERT: R 50 THR cc_start: 0.5572 (p) cc_final: 0.5243 (p) REVERT: T 50 THR cc_start: 0.5683 (p) cc_final: 0.5023 (t) REVERT: V 33 VAL cc_start: 0.6542 (t) cc_final: 0.6210 (t) REVERT: V 108 LEU cc_start: 0.6764 (tp) cc_final: 0.5796 (mt) REVERT: V 129 ILE cc_start: 0.6704 (mt) cc_final: 0.6290 (mt) REVERT: V 130 SER cc_start: 0.4913 (p) cc_final: 0.4540 (p) REVERT: W 181 THR cc_start: 0.7403 (p) cc_final: 0.6858 (p) REVERT: X 108 LEU cc_start: 0.5440 (tp) cc_final: 0.4298 (tt) REVERT: X 129 ILE cc_start: 0.6623 (mt) cc_final: 0.6318 (tt) REVERT: Z 50 THR cc_start: 0.5695 (p) cc_final: 0.5189 (p) REVERT: 0 14 ASN cc_start: 0.5661 (m-40) cc_final: 0.5337 (m-40) REVERT: 0 50 THR cc_start: 0.6124 (p) cc_final: 0.4910 (t) REVERT: 0 138 MET cc_start: 0.4324 (ptp) cc_final: 0.3742 (ptm) REVERT: 0 159 LEU cc_start: 0.5006 (OUTLIER) cc_final: 0.4796 (mt) REVERT: 1 33 VAL cc_start: 0.6580 (t) cc_final: 0.6321 (t) REVERT: 1 108 LEU cc_start: 0.6706 (tp) cc_final: 0.5991 (mt) REVERT: 1 129 ILE cc_start: 0.6642 (mt) cc_final: 0.6169 (mt) REVERT: 2 181 THR cc_start: 0.7073 (p) cc_final: 0.6595 (p) REVERT: 3 50 THR cc_start: 0.5879 (p) cc_final: 0.5597 (p) REVERT: 3 122 LEU cc_start: 0.6305 (tp) cc_final: 0.6022 (tp) REVERT: 4 138 MET cc_start: 0.3728 (ptp) cc_final: 0.3482 (ptp) REVERT: 5 50 THR cc_start: 0.5762 (p) cc_final: 0.5274 (p) REVERT: 6 24 ASP cc_start: 0.3003 (t0) cc_final: 0.2648 (t0) REVERT: 6 138 MET cc_start: 0.5517 (ptp) cc_final: 0.4691 (ptm) REVERT: 7 33 VAL cc_start: 0.6517 (t) cc_final: 0.6306 (t) REVERT: 7 108 LEU cc_start: 0.6425 (tp) cc_final: 0.5715 (mt) REVERT: 7 129 ILE cc_start: 0.6819 (mt) cc_final: 0.6443 (mt) REVERT: 8 129 ILE cc_start: 0.6215 (mm) cc_final: 0.5013 (mm) REVERT: 8 173 ASN cc_start: 0.4717 (m110) cc_final: 0.3675 (m110) REVERT: 8 181 THR cc_start: 0.7197 (p) cc_final: 0.6658 (p) REVERT: 9 108 LEU cc_start: 0.5348 (tp) cc_final: 0.5096 (tt) REVERT: a 33 VAL cc_start: 0.6542 (t) cc_final: 0.5795 (t) REVERT: a 193 ILE cc_start: 0.5658 (pt) cc_final: 0.5322 (mp) REVERT: b 50 THR cc_start: 0.5585 (p) cc_final: 0.5071 (p) REVERT: c 138 MET cc_start: 0.5437 (ptp) cc_final: 0.4984 (ptm) REVERT: d 33 VAL cc_start: 0.6971 (t) cc_final: 0.6511 (t) REVERT: d 108 LEU cc_start: 0.6699 (tp) cc_final: 0.5767 (mt) REVERT: e 33 VAL cc_start: 0.5759 (t) cc_final: 0.5521 (t) REVERT: e 43 LEU cc_start: 0.6090 (tp) cc_final: 0.5838 (tp) REVERT: e 176 LEU cc_start: 0.6474 (mt) cc_final: 0.5915 (tp) REVERT: e 181 THR cc_start: 0.7152 (p) cc_final: 0.6764 (p) REVERT: f 50 THR cc_start: 0.5558 (p) cc_final: 0.5239 (p) REVERT: h 50 THR cc_start: 0.5691 (p) cc_final: 0.5027 (t) REVERT: j 33 VAL cc_start: 0.6537 (t) cc_final: 0.6210 (t) REVERT: j 108 LEU cc_start: 0.6767 (tp) cc_final: 0.5804 (mt) REVERT: j 129 ILE cc_start: 0.6699 (mt) cc_final: 0.6286 (mt) REVERT: j 130 SER cc_start: 0.4906 (p) cc_final: 0.4530 (p) REVERT: k 181 THR cc_start: 0.7393 (p) cc_final: 0.6839 (p) REVERT: l 108 LEU cc_start: 0.5450 (tp) cc_final: 0.4298 (tt) REVERT: l 129 ILE cc_start: 0.6619 (mt) cc_final: 0.6313 (tt) REVERT: n 50 THR cc_start: 0.5691 (p) cc_final: 0.5182 (p) REVERT: o 14 ASN cc_start: 0.5687 (m-40) cc_final: 0.5365 (m-40) REVERT: o 50 THR cc_start: 0.6102 (p) cc_final: 0.4925 (t) REVERT: o 138 MET cc_start: 0.4342 (ptp) cc_final: 0.3736 (ptm) REVERT: o 159 LEU cc_start: 0.5012 (OUTLIER) cc_final: 0.4791 (mt) REVERT: p 33 VAL cc_start: 0.6574 (t) cc_final: 0.6323 (t) REVERT: p 108 LEU cc_start: 0.6701 (tp) cc_final: 0.5995 (mt) REVERT: p 129 ILE cc_start: 0.6655 (mt) cc_final: 0.6173 (mt) REVERT: q 181 THR cc_start: 0.7063 (p) cc_final: 0.6605 (p) REVERT: r 50 THR cc_start: 0.5891 (p) cc_final: 0.5633 (p) REVERT: r 122 LEU cc_start: 0.6321 (tp) cc_final: 0.6041 (tp) REVERT: s 138 MET cc_start: 0.3738 (ptp) cc_final: 0.3502 (ptp) REVERT: t 50 THR cc_start: 0.5762 (p) cc_final: 0.5276 (p) REVERT: u 24 ASP cc_start: 0.3007 (t0) cc_final: 0.2639 (t0) REVERT: u 138 MET cc_start: 0.5493 (ptp) cc_final: 0.4664 (ptm) REVERT: v 33 VAL cc_start: 0.6493 (t) cc_final: 0.6290 (t) REVERT: v 108 LEU cc_start: 0.6399 (tp) cc_final: 0.5703 (mt) REVERT: v 129 ILE cc_start: 0.6838 (mt) cc_final: 0.6446 (mt) REVERT: w 129 ILE cc_start: 0.6238 (mm) cc_final: 0.5024 (mm) REVERT: w 173 ASN cc_start: 0.4706 (m110) cc_final: 0.3665 (m110) REVERT: w 181 THR cc_start: 0.7185 (p) cc_final: 0.6653 (p) REVERT: x 108 LEU cc_start: 0.5356 (tp) cc_final: 0.5099 (tt) REVERT: y 33 VAL cc_start: 0.6517 (t) cc_final: 0.5797 (t) REVERT: y 193 ILE cc_start: 0.5664 (pt) cc_final: 0.5328 (mp) REVERT: z 50 THR cc_start: 0.5586 (p) cc_final: 0.5075 (p) REVERT: AA 138 MET cc_start: 0.5425 (ptp) cc_final: 0.5013 (ptm) REVERT: AB 33 VAL cc_start: 0.6960 (t) cc_final: 0.6498 (t) REVERT: AB 108 LEU cc_start: 0.6712 (tp) cc_final: 0.5772 (mt) REVERT: AC 33 VAL cc_start: 0.5767 (t) cc_final: 0.5524 (t) REVERT: AC 43 LEU cc_start: 0.6094 (tp) cc_final: 0.5842 (tp) REVERT: AC 176 LEU cc_start: 0.6467 (mt) cc_final: 0.5914 (tp) REVERT: AC 181 THR cc_start: 0.7152 (p) cc_final: 0.6756 (p) REVERT: AD 50 THR cc_start: 0.5570 (p) cc_final: 0.5255 (p) REVERT: AF 50 THR cc_start: 0.5689 (p) cc_final: 0.5031 (t) REVERT: AH 33 VAL cc_start: 0.6517 (t) cc_final: 0.6192 (t) REVERT: AH 108 LEU cc_start: 0.6762 (tp) cc_final: 0.5798 (mt) REVERT: AH 129 ILE cc_start: 0.6717 (mt) cc_final: 0.6302 (mt) REVERT: AH 130 SER cc_start: 0.4911 (p) cc_final: 0.4543 (p) REVERT: AI 181 THR cc_start: 0.7413 (p) cc_final: 0.6869 (p) REVERT: AJ 108 LEU cc_start: 0.5439 (tp) cc_final: 0.4291 (tt) REVERT: AJ 129 ILE cc_start: 0.6604 (mt) cc_final: 0.6316 (tt) REVERT: AL 50 THR cc_start: 0.5683 (p) cc_final: 0.5170 (p) REVERT: AM 14 ASN cc_start: 0.5699 (m-40) cc_final: 0.5379 (m-40) REVERT: AM 50 THR cc_start: 0.6097 (p) cc_final: 0.4902 (t) REVERT: AM 138 MET cc_start: 0.4326 (ptp) cc_final: 0.3704 (ptm) REVERT: AM 159 LEU cc_start: 0.5030 (OUTLIER) cc_final: 0.4802 (mt) REVERT: AN 33 VAL cc_start: 0.6565 (t) cc_final: 0.6320 (t) REVERT: AN 108 LEU cc_start: 0.6711 (tp) cc_final: 0.5991 (mt) REVERT: AN 129 ILE cc_start: 0.6645 (mt) cc_final: 0.6178 (mt) REVERT: AO 181 THR cc_start: 0.7056 (p) cc_final: 0.6597 (p) REVERT: AP 50 THR cc_start: 0.5891 (p) cc_final: 0.5638 (p) REVERT: AP 122 LEU cc_start: 0.6313 (tp) cc_final: 0.6021 (tp) REVERT: AQ 138 MET cc_start: 0.3748 (ptp) cc_final: 0.3515 (ptp) REVERT: AR 50 THR cc_start: 0.5756 (p) cc_final: 0.5278 (p) REVERT: AS 24 ASP cc_start: 0.3012 (t0) cc_final: 0.2652 (t0) REVERT: AS 138 MET cc_start: 0.5491 (ptp) cc_final: 0.4677 (ptm) REVERT: AT 108 LEU cc_start: 0.6416 (tp) cc_final: 0.5732 (mt) REVERT: AT 129 ILE cc_start: 0.6839 (mt) cc_final: 0.6449 (mt) REVERT: AU 129 ILE cc_start: 0.6253 (mm) cc_final: 0.5045 (mm) REVERT: AU 173 ASN cc_start: 0.4704 (m110) cc_final: 0.3690 (m110) REVERT: AU 181 THR cc_start: 0.7189 (p) cc_final: 0.6667 (p) REVERT: AV 108 LEU cc_start: 0.5348 (tp) cc_final: 0.5106 (tt) REVERT: AW 33 VAL cc_start: 0.6502 (t) cc_final: 0.5778 (t) REVERT: AW 193 ILE cc_start: 0.5675 (pt) cc_final: 0.5336 (mp) REVERT: AX 50 THR cc_start: 0.5599 (p) cc_final: 0.5098 (p) REVERT: AY 138 MET cc_start: 0.5424 (ptp) cc_final: 0.5028 (ptm) REVERT: AZ 33 VAL cc_start: 0.6963 (t) cc_final: 0.6496 (t) REVERT: AZ 91 LEU cc_start: 0.5496 (mt) cc_final: 0.4456 (mt) REVERT: AZ 108 LEU cc_start: 0.6715 (tp) cc_final: 0.5778 (mt) REVERT: A0 33 VAL cc_start: 0.5774 (t) cc_final: 0.5527 (t) REVERT: A0 43 LEU cc_start: 0.6107 (tp) cc_final: 0.5853 (tp) REVERT: A0 176 LEU cc_start: 0.6467 (mt) cc_final: 0.5909 (tp) REVERT: A0 181 THR cc_start: 0.7145 (p) cc_final: 0.6759 (p) REVERT: A1 50 THR cc_start: 0.5595 (p) cc_final: 0.5293 (p) REVERT: A3 50 THR cc_start: 0.5677 (p) cc_final: 0.5096 (t) REVERT: A3 85 ASN cc_start: 0.4377 (t0) cc_final: 0.3898 (t0) REVERT: A5 33 VAL cc_start: 0.6527 (t) cc_final: 0.6163 (t) REVERT: A5 108 LEU cc_start: 0.6763 (tp) cc_final: 0.5729 (mt) REVERT: A5 129 ILE cc_start: 0.6712 (mt) cc_final: 0.6309 (mt) REVERT: A5 130 SER cc_start: 0.4923 (p) cc_final: 0.4584 (p) REVERT: A6 181 THR cc_start: 0.7418 (p) cc_final: 0.6883 (p) REVERT: A7 108 LEU cc_start: 0.5436 (tp) cc_final: 0.4275 (tt) REVERT: A7 129 ILE cc_start: 0.6612 (mt) cc_final: 0.6298 (tt) outliers start: 224 outliers final: 16 residues processed: 10596 average time/residue: 1.4839 time to fit residues: 26602.7513 Evaluate side-chains 6409 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 6390 time to evaluate : 13.622 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 176 LEU Chi-restraints excluded: chain I residue 176 LEU Chi-restraints excluded: chain O residue 176 LEU Chi-restraints excluded: chain U residue 176 LEU Chi-restraints excluded: chain 0 residue 159 LEU Chi-restraints excluded: chain 0 residue 176 LEU Chi-restraints excluded: chain 6 residue 176 LEU Chi-restraints excluded: chain c residue 176 LEU Chi-restraints excluded: chain i residue 176 LEU Chi-restraints excluded: chain o residue 159 LEU Chi-restraints excluded: chain o residue 176 LEU Chi-restraints excluded: chain u residue 176 LEU Chi-restraints excluded: chain AA residue 176 LEU Chi-restraints excluded: chain AG residue 176 LEU Chi-restraints excluded: chain AM residue 159 LEU Chi-restraints excluded: chain AM residue 176 LEU Chi-restraints excluded: chain AS residue 176 LEU Chi-restraints excluded: chain AY residue 176 LEU Chi-restraints excluded: chain A4 residue 176 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2016 random chunks: chunk 1702 optimal weight: 5.9990 chunk 1528 optimal weight: 5.9990 chunk 847 optimal weight: 0.9990 chunk 521 optimal weight: 5.9990 chunk 1030 optimal weight: 3.9990 chunk 816 optimal weight: 5.9990 chunk 1580 optimal weight: 5.9990 chunk 611 optimal weight: 10.0000 chunk 960 optimal weight: 5.9990 chunk 1176 optimal weight: 5.9990 chunk 1830 optimal weight: 7.9990 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 105 GLN ** E 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 137 ASN E 140 GLN E 149 ASN E 195 ASN ** F 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 105 GLN ** F 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 195 ASN ** A 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 121 ASN B 137 ASN ** B 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 153 GLN ** D 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 107 GLN D 140 GLN ** D 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 85 ASN ** C 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 173 ASN ** G 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 105 GLN ** G 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 149 ASN ** G 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 105 GLN ** H 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 195 ASN I 121 ASN I 154 GLN ** J 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 137 ASN ** J 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 153 GLN K 14 ASN ** K 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 140 GLN ** K 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 173 ASN ** K 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 173 ASN ** M 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 105 GLN M 149 ASN M 195 ASN ** N 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 105 GLN ** N 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 183 GLN N 195 ASN N 196 GLN ** O 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 85 ASN ** P 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 137 ASN ** P 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 153 GLN Q 14 ASN Q 107 GLN Q 140 GLN ** Q 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 105 GLN ** S 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 149 ASN S 195 ASN ** T 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 195 ASN T 196 GLN ** U 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 121 ASN V 137 ASN ** V 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 153 GLN ** W 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 81 ASN W 107 GLN W 117 ASN W 140 GLN ** W 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 37 GLN X 110 GLN ** X 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 173 ASN ** Y 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 105 GLN ** Y 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 137 ASN Y 140 GLN Y 149 ASN Y 195 ASN ** Z 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 105 GLN ** Z 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 195 ASN Z 196 GLN ** 0 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 121 ASN 1 137 ASN ** 1 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 153 GLN 2 107 GLN 2 140 GLN ** 2 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 85 ASN ** 3 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 173 ASN ** 3 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 105 GLN ** 4 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 149 ASN ** 4 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 105 GLN ** 5 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 195 ASN 5 196 GLN ** 6 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 154 GLN ** 7 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 137 ASN ** 7 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 153 GLN 8 14 ASN ** 8 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 140 GLN ** 8 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 173 ASN ** 8 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 173 ASN ** a 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 105 GLN a 149 ASN a 195 ASN ** b 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 105 GLN ** b 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 183 GLN b 195 ASN b 196 GLN ** c 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 85 ASN ** d 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 137 ASN ** d 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 153 GLN e 14 ASN e 107 GLN e 140 GLN ** e 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 105 GLN ** g 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 149 ASN g 195 ASN ** h 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 195 ASN h 196 GLN i 121 ASN ** j 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 121 ASN j 137 ASN ** j 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 153 GLN ** k 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 81 ASN k 107 GLN k 117 ASN k 140 GLN ** k 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 37 GLN l 110 GLN ** l 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 173 ASN ** m 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 105 GLN ** m 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 137 ASN m 140 GLN m 149 ASN m 195 ASN ** n 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 105 GLN ** n 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 195 ASN n 196 GLN ** o 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 121 ASN p 137 ASN ** p 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 153 GLN ** q 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 107 GLN q 140 GLN ** q 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 85 ASN ** r 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 173 ASN ** s 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 105 GLN ** s 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 149 ASN ** s 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 105 GLN ** t 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 195 ASN t 196 GLN ** u 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 154 GLN ** v 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 137 ASN ** v 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 153 GLN w 14 ASN ** w 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 140 GLN ** w 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 173 ASN ** w 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 173 ASN ** y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 105 GLN y 149 ASN y 195 ASN ** z 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 105 GLN ** z 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 183 GLN z 195 ASN z 196 GLN ** AA 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 85 ASN ** AB 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 137 ASN ** AB 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 153 GLN AC 14 ASN ** AC 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 107 GLN AC 140 GLN ** AC 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 105 GLN ** AE 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 149 ASN AE 195 ASN ** AF 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 195 ASN AF 196 GLN AG 121 ASN ** AH 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AH 121 ASN AH 137 ASN ** AH 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AH 153 GLN ** AI 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 81 ASN AI 107 GLN AI 117 ASN AI 140 GLN ** AI 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 37 GLN AJ 110 GLN ** AJ 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 173 ASN ** AK 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 137 ASN AK 140 GLN AK 149 ASN AK 195 ASN ** AL 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 105 GLN ** AL 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 195 ASN AL 196 GLN ** AM 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AN 121 ASN AN 137 ASN ** AN 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AN 153 GLN AO 107 GLN AO 140 GLN ** AO 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 85 ASN ** AP 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 173 ASN ** AQ 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AQ 105 GLN ** AQ 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AQ 149 ASN ** AQ 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 105 GLN ** AR 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 195 ASN AR 196 GLN ** AS 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 154 GLN ** AT 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AT 137 ASN ** AT 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AT 153 GLN AU 14 ASN ** AU 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 140 GLN ** AU 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 173 ASN ** AU 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 173 ASN ** AW 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 105 GLN AW 149 ASN AW 195 ASN ** AX 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 105 GLN ** AX 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 183 GLN AX 195 ASN AX 196 GLN ** AY 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 137 ASN ** AZ 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 153 GLN A0 14 ASN ** A0 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 107 GLN A0 140 GLN ** A0 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 105 GLN ** A2 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 149 ASN A2 195 ASN ** A3 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 195 ASN A3 196 GLN ** A4 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A5 121 ASN A5 137 ASN ** A5 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A5 153 GLN ** A6 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 81 ASN A6 107 GLN A6 140 GLN ** A6 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A7 110 GLN ** A7 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A7 173 ASN Total number of N/Q/H flips: 217 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5217 moved from start: 0.6454 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.055 158992 Z= 0.316 Angle : 0.853 11.164 213440 Z= 0.449 Chirality : 0.038 0.166 24752 Planarity : 0.005 0.083 28560 Dihedral : 7.139 159.762 22230 Min Nonbonded Distance : 2.090 Molprobity Statistics. All-atom Clashscore : 30.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.54 % Favored : 98.46 % Rotamer: Outliers : 6.04 % Allowed : 23.32 % Favored : 70.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.36 (0.05), residues: 20384 helix: 2.50 (0.03), residues: 18848 sheet: None (None), residues: 0 loop : -1.60 (0.14), residues: 1536 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.003 TRPA5 71 PHE 0.025 0.002 PHEAD 197 TYR 0.033 0.002 TYR J 104 ARG 0.010 0.001 ARGAP 88 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 40768 Ramachandran restraints generated. 20384 Oldfield, 0 Emsley, 20384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 40768 Ramachandran restraints generated. 20384 Oldfield, 0 Emsley, 20384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 8019 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 972 poor density : 7047 time to evaluate : 14.929 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 43 LEU cc_start: 0.5907 (tp) cc_final: 0.5686 (tp) REVERT: D 100 THR cc_start: 0.6738 (p) cc_final: 0.5403 (p) REVERT: D 171 MET cc_start: 0.5368 (mmp) cc_final: 0.5025 (mmp) REVERT: D 178 MET cc_start: 0.5485 (mmm) cc_final: 0.5137 (mmm) REVERT: G 29 LEU cc_start: 0.5250 (OUTLIER) cc_final: 0.4990 (tp) REVERT: I 85 ASN cc_start: 0.4057 (t0) cc_final: 0.3487 (t0) REVERT: J 152 LEU cc_start: 0.5560 (mt) cc_final: 0.5328 (mt) REVERT: K 171 MET cc_start: 0.5414 (mmp) cc_final: 0.5126 (mmp) REVERT: M 97 LEU cc_start: 0.4997 (mp) cc_final: 0.4570 (mp) REVERT: O 171 MET cc_start: 0.4727 (tmm) cc_final: 0.4264 (tmm) REVERT: P 171 MET cc_start: 0.5323 (mmm) cc_final: 0.4969 (mmm) REVERT: Q 19 VAL cc_start: 0.7028 (p) cc_final: 0.6826 (p) REVERT: Q 100 THR cc_start: 0.6635 (p) cc_final: 0.5828 (p) REVERT: Q 171 MET cc_start: 0.5733 (mmp) cc_final: 0.5291 (mmm) REVERT: R 125 LEU cc_start: 0.6215 (pp) cc_final: 0.5951 (pp) REVERT: S 26 GLU cc_start: 0.4621 (mm-30) cc_final: 0.4194 (mm-30) REVERT: S 56 ARG cc_start: 0.4764 (ttp80) cc_final: 0.4352 (tmm160) REVERT: U 171 MET cc_start: 0.4950 (tmm) cc_final: 0.4274 (tmm) REVERT: V 117 ASN cc_start: 0.3872 (m-40) cc_final: 0.3654 (m-40) REVERT: W 69 LYS cc_start: 0.5573 (tptp) cc_final: 0.5248 (tptp) REVERT: X 125 LEU cc_start: 0.6318 (pp) cc_final: 0.6072 (pp) REVERT: X 173 ASN cc_start: 0.5449 (m110) cc_final: 0.5187 (m110) REVERT: 1 152 LEU cc_start: 0.5835 (mt) cc_final: 0.5306 (mt) REVERT: 2 43 LEU cc_start: 0.5902 (tp) cc_final: 0.5665 (tp) REVERT: 2 100 THR cc_start: 0.6748 (p) cc_final: 0.5401 (p) REVERT: 3 173 ASN cc_start: 0.4906 (m110) cc_final: 0.4617 (m110) REVERT: 4 29 LEU cc_start: 0.5253 (OUTLIER) cc_final: 0.4987 (tp) REVERT: 6 85 ASN cc_start: 0.4056 (t0) cc_final: 0.3482 (t0) REVERT: 7 152 LEU cc_start: 0.5533 (mt) cc_final: 0.5275 (mt) REVERT: 8 171 MET cc_start: 0.5387 (mmp) cc_final: 0.5085 (mmp) REVERT: a 97 LEU cc_start: 0.4989 (mp) cc_final: 0.4582 (mp) REVERT: c 171 MET cc_start: 0.4745 (tmm) cc_final: 0.4278 (tmm) REVERT: d 171 MET cc_start: 0.5328 (mmm) cc_final: 0.4964 (mmm) REVERT: e 100 THR cc_start: 0.6628 (p) cc_final: 0.5810 (p) REVERT: e 171 MET cc_start: 0.5721 (mmp) cc_final: 0.5280 (mmm) REVERT: f 125 LEU cc_start: 0.6217 (pp) cc_final: 0.5956 (pp) REVERT: g 26 GLU cc_start: 0.4628 (mm-30) cc_final: 0.4186 (mm-30) REVERT: g 56 ARG cc_start: 0.4763 (ttp80) cc_final: 0.4347 (tmm160) REVERT: i 171 MET cc_start: 0.4959 (tmm) cc_final: 0.4270 (tmm) REVERT: j 117 ASN cc_start: 0.3876 (m-40) cc_final: 0.3660 (m-40) REVERT: k 69 LYS cc_start: 0.5549 (tptp) cc_final: 0.5232 (tptp) REVERT: l 125 LEU cc_start: 0.6318 (pp) cc_final: 0.6077 (pp) REVERT: l 173 ASN cc_start: 0.5440 (m110) cc_final: 0.5196 (m110) REVERT: p 152 LEU cc_start: 0.5853 (mt) cc_final: 0.5326 (mt) REVERT: q 43 LEU cc_start: 0.5908 (tp) cc_final: 0.5659 (tp) REVERT: q 100 THR cc_start: 0.6743 (p) cc_final: 0.5395 (p) REVERT: r 173 ASN cc_start: 0.4901 (m110) cc_final: 0.4607 (m110) REVERT: s 29 LEU cc_start: 0.5247 (OUTLIER) cc_final: 0.4974 (tp) REVERT: u 85 ASN cc_start: 0.4046 (t0) cc_final: 0.3479 (t0) REVERT: v 152 LEU cc_start: 0.5545 (mt) cc_final: 0.5281 (mt) REVERT: w 171 MET cc_start: 0.5364 (mmp) cc_final: 0.5082 (mmp) REVERT: y 97 LEU cc_start: 0.4997 (mp) cc_final: 0.4590 (mp) REVERT: AA 171 MET cc_start: 0.4743 (tmm) cc_final: 0.4286 (tmm) REVERT: AB 171 MET cc_start: 0.5335 (mmm) cc_final: 0.4979 (mmm) REVERT: AC 100 THR cc_start: 0.6621 (p) cc_final: 0.5801 (p) REVERT: AC 171 MET cc_start: 0.5705 (mmp) cc_final: 0.5238 (mmm) REVERT: AD 125 LEU cc_start: 0.6214 (pp) cc_final: 0.5954 (pp) REVERT: AE 26 GLU cc_start: 0.4643 (mm-30) cc_final: 0.4193 (mm-30) REVERT: AE 56 ARG cc_start: 0.4763 (ttp80) cc_final: 0.4361 (tmm160) REVERT: AG 171 MET cc_start: 0.4970 (tmm) cc_final: 0.4259 (tmm) REVERT: AH 117 ASN cc_start: 0.3853 (m-40) cc_final: 0.3650 (m-40) REVERT: AI 69 LYS cc_start: 0.5572 (tptp) cc_final: 0.5231 (tptp) REVERT: AJ 125 LEU cc_start: 0.6318 (pp) cc_final: 0.6077 (pp) REVERT: AJ 173 ASN cc_start: 0.5415 (m110) cc_final: 0.5179 (m110) REVERT: AL 200 LEU cc_start: 0.6007 (mt) cc_final: 0.5804 (mt) REVERT: AN 152 LEU cc_start: 0.5848 (mt) cc_final: 0.5328 (mt) REVERT: AO 43 LEU cc_start: 0.5909 (tp) cc_final: 0.5669 (tp) REVERT: AO 100 THR cc_start: 0.6753 (p) cc_final: 0.5410 (p) REVERT: AP 173 ASN cc_start: 0.4895 (m110) cc_final: 0.4600 (m110) REVERT: AQ 29 LEU cc_start: 0.5240 (OUTLIER) cc_final: 0.4964 (tp) REVERT: AS 85 ASN cc_start: 0.4065 (t0) cc_final: 0.3490 (t0) REVERT: AT 152 LEU cc_start: 0.5551 (mt) cc_final: 0.5275 (mt) REVERT: AU 171 MET cc_start: 0.5373 (mmp) cc_final: 0.5093 (mmp) REVERT: AW 97 LEU cc_start: 0.5001 (mp) cc_final: 0.4585 (mp) REVERT: AY 171 MET cc_start: 0.4741 (tmm) cc_final: 0.4268 (tmm) REVERT: AZ 171 MET cc_start: 0.5329 (mmm) cc_final: 0.4946 (mmm) REVERT: A0 100 THR cc_start: 0.6668 (p) cc_final: 0.5798 (p) REVERT: A0 171 MET cc_start: 0.5719 (mmp) cc_final: 0.5252 (mmm) REVERT: A1 125 LEU cc_start: 0.6192 (pp) cc_final: 0.5930 (pp) REVERT: A2 26 GLU cc_start: 0.4677 (mm-30) cc_final: 0.4212 (mm-30) REVERT: A4 171 MET cc_start: 0.4957 (tmm) cc_final: 0.4257 (tmm) REVERT: A5 35 ASP cc_start: 0.6008 (m-30) cc_final: 0.5726 (m-30) REVERT: A6 9 ARG cc_start: 0.5948 (mmp80) cc_final: 0.5252 (mmp80) REVERT: A6 69 LYS cc_start: 0.5598 (tptp) cc_final: 0.5206 (tptp) REVERT: A7 125 LEU cc_start: 0.6313 (pp) cc_final: 0.6085 (pp) REVERT: A7 173 ASN cc_start: 0.5409 (m110) cc_final: 0.5140 (m110) outliers start: 972 outliers final: 488 residues processed: 7403 average time/residue: 1.3320 time to fit residues: 16592.0053 Evaluate side-chains 5944 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 492 poor density : 5452 time to evaluate : 12.314 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 49 ARG Chi-restraints excluded: chain E residue 60 ARG Chi-restraints excluded: chain E residue 99 ASP Chi-restraints excluded: chain E residue 183 GLN Chi-restraints excluded: chain E residue 200 LEU Chi-restraints excluded: chain F residue 33 VAL Chi-restraints excluded: chain F residue 53 GLU Chi-restraints excluded: chain F residue 55 LYS Chi-restraints excluded: chain F residue 118 LEU Chi-restraints excluded: chain F residue 165 THR Chi-restraints excluded: chain F residue 203 SER Chi-restraints excluded: chain A residue 177 ASP Chi-restraints excluded: chain B residue 14 ASN Chi-restraints excluded: chain B residue 19 VAL Chi-restraints excluded: chain B residue 112 ARG Chi-restraints excluded: chain B residue 140 GLN Chi-restraints excluded: chain B residue 197 PHE Chi-restraints excluded: chain B residue 203 SER Chi-restraints excluded: chain D residue 10 VAL Chi-restraints excluded: chain D residue 20 SER Chi-restraints excluded: chain D residue 50 THR Chi-restraints excluded: chain D residue 58 GLU Chi-restraints excluded: chain D residue 85 ASN Chi-restraints excluded: chain D residue 94 LYS Chi-restraints excluded: chain D residue 96 SER Chi-restraints excluded: chain D residue 126 GLU Chi-restraints excluded: chain C residue 5 ASP Chi-restraints excluded: chain C residue 40 LEU Chi-restraints excluded: chain C residue 47 VAL Chi-restraints excluded: chain C residue 61 LEU Chi-restraints excluded: chain C residue 99 ASP Chi-restraints excluded: chain C residue 126 GLU Chi-restraints excluded: chain C residue 188 LEU Chi-restraints excluded: chain C residue 200 LEU Chi-restraints excluded: chain G residue 29 LEU Chi-restraints excluded: chain G residue 42 GLN Chi-restraints excluded: chain G residue 49 ARG Chi-restraints excluded: chain G residue 60 ARG Chi-restraints excluded: chain G residue 99 ASP Chi-restraints excluded: chain G residue 126 GLU Chi-restraints excluded: chain G residue 178 MET Chi-restraints excluded: chain G residue 193 ILE Chi-restraints excluded: chain H residue 33 VAL Chi-restraints excluded: chain H residue 203 SER Chi-restraints excluded: chain I residue 10 VAL Chi-restraints excluded: chain I residue 155 THR Chi-restraints excluded: chain I residue 177 ASP Chi-restraints excluded: chain I residue 188 LEU Chi-restraints excluded: chain J residue 14 ASN Chi-restraints excluded: chain J residue 112 ARG Chi-restraints excluded: chain J residue 203 SER Chi-restraints excluded: chain K residue 5 ASP Chi-restraints excluded: chain K residue 20 SER Chi-restraints excluded: chain K residue 50 THR Chi-restraints excluded: chain K residue 58 GLU Chi-restraints excluded: chain K residue 85 ASN Chi-restraints excluded: chain K residue 96 SER Chi-restraints excluded: chain K residue 108 LEU Chi-restraints excluded: chain K residue 163 SER Chi-restraints excluded: chain K residue 188 LEU Chi-restraints excluded: chain L residue 5 ASP Chi-restraints excluded: chain L residue 40 LEU Chi-restraints excluded: chain L residue 61 LEU Chi-restraints excluded: chain L residue 99 ASP Chi-restraints excluded: chain L residue 126 GLU Chi-restraints excluded: chain L residue 129 ILE Chi-restraints excluded: chain L residue 144 LYS Chi-restraints excluded: chain L residue 188 LEU Chi-restraints excluded: chain L residue 200 LEU Chi-restraints excluded: chain M residue 42 GLN Chi-restraints excluded: chain M residue 49 ARG Chi-restraints excluded: chain M residue 60 ARG Chi-restraints excluded: chain N residue 53 GLU Chi-restraints excluded: chain N residue 118 LEU Chi-restraints excluded: chain N residue 195 ASN Chi-restraints excluded: chain N residue 203 SER Chi-restraints excluded: chain O residue 10 VAL Chi-restraints excluded: chain O residue 152 LEU Chi-restraints excluded: chain O residue 155 THR Chi-restraints excluded: chain O residue 177 ASP Chi-restraints excluded: chain P residue 14 ASN Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 197 PHE Chi-restraints excluded: chain P residue 203 SER Chi-restraints excluded: chain Q residue 10 VAL Chi-restraints excluded: chain Q residue 50 THR Chi-restraints excluded: chain Q residue 85 ASN Chi-restraints excluded: chain Q residue 96 SER Chi-restraints excluded: chain R residue 24 ASP Chi-restraints excluded: chain R residue 40 LEU Chi-restraints excluded: chain R residue 47 VAL Chi-restraints excluded: chain R residue 61 LEU Chi-restraints excluded: chain R residue 99 ASP Chi-restraints excluded: chain R residue 126 GLU Chi-restraints excluded: chain R residue 188 LEU Chi-restraints excluded: chain R residue 200 LEU Chi-restraints excluded: chain S residue 27 LYS Chi-restraints excluded: chain S residue 49 ARG Chi-restraints excluded: chain S residue 99 ASP Chi-restraints excluded: chain S residue 178 MET Chi-restraints excluded: chain S residue 193 ILE Chi-restraints excluded: chain T residue 36 MET Chi-restraints excluded: chain T residue 55 LYS Chi-restraints excluded: chain T residue 118 LEU Chi-restraints excluded: chain T residue 203 SER Chi-restraints excluded: chain U residue 28 VAL Chi-restraints excluded: chain U residue 152 LEU Chi-restraints excluded: chain U residue 155 THR Chi-restraints excluded: chain U residue 177 ASP Chi-restraints excluded: chain V residue 10 VAL Chi-restraints excluded: chain V residue 14 ASN Chi-restraints excluded: chain V residue 112 ARG Chi-restraints excluded: chain V residue 203 SER Chi-restraints excluded: chain W residue 5 ASP Chi-restraints excluded: chain W residue 10 VAL Chi-restraints excluded: chain W residue 20 SER Chi-restraints excluded: chain W residue 58 GLU Chi-restraints excluded: chain W residue 96 SER Chi-restraints excluded: chain W residue 115 SER Chi-restraints excluded: chain X residue 61 LEU Chi-restraints excluded: chain X residue 99 ASP Chi-restraints excluded: chain X residue 126 GLU Chi-restraints excluded: chain X residue 144 LYS Chi-restraints excluded: chain X residue 200 LEU Chi-restraints excluded: chain Y residue 49 ARG Chi-restraints excluded: chain Y residue 60 ARG Chi-restraints excluded: chain Y residue 99 ASP Chi-restraints excluded: chain Y residue 183 GLN Chi-restraints excluded: chain Y residue 200 LEU Chi-restraints excluded: chain Z residue 33 VAL Chi-restraints excluded: chain Z residue 53 GLU Chi-restraints excluded: chain Z residue 55 LYS Chi-restraints excluded: chain Z residue 118 LEU Chi-restraints excluded: chain Z residue 165 THR Chi-restraints excluded: chain Z residue 203 SER Chi-restraints excluded: chain 0 residue 177 ASP Chi-restraints excluded: chain 1 residue 14 ASN Chi-restraints excluded: chain 1 residue 19 VAL Chi-restraints excluded: chain 1 residue 112 ARG Chi-restraints excluded: chain 1 residue 140 GLN Chi-restraints excluded: chain 1 residue 197 PHE Chi-restraints excluded: chain 1 residue 203 SER Chi-restraints excluded: chain 2 residue 10 VAL Chi-restraints excluded: chain 2 residue 20 SER Chi-restraints excluded: chain 2 residue 50 THR Chi-restraints excluded: chain 2 residue 58 GLU Chi-restraints excluded: chain 2 residue 85 ASN Chi-restraints excluded: chain 2 residue 94 LYS Chi-restraints excluded: chain 2 residue 96 SER Chi-restraints excluded: chain 2 residue 126 GLU Chi-restraints excluded: chain 3 residue 5 ASP Chi-restraints excluded: chain 3 residue 40 LEU Chi-restraints excluded: chain 3 residue 47 VAL Chi-restraints excluded: chain 3 residue 61 LEU Chi-restraints excluded: chain 3 residue 99 ASP Chi-restraints excluded: chain 3 residue 126 GLU Chi-restraints excluded: chain 3 residue 188 LEU Chi-restraints excluded: chain 3 residue 200 LEU Chi-restraints excluded: chain 4 residue 29 LEU Chi-restraints excluded: chain 4 residue 42 GLN Chi-restraints excluded: chain 4 residue 49 ARG Chi-restraints excluded: chain 4 residue 60 ARG Chi-restraints excluded: chain 4 residue 99 ASP Chi-restraints excluded: chain 4 residue 126 GLU Chi-restraints excluded: chain 4 residue 178 MET Chi-restraints excluded: chain 4 residue 193 ILE Chi-restraints excluded: chain 5 residue 33 VAL Chi-restraints excluded: chain 5 residue 203 SER Chi-restraints excluded: chain 6 residue 10 VAL Chi-restraints excluded: chain 6 residue 155 THR Chi-restraints excluded: chain 6 residue 177 ASP Chi-restraints excluded: chain 7 residue 14 ASN Chi-restraints excluded: chain 7 residue 112 ARG Chi-restraints excluded: chain 7 residue 203 SER Chi-restraints excluded: chain 8 residue 5 ASP Chi-restraints excluded: chain 8 residue 20 SER Chi-restraints excluded: chain 8 residue 50 THR Chi-restraints excluded: chain 8 residue 58 GLU Chi-restraints excluded: chain 8 residue 85 ASN Chi-restraints excluded: chain 8 residue 96 SER Chi-restraints excluded: chain 8 residue 108 LEU Chi-restraints excluded: chain 8 residue 163 SER Chi-restraints excluded: chain 8 residue 188 LEU Chi-restraints excluded: chain 9 residue 5 ASP Chi-restraints excluded: chain 9 residue 40 LEU Chi-restraints excluded: chain 9 residue 61 LEU Chi-restraints excluded: chain 9 residue 99 ASP Chi-restraints excluded: chain 9 residue 126 GLU Chi-restraints excluded: chain 9 residue 129 ILE Chi-restraints excluded: chain 9 residue 144 LYS Chi-restraints excluded: chain 9 residue 188 LEU Chi-restraints excluded: chain 9 residue 200 LEU Chi-restraints excluded: chain a residue 42 GLN Chi-restraints excluded: chain a residue 49 ARG Chi-restraints excluded: chain a residue 60 ARG Chi-restraints excluded: chain b residue 53 GLU Chi-restraints excluded: chain b residue 118 LEU Chi-restraints excluded: chain b residue 195 ASN Chi-restraints excluded: chain b residue 203 SER Chi-restraints excluded: chain c residue 10 VAL Chi-restraints excluded: chain c residue 152 LEU Chi-restraints excluded: chain c residue 155 THR Chi-restraints excluded: chain c residue 177 ASP Chi-restraints excluded: chain d residue 14 ASN Chi-restraints excluded: chain d residue 19 VAL Chi-restraints excluded: chain d residue 197 PHE Chi-restraints excluded: chain e residue 10 VAL Chi-restraints excluded: chain e residue 50 THR Chi-restraints excluded: chain e residue 85 ASN Chi-restraints excluded: chain e residue 96 SER Chi-restraints excluded: chain f residue 24 ASP Chi-restraints excluded: chain f residue 40 LEU Chi-restraints excluded: chain f residue 47 VAL Chi-restraints excluded: chain f residue 61 LEU Chi-restraints excluded: chain f residue 99 ASP Chi-restraints excluded: chain f residue 126 GLU Chi-restraints excluded: chain f residue 188 LEU Chi-restraints excluded: chain f residue 200 LEU Chi-restraints excluded: chain g residue 27 LYS Chi-restraints excluded: chain g residue 49 ARG Chi-restraints excluded: chain g residue 99 ASP Chi-restraints excluded: chain g residue 178 MET Chi-restraints excluded: chain g residue 193 ILE Chi-restraints excluded: chain h residue 36 MET Chi-restraints excluded: chain h residue 55 LYS Chi-restraints excluded: chain h residue 118 LEU Chi-restraints excluded: chain h residue 203 SER Chi-restraints excluded: chain i residue 28 VAL Chi-restraints excluded: chain i residue 152 LEU Chi-restraints excluded: chain i residue 155 THR Chi-restraints excluded: chain i residue 177 ASP Chi-restraints excluded: chain j residue 10 VAL Chi-restraints excluded: chain j residue 14 ASN Chi-restraints excluded: chain j residue 112 ARG Chi-restraints excluded: chain j residue 203 SER Chi-restraints excluded: chain k residue 5 ASP Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 20 SER Chi-restraints excluded: chain k residue 58 GLU Chi-restraints excluded: chain k residue 96 SER Chi-restraints excluded: chain k residue 115 SER Chi-restraints excluded: chain l residue 61 LEU Chi-restraints excluded: chain l residue 99 ASP Chi-restraints excluded: chain l residue 126 GLU Chi-restraints excluded: chain l residue 144 LYS Chi-restraints excluded: chain l residue 200 LEU Chi-restraints excluded: chain m residue 49 ARG Chi-restraints excluded: chain m residue 60 ARG Chi-restraints excluded: chain m residue 99 ASP Chi-restraints excluded: chain m residue 183 GLN Chi-restraints excluded: chain m residue 200 LEU Chi-restraints excluded: chain n residue 33 VAL Chi-restraints excluded: chain n residue 53 GLU Chi-restraints excluded: chain n residue 55 LYS Chi-restraints excluded: chain n residue 118 LEU Chi-restraints excluded: chain n residue 165 THR Chi-restraints excluded: chain n residue 203 SER Chi-restraints excluded: chain o residue 177 ASP Chi-restraints excluded: chain p residue 14 ASN Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 112 ARG Chi-restraints excluded: chain p residue 140 GLN Chi-restraints excluded: chain p residue 197 PHE Chi-restraints excluded: chain p residue 203 SER Chi-restraints excluded: chain q residue 10 VAL Chi-restraints excluded: chain q residue 20 SER Chi-restraints excluded: chain q residue 50 THR Chi-restraints excluded: chain q residue 58 GLU Chi-restraints excluded: chain q residue 85 ASN Chi-restraints excluded: chain q residue 94 LYS Chi-restraints excluded: chain q residue 96 SER Chi-restraints excluded: chain q residue 126 GLU Chi-restraints excluded: chain r residue 5 ASP Chi-restraints excluded: chain r residue 40 LEU Chi-restraints excluded: chain r residue 47 VAL Chi-restraints excluded: chain r residue 61 LEU Chi-restraints excluded: chain r residue 99 ASP Chi-restraints excluded: chain r residue 126 GLU Chi-restraints excluded: chain r residue 188 LEU Chi-restraints excluded: chain r residue 200 LEU Chi-restraints excluded: chain s residue 29 LEU Chi-restraints excluded: chain s residue 42 GLN Chi-restraints excluded: chain s residue 49 ARG Chi-restraints excluded: chain s residue 60 ARG Chi-restraints excluded: chain s residue 99 ASP Chi-restraints excluded: chain s residue 126 GLU Chi-restraints excluded: chain s residue 178 MET Chi-restraints excluded: chain s residue 193 ILE Chi-restraints excluded: chain t residue 33 VAL Chi-restraints excluded: chain t residue 203 SER Chi-restraints excluded: chain u residue 10 VAL Chi-restraints excluded: chain u residue 155 THR Chi-restraints excluded: chain u residue 177 ASP Chi-restraints excluded: chain v residue 14 ASN Chi-restraints excluded: chain v residue 112 ARG Chi-restraints excluded: chain v residue 203 SER Chi-restraints excluded: chain w residue 5 ASP Chi-restraints excluded: chain w residue 20 SER Chi-restraints excluded: chain w residue 50 THR Chi-restraints excluded: chain w residue 58 GLU Chi-restraints excluded: chain w residue 85 ASN Chi-restraints excluded: chain w residue 96 SER Chi-restraints excluded: chain w residue 108 LEU Chi-restraints excluded: chain w residue 163 SER Chi-restraints excluded: chain w residue 188 LEU Chi-restraints excluded: chain x residue 5 ASP Chi-restraints excluded: chain x residue 40 LEU Chi-restraints excluded: chain x residue 61 LEU Chi-restraints excluded: chain x residue 99 ASP Chi-restraints excluded: chain x residue 126 GLU Chi-restraints excluded: chain x residue 129 ILE Chi-restraints excluded: chain x residue 144 LYS Chi-restraints excluded: chain x residue 188 LEU Chi-restraints excluded: chain x residue 200 LEU Chi-restraints excluded: chain y residue 42 GLN Chi-restraints excluded: chain y residue 49 ARG Chi-restraints excluded: chain y residue 60 ARG Chi-restraints excluded: chain z residue 53 GLU Chi-restraints excluded: chain z residue 118 LEU Chi-restraints excluded: chain z residue 195 ASN Chi-restraints excluded: chain z residue 203 SER Chi-restraints excluded: chain AA residue 10 VAL Chi-restraints excluded: chain AA residue 152 LEU Chi-restraints excluded: chain AA residue 155 THR Chi-restraints excluded: chain AA residue 177 ASP Chi-restraints excluded: chain AB residue 14 ASN Chi-restraints excluded: chain AB residue 19 VAL Chi-restraints excluded: chain AB residue 197 PHE Chi-restraints excluded: chain AC residue 10 VAL Chi-restraints excluded: chain AC residue 50 THR Chi-restraints excluded: chain AC residue 85 ASN Chi-restraints excluded: chain AC residue 96 SER Chi-restraints excluded: chain AD residue 24 ASP Chi-restraints excluded: chain AD residue 40 LEU Chi-restraints excluded: chain AD residue 47 VAL Chi-restraints excluded: chain AD residue 61 LEU Chi-restraints excluded: chain AD residue 99 ASP Chi-restraints excluded: chain AD residue 126 GLU Chi-restraints excluded: chain AD residue 188 LEU Chi-restraints excluded: chain AD residue 200 LEU Chi-restraints excluded: chain AE residue 27 LYS Chi-restraints excluded: chain AE residue 49 ARG Chi-restraints excluded: chain AE residue 99 ASP Chi-restraints excluded: chain AE residue 178 MET Chi-restraints excluded: chain AE residue 193 ILE Chi-restraints excluded: chain AF residue 36 MET Chi-restraints excluded: chain AF residue 55 LYS Chi-restraints excluded: chain AF residue 118 LEU Chi-restraints excluded: chain AF residue 203 SER Chi-restraints excluded: chain AG residue 28 VAL Chi-restraints excluded: chain AG residue 152 LEU Chi-restraints excluded: chain AG residue 155 THR Chi-restraints excluded: chain AG residue 177 ASP Chi-restraints excluded: chain AH residue 10 VAL Chi-restraints excluded: chain AH residue 14 ASN Chi-restraints excluded: chain AH residue 112 ARG Chi-restraints excluded: chain AH residue 203 SER Chi-restraints excluded: chain AI residue 5 ASP Chi-restraints excluded: chain AI residue 10 VAL Chi-restraints excluded: chain AI residue 20 SER Chi-restraints excluded: chain AI residue 58 GLU Chi-restraints excluded: chain AI residue 96 SER Chi-restraints excluded: chain AI residue 115 SER Chi-restraints excluded: chain AJ residue 61 LEU Chi-restraints excluded: chain AJ residue 99 ASP Chi-restraints excluded: chain AJ residue 126 GLU Chi-restraints excluded: chain AJ residue 144 LYS Chi-restraints excluded: chain AJ residue 200 LEU Chi-restraints excluded: chain AK residue 49 ARG Chi-restraints excluded: chain AK residue 60 ARG Chi-restraints excluded: chain AK residue 99 ASP Chi-restraints excluded: chain AK residue 183 GLN Chi-restraints excluded: chain AK residue 200 LEU Chi-restraints excluded: chain AL residue 33 VAL Chi-restraints excluded: chain AL residue 53 GLU Chi-restraints excluded: chain AL residue 55 LYS Chi-restraints excluded: chain AL residue 118 LEU Chi-restraints excluded: chain AL residue 165 THR Chi-restraints excluded: chain AL residue 203 SER Chi-restraints excluded: chain AM residue 177 ASP Chi-restraints excluded: chain AN residue 14 ASN Chi-restraints excluded: chain AN residue 19 VAL Chi-restraints excluded: chain AN residue 112 ARG Chi-restraints excluded: chain AN residue 140 GLN Chi-restraints excluded: chain AN residue 197 PHE Chi-restraints excluded: chain AN residue 203 SER Chi-restraints excluded: chain AO residue 10 VAL Chi-restraints excluded: chain AO residue 20 SER Chi-restraints excluded: chain AO residue 50 THR Chi-restraints excluded: chain AO residue 58 GLU Chi-restraints excluded: chain AO residue 85 ASN Chi-restraints excluded: chain AO residue 94 LYS Chi-restraints excluded: chain AO residue 96 SER Chi-restraints excluded: chain AO residue 126 GLU Chi-restraints excluded: chain AP residue 5 ASP Chi-restraints excluded: chain AP residue 40 LEU Chi-restraints excluded: chain AP residue 47 VAL Chi-restraints excluded: chain AP residue 61 LEU Chi-restraints excluded: chain AP residue 99 ASP Chi-restraints excluded: chain AP residue 126 GLU Chi-restraints excluded: chain AP residue 188 LEU Chi-restraints excluded: chain AP residue 200 LEU Chi-restraints excluded: chain AQ residue 29 LEU Chi-restraints excluded: chain AQ residue 42 GLN Chi-restraints excluded: chain AQ residue 49 ARG Chi-restraints excluded: chain AQ residue 60 ARG Chi-restraints excluded: chain AQ residue 99 ASP Chi-restraints excluded: chain AQ residue 126 GLU Chi-restraints excluded: chain AQ residue 178 MET Chi-restraints excluded: chain AQ residue 193 ILE Chi-restraints excluded: chain AR residue 33 VAL Chi-restraints excluded: chain AR residue 203 SER Chi-restraints excluded: chain AS residue 10 VAL Chi-restraints excluded: chain AS residue 155 THR Chi-restraints excluded: chain AS residue 177 ASP Chi-restraints excluded: chain AT residue 14 ASN Chi-restraints excluded: chain AT residue 112 ARG Chi-restraints excluded: chain AT residue 203 SER Chi-restraints excluded: chain AU residue 5 ASP Chi-restraints excluded: chain AU residue 20 SER Chi-restraints excluded: chain AU residue 50 THR Chi-restraints excluded: chain AU residue 58 GLU Chi-restraints excluded: chain AU residue 85 ASN Chi-restraints excluded: chain AU residue 96 SER Chi-restraints excluded: chain AU residue 108 LEU Chi-restraints excluded: chain AU residue 163 SER Chi-restraints excluded: chain AU residue 188 LEU Chi-restraints excluded: chain AV residue 5 ASP Chi-restraints excluded: chain AV residue 40 LEU Chi-restraints excluded: chain AV residue 61 LEU Chi-restraints excluded: chain AV residue 99 ASP Chi-restraints excluded: chain AV residue 126 GLU Chi-restraints excluded: chain AV residue 129 ILE Chi-restraints excluded: chain AV residue 144 LYS Chi-restraints excluded: chain AV residue 188 LEU Chi-restraints excluded: chain AV residue 200 LEU Chi-restraints excluded: chain AW residue 42 GLN Chi-restraints excluded: chain AW residue 49 ARG Chi-restraints excluded: chain AW residue 60 ARG Chi-restraints excluded: chain AX residue 53 GLU Chi-restraints excluded: chain AX residue 118 LEU Chi-restraints excluded: chain AX residue 195 ASN Chi-restraints excluded: chain AX residue 203 SER Chi-restraints excluded: chain AY residue 10 VAL Chi-restraints excluded: chain AY residue 152 LEU Chi-restraints excluded: chain AY residue 155 THR Chi-restraints excluded: chain AY residue 177 ASP Chi-restraints excluded: chain AZ residue 14 ASN Chi-restraints excluded: chain AZ residue 19 VAL Chi-restraints excluded: chain AZ residue 197 PHE Chi-restraints excluded: chain A0 residue 10 VAL Chi-restraints excluded: chain A0 residue 50 THR Chi-restraints excluded: chain A0 residue 85 ASN Chi-restraints excluded: chain A0 residue 96 SER Chi-restraints excluded: chain A1 residue 24 ASP Chi-restraints excluded: chain A1 residue 40 LEU Chi-restraints excluded: chain A1 residue 47 VAL Chi-restraints excluded: chain A1 residue 61 LEU Chi-restraints excluded: chain A1 residue 99 ASP Chi-restraints excluded: chain A1 residue 126 GLU Chi-restraints excluded: chain A1 residue 188 LEU Chi-restraints excluded: chain A1 residue 200 LEU Chi-restraints excluded: chain A2 residue 27 LYS Chi-restraints excluded: chain A2 residue 49 ARG Chi-restraints excluded: chain A2 residue 60 ARG Chi-restraints excluded: chain A2 residue 99 ASP Chi-restraints excluded: chain A2 residue 178 MET Chi-restraints excluded: chain A2 residue 193 ILE Chi-restraints excluded: chain A3 residue 36 MET Chi-restraints excluded: chain A3 residue 55 LYS Chi-restraints excluded: chain A3 residue 114 MET Chi-restraints excluded: chain A3 residue 118 LEU Chi-restraints excluded: chain A3 residue 203 SER Chi-restraints excluded: chain A4 residue 28 VAL Chi-restraints excluded: chain A4 residue 152 LEU Chi-restraints excluded: chain A4 residue 155 THR Chi-restraints excluded: chain A4 residue 177 ASP Chi-restraints excluded: chain A5 residue 14 ASN Chi-restraints excluded: chain A5 residue 112 ARG Chi-restraints excluded: chain A5 residue 203 SER Chi-restraints excluded: chain A6 residue 5 ASP Chi-restraints excluded: chain A6 residue 10 VAL Chi-restraints excluded: chain A6 residue 20 SER Chi-restraints excluded: chain A6 residue 58 GLU Chi-restraints excluded: chain A6 residue 96 SER Chi-restraints excluded: chain A6 residue 115 SER Chi-restraints excluded: chain A7 residue 24 ASP Chi-restraints excluded: chain A7 residue 61 LEU Chi-restraints excluded: chain A7 residue 99 ASP Chi-restraints excluded: chain A7 residue 126 GLU Chi-restraints excluded: chain A7 residue 144 LYS Chi-restraints excluded: chain A7 residue 200 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2016 random chunks: chunk 1017 optimal weight: 5.9990 chunk 568 optimal weight: 0.8980 chunk 1523 optimal weight: 0.9990 chunk 1246 optimal weight: 4.9990 chunk 505 optimal weight: 10.0000 chunk 1834 optimal weight: 5.9990 chunk 1981 optimal weight: 4.9990 chunk 1633 optimal weight: 4.9990 chunk 1818 optimal weight: 5.9990 chunk 625 optimal weight: 3.9990 chunk 1471 optimal weight: 5.9990 overall best weight: 3.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 105 GLN ** E 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 111 GLN ** J 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 173 ASN K 14 ASN ** K 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 45 GLN ** M 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 105 GLN N 59 GLN ** N 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 195 ASN N 199 GLN ** O 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 111 GLN ** P 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 81 ASN ** Q 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 85 ASN ** R 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 173 ASN ** S 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 105 GLN ** S 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 59 GLN ** T 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 199 GLN U 121 ASN ** V 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 196 GLN ** W 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 105 GLN ** Y 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 196 GLN ** 2 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 111 GLN ** 7 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 173 ASN 7 196 GLN 8 14 ASN ** 8 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 45 GLN ** a 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 105 GLN b 59 GLN ** b 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 111 GLN ** d 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 196 GLN ** e 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 81 ASN ** e 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 85 ASN ** f 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 173 ASN ** g 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 105 GLN ** g 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 196 GLN ** k 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 105 GLN ** m 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 196 GLN ** q 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 111 GLN ** v 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 173 ASN v 183 GLN v 196 GLN w 14 ASN ** w 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 45 GLN ** y 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 105 GLN z 59 GLN ** z 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 111 GLN ** AB 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 196 GLN ** AC 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 81 ASN ** AC 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 85 ASN ** AD 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 173 ASN ** AE 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 105 GLN ** AE 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 199 GLN ** AH 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AH 196 GLN ** AI 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 105 GLN ** AK 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AT 111 GLN ** AT 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AT 173 ASN AT 183 GLN AU 14 ASN ** AU 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 81 ASN ** AU 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 45 GLN ** AW 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 105 GLN AX 59 GLN ** AX 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 111 GLN ** AZ 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 196 GLN ** A0 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 81 ASN ** A0 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 85 ASN ** A1 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 173 ASN ** A2 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 105 GLN ** A2 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 59 GLN ** A3 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 199 GLN A4 121 ASN ** A5 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A5 196 GLN ** A6 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 117 ASN ** A6 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 72 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5299 moved from start: 0.7781 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 158992 Z= 0.262 Angle : 0.831 14.034 213440 Z= 0.435 Chirality : 0.040 0.298 24752 Planarity : 0.005 0.073 28560 Dihedral : 6.857 159.591 22192 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 31.92 Ramachandran Plot: Outliers : 0.04 % Allowed : 1.48 % Favored : 98.48 % Rotamer: Outliers : 5.71 % Allowed : 25.45 % Favored : 68.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.33 (0.05), residues: 20384 helix: 2.48 (0.03), residues: 18944 sheet: None (None), residues: 0 loop : -2.00 (0.13), residues: 1440 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.003 TRP O 71 PHE 0.051 0.002 PHEAV 197 TYR 0.042 0.003 TYR P 104 ARG 0.013 0.001 ARGA2 56 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 40768 Ramachandran restraints generated. 20384 Oldfield, 0 Emsley, 20384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 40768 Ramachandran restraints generated. 20384 Oldfield, 0 Emsley, 20384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 6894 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 918 poor density : 5976 time to evaluate : 12.541 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 29 LEU cc_start: 0.6251 (OUTLIER) cc_final: 0.6038 (tp) REVERT: F 114 MET cc_start: 0.3847 (mtm) cc_final: 0.3609 (mtp) REVERT: B 62 ASN cc_start: 0.5766 (p0) cc_final: 0.5470 (p0) REVERT: D 17 ASP cc_start: 0.4463 (t0) cc_final: 0.3483 (t0) REVERT: D 100 THR cc_start: 0.7014 (p) cc_final: 0.5315 (p) REVERT: D 125 LEU cc_start: 0.6880 (pp) cc_final: 0.6652 (pp) REVERT: C 125 LEU cc_start: 0.6740 (pp) cc_final: 0.6406 (pp) REVERT: G 29 LEU cc_start: 0.5082 (OUTLIER) cc_final: 0.4788 (tp) REVERT: G 137 ASN cc_start: 0.5261 (p0) cc_final: 0.4742 (p0) REVERT: H 138 MET cc_start: 0.0666 (ttp) cc_final: 0.0332 (ttp) REVERT: I 25 PRO cc_start: 0.4269 (Cg_endo) cc_final: 0.3756 (Cg_endo) REVERT: J 17 ASP cc_start: 0.4668 (m-30) cc_final: 0.3923 (m-30) REVERT: K 129 ILE cc_start: 0.6754 (OUTLIER) cc_final: 0.6408 (mm) REVERT: L 125 LEU cc_start: 0.6637 (pp) cc_final: 0.6370 (pp) REVERT: M 116 GLU cc_start: 0.4651 (tm-30) cc_final: 0.4245 (tm-30) REVERT: N 173 ASN cc_start: 0.5220 (m-40) cc_final: 0.4726 (m110) REVERT: O 138 MET cc_start: 0.5812 (ptp) cc_final: 0.5503 (ptp) REVERT: P 171 MET cc_start: 0.5457 (mmm) cc_final: 0.5023 (mmm) REVERT: S 193 ILE cc_start: 0.5650 (OUTLIER) cc_final: 0.5362 (mp) REVERT: T 5 ASP cc_start: 0.4053 (OUTLIER) cc_final: 0.3600 (m-30) REVERT: T 40 LEU cc_start: 0.5663 (OUTLIER) cc_final: 0.5351 (tp) REVERT: U 24 ASP cc_start: 0.3410 (t0) cc_final: 0.3166 (t0) REVERT: Y 29 LEU cc_start: 0.5965 (OUTLIER) cc_final: 0.5519 (tp) REVERT: Z 114 MET cc_start: 0.3844 (mtm) cc_final: 0.3606 (mtp) REVERT: 0 138 MET cc_start: 0.4535 (ptp) cc_final: 0.4180 (ptp) REVERT: 1 62 ASN cc_start: 0.5792 (p0) cc_final: 0.5514 (p0) REVERT: 2 17 ASP cc_start: 0.4255 (t0) cc_final: 0.3481 (t0) REVERT: 3 125 LEU cc_start: 0.6745 (pp) cc_final: 0.6390 (pp) REVERT: 4 29 LEU cc_start: 0.5087 (OUTLIER) cc_final: 0.4781 (tp) REVERT: 4 137 ASN cc_start: 0.5256 (p0) cc_final: 0.4746 (p0) REVERT: 5 138 MET cc_start: 0.0659 (ttp) cc_final: 0.0332 (ttp) REVERT: 6 25 PRO cc_start: 0.4275 (Cg_endo) cc_final: 0.3723 (Cg_endo) REVERT: 7 17 ASP cc_start: 0.4663 (m-30) cc_final: 0.3919 (m-30) REVERT: 7 93 ARG cc_start: 0.4571 (OUTLIER) cc_final: 0.4369 (tpp80) REVERT: 8 129 ILE cc_start: 0.6754 (OUTLIER) cc_final: 0.6411 (mm) REVERT: 9 125 LEU cc_start: 0.6602 (pp) cc_final: 0.6363 (pp) REVERT: a 116 GLU cc_start: 0.4660 (tm-30) cc_final: 0.4263 (tm-30) REVERT: b 173 ASN cc_start: 0.5230 (m-40) cc_final: 0.4737 (m110) REVERT: c 138 MET cc_start: 0.5779 (ptp) cc_final: 0.5488 (ptp) REVERT: d 171 MET cc_start: 0.5447 (mmm) cc_final: 0.5029 (mmm) REVERT: g 193 ILE cc_start: 0.5617 (OUTLIER) cc_final: 0.5342 (mp) REVERT: h 5 ASP cc_start: 0.4026 (OUTLIER) cc_final: 0.3567 (m-30) REVERT: h 40 LEU cc_start: 0.5655 (OUTLIER) cc_final: 0.5342 (tp) REVERT: i 24 ASP cc_start: 0.3395 (t0) cc_final: 0.3154 (t0) REVERT: m 29 LEU cc_start: 0.5966 (OUTLIER) cc_final: 0.5530 (tp) REVERT: n 114 MET cc_start: 0.3850 (mtm) cc_final: 0.3590 (mtp) REVERT: o 138 MET cc_start: 0.4537 (ptp) cc_final: 0.4218 (ptp) REVERT: p 33 VAL cc_start: 0.6938 (t) cc_final: 0.6732 (p) REVERT: p 62 ASN cc_start: 0.5774 (p0) cc_final: 0.5487 (p0) REVERT: q 17 ASP cc_start: 0.4231 (t0) cc_final: 0.3472 (t0) REVERT: r 125 LEU cc_start: 0.6754 (pp) cc_final: 0.6397 (pp) REVERT: s 29 LEU cc_start: 0.5076 (OUTLIER) cc_final: 0.4766 (tp) REVERT: s 137 ASN cc_start: 0.5262 (p0) cc_final: 0.4747 (p0) REVERT: t 138 MET cc_start: 0.0680 (ttp) cc_final: 0.0351 (ttp) REVERT: u 25 PRO cc_start: 0.4303 (Cg_endo) cc_final: 0.3737 (Cg_endo) REVERT: v 17 ASP cc_start: 0.4661 (m-30) cc_final: 0.3918 (m-30) REVERT: w 129 ILE cc_start: 0.6745 (OUTLIER) cc_final: 0.6401 (mm) REVERT: x 125 LEU cc_start: 0.6601 (pp) cc_final: 0.6363 (pp) REVERT: y 116 GLU cc_start: 0.4649 (tm-30) cc_final: 0.4242 (tm-30) REVERT: z 173 ASN cc_start: 0.5228 (m-40) cc_final: 0.4713 (m110) REVERT: AA 138 MET cc_start: 0.5798 (ptp) cc_final: 0.5494 (ptp) REVERT: AB 171 MET cc_start: 0.5447 (mmm) cc_final: 0.5045 (mmm) REVERT: AE 193 ILE cc_start: 0.5615 (OUTLIER) cc_final: 0.5341 (mp) REVERT: AF 5 ASP cc_start: 0.4012 (OUTLIER) cc_final: 0.3561 (m-30) REVERT: AF 40 LEU cc_start: 0.5647 (OUTLIER) cc_final: 0.5338 (tp) REVERT: AG 24 ASP cc_start: 0.3387 (t0) cc_final: 0.3133 (t0) REVERT: AK 29 LEU cc_start: 0.5948 (OUTLIER) cc_final: 0.5530 (tp) REVERT: AL 114 MET cc_start: 0.3859 (mtm) cc_final: 0.3656 (mtp) REVERT: AM 138 MET cc_start: 0.4509 (ptp) cc_final: 0.4217 (ptp) REVERT: AN 62 ASN cc_start: 0.5774 (p0) cc_final: 0.5491 (p0) REVERT: AO 17 ASP cc_start: 0.4220 (t0) cc_final: 0.3453 (t0) REVERT: AO 125 LEU cc_start: 0.6879 (pp) cc_final: 0.6672 (pp) REVERT: AP 125 LEU cc_start: 0.6753 (pp) cc_final: 0.6397 (pp) REVERT: AQ 29 LEU cc_start: 0.5079 (OUTLIER) cc_final: 0.4773 (tp) REVERT: AQ 137 ASN cc_start: 0.5244 (p0) cc_final: 0.4722 (p0) REVERT: AR 114 MET cc_start: 0.3711 (mtt) cc_final: 0.3387 (mtm) REVERT: AS 25 PRO cc_start: 0.4279 (Cg_endo) cc_final: 0.3705 (Cg_endo) REVERT: AT 17 ASP cc_start: 0.4695 (m-30) cc_final: 0.3929 (m-30) REVERT: AU 129 ILE cc_start: 0.6742 (OUTLIER) cc_final: 0.6403 (mm) REVERT: AV 125 LEU cc_start: 0.6594 (pp) cc_final: 0.6351 (pp) REVERT: AY 138 MET cc_start: 0.5841 (ptp) cc_final: 0.5570 (ptp) REVERT: AZ 171 MET cc_start: 0.5386 (mmm) cc_final: 0.5029 (mmm) REVERT: A1 171 MET cc_start: 0.5461 (OUTLIER) cc_final: 0.5134 (mmp) REVERT: A1 173 ASN cc_start: 0.5097 (m110) cc_final: 0.4023 (m110) REVERT: A2 56 ARG cc_start: 0.5051 (OUTLIER) cc_final: 0.3506 (tmm160) REVERT: A2 193 ILE cc_start: 0.5632 (OUTLIER) cc_final: 0.5367 (mp) REVERT: A3 5 ASP cc_start: 0.4038 (OUTLIER) cc_final: 0.3586 (m-30) REVERT: A6 139 LEU cc_start: 0.6164 (mt) cc_final: 0.5935 (mt) REVERT: A7 125 LEU cc_start: 0.5985 (pp) cc_final: 0.5713 (pp) REVERT: A7 171 MET cc_start: 0.4940 (mmm) cc_final: 0.4734 (mmm) outliers start: 918 outliers final: 543 residues processed: 6389 average time/residue: 1.2071 time to fit residues: 13121.6751 Evaluate side-chains 5747 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 569 poor density : 5178 time to evaluate : 13.796 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 29 LEU Chi-restraints excluded: chain E residue 42 GLN Chi-restraints excluded: chain E residue 49 ARG Chi-restraints excluded: chain E residue 183 GLN Chi-restraints excluded: chain E residue 197 PHE Chi-restraints excluded: chain F residue 165 THR Chi-restraints excluded: chain F residue 195 ASN Chi-restraints excluded: chain F residue 203 SER Chi-restraints excluded: chain A residue 88 ARG Chi-restraints excluded: chain A residue 177 ASP Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain B residue 14 ASN Chi-restraints excluded: chain B residue 19 VAL Chi-restraints excluded: chain B residue 112 ARG Chi-restraints excluded: chain B residue 149 ASN Chi-restraints excluded: chain B residue 193 ILE Chi-restraints excluded: chain B residue 197 PHE Chi-restraints excluded: chain B residue 203 SER Chi-restraints excluded: chain D residue 19 VAL Chi-restraints excluded: chain D residue 38 GLU Chi-restraints excluded: chain D residue 58 GLU Chi-restraints excluded: chain D residue 85 ASN Chi-restraints excluded: chain D residue 108 LEU Chi-restraints excluded: chain D residue 126 GLU Chi-restraints excluded: chain C residue 5 ASP Chi-restraints excluded: chain C residue 24 ASP Chi-restraints excluded: chain C residue 40 LEU Chi-restraints excluded: chain C residue 61 LEU Chi-restraints excluded: chain C residue 99 ASP Chi-restraints excluded: chain C residue 126 GLU Chi-restraints excluded: chain C residue 144 LYS Chi-restraints excluded: chain C residue 155 THR Chi-restraints excluded: chain C residue 166 SER Chi-restraints excluded: chain C residue 188 LEU Chi-restraints excluded: chain C residue 200 LEU Chi-restraints excluded: chain G residue 26 GLU Chi-restraints excluded: chain G residue 29 LEU Chi-restraints excluded: chain G residue 42 GLN Chi-restraints excluded: chain G residue 49 ARG Chi-restraints excluded: chain G residue 60 ARG Chi-restraints excluded: chain G residue 178 MET Chi-restraints excluded: chain G residue 193 ILE Chi-restraints excluded: chain H residue 195 ASN Chi-restraints excluded: chain H residue 203 SER Chi-restraints excluded: chain I residue 10 VAL Chi-restraints excluded: chain I residue 165 THR Chi-restraints excluded: chain I residue 177 ASP Chi-restraints excluded: chain I residue 188 LEU Chi-restraints excluded: chain J residue 14 ASN Chi-restraints excluded: chain J residue 19 VAL Chi-restraints excluded: chain J residue 112 ARG Chi-restraints excluded: chain J residue 193 ILE Chi-restraints excluded: chain J residue 197 PHE Chi-restraints excluded: chain J residue 203 SER Chi-restraints excluded: chain K residue 5 ASP Chi-restraints excluded: chain K residue 7 LEU Chi-restraints excluded: chain K residue 38 GLU Chi-restraints excluded: chain K residue 50 THR Chi-restraints excluded: chain K residue 58 GLU Chi-restraints excluded: chain K residue 85 ASN Chi-restraints excluded: chain K residue 96 SER Chi-restraints excluded: chain K residue 108 LEU Chi-restraints excluded: chain K residue 129 ILE Chi-restraints excluded: chain K residue 136 LYS Chi-restraints excluded: chain K residue 188 LEU Chi-restraints excluded: chain L residue 5 ASP Chi-restraints excluded: chain L residue 40 LEU Chi-restraints excluded: chain L residue 61 LEU Chi-restraints excluded: chain L residue 99 ASP Chi-restraints excluded: chain L residue 126 GLU Chi-restraints excluded: chain L residue 144 LYS Chi-restraints excluded: chain L residue 155 THR Chi-restraints excluded: chain L residue 166 SER Chi-restraints excluded: chain L residue 188 LEU Chi-restraints excluded: chain L residue 200 LEU Chi-restraints excluded: chain M residue 29 LEU Chi-restraints excluded: chain M residue 45 GLN Chi-restraints excluded: chain M residue 49 ARG Chi-restraints excluded: chain M residue 60 ARG Chi-restraints excluded: chain M residue 94 LYS Chi-restraints excluded: chain N residue 53 GLU Chi-restraints excluded: chain N residue 56 ARG Chi-restraints excluded: chain N residue 118 LEU Chi-restraints excluded: chain N residue 203 SER Chi-restraints excluded: chain O residue 10 VAL Chi-restraints excluded: chain O residue 177 ASP Chi-restraints excluded: chain O residue 188 LEU Chi-restraints excluded: chain P residue 14 ASN Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 112 ARG Chi-restraints excluded: chain P residue 117 ASN Chi-restraints excluded: chain P residue 151 GLU Chi-restraints excluded: chain P residue 193 ILE Chi-restraints excluded: chain P residue 197 PHE Chi-restraints excluded: chain Q residue 7 LEU Chi-restraints excluded: chain Q residue 30 GLU Chi-restraints excluded: chain Q residue 38 GLU Chi-restraints excluded: chain Q residue 50 THR Chi-restraints excluded: chain Q residue 72 GLU Chi-restraints excluded: chain Q residue 85 ASN Chi-restraints excluded: chain Q residue 96 SER Chi-restraints excluded: chain Q residue 108 LEU Chi-restraints excluded: chain Q residue 116 GLU Chi-restraints excluded: chain R residue 24 ASP Chi-restraints excluded: chain R residue 40 LEU Chi-restraints excluded: chain R residue 61 LEU Chi-restraints excluded: chain R residue 99 ASP Chi-restraints excluded: chain R residue 126 GLU Chi-restraints excluded: chain R residue 140 GLN Chi-restraints excluded: chain R residue 166 SER Chi-restraints excluded: chain R residue 188 LEU Chi-restraints excluded: chain R residue 200 LEU Chi-restraints excluded: chain S residue 29 LEU Chi-restraints excluded: chain S residue 49 ARG Chi-restraints excluded: chain S residue 60 ARG Chi-restraints excluded: chain S residue 138 MET Chi-restraints excluded: chain S residue 193 ILE Chi-restraints excluded: chain T residue 5 ASP Chi-restraints excluded: chain T residue 40 LEU Chi-restraints excluded: chain T residue 55 LYS Chi-restraints excluded: chain T residue 118 LEU Chi-restraints excluded: chain T residue 203 SER Chi-restraints excluded: chain U residue 28 VAL Chi-restraints excluded: chain U residue 152 LEU Chi-restraints excluded: chain U residue 177 ASP Chi-restraints excluded: chain U residue 188 LEU Chi-restraints excluded: chain V residue 19 VAL Chi-restraints excluded: chain V residue 43 LEU Chi-restraints excluded: chain V residue 151 GLU Chi-restraints excluded: chain V residue 193 ILE Chi-restraints excluded: chain V residue 197 PHE Chi-restraints excluded: chain V residue 203 SER Chi-restraints excluded: chain W residue 5 ASP Chi-restraints excluded: chain W residue 10 VAL Chi-restraints excluded: chain W residue 15 LEU Chi-restraints excluded: chain W residue 38 GLU Chi-restraints excluded: chain W residue 85 ASN Chi-restraints excluded: chain W residue 96 SER Chi-restraints excluded: chain X residue 24 ASP Chi-restraints excluded: chain X residue 61 LEU Chi-restraints excluded: chain X residue 99 ASP Chi-restraints excluded: chain X residue 144 LYS Chi-restraints excluded: chain X residue 155 THR Chi-restraints excluded: chain X residue 166 SER Chi-restraints excluded: chain X residue 188 LEU Chi-restraints excluded: chain X residue 200 LEU Chi-restraints excluded: chain Y residue 29 LEU Chi-restraints excluded: chain Y residue 42 GLN Chi-restraints excluded: chain Y residue 49 ARG Chi-restraints excluded: chain Y residue 140 GLN Chi-restraints excluded: chain Y residue 183 GLN Chi-restraints excluded: chain Z residue 165 THR Chi-restraints excluded: chain Z residue 203 SER Chi-restraints excluded: chain 0 residue 88 ARG Chi-restraints excluded: chain 0 residue 177 ASP Chi-restraints excluded: chain 1 residue 14 ASN Chi-restraints excluded: chain 1 residue 19 VAL Chi-restraints excluded: chain 1 residue 112 ARG Chi-restraints excluded: chain 1 residue 172 GLU Chi-restraints excluded: chain 1 residue 193 ILE Chi-restraints excluded: chain 1 residue 197 PHE Chi-restraints excluded: chain 2 residue 19 VAL Chi-restraints excluded: chain 2 residue 38 GLU Chi-restraints excluded: chain 2 residue 58 GLU Chi-restraints excluded: chain 2 residue 85 ASN Chi-restraints excluded: chain 2 residue 89 GLU Chi-restraints excluded: chain 2 residue 108 LEU Chi-restraints excluded: chain 2 residue 126 GLU Chi-restraints excluded: chain 2 residue 144 LYS Chi-restraints excluded: chain 2 residue 171 MET Chi-restraints excluded: chain 3 residue 5 ASP Chi-restraints excluded: chain 3 residue 24 ASP Chi-restraints excluded: chain 3 residue 40 LEU Chi-restraints excluded: chain 3 residue 61 LEU Chi-restraints excluded: chain 3 residue 99 ASP Chi-restraints excluded: chain 3 residue 126 GLU Chi-restraints excluded: chain 3 residue 144 LYS Chi-restraints excluded: chain 3 residue 155 THR Chi-restraints excluded: chain 3 residue 188 LEU Chi-restraints excluded: chain 3 residue 200 LEU Chi-restraints excluded: chain 4 residue 26 GLU Chi-restraints excluded: chain 4 residue 29 LEU Chi-restraints excluded: chain 4 residue 42 GLN Chi-restraints excluded: chain 4 residue 49 ARG Chi-restraints excluded: chain 4 residue 60 ARG Chi-restraints excluded: chain 4 residue 178 MET Chi-restraints excluded: chain 4 residue 193 ILE Chi-restraints excluded: chain 6 residue 10 VAL Chi-restraints excluded: chain 6 residue 165 THR Chi-restraints excluded: chain 6 residue 177 ASP Chi-restraints excluded: chain 7 residue 14 ASN Chi-restraints excluded: chain 7 residue 19 VAL Chi-restraints excluded: chain 7 residue 93 ARG Chi-restraints excluded: chain 7 residue 112 ARG Chi-restraints excluded: chain 7 residue 193 ILE Chi-restraints excluded: chain 7 residue 197 PHE Chi-restraints excluded: chain 7 residue 203 SER Chi-restraints excluded: chain 8 residue 5 ASP Chi-restraints excluded: chain 8 residue 7 LEU Chi-restraints excluded: chain 8 residue 38 GLU Chi-restraints excluded: chain 8 residue 50 THR Chi-restraints excluded: chain 8 residue 85 ASN Chi-restraints excluded: chain 8 residue 96 SER Chi-restraints excluded: chain 8 residue 108 LEU Chi-restraints excluded: chain 8 residue 129 ILE Chi-restraints excluded: chain 8 residue 136 LYS Chi-restraints excluded: chain 8 residue 188 LEU Chi-restraints excluded: chain 9 residue 5 ASP Chi-restraints excluded: chain 9 residue 40 LEU Chi-restraints excluded: chain 9 residue 61 LEU Chi-restraints excluded: chain 9 residue 99 ASP Chi-restraints excluded: chain 9 residue 126 GLU Chi-restraints excluded: chain 9 residue 144 LYS Chi-restraints excluded: chain 9 residue 155 THR Chi-restraints excluded: chain 9 residue 166 SER Chi-restraints excluded: chain 9 residue 188 LEU Chi-restraints excluded: chain 9 residue 200 LEU Chi-restraints excluded: chain a residue 29 LEU Chi-restraints excluded: chain a residue 45 GLN Chi-restraints excluded: chain a residue 49 ARG Chi-restraints excluded: chain a residue 60 ARG Chi-restraints excluded: chain a residue 94 LYS Chi-restraints excluded: chain b residue 53 GLU Chi-restraints excluded: chain b residue 56 ARG Chi-restraints excluded: chain b residue 118 LEU Chi-restraints excluded: chain b residue 203 SER Chi-restraints excluded: chain c residue 10 VAL Chi-restraints excluded: chain c residue 177 ASP Chi-restraints excluded: chain d residue 14 ASN Chi-restraints excluded: chain d residue 19 VAL Chi-restraints excluded: chain d residue 112 ARG Chi-restraints excluded: chain d residue 117 ASN Chi-restraints excluded: chain d residue 151 GLU Chi-restraints excluded: chain d residue 193 ILE Chi-restraints excluded: chain d residue 197 PHE Chi-restraints excluded: chain d residue 203 SER Chi-restraints excluded: chain e residue 7 LEU Chi-restraints excluded: chain e residue 30 GLU Chi-restraints excluded: chain e residue 38 GLU Chi-restraints excluded: chain e residue 50 THR Chi-restraints excluded: chain e residue 72 GLU Chi-restraints excluded: chain e residue 85 ASN Chi-restraints excluded: chain e residue 96 SER Chi-restraints excluded: chain e residue 108 LEU Chi-restraints excluded: chain e residue 116 GLU Chi-restraints excluded: chain f residue 24 ASP Chi-restraints excluded: chain f residue 40 LEU Chi-restraints excluded: chain f residue 61 LEU Chi-restraints excluded: chain f residue 99 ASP Chi-restraints excluded: chain f residue 126 GLU Chi-restraints excluded: chain f residue 140 GLN Chi-restraints excluded: chain f residue 166 SER Chi-restraints excluded: chain f residue 188 LEU Chi-restraints excluded: chain f residue 200 LEU Chi-restraints excluded: chain g residue 29 LEU Chi-restraints excluded: chain g residue 49 ARG Chi-restraints excluded: chain g residue 60 ARG Chi-restraints excluded: chain g residue 138 MET Chi-restraints excluded: chain g residue 193 ILE Chi-restraints excluded: chain h residue 5 ASP Chi-restraints excluded: chain h residue 40 LEU Chi-restraints excluded: chain h residue 55 LYS Chi-restraints excluded: chain h residue 118 LEU Chi-restraints excluded: chain h residue 203 SER Chi-restraints excluded: chain i residue 28 VAL Chi-restraints excluded: chain i residue 152 LEU Chi-restraints excluded: chain i residue 177 ASP Chi-restraints excluded: chain i residue 188 LEU Chi-restraints excluded: chain j residue 19 VAL Chi-restraints excluded: chain j residue 43 LEU Chi-restraints excluded: chain j residue 151 GLU Chi-restraints excluded: chain j residue 193 ILE Chi-restraints excluded: chain j residue 197 PHE Chi-restraints excluded: chain j residue 203 SER Chi-restraints excluded: chain k residue 5 ASP Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 15 LEU Chi-restraints excluded: chain k residue 38 GLU Chi-restraints excluded: chain k residue 85 ASN Chi-restraints excluded: chain k residue 96 SER Chi-restraints excluded: chain l residue 24 ASP Chi-restraints excluded: chain l residue 61 LEU Chi-restraints excluded: chain l residue 99 ASP Chi-restraints excluded: chain l residue 144 LYS Chi-restraints excluded: chain l residue 155 THR Chi-restraints excluded: chain l residue 166 SER Chi-restraints excluded: chain l residue 188 LEU Chi-restraints excluded: chain l residue 200 LEU Chi-restraints excluded: chain m residue 29 LEU Chi-restraints excluded: chain m residue 42 GLN Chi-restraints excluded: chain m residue 49 ARG Chi-restraints excluded: chain m residue 140 GLN Chi-restraints excluded: chain m residue 183 GLN Chi-restraints excluded: chain n residue 165 THR Chi-restraints excluded: chain n residue 203 SER Chi-restraints excluded: chain o residue 88 ARG Chi-restraints excluded: chain o residue 177 ASP Chi-restraints excluded: chain p residue 14 ASN Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 112 ARG Chi-restraints excluded: chain p residue 172 GLU Chi-restraints excluded: chain p residue 193 ILE Chi-restraints excluded: chain p residue 197 PHE Chi-restraints excluded: chain q residue 19 VAL Chi-restraints excluded: chain q residue 38 GLU Chi-restraints excluded: chain q residue 58 GLU Chi-restraints excluded: chain q residue 85 ASN Chi-restraints excluded: chain q residue 89 GLU Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain q residue 126 GLU Chi-restraints excluded: chain q residue 144 LYS Chi-restraints excluded: chain q residue 171 MET Chi-restraints excluded: chain r residue 5 ASP Chi-restraints excluded: chain r residue 24 ASP Chi-restraints excluded: chain r residue 40 LEU Chi-restraints excluded: chain r residue 61 LEU Chi-restraints excluded: chain r residue 99 ASP Chi-restraints excluded: chain r residue 126 GLU Chi-restraints excluded: chain r residue 144 LYS Chi-restraints excluded: chain r residue 155 THR Chi-restraints excluded: chain r residue 188 LEU Chi-restraints excluded: chain r residue 200 LEU Chi-restraints excluded: chain s residue 26 GLU Chi-restraints excluded: chain s residue 29 LEU Chi-restraints excluded: chain s residue 42 GLN Chi-restraints excluded: chain s residue 49 ARG Chi-restraints excluded: chain s residue 60 ARG Chi-restraints excluded: chain s residue 178 MET Chi-restraints excluded: chain s residue 193 ILE Chi-restraints excluded: chain u residue 10 VAL Chi-restraints excluded: chain u residue 165 THR Chi-restraints excluded: chain u residue 177 ASP Chi-restraints excluded: chain v residue 14 ASN Chi-restraints excluded: chain v residue 19 VAL Chi-restraints excluded: chain v residue 112 ARG Chi-restraints excluded: chain v residue 193 ILE Chi-restraints excluded: chain v residue 197 PHE Chi-restraints excluded: chain v residue 203 SER Chi-restraints excluded: chain w residue 5 ASP Chi-restraints excluded: chain w residue 7 LEU Chi-restraints excluded: chain w residue 38 GLU Chi-restraints excluded: chain w residue 50 THR Chi-restraints excluded: chain w residue 85 ASN Chi-restraints excluded: chain w residue 96 SER Chi-restraints excluded: chain w residue 108 LEU Chi-restraints excluded: chain w residue 129 ILE Chi-restraints excluded: chain w residue 136 LYS Chi-restraints excluded: chain w residue 188 LEU Chi-restraints excluded: chain x residue 5 ASP Chi-restraints excluded: chain x residue 40 LEU Chi-restraints excluded: chain x residue 61 LEU Chi-restraints excluded: chain x residue 99 ASP Chi-restraints excluded: chain x residue 126 GLU Chi-restraints excluded: chain x residue 144 LYS Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 166 SER Chi-restraints excluded: chain x residue 188 LEU Chi-restraints excluded: chain x residue 200 LEU Chi-restraints excluded: chain y residue 29 LEU Chi-restraints excluded: chain y residue 45 GLN Chi-restraints excluded: chain y residue 49 ARG Chi-restraints excluded: chain y residue 60 ARG Chi-restraints excluded: chain y residue 94 LYS Chi-restraints excluded: chain z residue 53 GLU Chi-restraints excluded: chain z residue 56 ARG Chi-restraints excluded: chain z residue 118 LEU Chi-restraints excluded: chain z residue 203 SER Chi-restraints excluded: chain AA residue 10 VAL Chi-restraints excluded: chain AA residue 177 ASP Chi-restraints excluded: chain AB residue 14 ASN Chi-restraints excluded: chain AB residue 19 VAL Chi-restraints excluded: chain AB residue 112 ARG Chi-restraints excluded: chain AB residue 117 ASN Chi-restraints excluded: chain AB residue 151 GLU Chi-restraints excluded: chain AB residue 193 ILE Chi-restraints excluded: chain AB residue 197 PHE Chi-restraints excluded: chain AB residue 203 SER Chi-restraints excluded: chain AC residue 7 LEU Chi-restraints excluded: chain AC residue 30 GLU Chi-restraints excluded: chain AC residue 38 GLU Chi-restraints excluded: chain AC residue 50 THR Chi-restraints excluded: chain AC residue 72 GLU Chi-restraints excluded: chain AC residue 85 ASN Chi-restraints excluded: chain AC residue 96 SER Chi-restraints excluded: chain AC residue 108 LEU Chi-restraints excluded: chain AC residue 116 GLU Chi-restraints excluded: chain AD residue 24 ASP Chi-restraints excluded: chain AD residue 40 LEU Chi-restraints excluded: chain AD residue 61 LEU Chi-restraints excluded: chain AD residue 99 ASP Chi-restraints excluded: chain AD residue 126 GLU Chi-restraints excluded: chain AD residue 140 GLN Chi-restraints excluded: chain AD residue 166 SER Chi-restraints excluded: chain AD residue 188 LEU Chi-restraints excluded: chain AD residue 200 LEU Chi-restraints excluded: chain AE residue 29 LEU Chi-restraints excluded: chain AE residue 49 ARG Chi-restraints excluded: chain AE residue 60 ARG Chi-restraints excluded: chain AE residue 138 MET Chi-restraints excluded: chain AE residue 193 ILE Chi-restraints excluded: chain AF residue 5 ASP Chi-restraints excluded: chain AF residue 40 LEU Chi-restraints excluded: chain AF residue 55 LYS Chi-restraints excluded: chain AF residue 118 LEU Chi-restraints excluded: chain AF residue 203 SER Chi-restraints excluded: chain AG residue 28 VAL Chi-restraints excluded: chain AG residue 152 LEU Chi-restraints excluded: chain AG residue 177 ASP Chi-restraints excluded: chain AG residue 188 LEU Chi-restraints excluded: chain AH residue 19 VAL Chi-restraints excluded: chain AH residue 43 LEU Chi-restraints excluded: chain AH residue 151 GLU Chi-restraints excluded: chain AH residue 193 ILE Chi-restraints excluded: chain AH residue 197 PHE Chi-restraints excluded: chain AH residue 203 SER Chi-restraints excluded: chain AI residue 5 ASP Chi-restraints excluded: chain AI residue 10 VAL Chi-restraints excluded: chain AI residue 15 LEU Chi-restraints excluded: chain AI residue 38 GLU Chi-restraints excluded: chain AI residue 85 ASN Chi-restraints excluded: chain AI residue 96 SER Chi-restraints excluded: chain AJ residue 24 ASP Chi-restraints excluded: chain AJ residue 61 LEU Chi-restraints excluded: chain AJ residue 99 ASP Chi-restraints excluded: chain AJ residue 144 LYS Chi-restraints excluded: chain AJ residue 155 THR Chi-restraints excluded: chain AJ residue 166 SER Chi-restraints excluded: chain AJ residue 188 LEU Chi-restraints excluded: chain AJ residue 200 LEU Chi-restraints excluded: chain AK residue 29 LEU Chi-restraints excluded: chain AK residue 42 GLN Chi-restraints excluded: chain AK residue 49 ARG Chi-restraints excluded: chain AK residue 140 GLN Chi-restraints excluded: chain AK residue 183 GLN Chi-restraints excluded: chain AL residue 165 THR Chi-restraints excluded: chain AL residue 203 SER Chi-restraints excluded: chain AM residue 88 ARG Chi-restraints excluded: chain AM residue 177 ASP Chi-restraints excluded: chain AN residue 14 ASN Chi-restraints excluded: chain AN residue 19 VAL Chi-restraints excluded: chain AN residue 112 ARG Chi-restraints excluded: chain AN residue 172 GLU Chi-restraints excluded: chain AN residue 193 ILE Chi-restraints excluded: chain AN residue 197 PHE Chi-restraints excluded: chain AO residue 19 VAL Chi-restraints excluded: chain AO residue 38 GLU Chi-restraints excluded: chain AO residue 58 GLU Chi-restraints excluded: chain AO residue 85 ASN Chi-restraints excluded: chain AO residue 89 GLU Chi-restraints excluded: chain AO residue 108 LEU Chi-restraints excluded: chain AO residue 126 GLU Chi-restraints excluded: chain AO residue 144 LYS Chi-restraints excluded: chain AO residue 171 MET Chi-restraints excluded: chain AP residue 5 ASP Chi-restraints excluded: chain AP residue 24 ASP Chi-restraints excluded: chain AP residue 40 LEU Chi-restraints excluded: chain AP residue 61 LEU Chi-restraints excluded: chain AP residue 99 ASP Chi-restraints excluded: chain AP residue 126 GLU Chi-restraints excluded: chain AP residue 144 LYS Chi-restraints excluded: chain AP residue 155 THR Chi-restraints excluded: chain AP residue 188 LEU Chi-restraints excluded: chain AP residue 200 LEU Chi-restraints excluded: chain AQ residue 26 GLU Chi-restraints excluded: chain AQ residue 29 LEU Chi-restraints excluded: chain AQ residue 42 GLN Chi-restraints excluded: chain AQ residue 49 ARG Chi-restraints excluded: chain AQ residue 60 ARG Chi-restraints excluded: chain AQ residue 178 MET Chi-restraints excluded: chain AQ residue 193 ILE Chi-restraints excluded: chain AS residue 10 VAL Chi-restraints excluded: chain AS residue 165 THR Chi-restraints excluded: chain AS residue 177 ASP Chi-restraints excluded: chain AT residue 14 ASN Chi-restraints excluded: chain AT residue 19 VAL Chi-restraints excluded: chain AT residue 100 THR Chi-restraints excluded: chain AT residue 112 ARG Chi-restraints excluded: chain AT residue 144 LYS Chi-restraints excluded: chain AT residue 193 ILE Chi-restraints excluded: chain AT residue 197 PHE Chi-restraints excluded: chain AT residue 203 SER Chi-restraints excluded: chain AU residue 5 ASP Chi-restraints excluded: chain AU residue 7 LEU Chi-restraints excluded: chain AU residue 38 GLU Chi-restraints excluded: chain AU residue 50 THR Chi-restraints excluded: chain AU residue 85 ASN Chi-restraints excluded: chain AU residue 96 SER Chi-restraints excluded: chain AU residue 108 LEU Chi-restraints excluded: chain AU residue 129 ILE Chi-restraints excluded: chain AU residue 136 LYS Chi-restraints excluded: chain AU residue 188 LEU Chi-restraints excluded: chain AV residue 5 ASP Chi-restraints excluded: chain AV residue 40 LEU Chi-restraints excluded: chain AV residue 61 LEU Chi-restraints excluded: chain AV residue 99 ASP Chi-restraints excluded: chain AV residue 126 GLU Chi-restraints excluded: chain AV residue 144 LYS Chi-restraints excluded: chain AV residue 155 THR Chi-restraints excluded: chain AV residue 166 SER Chi-restraints excluded: chain AV residue 188 LEU Chi-restraints excluded: chain AV residue 200 LEU Chi-restraints excluded: chain AW residue 29 LEU Chi-restraints excluded: chain AW residue 42 GLN Chi-restraints excluded: chain AW residue 45 GLN Chi-restraints excluded: chain AW residue 49 ARG Chi-restraints excluded: chain AW residue 60 ARG Chi-restraints excluded: chain AW residue 94 LYS Chi-restraints excluded: chain AX residue 53 GLU Chi-restraints excluded: chain AX residue 118 LEU Chi-restraints excluded: chain AX residue 203 SER Chi-restraints excluded: chain AY residue 10 VAL Chi-restraints excluded: chain AY residue 177 ASP Chi-restraints excluded: chain AZ residue 14 ASN Chi-restraints excluded: chain AZ residue 19 VAL Chi-restraints excluded: chain AZ residue 88 ARG Chi-restraints excluded: chain AZ residue 112 ARG Chi-restraints excluded: chain AZ residue 117 ASN Chi-restraints excluded: chain AZ residue 151 GLU Chi-restraints excluded: chain AZ residue 193 ILE Chi-restraints excluded: chain AZ residue 197 PHE Chi-restraints excluded: chain AZ residue 203 SER Chi-restraints excluded: chain A0 residue 7 LEU Chi-restraints excluded: chain A0 residue 30 GLU Chi-restraints excluded: chain A0 residue 38 GLU Chi-restraints excluded: chain A0 residue 50 THR Chi-restraints excluded: chain A0 residue 72 GLU Chi-restraints excluded: chain A0 residue 85 ASN Chi-restraints excluded: chain A0 residue 96 SER Chi-restraints excluded: chain A0 residue 108 LEU Chi-restraints excluded: chain A0 residue 116 GLU Chi-restraints excluded: chain A1 residue 24 ASP Chi-restraints excluded: chain A1 residue 40 LEU Chi-restraints excluded: chain A1 residue 61 LEU Chi-restraints excluded: chain A1 residue 126 GLU Chi-restraints excluded: chain A1 residue 140 GLN Chi-restraints excluded: chain A1 residue 166 SER Chi-restraints excluded: chain A1 residue 171 MET Chi-restraints excluded: chain A1 residue 188 LEU Chi-restraints excluded: chain A1 residue 200 LEU Chi-restraints excluded: chain A2 residue 29 LEU Chi-restraints excluded: chain A2 residue 49 ARG Chi-restraints excluded: chain A2 residue 56 ARG Chi-restraints excluded: chain A2 residue 138 MET Chi-restraints excluded: chain A2 residue 193 ILE Chi-restraints excluded: chain A3 residue 5 ASP Chi-restraints excluded: chain A3 residue 55 LYS Chi-restraints excluded: chain A3 residue 118 LEU Chi-restraints excluded: chain A3 residue 203 SER Chi-restraints excluded: chain A4 residue 28 VAL Chi-restraints excluded: chain A4 residue 152 LEU Chi-restraints excluded: chain A4 residue 177 ASP Chi-restraints excluded: chain A4 residue 188 LEU Chi-restraints excluded: chain A5 residue 19 VAL Chi-restraints excluded: chain A5 residue 151 GLU Chi-restraints excluded: chain A5 residue 193 ILE Chi-restraints excluded: chain A5 residue 197 PHE Chi-restraints excluded: chain A5 residue 203 SER Chi-restraints excluded: chain A6 residue 5 ASP Chi-restraints excluded: chain A6 residue 15 LEU Chi-restraints excluded: chain A6 residue 38 GLU Chi-restraints excluded: chain A6 residue 58 GLU Chi-restraints excluded: chain A6 residue 96 SER Chi-restraints excluded: chain A7 residue 61 LEU Chi-restraints excluded: chain A7 residue 99 ASP Chi-restraints excluded: chain A7 residue 144 LYS Chi-restraints excluded: chain A7 residue 155 THR Chi-restraints excluded: chain A7 residue 166 SER Chi-restraints excluded: chain A7 residue 188 LEU Chi-restraints excluded: chain A7 residue 200 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2016 random chunks: chunk 1812 optimal weight: 0.9990 chunk 1378 optimal weight: 4.9990 chunk 951 optimal weight: 1.9990 chunk 203 optimal weight: 0.7980 chunk 875 optimal weight: 10.0000 chunk 1231 optimal weight: 0.7980 chunk 1840 optimal weight: 8.9990 chunk 1948 optimal weight: 5.9990 chunk 961 optimal weight: 4.9990 chunk 1744 optimal weight: 6.9990 chunk 525 optimal weight: 60.0000 overall best weight: 1.9186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 110 GLN ** A 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 153 GLN A 154 GLN B 173 ASN B 196 GLN ** D 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 59 GLN ** G 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 85 ASN I 110 GLN ** I 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 173 ASN ** K 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 117 ASN ** K 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 59 GLN L 85 ASN ** L 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 117 ASN ** O 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 173 ASN P 196 GLN Q 14 ASN ** Q 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 105 GLN ** S 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 195 ASN ** T 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 173 ASN ** T 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 110 GLN ** V 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 111 GLN ** V 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 173 ASN V 196 GLN ** W 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 110 GLN ** 0 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 153 GLN 0 154 GLN 1 196 GLN ** 2 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 59 GLN ** 4 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 85 ASN 6 110 GLN ** 6 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 173 ASN 7 196 GLN ** 8 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 117 ASN ** 8 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 59 GLN 9 85 ASN ** 9 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 173 ASN e 14 ASN ** e 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 105 GLN ** g 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 195 ASN h 59 GLN ** h 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 173 ASN ** h 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 110 GLN ** i 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 111 GLN ** j 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 173 ASN j 196 GLN ** k 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 110 GLN ** o 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 153 GLN o 154 GLN p 196 GLN ** q 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 59 GLN ** s 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 85 ASN u 110 GLN ** u 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 173 ASN ** w 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 59 GLN x 85 ASN ** x 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 173 ASN AC 14 ASN ** AC 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 105 GLN ** AE 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 195 ASN AF 59 GLN ** AF 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 173 ASN ** AF 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 110 GLN ** AG 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AH 111 GLN ** AH 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AH 173 ASN AH 196 GLN ** AI 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 110 GLN ** AM 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 153 GLN AM 154 GLN ** AO 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AQ 59 GLN ** AQ 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 85 ASN AS 110 GLN ** AS 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AT 173 ASN AT 196 GLN ** AU 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 59 GLN AV 85 ASN ** AV 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 117 ASN ** AY 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 85 ASN ** AZ 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 14 ASN ** A0 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 195 ASN ** A3 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 173 ASN ** A4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A5 173 ASN ** A6 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A7 45 GLN ** A7 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A7 137 ASN ** A7 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 83 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5283 moved from start: 0.8366 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 158992 Z= 0.231 Angle : 0.845 13.659 213440 Z= 0.438 Chirality : 0.041 0.339 24752 Planarity : 0.004 0.081 28560 Dihedral : 6.752 159.195 22192 Min Nonbonded Distance : 2.089 Molprobity Statistics. All-atom Clashscore : 29.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.44 % Favored : 98.56 % Rotamer: Outliers : 4.86 % Allowed : 27.22 % Favored : 67.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.28 (0.05), residues: 20384 helix: 2.45 (0.03), residues: 18928 sheet: None (None), residues: 0 loop : -1.99 (0.13), residues: 1456 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRPAS 71 PHE 0.051 0.002 PHE C 197 TYR 0.036 0.002 TYR K 104 ARG 0.020 0.001 ARG S 56 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 40768 Ramachandran restraints generated. 20384 Oldfield, 0 Emsley, 20384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 40768 Ramachandran restraints generated. 20384 Oldfield, 0 Emsley, 20384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 6558 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 781 poor density : 5777 time to evaluate : 12.371 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 29 LEU cc_start: 0.6769 (OUTLIER) cc_final: 0.5371 (tp) REVERT: E 56 ARG cc_start: 0.4417 (tmm160) cc_final: 0.3821 (tmm160) REVERT: D 21 LYS cc_start: 0.6069 (ptpt) cc_final: 0.5698 (ptpt) REVERT: G 29 LEU cc_start: 0.4983 (OUTLIER) cc_final: 0.4448 (tp) REVERT: G 137 ASN cc_start: 0.5579 (p0) cc_final: 0.4138 (p0) REVERT: K 129 ILE cc_start: 0.6549 (OUTLIER) cc_final: 0.6222 (mm) REVERT: M 129 ILE cc_start: 0.6988 (mm) cc_final: 0.6666 (mm) REVERT: O 14 ASN cc_start: 0.5622 (t0) cc_final: 0.5295 (t0) REVERT: Q 17 ASP cc_start: 0.4715 (t0) cc_final: 0.4433 (t0) REVERT: Q 21 LYS cc_start: 0.6557 (ptpt) cc_final: 0.6130 (ptpt) REVERT: V 144 LYS cc_start: 0.6055 (mttt) cc_final: 0.5776 (mttt) REVERT: Y 29 LEU cc_start: 0.6317 (OUTLIER) cc_final: 0.6073 (tp) REVERT: Y 56 ARG cc_start: 0.4428 (tmm160) cc_final: 0.3842 (tmm160) REVERT: 2 21 LYS cc_start: 0.5933 (ptpt) cc_final: 0.5622 (ptpt) REVERT: 4 29 LEU cc_start: 0.4968 (OUTLIER) cc_final: 0.4426 (tp) REVERT: 4 137 ASN cc_start: 0.5599 (p0) cc_final: 0.4159 (p0) REVERT: 8 129 ILE cc_start: 0.6545 (OUTLIER) cc_final: 0.6224 (mm) REVERT: 8 172 GLU cc_start: 0.4438 (tm-30) cc_final: 0.4217 (tm-30) REVERT: a 129 ILE cc_start: 0.7005 (mm) cc_final: 0.6610 (mm) REVERT: e 17 ASP cc_start: 0.4287 (t0) cc_final: 0.3422 (t0) REVERT: j 144 LYS cc_start: 0.6047 (mttt) cc_final: 0.5772 (mttt) REVERT: m 29 LEU cc_start: 0.6317 (OUTLIER) cc_final: 0.6064 (tp) REVERT: m 56 ARG cc_start: 0.4404 (tmm160) cc_final: 0.3819 (tmm160) REVERT: q 21 LYS cc_start: 0.5941 (ptpt) cc_final: 0.5626 (ptpt) REVERT: s 29 LEU cc_start: 0.4942 (OUTLIER) cc_final: 0.4398 (tp) REVERT: s 137 ASN cc_start: 0.5598 (p0) cc_final: 0.4164 (p0) REVERT: w 129 ILE cc_start: 0.6529 (OUTLIER) cc_final: 0.6209 (mm) REVERT: w 172 GLU cc_start: 0.4448 (tm-30) cc_final: 0.4195 (tm-30) REVERT: y 129 ILE cc_start: 0.7011 (mm) cc_final: 0.6626 (mm) REVERT: AC 17 ASP cc_start: 0.4301 (t0) cc_final: 0.3442 (t0) REVERT: AH 114 MET cc_start: 0.4377 (ptp) cc_final: 0.2939 (ptp) REVERT: AH 144 LYS cc_start: 0.6046 (mttt) cc_final: 0.5774 (mttt) REVERT: AK 29 LEU cc_start: 0.6345 (OUTLIER) cc_final: 0.6011 (tp) REVERT: AK 56 ARG cc_start: 0.4377 (tmm160) cc_final: 0.3806 (tmm160) REVERT: AO 21 LYS cc_start: 0.5930 (ptpt) cc_final: 0.5632 (ptpt) REVERT: AQ 29 LEU cc_start: 0.4941 (OUTLIER) cc_final: 0.4393 (tp) REVERT: AQ 137 ASN cc_start: 0.5563 (p0) cc_final: 0.4114 (p0) REVERT: AU 129 ILE cc_start: 0.6541 (OUTLIER) cc_final: 0.6209 (mm) REVERT: AU 172 GLU cc_start: 0.4424 (tm-30) cc_final: 0.4182 (tm-30) REVERT: AW 129 ILE cc_start: 0.6833 (mm) cc_final: 0.6377 (mm) REVERT: A0 17 ASP cc_start: 0.4317 (t0) cc_final: 0.3327 (t0) REVERT: A2 64 ASP cc_start: 0.4653 (p0) cc_final: 0.4349 (p0) REVERT: A2 97 LEU cc_start: 0.5027 (mp) cc_final: 0.4229 (mp) REVERT: A5 136 LYS cc_start: 0.6023 (tptp) cc_final: 0.5091 (tptp) outliers start: 781 outliers final: 488 residues processed: 6138 average time/residue: 1.2169 time to fit residues: 12765.1609 Evaluate side-chains 5644 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 500 poor density : 5144 time to evaluate : 11.678 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 29 LEU Chi-restraints excluded: chain E residue 42 GLN Chi-restraints excluded: chain E residue 49 ARG Chi-restraints excluded: chain E residue 85 ASN Chi-restraints excluded: chain E residue 134 THR Chi-restraints excluded: chain E residue 137 ASN Chi-restraints excluded: chain E residue 140 GLN Chi-restraints excluded: chain E residue 183 GLN Chi-restraints excluded: chain F residue 203 SER Chi-restraints excluded: chain A residue 177 ASP Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain B residue 14 ASN Chi-restraints excluded: chain B residue 19 VAL Chi-restraints excluded: chain B residue 152 LEU Chi-restraints excluded: chain B residue 193 ILE Chi-restraints excluded: chain B residue 197 PHE Chi-restraints excluded: chain B residue 203 SER Chi-restraints excluded: chain D residue 5 ASP Chi-restraints excluded: chain D residue 10 VAL Chi-restraints excluded: chain D residue 19 VAL Chi-restraints excluded: chain D residue 38 GLU Chi-restraints excluded: chain D residue 85 ASN Chi-restraints excluded: chain D residue 96 SER Chi-restraints excluded: chain D residue 108 LEU Chi-restraints excluded: chain D residue 136 LYS Chi-restraints excluded: chain C residue 5 ASP Chi-restraints excluded: chain C residue 20 SER Chi-restraints excluded: chain C residue 40 LEU Chi-restraints excluded: chain C residue 61 LEU Chi-restraints excluded: chain C residue 126 GLU Chi-restraints excluded: chain C residue 144 LYS Chi-restraints excluded: chain C residue 155 THR Chi-restraints excluded: chain C residue 166 SER Chi-restraints excluded: chain C residue 188 LEU Chi-restraints excluded: chain G residue 29 LEU Chi-restraints excluded: chain G residue 42 GLN Chi-restraints excluded: chain G residue 49 ARG Chi-restraints excluded: chain G residue 60 ARG Chi-restraints excluded: chain G residue 193 ILE Chi-restraints excluded: chain H residue 203 SER Chi-restraints excluded: chain I residue 10 VAL Chi-restraints excluded: chain I residue 177 ASP Chi-restraints excluded: chain I residue 188 LEU Chi-restraints excluded: chain J residue 14 ASN Chi-restraints excluded: chain J residue 19 VAL Chi-restraints excluded: chain J residue 27 LYS Chi-restraints excluded: chain J residue 136 LYS Chi-restraints excluded: chain J residue 144 LYS Chi-restraints excluded: chain J residue 193 ILE Chi-restraints excluded: chain J residue 197 PHE Chi-restraints excluded: chain K residue 5 ASP Chi-restraints excluded: chain K residue 7 LEU Chi-restraints excluded: chain K residue 30 GLU Chi-restraints excluded: chain K residue 41 VAL Chi-restraints excluded: chain K residue 58 GLU Chi-restraints excluded: chain K residue 85 ASN Chi-restraints excluded: chain K residue 89 GLU Chi-restraints excluded: chain K residue 96 SER Chi-restraints excluded: chain K residue 108 LEU Chi-restraints excluded: chain K residue 129 ILE Chi-restraints excluded: chain K residue 140 GLN Chi-restraints excluded: chain K residue 171 MET Chi-restraints excluded: chain K residue 188 LEU Chi-restraints excluded: chain L residue 5 ASP Chi-restraints excluded: chain L residue 40 LEU Chi-restraints excluded: chain L residue 61 LEU Chi-restraints excluded: chain L residue 126 GLU Chi-restraints excluded: chain L residue 144 LYS Chi-restraints excluded: chain L residue 155 THR Chi-restraints excluded: chain L residue 166 SER Chi-restraints excluded: chain L residue 188 LEU Chi-restraints excluded: chain M residue 29 LEU Chi-restraints excluded: chain M residue 49 ARG Chi-restraints excluded: chain M residue 60 ARG Chi-restraints excluded: chain M residue 85 ASN Chi-restraints excluded: chain M residue 94 LYS Chi-restraints excluded: chain M residue 176 LEU Chi-restraints excluded: chain N residue 53 GLU Chi-restraints excluded: chain N residue 118 LEU Chi-restraints excluded: chain O residue 10 VAL Chi-restraints excluded: chain O residue 152 LEU Chi-restraints excluded: chain O residue 177 ASP Chi-restraints excluded: chain O residue 188 LEU Chi-restraints excluded: chain P residue 14 ASN Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 112 ARG Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 151 GLU Chi-restraints excluded: chain P residue 193 ILE Chi-restraints excluded: chain P residue 197 PHE Chi-restraints excluded: chain Q residue 7 LEU Chi-restraints excluded: chain Q residue 10 VAL Chi-restraints excluded: chain Q residue 30 GLU Chi-restraints excluded: chain Q residue 72 GLU Chi-restraints excluded: chain Q residue 85 ASN Chi-restraints excluded: chain Q residue 96 SER Chi-restraints excluded: chain Q residue 108 LEU Chi-restraints excluded: chain Q residue 116 GLU Chi-restraints excluded: chain Q residue 129 ILE Chi-restraints excluded: chain Q residue 196 GLN Chi-restraints excluded: chain R residue 40 LEU Chi-restraints excluded: chain R residue 61 LEU Chi-restraints excluded: chain R residue 126 GLU Chi-restraints excluded: chain R residue 140 GLN Chi-restraints excluded: chain R residue 144 LYS Chi-restraints excluded: chain R residue 166 SER Chi-restraints excluded: chain R residue 188 LEU Chi-restraints excluded: chain S residue 30 GLU Chi-restraints excluded: chain S residue 60 ARG Chi-restraints excluded: chain S residue 138 MET Chi-restraints excluded: chain S residue 193 ILE Chi-restraints excluded: chain T residue 118 LEU Chi-restraints excluded: chain T residue 203 SER Chi-restraints excluded: chain U residue 28 VAL Chi-restraints excluded: chain U residue 152 LEU Chi-restraints excluded: chain U residue 177 ASP Chi-restraints excluded: chain U residue 188 LEU Chi-restraints excluded: chain V residue 5 ASP Chi-restraints excluded: chain V residue 19 VAL Chi-restraints excluded: chain V residue 151 GLU Chi-restraints excluded: chain V residue 193 ILE Chi-restraints excluded: chain V residue 197 PHE Chi-restraints excluded: chain V residue 203 SER Chi-restraints excluded: chain W residue 5 ASP Chi-restraints excluded: chain W residue 15 LEU Chi-restraints excluded: chain W residue 38 GLU Chi-restraints excluded: chain W residue 72 GLU Chi-restraints excluded: chain W residue 96 SER Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 61 LEU Chi-restraints excluded: chain X residue 126 GLU Chi-restraints excluded: chain X residue 138 MET Chi-restraints excluded: chain X residue 144 LYS Chi-restraints excluded: chain X residue 155 THR Chi-restraints excluded: chain X residue 188 LEU Chi-restraints excluded: chain Y residue 29 LEU Chi-restraints excluded: chain Y residue 42 GLN Chi-restraints excluded: chain Y residue 49 ARG Chi-restraints excluded: chain Y residue 85 ASN Chi-restraints excluded: chain Y residue 183 GLN Chi-restraints excluded: chain Z residue 195 ASN Chi-restraints excluded: chain Z residue 203 SER Chi-restraints excluded: chain 0 residue 177 ASP Chi-restraints excluded: chain 1 residue 14 ASN Chi-restraints excluded: chain 1 residue 19 VAL Chi-restraints excluded: chain 1 residue 152 LEU Chi-restraints excluded: chain 1 residue 172 GLU Chi-restraints excluded: chain 1 residue 193 ILE Chi-restraints excluded: chain 1 residue 197 PHE Chi-restraints excluded: chain 2 residue 5 ASP Chi-restraints excluded: chain 2 residue 10 VAL Chi-restraints excluded: chain 2 residue 19 VAL Chi-restraints excluded: chain 2 residue 38 GLU Chi-restraints excluded: chain 2 residue 96 SER Chi-restraints excluded: chain 2 residue 108 LEU Chi-restraints excluded: chain 3 residue 5 ASP Chi-restraints excluded: chain 3 residue 20 SER Chi-restraints excluded: chain 3 residue 40 LEU Chi-restraints excluded: chain 3 residue 61 LEU Chi-restraints excluded: chain 3 residue 126 GLU Chi-restraints excluded: chain 3 residue 144 LYS Chi-restraints excluded: chain 3 residue 151 GLU Chi-restraints excluded: chain 3 residue 155 THR Chi-restraints excluded: chain 3 residue 188 LEU Chi-restraints excluded: chain 4 residue 29 LEU Chi-restraints excluded: chain 4 residue 42 GLN Chi-restraints excluded: chain 4 residue 49 ARG Chi-restraints excluded: chain 4 residue 60 ARG Chi-restraints excluded: chain 5 residue 195 ASN Chi-restraints excluded: chain 6 residue 10 VAL Chi-restraints excluded: chain 6 residue 177 ASP Chi-restraints excluded: chain 7 residue 14 ASN Chi-restraints excluded: chain 7 residue 19 VAL Chi-restraints excluded: chain 7 residue 27 LYS Chi-restraints excluded: chain 7 residue 144 LYS Chi-restraints excluded: chain 7 residue 193 ILE Chi-restraints excluded: chain 7 residue 197 PHE Chi-restraints excluded: chain 7 residue 203 SER Chi-restraints excluded: chain 8 residue 5 ASP Chi-restraints excluded: chain 8 residue 7 LEU Chi-restraints excluded: chain 8 residue 30 GLU Chi-restraints excluded: chain 8 residue 41 VAL Chi-restraints excluded: chain 8 residue 85 ASN Chi-restraints excluded: chain 8 residue 89 GLU Chi-restraints excluded: chain 8 residue 96 SER Chi-restraints excluded: chain 8 residue 108 LEU Chi-restraints excluded: chain 8 residue 129 ILE Chi-restraints excluded: chain 8 residue 171 MET Chi-restraints excluded: chain 8 residue 188 LEU Chi-restraints excluded: chain 9 residue 5 ASP Chi-restraints excluded: chain 9 residue 40 LEU Chi-restraints excluded: chain 9 residue 61 LEU Chi-restraints excluded: chain 9 residue 126 GLU Chi-restraints excluded: chain 9 residue 144 LYS Chi-restraints excluded: chain 9 residue 155 THR Chi-restraints excluded: chain 9 residue 166 SER Chi-restraints excluded: chain 9 residue 188 LEU Chi-restraints excluded: chain a residue 29 LEU Chi-restraints excluded: chain a residue 49 ARG Chi-restraints excluded: chain a residue 60 ARG Chi-restraints excluded: chain a residue 85 ASN Chi-restraints excluded: chain a residue 94 LYS Chi-restraints excluded: chain a residue 176 LEU Chi-restraints excluded: chain b residue 53 GLU Chi-restraints excluded: chain b residue 118 LEU Chi-restraints excluded: chain c residue 10 VAL Chi-restraints excluded: chain c residue 152 LEU Chi-restraints excluded: chain c residue 177 ASP Chi-restraints excluded: chain d residue 14 ASN Chi-restraints excluded: chain d residue 19 VAL Chi-restraints excluded: chain d residue 112 ARG Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 151 GLU Chi-restraints excluded: chain d residue 193 ILE Chi-restraints excluded: chain d residue 197 PHE Chi-restraints excluded: chain d residue 203 SER Chi-restraints excluded: chain e residue 7 LEU Chi-restraints excluded: chain e residue 30 GLU Chi-restraints excluded: chain e residue 85 ASN Chi-restraints excluded: chain e residue 96 SER Chi-restraints excluded: chain e residue 108 LEU Chi-restraints excluded: chain e residue 116 GLU Chi-restraints excluded: chain e residue 129 ILE Chi-restraints excluded: chain f residue 40 LEU Chi-restraints excluded: chain f residue 61 LEU Chi-restraints excluded: chain f residue 126 GLU Chi-restraints excluded: chain f residue 140 GLN Chi-restraints excluded: chain f residue 144 LYS Chi-restraints excluded: chain f residue 166 SER Chi-restraints excluded: chain g residue 30 GLU Chi-restraints excluded: chain g residue 60 ARG Chi-restraints excluded: chain g residue 138 MET Chi-restraints excluded: chain g residue 193 ILE Chi-restraints excluded: chain h residue 118 LEU Chi-restraints excluded: chain h residue 203 SER Chi-restraints excluded: chain i residue 28 VAL Chi-restraints excluded: chain i residue 152 LEU Chi-restraints excluded: chain i residue 177 ASP Chi-restraints excluded: chain i residue 188 LEU Chi-restraints excluded: chain j residue 5 ASP Chi-restraints excluded: chain j residue 19 VAL Chi-restraints excluded: chain j residue 151 GLU Chi-restraints excluded: chain j residue 193 ILE Chi-restraints excluded: chain j residue 197 PHE Chi-restraints excluded: chain j residue 203 SER Chi-restraints excluded: chain k residue 5 ASP Chi-restraints excluded: chain k residue 15 LEU Chi-restraints excluded: chain k residue 38 GLU Chi-restraints excluded: chain k residue 72 GLU Chi-restraints excluded: chain k residue 96 SER Chi-restraints excluded: chain l residue 40 LEU Chi-restraints excluded: chain l residue 61 LEU Chi-restraints excluded: chain l residue 126 GLU Chi-restraints excluded: chain l residue 138 MET Chi-restraints excluded: chain l residue 144 LYS Chi-restraints excluded: chain l residue 155 THR Chi-restraints excluded: chain l residue 188 LEU Chi-restraints excluded: chain m residue 29 LEU Chi-restraints excluded: chain m residue 42 GLN Chi-restraints excluded: chain m residue 49 ARG Chi-restraints excluded: chain m residue 85 ASN Chi-restraints excluded: chain m residue 183 GLN Chi-restraints excluded: chain n residue 195 ASN Chi-restraints excluded: chain n residue 203 SER Chi-restraints excluded: chain o residue 177 ASP Chi-restraints excluded: chain p residue 14 ASN Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 152 LEU Chi-restraints excluded: chain p residue 172 GLU Chi-restraints excluded: chain p residue 193 ILE Chi-restraints excluded: chain p residue 197 PHE Chi-restraints excluded: chain q residue 5 ASP Chi-restraints excluded: chain q residue 10 VAL Chi-restraints excluded: chain q residue 19 VAL Chi-restraints excluded: chain q residue 38 GLU Chi-restraints excluded: chain q residue 96 SER Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 5 ASP Chi-restraints excluded: chain r residue 20 SER Chi-restraints excluded: chain r residue 40 LEU Chi-restraints excluded: chain r residue 61 LEU Chi-restraints excluded: chain r residue 126 GLU Chi-restraints excluded: chain r residue 144 LYS Chi-restraints excluded: chain r residue 151 GLU Chi-restraints excluded: chain r residue 155 THR Chi-restraints excluded: chain r residue 188 LEU Chi-restraints excluded: chain s residue 29 LEU Chi-restraints excluded: chain s residue 42 GLN Chi-restraints excluded: chain s residue 49 ARG Chi-restraints excluded: chain s residue 60 ARG Chi-restraints excluded: chain t residue 195 ASN Chi-restraints excluded: chain u residue 10 VAL Chi-restraints excluded: chain u residue 177 ASP Chi-restraints excluded: chain v residue 14 ASN Chi-restraints excluded: chain v residue 19 VAL Chi-restraints excluded: chain v residue 27 LYS Chi-restraints excluded: chain v residue 144 LYS Chi-restraints excluded: chain v residue 193 ILE Chi-restraints excluded: chain v residue 197 PHE Chi-restraints excluded: chain v residue 203 SER Chi-restraints excluded: chain w residue 5 ASP Chi-restraints excluded: chain w residue 7 LEU Chi-restraints excluded: chain w residue 30 GLU Chi-restraints excluded: chain w residue 41 VAL Chi-restraints excluded: chain w residue 85 ASN Chi-restraints excluded: chain w residue 89 GLU Chi-restraints excluded: chain w residue 96 SER Chi-restraints excluded: chain w residue 108 LEU Chi-restraints excluded: chain w residue 129 ILE Chi-restraints excluded: chain w residue 171 MET Chi-restraints excluded: chain w residue 188 LEU Chi-restraints excluded: chain x residue 5 ASP Chi-restraints excluded: chain x residue 40 LEU Chi-restraints excluded: chain x residue 61 LEU Chi-restraints excluded: chain x residue 126 GLU Chi-restraints excluded: chain x residue 144 LYS Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 166 SER Chi-restraints excluded: chain x residue 188 LEU Chi-restraints excluded: chain y residue 29 LEU Chi-restraints excluded: chain y residue 49 ARG Chi-restraints excluded: chain y residue 60 ARG Chi-restraints excluded: chain y residue 85 ASN Chi-restraints excluded: chain y residue 94 LYS Chi-restraints excluded: chain y residue 176 LEU Chi-restraints excluded: chain z residue 53 GLU Chi-restraints excluded: chain z residue 118 LEU Chi-restraints excluded: chain AA residue 10 VAL Chi-restraints excluded: chain AA residue 152 LEU Chi-restraints excluded: chain AA residue 177 ASP Chi-restraints excluded: chain AB residue 14 ASN Chi-restraints excluded: chain AB residue 19 VAL Chi-restraints excluded: chain AB residue 112 ARG Chi-restraints excluded: chain AB residue 122 LEU Chi-restraints excluded: chain AB residue 151 GLU Chi-restraints excluded: chain AB residue 193 ILE Chi-restraints excluded: chain AB residue 197 PHE Chi-restraints excluded: chain AB residue 203 SER Chi-restraints excluded: chain AC residue 7 LEU Chi-restraints excluded: chain AC residue 30 GLU Chi-restraints excluded: chain AC residue 85 ASN Chi-restraints excluded: chain AC residue 96 SER Chi-restraints excluded: chain AC residue 108 LEU Chi-restraints excluded: chain AC residue 116 GLU Chi-restraints excluded: chain AC residue 129 ILE Chi-restraints excluded: chain AD residue 40 LEU Chi-restraints excluded: chain AD residue 61 LEU Chi-restraints excluded: chain AD residue 126 GLU Chi-restraints excluded: chain AD residue 140 GLN Chi-restraints excluded: chain AD residue 144 LYS Chi-restraints excluded: chain AD residue 166 SER Chi-restraints excluded: chain AE residue 30 GLU Chi-restraints excluded: chain AE residue 60 ARG Chi-restraints excluded: chain AE residue 138 MET Chi-restraints excluded: chain AE residue 193 ILE Chi-restraints excluded: chain AF residue 118 LEU Chi-restraints excluded: chain AF residue 203 SER Chi-restraints excluded: chain AG residue 28 VAL Chi-restraints excluded: chain AG residue 152 LEU Chi-restraints excluded: chain AG residue 177 ASP Chi-restraints excluded: chain AG residue 188 LEU Chi-restraints excluded: chain AH residue 5 ASP Chi-restraints excluded: chain AH residue 19 VAL Chi-restraints excluded: chain AH residue 151 GLU Chi-restraints excluded: chain AH residue 193 ILE Chi-restraints excluded: chain AH residue 197 PHE Chi-restraints excluded: chain AH residue 203 SER Chi-restraints excluded: chain AI residue 5 ASP Chi-restraints excluded: chain AI residue 15 LEU Chi-restraints excluded: chain AI residue 38 GLU Chi-restraints excluded: chain AI residue 72 GLU Chi-restraints excluded: chain AI residue 96 SER Chi-restraints excluded: chain AJ residue 40 LEU Chi-restraints excluded: chain AJ residue 61 LEU Chi-restraints excluded: chain AJ residue 126 GLU Chi-restraints excluded: chain AJ residue 138 MET Chi-restraints excluded: chain AJ residue 144 LYS Chi-restraints excluded: chain AJ residue 155 THR Chi-restraints excluded: chain AJ residue 188 LEU Chi-restraints excluded: chain AK residue 29 LEU Chi-restraints excluded: chain AK residue 42 GLN Chi-restraints excluded: chain AK residue 49 ARG Chi-restraints excluded: chain AK residue 85 ASN Chi-restraints excluded: chain AK residue 140 GLN Chi-restraints excluded: chain AK residue 183 GLN Chi-restraints excluded: chain AL residue 195 ASN Chi-restraints excluded: chain AM residue 177 ASP Chi-restraints excluded: chain AN residue 14 ASN Chi-restraints excluded: chain AN residue 19 VAL Chi-restraints excluded: chain AN residue 152 LEU Chi-restraints excluded: chain AN residue 172 GLU Chi-restraints excluded: chain AN residue 193 ILE Chi-restraints excluded: chain AN residue 197 PHE Chi-restraints excluded: chain AO residue 5 ASP Chi-restraints excluded: chain AO residue 10 VAL Chi-restraints excluded: chain AO residue 19 VAL Chi-restraints excluded: chain AO residue 38 GLU Chi-restraints excluded: chain AO residue 96 SER Chi-restraints excluded: chain AO residue 108 LEU Chi-restraints excluded: chain AP residue 5 ASP Chi-restraints excluded: chain AP residue 20 SER Chi-restraints excluded: chain AP residue 40 LEU Chi-restraints excluded: chain AP residue 61 LEU Chi-restraints excluded: chain AP residue 126 GLU Chi-restraints excluded: chain AP residue 144 LYS Chi-restraints excluded: chain AP residue 151 GLU Chi-restraints excluded: chain AP residue 155 THR Chi-restraints excluded: chain AP residue 188 LEU Chi-restraints excluded: chain AQ residue 29 LEU Chi-restraints excluded: chain AQ residue 42 GLN Chi-restraints excluded: chain AQ residue 49 ARG Chi-restraints excluded: chain AQ residue 60 ARG Chi-restraints excluded: chain AR residue 195 ASN Chi-restraints excluded: chain AS residue 10 VAL Chi-restraints excluded: chain AS residue 177 ASP Chi-restraints excluded: chain AT residue 14 ASN Chi-restraints excluded: chain AT residue 19 VAL Chi-restraints excluded: chain AT residue 27 LYS Chi-restraints excluded: chain AT residue 144 LYS Chi-restraints excluded: chain AT residue 193 ILE Chi-restraints excluded: chain AT residue 197 PHE Chi-restraints excluded: chain AT residue 203 SER Chi-restraints excluded: chain AU residue 5 ASP Chi-restraints excluded: chain AU residue 7 LEU Chi-restraints excluded: chain AU residue 30 GLU Chi-restraints excluded: chain AU residue 41 VAL Chi-restraints excluded: chain AU residue 85 ASN Chi-restraints excluded: chain AU residue 96 SER Chi-restraints excluded: chain AU residue 108 LEU Chi-restraints excluded: chain AU residue 129 ILE Chi-restraints excluded: chain AU residue 171 MET Chi-restraints excluded: chain AU residue 188 LEU Chi-restraints excluded: chain AV residue 5 ASP Chi-restraints excluded: chain AV residue 40 LEU Chi-restraints excluded: chain AV residue 61 LEU Chi-restraints excluded: chain AV residue 126 GLU Chi-restraints excluded: chain AV residue 144 LYS Chi-restraints excluded: chain AV residue 155 THR Chi-restraints excluded: chain AV residue 166 SER Chi-restraints excluded: chain AV residue 188 LEU Chi-restraints excluded: chain AW residue 29 LEU Chi-restraints excluded: chain AW residue 42 GLN Chi-restraints excluded: chain AW residue 45 GLN Chi-restraints excluded: chain AW residue 60 ARG Chi-restraints excluded: chain AW residue 94 LYS Chi-restraints excluded: chain AW residue 137 ASN Chi-restraints excluded: chain AW residue 176 LEU Chi-restraints excluded: chain AX residue 53 GLU Chi-restraints excluded: chain AX residue 118 LEU Chi-restraints excluded: chain AY residue 10 VAL Chi-restraints excluded: chain AY residue 152 LEU Chi-restraints excluded: chain AY residue 177 ASP Chi-restraints excluded: chain AZ residue 14 ASN Chi-restraints excluded: chain AZ residue 19 VAL Chi-restraints excluded: chain AZ residue 88 ARG Chi-restraints excluded: chain AZ residue 112 ARG Chi-restraints excluded: chain AZ residue 122 LEU Chi-restraints excluded: chain AZ residue 151 GLU Chi-restraints excluded: chain AZ residue 193 ILE Chi-restraints excluded: chain AZ residue 197 PHE Chi-restraints excluded: chain AZ residue 203 SER Chi-restraints excluded: chain A0 residue 7 LEU Chi-restraints excluded: chain A0 residue 30 GLU Chi-restraints excluded: chain A0 residue 85 ASN Chi-restraints excluded: chain A0 residue 108 LEU Chi-restraints excluded: chain A0 residue 129 ILE Chi-restraints excluded: chain A1 residue 40 LEU Chi-restraints excluded: chain A1 residue 61 LEU Chi-restraints excluded: chain A1 residue 126 GLU Chi-restraints excluded: chain A1 residue 140 GLN Chi-restraints excluded: chain A1 residue 144 LYS Chi-restraints excluded: chain A1 residue 166 SER Chi-restraints excluded: chain A1 residue 171 MET Chi-restraints excluded: chain A1 residue 188 LEU Chi-restraints excluded: chain A2 residue 30 GLU Chi-restraints excluded: chain A2 residue 138 MET Chi-restraints excluded: chain A2 residue 193 ILE Chi-restraints excluded: chain A3 residue 118 LEU Chi-restraints excluded: chain A3 residue 203 SER Chi-restraints excluded: chain A4 residue 152 LEU Chi-restraints excluded: chain A4 residue 177 ASP Chi-restraints excluded: chain A4 residue 188 LEU Chi-restraints excluded: chain A5 residue 19 VAL Chi-restraints excluded: chain A5 residue 151 GLU Chi-restraints excluded: chain A5 residue 193 ILE Chi-restraints excluded: chain A5 residue 197 PHE Chi-restraints excluded: chain A5 residue 203 SER Chi-restraints excluded: chain A6 residue 5 ASP Chi-restraints excluded: chain A6 residue 38 GLU Chi-restraints excluded: chain A6 residue 58 GLU Chi-restraints excluded: chain A6 residue 85 ASN Chi-restraints excluded: chain A6 residue 96 SER Chi-restraints excluded: chain A7 residue 20 SER Chi-restraints excluded: chain A7 residue 61 LEU Chi-restraints excluded: chain A7 residue 126 GLU Chi-restraints excluded: chain A7 residue 138 MET Chi-restraints excluded: chain A7 residue 144 LYS Chi-restraints excluded: chain A7 residue 155 THR Chi-restraints excluded: chain A7 residue 166 SER Chi-restraints excluded: chain A7 residue 188 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2016 random chunks: chunk 1622 optimal weight: 1.9990 chunk 1106 optimal weight: 1.9990 chunk 28 optimal weight: 7.9990 chunk 1450 optimal weight: 9.9990 chunk 804 optimal weight: 4.9990 chunk 1662 optimal weight: 7.9990 chunk 1346 optimal weight: 0.8980 chunk 2 optimal weight: 7.9990 chunk 995 optimal weight: 4.9990 chunk 1749 optimal weight: 1.9990 chunk 491 optimal weight: 10.0000 overall best weight: 2.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 81 ASN C 140 GLN ** C 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 154 GLN ** G 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 196 GLN ** K 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 196 GLN ** L 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 37 GLN ** S 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 153 GLN ** W 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 196 GLN ** X 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 45 GLN X 59 GLN X 81 ASN X 85 ASN ** X 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 196 GLN ** 2 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 117 ASN ** 2 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 81 ASN 3 140 GLN ** 3 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 154 GLN ** 5 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 183 GLN ** 5 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 173 ASN 7 183 GLN 7 196 GLN ** 8 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 196 GLN ** 9 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 117 ASN ** d 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 37 GLN ** g 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 153 GLN ** k 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 196 GLN ** l 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 45 GLN l 59 GLN l 85 ASN ** l 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 196 GLN ** q 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 117 ASN ** q 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 81 ASN r 140 GLN ** r 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 154 GLN ** t 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 183 GLN ** t 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 173 ASN ** w 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 196 GLN ** x 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 117 ASN ** AB 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 37 GLN ** AE 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AH 153 GLN ** AI 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 196 GLN ** AJ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 45 GLN AJ 59 GLN AJ 85 ASN ** AJ 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AN 196 GLN ** AO 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 111 GLN AO 117 ASN ** AO 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 81 ASN AP 140 GLN ** AP 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AQ 154 GLN ** AR 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 183 GLN ** AR 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 196 GLN ** AV 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 45 GLN ** AW 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 154 GLN ** AX 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 59 GLN ** AZ 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A5 153 GLN ** A6 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 62 ASN ** A6 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 196 GLN ** A7 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A7 85 ASN ** A7 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 59 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5316 moved from start: 0.8876 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 158992 Z= 0.244 Angle : 0.867 14.201 213440 Z= 0.454 Chirality : 0.042 0.398 24752 Planarity : 0.004 0.079 28560 Dihedral : 6.855 177.912 22192 Min Nonbonded Distance : 2.072 Molprobity Statistics. All-atom Clashscore : 30.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.36 % Favored : 98.64 % Rotamer: Outliers : 5.30 % Allowed : 28.99 % Favored : 65.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.01 (0.05), residues: 20384 helix: 2.25 (0.03), residues: 18928 sheet: None (None), residues: 0 loop : -1.57 (0.14), residues: 1456 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP 0 71 PHE 0.054 0.002 PHEAD 197 TYR 0.047 0.003 TYR 8 104 ARG 0.012 0.001 ARG 0 120 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 40768 Ramachandran restraints generated. 20384 Oldfield, 0 Emsley, 20384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 40768 Ramachandran restraints generated. 20384 Oldfield, 0 Emsley, 20384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 6421 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 853 poor density : 5568 time to evaluate : 11.730 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 29 LEU cc_start: 0.5334 (OUTLIER) cc_final: 0.4823 (tp) REVERT: B 27 LYS cc_start: 0.4787 (OUTLIER) cc_final: 0.4154 (ptmm) REVERT: B 138 MET cc_start: 0.3330 (OUTLIER) cc_final: 0.2953 (ptm) REVERT: C 59 GLN cc_start: 0.5018 (OUTLIER) cc_final: 0.4611 (pt0) REVERT: G 151 GLU cc_start: 0.4667 (mm-30) cc_final: 0.4410 (mm-30) REVERT: I 7 LEU cc_start: 0.6927 (OUTLIER) cc_final: 0.6648 (tt) REVERT: J 122 LEU cc_start: 0.7161 (mt) cc_final: 0.6635 (mt) REVERT: K 36 MET cc_start: 0.5595 (tmm) cc_final: 0.5320 (tmm) REVERT: M 129 ILE cc_start: 0.6786 (mm) cc_final: 0.6434 (mm) REVERT: N 36 MET cc_start: 0.5176 (OUTLIER) cc_final: 0.4600 (ppp) REVERT: P 144 LYS cc_start: 0.5989 (mttt) cc_final: 0.5705 (mttt) REVERT: Q 17 ASP cc_start: 0.4793 (t0) cc_final: 0.4342 (t0) REVERT: Q 18 LEU cc_start: 0.6537 (tt) cc_final: 0.6277 (tt) REVERT: Q 21 LYS cc_start: 0.6449 (ptpt) cc_final: 0.6235 (ptpt) REVERT: R 193 ILE cc_start: 0.5980 (pt) cc_final: 0.5738 (pt) REVERT: V 35 ASP cc_start: 0.5876 (m-30) cc_final: 0.5533 (m-30) REVERT: W 21 LYS cc_start: 0.6593 (ptpt) cc_final: 0.6325 (ptpt) REVERT: 1 27 LYS cc_start: 0.4917 (OUTLIER) cc_final: 0.4380 (ptmm) REVERT: 3 59 GLN cc_start: 0.5028 (OUTLIER) cc_final: 0.4580 (pt0) REVERT: 4 151 GLU cc_start: 0.4642 (mm-30) cc_final: 0.4370 (mm-30) REVERT: 6 7 LEU cc_start: 0.6853 (OUTLIER) cc_final: 0.6611 (tt) REVERT: 8 129 ILE cc_start: 0.6772 (OUTLIER) cc_final: 0.6566 (mm) REVERT: 9 169 GLU cc_start: 0.5298 (mm-30) cc_final: 0.5028 (mm-30) REVERT: a 129 ILE cc_start: 0.6744 (mm) cc_final: 0.6427 (mm) REVERT: b 36 MET cc_start: 0.5180 (OUTLIER) cc_final: 0.4617 (ppp) REVERT: d 136 LYS cc_start: 0.6081 (tptp) cc_final: 0.5728 (tptp) REVERT: d 144 LYS cc_start: 0.5988 (mttt) cc_final: 0.5662 (mttt) REVERT: e 21 LYS cc_start: 0.6374 (ptpt) cc_final: 0.5905 (ptpt) REVERT: f 193 ILE cc_start: 0.6071 (pt) cc_final: 0.5714 (pt) REVERT: j 35 ASP cc_start: 0.5875 (m-30) cc_final: 0.5524 (m-30) REVERT: k 21 LYS cc_start: 0.6593 (ptpt) cc_final: 0.6307 (ptpt) REVERT: p 27 LYS cc_start: 0.5012 (OUTLIER) cc_final: 0.4487 (ptmm) REVERT: p 36 MET cc_start: 0.4824 (ptp) cc_final: 0.4499 (ptp) REVERT: r 59 GLN cc_start: 0.5021 (OUTLIER) cc_final: 0.4567 (pt0) REVERT: s 151 GLU cc_start: 0.4671 (mm-30) cc_final: 0.4394 (mm-30) REVERT: u 7 LEU cc_start: 0.6843 (OUTLIER) cc_final: 0.6606 (tt) REVERT: w 129 ILE cc_start: 0.6771 (OUTLIER) cc_final: 0.6571 (mm) REVERT: x 169 GLU cc_start: 0.5309 (mm-30) cc_final: 0.5041 (mm-30) REVERT: y 129 ILE cc_start: 0.6741 (mm) cc_final: 0.6433 (mm) REVERT: z 36 MET cc_start: 0.5150 (OUTLIER) cc_final: 0.4563 (ppp) REVERT: AB 136 LYS cc_start: 0.6087 (tptp) cc_final: 0.5743 (tptp) REVERT: AB 144 LYS cc_start: 0.5992 (mttt) cc_final: 0.5646 (mttt) REVERT: AC 21 LYS cc_start: 0.6383 (ptpt) cc_final: 0.5915 (ptpt) REVERT: AD 193 ILE cc_start: 0.6060 (pt) cc_final: 0.5701 (pt) REVERT: AH 35 ASP cc_start: 0.5856 (m-30) cc_final: 0.5511 (m-30) REVERT: AI 21 LYS cc_start: 0.6581 (ptpt) cc_final: 0.6317 (ptpt) REVERT: AN 27 LYS cc_start: 0.4902 (OUTLIER) cc_final: 0.4389 (ptmm) REVERT: AP 59 GLN cc_start: 0.5154 (OUTLIER) cc_final: 0.4677 (pt0) REVERT: AQ 151 GLU cc_start: 0.4672 (mm-30) cc_final: 0.4377 (mm-30) REVERT: AS 7 LEU cc_start: 0.6775 (OUTLIER) cc_final: 0.6489 (tt) REVERT: AV 169 GLU cc_start: 0.5318 (mm-30) cc_final: 0.5022 (mm-30) REVERT: AX 36 MET cc_start: 0.4768 (OUTLIER) cc_final: 0.3173 (ppp) REVERT: AZ 136 LYS cc_start: 0.6163 (tptp) cc_final: 0.5862 (tptp) REVERT: AZ 144 LYS cc_start: 0.6001 (mttt) cc_final: 0.5683 (mttt) REVERT: AZ 172 GLU cc_start: 0.4477 (pp20) cc_final: 0.4097 (pp20) REVERT: A0 21 LYS cc_start: 0.6423 (ptpt) cc_final: 0.5929 (ptpt) REVERT: A1 193 ILE cc_start: 0.6046 (pt) cc_final: 0.5669 (pt) REVERT: A2 64 ASP cc_start: 0.4666 (p0) cc_final: 0.4175 (p0) outliers start: 853 outliers final: 566 residues processed: 5901 average time/residue: 1.1381 time to fit residues: 11495.4857 Evaluate side-chains 5547 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 586 poor density : 4961 time to evaluate : 11.577 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 29 LEU Chi-restraints excluded: chain E residue 49 ARG Chi-restraints excluded: chain E residue 85 ASN Chi-restraints excluded: chain E residue 134 THR Chi-restraints excluded: chain E residue 137 ASN Chi-restraints excluded: chain E residue 183 GLN Chi-restraints excluded: chain F residue 195 ASN Chi-restraints excluded: chain F residue 203 SER Chi-restraints excluded: chain A residue 177 ASP Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain B residue 14 ASN Chi-restraints excluded: chain B residue 19 VAL Chi-restraints excluded: chain B residue 27 LYS Chi-restraints excluded: chain B residue 138 MET Chi-restraints excluded: chain B residue 152 LEU Chi-restraints excluded: chain B residue 193 ILE Chi-restraints excluded: chain B residue 197 PHE Chi-restraints excluded: chain D residue 5 ASP Chi-restraints excluded: chain D residue 19 VAL Chi-restraints excluded: chain D residue 38 GLU Chi-restraints excluded: chain D residue 96 SER Chi-restraints excluded: chain D residue 108 LEU Chi-restraints excluded: chain D residue 121 ASN Chi-restraints excluded: chain D residue 136 LYS Chi-restraints excluded: chain D residue 144 LYS Chi-restraints excluded: chain C residue 5 ASP Chi-restraints excluded: chain C residue 20 SER Chi-restraints excluded: chain C residue 40 LEU Chi-restraints excluded: chain C residue 59 GLN Chi-restraints excluded: chain C residue 61 LEU Chi-restraints excluded: chain C residue 125 LEU Chi-restraints excluded: chain C residue 126 GLU Chi-restraints excluded: chain C residue 144 LYS Chi-restraints excluded: chain C residue 151 GLU Chi-restraints excluded: chain C residue 188 LEU Chi-restraints excluded: chain G residue 26 GLU Chi-restraints excluded: chain G residue 42 GLN Chi-restraints excluded: chain G residue 49 ARG Chi-restraints excluded: chain G residue 60 ARG Chi-restraints excluded: chain G residue 126 GLU Chi-restraints excluded: chain G residue 193 ILE Chi-restraints excluded: chain H residue 5 ASP Chi-restraints excluded: chain H residue 165 THR Chi-restraints excluded: chain H residue 203 SER Chi-restraints excluded: chain I residue 7 LEU Chi-restraints excluded: chain I residue 10 VAL Chi-restraints excluded: chain I residue 177 ASP Chi-restraints excluded: chain I residue 188 LEU Chi-restraints excluded: chain J residue 14 ASN Chi-restraints excluded: chain J residue 19 VAL Chi-restraints excluded: chain J residue 27 LYS Chi-restraints excluded: chain J residue 133 LYS Chi-restraints excluded: chain J residue 144 LYS Chi-restraints excluded: chain J residue 152 LEU Chi-restraints excluded: chain J residue 193 ILE Chi-restraints excluded: chain J residue 197 PHE Chi-restraints excluded: chain K residue 5 ASP Chi-restraints excluded: chain K residue 7 LEU Chi-restraints excluded: chain K residue 19 VAL Chi-restraints excluded: chain K residue 30 GLU Chi-restraints excluded: chain K residue 38 GLU Chi-restraints excluded: chain K residue 58 GLU Chi-restraints excluded: chain K residue 85 ASN Chi-restraints excluded: chain K residue 96 SER Chi-restraints excluded: chain K residue 108 LEU Chi-restraints excluded: chain K residue 121 ASN Chi-restraints excluded: chain K residue 140 GLN Chi-restraints excluded: chain K residue 171 MET Chi-restraints excluded: chain K residue 188 LEU Chi-restraints excluded: chain K residue 196 GLN Chi-restraints excluded: chain L residue 5 ASP Chi-restraints excluded: chain L residue 20 SER Chi-restraints excluded: chain L residue 24 ASP Chi-restraints excluded: chain L residue 40 LEU Chi-restraints excluded: chain L residue 61 LEU Chi-restraints excluded: chain L residue 126 GLU Chi-restraints excluded: chain L residue 144 LYS Chi-restraints excluded: chain L residue 151 GLU Chi-restraints excluded: chain L residue 155 THR Chi-restraints excluded: chain L residue 166 SER Chi-restraints excluded: chain L residue 188 LEU Chi-restraints excluded: chain L residue 200 LEU Chi-restraints excluded: chain M residue 24 ASP Chi-restraints excluded: chain M residue 49 ARG Chi-restraints excluded: chain M residue 85 ASN Chi-restraints excluded: chain M residue 94 LYS Chi-restraints excluded: chain M residue 176 LEU Chi-restraints excluded: chain M residue 193 ILE Chi-restraints excluded: chain N residue 36 MET Chi-restraints excluded: chain N residue 53 GLU Chi-restraints excluded: chain N residue 118 LEU Chi-restraints excluded: chain O residue 10 VAL Chi-restraints excluded: chain O residue 152 LEU Chi-restraints excluded: chain O residue 168 PHE Chi-restraints excluded: chain O residue 177 ASP Chi-restraints excluded: chain O residue 188 LEU Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 112 ARG Chi-restraints excluded: chain P residue 133 LYS Chi-restraints excluded: chain P residue 149 ASN Chi-restraints excluded: chain P residue 151 GLU Chi-restraints excluded: chain P residue 152 LEU Chi-restraints excluded: chain P residue 193 ILE Chi-restraints excluded: chain P residue 197 PHE Chi-restraints excluded: chain Q residue 7 LEU Chi-restraints excluded: chain Q residue 30 GLU Chi-restraints excluded: chain Q residue 38 GLU Chi-restraints excluded: chain Q residue 85 ASN Chi-restraints excluded: chain Q residue 108 LEU Chi-restraints excluded: chain Q residue 116 GLU Chi-restraints excluded: chain Q residue 196 GLN Chi-restraints excluded: chain R residue 40 LEU Chi-restraints excluded: chain R residue 61 LEU Chi-restraints excluded: chain R residue 126 GLU Chi-restraints excluded: chain R residue 144 LYS Chi-restraints excluded: chain R residue 166 SER Chi-restraints excluded: chain R residue 200 LEU Chi-restraints excluded: chain S residue 30 GLU Chi-restraints excluded: chain S residue 60 ARG Chi-restraints excluded: chain S residue 126 GLU Chi-restraints excluded: chain S residue 193 ILE Chi-restraints excluded: chain T residue 55 LYS Chi-restraints excluded: chain T residue 118 LEU Chi-restraints excluded: chain T residue 203 SER Chi-restraints excluded: chain U residue 28 VAL Chi-restraints excluded: chain U residue 152 LEU Chi-restraints excluded: chain U residue 177 ASP Chi-restraints excluded: chain U residue 188 LEU Chi-restraints excluded: chain V residue 5 ASP Chi-restraints excluded: chain V residue 19 VAL Chi-restraints excluded: chain V residue 43 LEU Chi-restraints excluded: chain V residue 151 GLU Chi-restraints excluded: chain V residue 193 ILE Chi-restraints excluded: chain V residue 203 SER Chi-restraints excluded: chain W residue 5 ASP Chi-restraints excluded: chain W residue 10 VAL Chi-restraints excluded: chain W residue 15 LEU Chi-restraints excluded: chain W residue 38 GLU Chi-restraints excluded: chain W residue 72 GLU Chi-restraints excluded: chain W residue 85 ASN Chi-restraints excluded: chain W residue 96 SER Chi-restraints excluded: chain W residue 196 GLN Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 61 LEU Chi-restraints excluded: chain X residue 126 GLU Chi-restraints excluded: chain X residue 155 THR Chi-restraints excluded: chain X residue 188 LEU Chi-restraints excluded: chain X residue 200 LEU Chi-restraints excluded: chain Y residue 29 LEU Chi-restraints excluded: chain Y residue 49 ARG Chi-restraints excluded: chain Y residue 85 ASN Chi-restraints excluded: chain Y residue 137 ASN Chi-restraints excluded: chain Y residue 183 GLN Chi-restraints excluded: chain Z residue 195 ASN Chi-restraints excluded: chain Z residue 203 SER Chi-restraints excluded: chain 0 residue 177 ASP Chi-restraints excluded: chain 1 residue 14 ASN Chi-restraints excluded: chain 1 residue 19 VAL Chi-restraints excluded: chain 1 residue 27 LYS Chi-restraints excluded: chain 1 residue 43 LEU Chi-restraints excluded: chain 1 residue 152 LEU Chi-restraints excluded: chain 1 residue 193 ILE Chi-restraints excluded: chain 1 residue 197 PHE Chi-restraints excluded: chain 1 residue 203 SER Chi-restraints excluded: chain 2 residue 5 ASP Chi-restraints excluded: chain 2 residue 19 VAL Chi-restraints excluded: chain 2 residue 38 GLU Chi-restraints excluded: chain 2 residue 85 ASN Chi-restraints excluded: chain 2 residue 96 SER Chi-restraints excluded: chain 2 residue 108 LEU Chi-restraints excluded: chain 2 residue 121 ASN Chi-restraints excluded: chain 2 residue 144 LYS Chi-restraints excluded: chain 2 residue 171 MET Chi-restraints excluded: chain 3 residue 5 ASP Chi-restraints excluded: chain 3 residue 20 SER Chi-restraints excluded: chain 3 residue 40 LEU Chi-restraints excluded: chain 3 residue 59 GLN Chi-restraints excluded: chain 3 residue 61 LEU Chi-restraints excluded: chain 3 residue 125 LEU Chi-restraints excluded: chain 3 residue 126 GLU Chi-restraints excluded: chain 3 residue 151 GLU Chi-restraints excluded: chain 3 residue 155 THR Chi-restraints excluded: chain 3 residue 188 LEU Chi-restraints excluded: chain 3 residue 200 LEU Chi-restraints excluded: chain 4 residue 26 GLU Chi-restraints excluded: chain 4 residue 42 GLN Chi-restraints excluded: chain 4 residue 49 ARG Chi-restraints excluded: chain 4 residue 60 ARG Chi-restraints excluded: chain 4 residue 126 GLU Chi-restraints excluded: chain 5 residue 5 ASP Chi-restraints excluded: chain 5 residue 165 THR Chi-restraints excluded: chain 5 residue 195 ASN Chi-restraints excluded: chain 5 residue 203 SER Chi-restraints excluded: chain 6 residue 7 LEU Chi-restraints excluded: chain 6 residue 10 VAL Chi-restraints excluded: chain 6 residue 177 ASP Chi-restraints excluded: chain 7 residue 14 ASN Chi-restraints excluded: chain 7 residue 19 VAL Chi-restraints excluded: chain 7 residue 27 LYS Chi-restraints excluded: chain 7 residue 133 LYS Chi-restraints excluded: chain 7 residue 144 LYS Chi-restraints excluded: chain 7 residue 152 LEU Chi-restraints excluded: chain 7 residue 193 ILE Chi-restraints excluded: chain 7 residue 197 PHE Chi-restraints excluded: chain 7 residue 203 SER Chi-restraints excluded: chain 8 residue 5 ASP Chi-restraints excluded: chain 8 residue 7 LEU Chi-restraints excluded: chain 8 residue 30 GLU Chi-restraints excluded: chain 8 residue 38 GLU Chi-restraints excluded: chain 8 residue 41 VAL Chi-restraints excluded: chain 8 residue 85 ASN Chi-restraints excluded: chain 8 residue 96 SER Chi-restraints excluded: chain 8 residue 108 LEU Chi-restraints excluded: chain 8 residue 121 ASN Chi-restraints excluded: chain 8 residue 129 ILE Chi-restraints excluded: chain 8 residue 171 MET Chi-restraints excluded: chain 8 residue 188 LEU Chi-restraints excluded: chain 8 residue 196 GLN Chi-restraints excluded: chain 9 residue 5 ASP Chi-restraints excluded: chain 9 residue 20 SER Chi-restraints excluded: chain 9 residue 24 ASP Chi-restraints excluded: chain 9 residue 40 LEU Chi-restraints excluded: chain 9 residue 61 LEU Chi-restraints excluded: chain 9 residue 126 GLU Chi-restraints excluded: chain 9 residue 144 LYS Chi-restraints excluded: chain 9 residue 151 GLU Chi-restraints excluded: chain 9 residue 155 THR Chi-restraints excluded: chain 9 residue 166 SER Chi-restraints excluded: chain 9 residue 188 LEU Chi-restraints excluded: chain 9 residue 200 LEU Chi-restraints excluded: chain a residue 24 ASP Chi-restraints excluded: chain a residue 49 ARG Chi-restraints excluded: chain a residue 85 ASN Chi-restraints excluded: chain a residue 94 LYS Chi-restraints excluded: chain a residue 176 LEU Chi-restraints excluded: chain a residue 193 ILE Chi-restraints excluded: chain b residue 36 MET Chi-restraints excluded: chain b residue 53 GLU Chi-restraints excluded: chain b residue 118 LEU Chi-restraints excluded: chain b residue 203 SER Chi-restraints excluded: chain c residue 10 VAL Chi-restraints excluded: chain c residue 152 LEU Chi-restraints excluded: chain c residue 168 PHE Chi-restraints excluded: chain c residue 177 ASP Chi-restraints excluded: chain d residue 19 VAL Chi-restraints excluded: chain d residue 112 ARG Chi-restraints excluded: chain d residue 133 LYS Chi-restraints excluded: chain d residue 149 ASN Chi-restraints excluded: chain d residue 151 GLU Chi-restraints excluded: chain d residue 152 LEU Chi-restraints excluded: chain d residue 193 ILE Chi-restraints excluded: chain d residue 197 PHE Chi-restraints excluded: chain d residue 203 SER Chi-restraints excluded: chain e residue 7 LEU Chi-restraints excluded: chain e residue 30 GLU Chi-restraints excluded: chain e residue 38 GLU Chi-restraints excluded: chain e residue 85 ASN Chi-restraints excluded: chain e residue 108 LEU Chi-restraints excluded: chain e residue 116 GLU Chi-restraints excluded: chain f residue 40 LEU Chi-restraints excluded: chain f residue 61 LEU Chi-restraints excluded: chain f residue 126 GLU Chi-restraints excluded: chain f residue 144 LYS Chi-restraints excluded: chain f residue 166 SER Chi-restraints excluded: chain f residue 188 LEU Chi-restraints excluded: chain f residue 200 LEU Chi-restraints excluded: chain g residue 30 GLU Chi-restraints excluded: chain g residue 60 ARG Chi-restraints excluded: chain g residue 126 GLU Chi-restraints excluded: chain g residue 193 ILE Chi-restraints excluded: chain h residue 55 LYS Chi-restraints excluded: chain h residue 118 LEU Chi-restraints excluded: chain h residue 203 SER Chi-restraints excluded: chain i residue 28 VAL Chi-restraints excluded: chain i residue 152 LEU Chi-restraints excluded: chain i residue 177 ASP Chi-restraints excluded: chain i residue 188 LEU Chi-restraints excluded: chain j residue 5 ASP Chi-restraints excluded: chain j residue 19 VAL Chi-restraints excluded: chain j residue 43 LEU Chi-restraints excluded: chain j residue 151 GLU Chi-restraints excluded: chain j residue 193 ILE Chi-restraints excluded: chain j residue 203 SER Chi-restraints excluded: chain k residue 5 ASP Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 15 LEU Chi-restraints excluded: chain k residue 38 GLU Chi-restraints excluded: chain k residue 72 GLU Chi-restraints excluded: chain k residue 85 ASN Chi-restraints excluded: chain k residue 96 SER Chi-restraints excluded: chain k residue 196 GLN Chi-restraints excluded: chain l residue 40 LEU Chi-restraints excluded: chain l residue 61 LEU Chi-restraints excluded: chain l residue 126 GLU Chi-restraints excluded: chain l residue 155 THR Chi-restraints excluded: chain l residue 188 LEU Chi-restraints excluded: chain m residue 29 LEU Chi-restraints excluded: chain m residue 49 ARG Chi-restraints excluded: chain m residue 85 ASN Chi-restraints excluded: chain m residue 137 ASN Chi-restraints excluded: chain m residue 183 GLN Chi-restraints excluded: chain n residue 195 ASN Chi-restraints excluded: chain n residue 203 SER Chi-restraints excluded: chain o residue 177 ASP Chi-restraints excluded: chain p residue 14 ASN Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 27 LYS Chi-restraints excluded: chain p residue 43 LEU Chi-restraints excluded: chain p residue 152 LEU Chi-restraints excluded: chain p residue 193 ILE Chi-restraints excluded: chain p residue 197 PHE Chi-restraints excluded: chain p residue 203 SER Chi-restraints excluded: chain q residue 5 ASP Chi-restraints excluded: chain q residue 19 VAL Chi-restraints excluded: chain q residue 38 GLU Chi-restraints excluded: chain q residue 85 ASN Chi-restraints excluded: chain q residue 96 SER Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain q residue 121 ASN Chi-restraints excluded: chain q residue 144 LYS Chi-restraints excluded: chain q residue 171 MET Chi-restraints excluded: chain r residue 5 ASP Chi-restraints excluded: chain r residue 20 SER Chi-restraints excluded: chain r residue 40 LEU Chi-restraints excluded: chain r residue 59 GLN Chi-restraints excluded: chain r residue 61 LEU Chi-restraints excluded: chain r residue 125 LEU Chi-restraints excluded: chain r residue 126 GLU Chi-restraints excluded: chain r residue 151 GLU Chi-restraints excluded: chain r residue 155 THR Chi-restraints excluded: chain r residue 188 LEU Chi-restraints excluded: chain r residue 200 LEU Chi-restraints excluded: chain s residue 26 GLU Chi-restraints excluded: chain s residue 42 GLN Chi-restraints excluded: chain s residue 49 ARG Chi-restraints excluded: chain s residue 60 ARG Chi-restraints excluded: chain s residue 126 GLU Chi-restraints excluded: chain t residue 5 ASP Chi-restraints excluded: chain t residue 165 THR Chi-restraints excluded: chain t residue 195 ASN Chi-restraints excluded: chain t residue 203 SER Chi-restraints excluded: chain u residue 7 LEU Chi-restraints excluded: chain u residue 10 VAL Chi-restraints excluded: chain u residue 177 ASP Chi-restraints excluded: chain v residue 14 ASN Chi-restraints excluded: chain v residue 19 VAL Chi-restraints excluded: chain v residue 27 LYS Chi-restraints excluded: chain v residue 133 LYS Chi-restraints excluded: chain v residue 144 LYS Chi-restraints excluded: chain v residue 152 LEU Chi-restraints excluded: chain v residue 193 ILE Chi-restraints excluded: chain v residue 197 PHE Chi-restraints excluded: chain v residue 203 SER Chi-restraints excluded: chain w residue 5 ASP Chi-restraints excluded: chain w residue 7 LEU Chi-restraints excluded: chain w residue 30 GLU Chi-restraints excluded: chain w residue 38 GLU Chi-restraints excluded: chain w residue 41 VAL Chi-restraints excluded: chain w residue 85 ASN Chi-restraints excluded: chain w residue 96 SER Chi-restraints excluded: chain w residue 108 LEU Chi-restraints excluded: chain w residue 121 ASN Chi-restraints excluded: chain w residue 129 ILE Chi-restraints excluded: chain w residue 171 MET Chi-restraints excluded: chain w residue 188 LEU Chi-restraints excluded: chain w residue 196 GLN Chi-restraints excluded: chain x residue 5 ASP Chi-restraints excluded: chain x residue 20 SER Chi-restraints excluded: chain x residue 24 ASP Chi-restraints excluded: chain x residue 40 LEU Chi-restraints excluded: chain x residue 61 LEU Chi-restraints excluded: chain x residue 126 GLU Chi-restraints excluded: chain x residue 144 LYS Chi-restraints excluded: chain x residue 151 GLU Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 166 SER Chi-restraints excluded: chain x residue 188 LEU Chi-restraints excluded: chain x residue 200 LEU Chi-restraints excluded: chain y residue 24 ASP Chi-restraints excluded: chain y residue 49 ARG Chi-restraints excluded: chain y residue 85 ASN Chi-restraints excluded: chain y residue 94 LYS Chi-restraints excluded: chain y residue 176 LEU Chi-restraints excluded: chain y residue 193 ILE Chi-restraints excluded: chain z residue 36 MET Chi-restraints excluded: chain z residue 53 GLU Chi-restraints excluded: chain z residue 118 LEU Chi-restraints excluded: chain z residue 203 SER Chi-restraints excluded: chain AA residue 10 VAL Chi-restraints excluded: chain AA residue 152 LEU Chi-restraints excluded: chain AA residue 168 PHE Chi-restraints excluded: chain AA residue 177 ASP Chi-restraints excluded: chain AB residue 19 VAL Chi-restraints excluded: chain AB residue 112 ARG Chi-restraints excluded: chain AB residue 133 LYS Chi-restraints excluded: chain AB residue 149 ASN Chi-restraints excluded: chain AB residue 151 GLU Chi-restraints excluded: chain AB residue 152 LEU Chi-restraints excluded: chain AB residue 193 ILE Chi-restraints excluded: chain AB residue 197 PHE Chi-restraints excluded: chain AB residue 203 SER Chi-restraints excluded: chain AC residue 7 LEU Chi-restraints excluded: chain AC residue 30 GLU Chi-restraints excluded: chain AC residue 38 GLU Chi-restraints excluded: chain AC residue 85 ASN Chi-restraints excluded: chain AC residue 108 LEU Chi-restraints excluded: chain AC residue 116 GLU Chi-restraints excluded: chain AD residue 40 LEU Chi-restraints excluded: chain AD residue 61 LEU Chi-restraints excluded: chain AD residue 126 GLU Chi-restraints excluded: chain AD residue 144 LYS Chi-restraints excluded: chain AD residue 166 SER Chi-restraints excluded: chain AD residue 188 LEU Chi-restraints excluded: chain AD residue 200 LEU Chi-restraints excluded: chain AE residue 30 GLU Chi-restraints excluded: chain AE residue 60 ARG Chi-restraints excluded: chain AE residue 126 GLU Chi-restraints excluded: chain AE residue 193 ILE Chi-restraints excluded: chain AF residue 55 LYS Chi-restraints excluded: chain AF residue 118 LEU Chi-restraints excluded: chain AF residue 203 SER Chi-restraints excluded: chain AG residue 28 VAL Chi-restraints excluded: chain AG residue 152 LEU Chi-restraints excluded: chain AG residue 177 ASP Chi-restraints excluded: chain AG residue 188 LEU Chi-restraints excluded: chain AH residue 5 ASP Chi-restraints excluded: chain AH residue 19 VAL Chi-restraints excluded: chain AH residue 43 LEU Chi-restraints excluded: chain AH residue 151 GLU Chi-restraints excluded: chain AH residue 193 ILE Chi-restraints excluded: chain AH residue 203 SER Chi-restraints excluded: chain AI residue 5 ASP Chi-restraints excluded: chain AI residue 10 VAL Chi-restraints excluded: chain AI residue 15 LEU Chi-restraints excluded: chain AI residue 38 GLU Chi-restraints excluded: chain AI residue 72 GLU Chi-restraints excluded: chain AI residue 85 ASN Chi-restraints excluded: chain AI residue 96 SER Chi-restraints excluded: chain AI residue 196 GLN Chi-restraints excluded: chain AJ residue 40 LEU Chi-restraints excluded: chain AJ residue 61 LEU Chi-restraints excluded: chain AJ residue 126 GLU Chi-restraints excluded: chain AJ residue 155 THR Chi-restraints excluded: chain AJ residue 188 LEU Chi-restraints excluded: chain AK residue 29 LEU Chi-restraints excluded: chain AK residue 49 ARG Chi-restraints excluded: chain AK residue 85 ASN Chi-restraints excluded: chain AK residue 137 ASN Chi-restraints excluded: chain AK residue 183 GLN Chi-restraints excluded: chain AL residue 195 ASN Chi-restraints excluded: chain AL residue 203 SER Chi-restraints excluded: chain AM residue 177 ASP Chi-restraints excluded: chain AN residue 14 ASN Chi-restraints excluded: chain AN residue 19 VAL Chi-restraints excluded: chain AN residue 27 LYS Chi-restraints excluded: chain AN residue 43 LEU Chi-restraints excluded: chain AN residue 54 GLU Chi-restraints excluded: chain AN residue 117 ASN Chi-restraints excluded: chain AN residue 152 LEU Chi-restraints excluded: chain AN residue 193 ILE Chi-restraints excluded: chain AN residue 197 PHE Chi-restraints excluded: chain AN residue 203 SER Chi-restraints excluded: chain AO residue 5 ASP Chi-restraints excluded: chain AO residue 19 VAL Chi-restraints excluded: chain AO residue 38 GLU Chi-restraints excluded: chain AO residue 85 ASN Chi-restraints excluded: chain AO residue 96 SER Chi-restraints excluded: chain AO residue 108 LEU Chi-restraints excluded: chain AO residue 121 ASN Chi-restraints excluded: chain AO residue 144 LYS Chi-restraints excluded: chain AO residue 171 MET Chi-restraints excluded: chain AP residue 5 ASP Chi-restraints excluded: chain AP residue 20 SER Chi-restraints excluded: chain AP residue 40 LEU Chi-restraints excluded: chain AP residue 59 GLN Chi-restraints excluded: chain AP residue 61 LEU Chi-restraints excluded: chain AP residue 125 LEU Chi-restraints excluded: chain AP residue 126 GLU Chi-restraints excluded: chain AP residue 151 GLU Chi-restraints excluded: chain AP residue 155 THR Chi-restraints excluded: chain AP residue 188 LEU Chi-restraints excluded: chain AP residue 200 LEU Chi-restraints excluded: chain AQ residue 26 GLU Chi-restraints excluded: chain AQ residue 42 GLN Chi-restraints excluded: chain AQ residue 49 ARG Chi-restraints excluded: chain AQ residue 126 GLU Chi-restraints excluded: chain AR residue 5 ASP Chi-restraints excluded: chain AR residue 165 THR Chi-restraints excluded: chain AR residue 195 ASN Chi-restraints excluded: chain AR residue 203 SER Chi-restraints excluded: chain AS residue 7 LEU Chi-restraints excluded: chain AS residue 10 VAL Chi-restraints excluded: chain AS residue 177 ASP Chi-restraints excluded: chain AT residue 19 VAL Chi-restraints excluded: chain AT residue 27 LYS Chi-restraints excluded: chain AT residue 43 LEU Chi-restraints excluded: chain AT residue 152 LEU Chi-restraints excluded: chain AT residue 193 ILE Chi-restraints excluded: chain AT residue 197 PHE Chi-restraints excluded: chain AT residue 203 SER Chi-restraints excluded: chain AU residue 5 ASP Chi-restraints excluded: chain AU residue 7 LEU Chi-restraints excluded: chain AU residue 30 GLU Chi-restraints excluded: chain AU residue 38 GLU Chi-restraints excluded: chain AU residue 41 VAL Chi-restraints excluded: chain AU residue 72 GLU Chi-restraints excluded: chain AU residue 85 ASN Chi-restraints excluded: chain AU residue 96 SER Chi-restraints excluded: chain AU residue 108 LEU Chi-restraints excluded: chain AU residue 121 ASN Chi-restraints excluded: chain AU residue 126 GLU Chi-restraints excluded: chain AU residue 171 MET Chi-restraints excluded: chain AU residue 188 LEU Chi-restraints excluded: chain AU residue 196 GLN Chi-restraints excluded: chain AV residue 5 ASP Chi-restraints excluded: chain AV residue 24 ASP Chi-restraints excluded: chain AV residue 40 LEU Chi-restraints excluded: chain AV residue 61 LEU Chi-restraints excluded: chain AV residue 126 GLU Chi-restraints excluded: chain AV residue 144 LYS Chi-restraints excluded: chain AV residue 151 GLU Chi-restraints excluded: chain AV residue 155 THR Chi-restraints excluded: chain AV residue 166 SER Chi-restraints excluded: chain AV residue 188 LEU Chi-restraints excluded: chain AV residue 200 LEU Chi-restraints excluded: chain AW residue 24 ASP Chi-restraints excluded: chain AW residue 42 GLN Chi-restraints excluded: chain AW residue 45 GLN Chi-restraints excluded: chain AW residue 94 LYS Chi-restraints excluded: chain AW residue 176 LEU Chi-restraints excluded: chain AW residue 193 ILE Chi-restraints excluded: chain AX residue 36 MET Chi-restraints excluded: chain AX residue 118 LEU Chi-restraints excluded: chain AX residue 203 SER Chi-restraints excluded: chain AY residue 10 VAL Chi-restraints excluded: chain AY residue 152 LEU Chi-restraints excluded: chain AY residue 168 PHE Chi-restraints excluded: chain AY residue 177 ASP Chi-restraints excluded: chain AZ residue 19 VAL Chi-restraints excluded: chain AZ residue 117 ASN Chi-restraints excluded: chain AZ residue 149 ASN Chi-restraints excluded: chain AZ residue 151 GLU Chi-restraints excluded: chain AZ residue 152 LEU Chi-restraints excluded: chain AZ residue 193 ILE Chi-restraints excluded: chain AZ residue 197 PHE Chi-restraints excluded: chain AZ residue 203 SER Chi-restraints excluded: chain A0 residue 7 LEU Chi-restraints excluded: chain A0 residue 30 GLU Chi-restraints excluded: chain A0 residue 38 GLU Chi-restraints excluded: chain A0 residue 85 ASN Chi-restraints excluded: chain A0 residue 96 SER Chi-restraints excluded: chain A0 residue 108 LEU Chi-restraints excluded: chain A1 residue 40 LEU Chi-restraints excluded: chain A1 residue 61 LEU Chi-restraints excluded: chain A1 residue 126 GLU Chi-restraints excluded: chain A1 residue 144 LYS Chi-restraints excluded: chain A1 residue 166 SER Chi-restraints excluded: chain A1 residue 200 LEU Chi-restraints excluded: chain A2 residue 30 GLU Chi-restraints excluded: chain A2 residue 140 GLN Chi-restraints excluded: chain A2 residue 193 ILE Chi-restraints excluded: chain A3 residue 118 LEU Chi-restraints excluded: chain A3 residue 203 SER Chi-restraints excluded: chain A4 residue 152 LEU Chi-restraints excluded: chain A4 residue 177 ASP Chi-restraints excluded: chain A4 residue 188 LEU Chi-restraints excluded: chain A5 residue 19 VAL Chi-restraints excluded: chain A5 residue 151 GLU Chi-restraints excluded: chain A5 residue 193 ILE Chi-restraints excluded: chain A5 residue 203 SER Chi-restraints excluded: chain A6 residue 5 ASP Chi-restraints excluded: chain A6 residue 38 GLU Chi-restraints excluded: chain A6 residue 43 LEU Chi-restraints excluded: chain A6 residue 58 GLU Chi-restraints excluded: chain A6 residue 85 ASN Chi-restraints excluded: chain A6 residue 96 SER Chi-restraints excluded: chain A6 residue 108 LEU Chi-restraints excluded: chain A6 residue 144 LYS Chi-restraints excluded: chain A6 residue 196 GLN Chi-restraints excluded: chain A7 residue 20 SER Chi-restraints excluded: chain A7 residue 40 LEU Chi-restraints excluded: chain A7 residue 61 LEU Chi-restraints excluded: chain A7 residue 126 GLU Chi-restraints excluded: chain A7 residue 155 THR Chi-restraints excluded: chain A7 residue 188 LEU Chi-restraints excluded: chain A7 residue 200 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2016 random chunks: chunk 655 optimal weight: 3.9990 chunk 1754 optimal weight: 0.9980 chunk 385 optimal weight: 7.9990 chunk 1144 optimal weight: 0.8980 chunk 481 optimal weight: 0.8980 chunk 1950 optimal weight: 20.0000 chunk 1619 optimal weight: 1.9990 chunk 903 optimal weight: 60.0000 chunk 162 optimal weight: 40.0000 chunk 645 optimal weight: 7.9990 chunk 1024 optimal weight: 8.9990 overall best weight: 1.7584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 183 GLN ** C 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 196 GLN ** I 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 183 GLN L 45 GLN L 81 ASN ** L 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 137 ASN ** L 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 63 GLN ** M 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 173 ASN ** N 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 45 GLN R 81 ASN ** R 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 37 GLN ** S 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 59 GLN ** S 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 149 ASN ** X 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 59 GLN ** Z 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 42 GLN 2 45 GLN ** 2 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 45 GLN ** 3 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 183 GLN 8 196 GLN 9 45 GLN 9 81 ASN ** 9 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 137 ASN ** 9 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 63 GLN ** a 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 105 GLN ** b 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 173 ASN ** d 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 183 GLN ** e 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 45 GLN f 81 ASN ** f 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 37 GLN ** g 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 59 GLN ** g 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 81 ASN l 149 ASN ** l 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 59 GLN ** n 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 105 GLN ** n 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 42 GLN q 45 GLN ** q 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 45 GLN ** r 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 183 GLN w 196 GLN x 45 GLN x 81 ASN ** x 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 137 ASN ** x 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 63 GLN ** y 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 105 GLN ** z 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 173 ASN ** AB 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 183 GLN ** AC 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 45 GLN AD 81 ASN ** AD 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 37 GLN ** AE 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 81 ASN AJ 149 ASN ** AJ 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 59 GLN ** AL 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AN 107 GLN ** AN 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 45 GLN ** AP 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 31 GLN ** AR 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 85 ASN ** AS 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 183 GLN AU 196 GLN ** AV 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 137 ASN ** AV 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 63 GLN ** AW 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 45 GLN ** AZ 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 183 GLN A0 196 GLN ** A1 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 45 GLN ** A1 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 37 GLN ** A2 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 66 GLN ** A3 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A5 37 GLN ** A5 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A5 137 ASN ** A6 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 196 GLN ** A7 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A7 81 ASN ** A7 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 70 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5304 moved from start: 0.9238 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 158992 Z= 0.242 Angle : 0.908 15.718 213440 Z= 0.473 Chirality : 0.044 0.364 24752 Planarity : 0.004 0.054 28560 Dihedral : 6.834 179.598 22192 Min Nonbonded Distance : 2.050 Molprobity Statistics. All-atom Clashscore : 30.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.55 % Favored : 98.45 % Rotamer: Outliers : 4.55 % Allowed : 31.78 % Favored : 63.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.90 (0.05), residues: 20384 helix: 2.18 (0.03), residues: 18880 sheet: None (None), residues: 0 loop : -1.47 (0.14), residues: 1504 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRPAS 71 PHE 0.055 0.002 PHE R 197 TYR 0.056 0.003 TYRAU 104 ARG 0.019 0.001 ARGAR 56 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 40768 Ramachandran restraints generated. 20384 Oldfield, 0 Emsley, 20384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 40768 Ramachandran restraints generated. 20384 Oldfield, 0 Emsley, 20384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 6151 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 731 poor density : 5420 time to evaluate : 11.688 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 138 MET cc_start: 0.3621 (ptm) cc_final: 0.2935 (ptm) REVERT: G 36 MET cc_start: 0.5132 (ppp) cc_final: 0.4866 (ppp) REVERT: J 17 ASP cc_start: 0.4443 (p0) cc_final: 0.4109 (p0) REVERT: M 129 ILE cc_start: 0.6770 (mm) cc_final: 0.6551 (mm) REVERT: O 121 ASN cc_start: 0.4788 (p0) cc_final: 0.4434 (p0) REVERT: Q 17 ASP cc_start: 0.4700 (t0) cc_final: 0.4371 (t0) REVERT: Q 18 LEU cc_start: 0.6595 (tt) cc_final: 0.6231 (tt) REVERT: S 64 ASP cc_start: 0.5037 (p0) cc_final: 0.4619 (p0) REVERT: U 138 MET cc_start: 0.6260 (ptm) cc_final: 0.5965 (ptm) REVERT: X 129 ILE cc_start: 0.6677 (OUTLIER) cc_final: 0.6477 (tp) REVERT: Y 36 MET cc_start: 0.5393 (ppp) cc_final: 0.4445 (ppp) REVERT: 0 36 MET cc_start: 0.4332 (ppp) cc_final: 0.3975 (ppp) REVERT: 1 26 GLU cc_start: 0.4250 (mm-30) cc_final: 0.4021 (mm-30) REVERT: 1 36 MET cc_start: 0.4613 (ptp) cc_final: 0.4303 (ptp) REVERT: 2 138 MET cc_start: 0.4308 (pmm) cc_final: 0.4103 (pmm) REVERT: 4 36 MET cc_start: 0.5102 (ppp) cc_final: 0.4843 (ppp) REVERT: 7 17 ASP cc_start: 0.4432 (p0) cc_final: 0.4071 (p0) REVERT: 8 36 MET cc_start: 0.5483 (tmm) cc_final: 0.5257 (tmm) REVERT: a 129 ILE cc_start: 0.6750 (mm) cc_final: 0.6539 (mm) REVERT: g 64 ASP cc_start: 0.5025 (p0) cc_final: 0.4618 (p0) REVERT: i 138 MET cc_start: 0.6220 (ptm) cc_final: 0.5991 (ptm) REVERT: m 36 MET cc_start: 0.5384 (ppp) cc_final: 0.4443 (ppp) REVERT: o 36 MET cc_start: 0.4385 (ppp) cc_final: 0.3996 (ppp) REVERT: q 138 MET cc_start: 0.4280 (pmm) cc_final: 0.4064 (pmm) REVERT: s 36 MET cc_start: 0.5094 (ppp) cc_final: 0.4848 (ppp) REVERT: v 17 ASP cc_start: 0.4439 (p0) cc_final: 0.4067 (p0) REVERT: w 36 MET cc_start: 0.5505 (tmm) cc_final: 0.5291 (tmm) REVERT: y 129 ILE cc_start: 0.6753 (mm) cc_final: 0.6545 (mm) REVERT: AB 144 LYS cc_start: 0.5601 (mttt) cc_final: 0.5339 (mttt) REVERT: AE 64 ASP cc_start: 0.5048 (p0) cc_final: 0.4685 (p0) REVERT: AG 138 MET cc_start: 0.6228 (ptm) cc_final: 0.5981 (ptm) REVERT: AM 36 MET cc_start: 0.4318 (ppp) cc_final: 0.3973 (ppp) REVERT: AO 138 MET cc_start: 0.4333 (pmm) cc_final: 0.4128 (pmm) REVERT: AQ 36 MET cc_start: 0.5095 (ppp) cc_final: 0.4862 (ppp) REVERT: AR 36 MET cc_start: 0.5483 (ppp) cc_final: 0.5113 (pmm) REVERT: AT 17 ASP cc_start: 0.4493 (p0) cc_final: 0.4242 (p0) REVERT: A2 171 MET cc_start: 0.4107 (mmp) cc_final: 0.3898 (mmp) REVERT: A4 138 MET cc_start: 0.6446 (ptm) cc_final: 0.6014 (ptm) REVERT: A5 122 LEU cc_start: 0.7045 (mt) cc_final: 0.6681 (mp) REVERT: A7 129 ILE cc_start: 0.6596 (OUTLIER) cc_final: 0.6387 (tp) outliers start: 731 outliers final: 491 residues processed: 5689 average time/residue: 1.1607 time to fit residues: 11243.8802 Evaluate side-chains 5373 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 493 poor density : 4880 time to evaluate : 11.773 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 85 ASN Chi-restraints excluded: chain E residue 137 ASN Chi-restraints excluded: chain E residue 183 GLN Chi-restraints excluded: chain F residue 203 SER Chi-restraints excluded: chain A residue 177 ASP Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain B residue 19 VAL Chi-restraints excluded: chain B residue 43 LEU Chi-restraints excluded: chain B residue 45 GLN Chi-restraints excluded: chain B residue 133 LYS Chi-restraints excluded: chain B residue 149 ASN Chi-restraints excluded: chain B residue 152 LEU Chi-restraints excluded: chain B residue 193 ILE Chi-restraints excluded: chain B residue 197 PHE Chi-restraints excluded: chain D residue 5 ASP Chi-restraints excluded: chain D residue 19 VAL Chi-restraints excluded: chain D residue 38 GLU Chi-restraints excluded: chain D residue 85 ASN Chi-restraints excluded: chain D residue 108 LEU Chi-restraints excluded: chain D residue 121 ASN Chi-restraints excluded: chain D residue 136 LYS Chi-restraints excluded: chain D residue 144 LYS Chi-restraints excluded: chain D residue 171 MET Chi-restraints excluded: chain C residue 5 ASP Chi-restraints excluded: chain C residue 40 LEU Chi-restraints excluded: chain C residue 61 LEU Chi-restraints excluded: chain C residue 125 LEU Chi-restraints excluded: chain C residue 151 GLU Chi-restraints excluded: chain G residue 126 GLU Chi-restraints excluded: chain G residue 193 ILE Chi-restraints excluded: chain H residue 203 SER Chi-restraints excluded: chain I residue 10 VAL Chi-restraints excluded: chain I residue 177 ASP Chi-restraints excluded: chain I residue 188 LEU Chi-restraints excluded: chain J residue 19 VAL Chi-restraints excluded: chain J residue 43 LEU Chi-restraints excluded: chain J residue 144 LYS Chi-restraints excluded: chain J residue 152 LEU Chi-restraints excluded: chain J residue 193 ILE Chi-restraints excluded: chain K residue 5 ASP Chi-restraints excluded: chain K residue 7 LEU Chi-restraints excluded: chain K residue 19 VAL Chi-restraints excluded: chain K residue 30 GLU Chi-restraints excluded: chain K residue 38 GLU Chi-restraints excluded: chain K residue 41 VAL Chi-restraints excluded: chain K residue 58 GLU Chi-restraints excluded: chain K residue 85 ASN Chi-restraints excluded: chain K residue 108 LEU Chi-restraints excluded: chain K residue 121 ASN Chi-restraints excluded: chain K residue 140 GLN Chi-restraints excluded: chain K residue 188 LEU Chi-restraints excluded: chain L residue 5 ASP Chi-restraints excluded: chain L residue 20 SER Chi-restraints excluded: chain L residue 40 LEU Chi-restraints excluded: chain L residue 61 LEU Chi-restraints excluded: chain L residue 144 LYS Chi-restraints excluded: chain L residue 151 GLU Chi-restraints excluded: chain L residue 155 THR Chi-restraints excluded: chain L residue 166 SER Chi-restraints excluded: chain L residue 188 LEU Chi-restraints excluded: chain M residue 24 ASP Chi-restraints excluded: chain M residue 37 GLN Chi-restraints excluded: chain M residue 60 ARG Chi-restraints excluded: chain M residue 85 ASN Chi-restraints excluded: chain M residue 118 LEU Chi-restraints excluded: chain M residue 176 LEU Chi-restraints excluded: chain N residue 5 ASP Chi-restraints excluded: chain O residue 152 LEU Chi-restraints excluded: chain O residue 177 ASP Chi-restraints excluded: chain O residue 188 LEU Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 112 ARG Chi-restraints excluded: chain P residue 149 ASN Chi-restraints excluded: chain P residue 151 GLU Chi-restraints excluded: chain P residue 152 LEU Chi-restraints excluded: chain P residue 193 ILE Chi-restraints excluded: chain Q residue 7 LEU Chi-restraints excluded: chain Q residue 30 GLU Chi-restraints excluded: chain Q residue 38 GLU Chi-restraints excluded: chain Q residue 85 ASN Chi-restraints excluded: chain Q residue 96 SER Chi-restraints excluded: chain Q residue 108 LEU Chi-restraints excluded: chain Q residue 116 GLU Chi-restraints excluded: chain Q residue 144 LYS Chi-restraints excluded: chain Q residue 196 GLN Chi-restraints excluded: chain R residue 40 LEU Chi-restraints excluded: chain R residue 61 LEU Chi-restraints excluded: chain R residue 126 GLU Chi-restraints excluded: chain R residue 144 LYS Chi-restraints excluded: chain R residue 166 SER Chi-restraints excluded: chain R residue 200 LEU Chi-restraints excluded: chain S residue 60 ARG Chi-restraints excluded: chain S residue 118 LEU Chi-restraints excluded: chain S residue 137 ASN Chi-restraints excluded: chain S residue 139 LEU Chi-restraints excluded: chain S residue 193 ILE Chi-restraints excluded: chain T residue 118 LEU Chi-restraints excluded: chain T residue 203 SER Chi-restraints excluded: chain U residue 28 VAL Chi-restraints excluded: chain U residue 120 ARG Chi-restraints excluded: chain U residue 152 LEU Chi-restraints excluded: chain U residue 177 ASP Chi-restraints excluded: chain U residue 188 LEU Chi-restraints excluded: chain V residue 5 ASP Chi-restraints excluded: chain V residue 15 LEU Chi-restraints excluded: chain V residue 19 VAL Chi-restraints excluded: chain V residue 45 GLN Chi-restraints excluded: chain V residue 151 GLU Chi-restraints excluded: chain W residue 5 ASP Chi-restraints excluded: chain W residue 38 GLU Chi-restraints excluded: chain W residue 72 GLU Chi-restraints excluded: chain W residue 85 ASN Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 61 LEU Chi-restraints excluded: chain X residue 125 LEU Chi-restraints excluded: chain X residue 126 GLU Chi-restraints excluded: chain X residue 129 ILE Chi-restraints excluded: chain X residue 155 THR Chi-restraints excluded: chain X residue 188 LEU Chi-restraints excluded: chain Y residue 29 LEU Chi-restraints excluded: chain Y residue 85 ASN Chi-restraints excluded: chain Y residue 137 ASN Chi-restraints excluded: chain Y residue 183 GLN Chi-restraints excluded: chain Z residue 195 ASN Chi-restraints excluded: chain 0 residue 177 ASP Chi-restraints excluded: chain 1 residue 19 VAL Chi-restraints excluded: chain 1 residue 27 LYS Chi-restraints excluded: chain 1 residue 149 ASN Chi-restraints excluded: chain 1 residue 152 LEU Chi-restraints excluded: chain 1 residue 193 ILE Chi-restraints excluded: chain 1 residue 203 SER Chi-restraints excluded: chain 2 residue 5 ASP Chi-restraints excluded: chain 2 residue 19 VAL Chi-restraints excluded: chain 2 residue 38 GLU Chi-restraints excluded: chain 2 residue 45 GLN Chi-restraints excluded: chain 2 residue 85 ASN Chi-restraints excluded: chain 2 residue 108 LEU Chi-restraints excluded: chain 2 residue 121 ASN Chi-restraints excluded: chain 2 residue 140 GLN Chi-restraints excluded: chain 2 residue 144 LYS Chi-restraints excluded: chain 2 residue 172 GLU Chi-restraints excluded: chain 3 residue 5 ASP Chi-restraints excluded: chain 3 residue 40 LEU Chi-restraints excluded: chain 3 residue 61 LEU Chi-restraints excluded: chain 3 residue 125 LEU Chi-restraints excluded: chain 3 residue 138 MET Chi-restraints excluded: chain 3 residue 151 GLU Chi-restraints excluded: chain 3 residue 155 THR Chi-restraints excluded: chain 3 residue 200 LEU Chi-restraints excluded: chain 4 residue 126 GLU Chi-restraints excluded: chain 5 residue 195 ASN Chi-restraints excluded: chain 6 residue 10 VAL Chi-restraints excluded: chain 6 residue 177 ASP Chi-restraints excluded: chain 7 residue 19 VAL Chi-restraints excluded: chain 7 residue 43 LEU Chi-restraints excluded: chain 7 residue 133 LYS Chi-restraints excluded: chain 7 residue 144 LYS Chi-restraints excluded: chain 7 residue 152 LEU Chi-restraints excluded: chain 7 residue 193 ILE Chi-restraints excluded: chain 7 residue 197 PHE Chi-restraints excluded: chain 7 residue 203 SER Chi-restraints excluded: chain 8 residue 5 ASP Chi-restraints excluded: chain 8 residue 7 LEU Chi-restraints excluded: chain 8 residue 30 GLU Chi-restraints excluded: chain 8 residue 38 GLU Chi-restraints excluded: chain 8 residue 85 ASN Chi-restraints excluded: chain 8 residue 108 LEU Chi-restraints excluded: chain 8 residue 121 ASN Chi-restraints excluded: chain 8 residue 188 LEU Chi-restraints excluded: chain 8 residue 196 GLN Chi-restraints excluded: chain 9 residue 5 ASP Chi-restraints excluded: chain 9 residue 20 SER Chi-restraints excluded: chain 9 residue 40 LEU Chi-restraints excluded: chain 9 residue 61 LEU Chi-restraints excluded: chain 9 residue 144 LYS Chi-restraints excluded: chain 9 residue 151 GLU Chi-restraints excluded: chain 9 residue 155 THR Chi-restraints excluded: chain 9 residue 166 SER Chi-restraints excluded: chain 9 residue 188 LEU Chi-restraints excluded: chain 9 residue 200 LEU Chi-restraints excluded: chain a residue 24 ASP Chi-restraints excluded: chain a residue 37 GLN Chi-restraints excluded: chain a residue 60 ARG Chi-restraints excluded: chain a residue 85 ASN Chi-restraints excluded: chain a residue 118 LEU Chi-restraints excluded: chain a residue 176 LEU Chi-restraints excluded: chain a residue 193 ILE Chi-restraints excluded: chain b residue 5 ASP Chi-restraints excluded: chain b residue 203 SER Chi-restraints excluded: chain c residue 10 VAL Chi-restraints excluded: chain c residue 152 LEU Chi-restraints excluded: chain c residue 177 ASP Chi-restraints excluded: chain d residue 19 VAL Chi-restraints excluded: chain d residue 112 ARG Chi-restraints excluded: chain d residue 149 ASN Chi-restraints excluded: chain d residue 152 LEU Chi-restraints excluded: chain d residue 183 GLN Chi-restraints excluded: chain d residue 197 PHE Chi-restraints excluded: chain e residue 7 LEU Chi-restraints excluded: chain e residue 10 VAL Chi-restraints excluded: chain e residue 30 GLU Chi-restraints excluded: chain e residue 38 GLU Chi-restraints excluded: chain e residue 58 GLU Chi-restraints excluded: chain e residue 85 ASN Chi-restraints excluded: chain e residue 108 LEU Chi-restraints excluded: chain e residue 116 GLU Chi-restraints excluded: chain e residue 144 LYS Chi-restraints excluded: chain f residue 40 LEU Chi-restraints excluded: chain f residue 61 LEU Chi-restraints excluded: chain f residue 126 GLU Chi-restraints excluded: chain f residue 144 LYS Chi-restraints excluded: chain f residue 166 SER Chi-restraints excluded: chain f residue 188 LEU Chi-restraints excluded: chain f residue 200 LEU Chi-restraints excluded: chain g residue 60 ARG Chi-restraints excluded: chain g residue 118 LEU Chi-restraints excluded: chain g residue 137 ASN Chi-restraints excluded: chain g residue 139 LEU Chi-restraints excluded: chain g residue 193 ILE Chi-restraints excluded: chain h residue 118 LEU Chi-restraints excluded: chain h residue 203 SER Chi-restraints excluded: chain i residue 28 VAL Chi-restraints excluded: chain i residue 152 LEU Chi-restraints excluded: chain i residue 177 ASP Chi-restraints excluded: chain i residue 188 LEU Chi-restraints excluded: chain j residue 5 ASP Chi-restraints excluded: chain j residue 15 LEU Chi-restraints excluded: chain j residue 19 VAL Chi-restraints excluded: chain j residue 45 GLN Chi-restraints excluded: chain j residue 151 GLU Chi-restraints excluded: chain k residue 5 ASP Chi-restraints excluded: chain k residue 38 GLU Chi-restraints excluded: chain k residue 72 GLU Chi-restraints excluded: chain k residue 85 ASN Chi-restraints excluded: chain l residue 40 LEU Chi-restraints excluded: chain l residue 61 LEU Chi-restraints excluded: chain l residue 125 LEU Chi-restraints excluded: chain l residue 126 GLU Chi-restraints excluded: chain l residue 155 THR Chi-restraints excluded: chain l residue 188 LEU Chi-restraints excluded: chain l residue 200 LEU Chi-restraints excluded: chain m residue 29 LEU Chi-restraints excluded: chain m residue 85 ASN Chi-restraints excluded: chain m residue 137 ASN Chi-restraints excluded: chain m residue 183 GLN Chi-restraints excluded: chain n residue 195 ASN Chi-restraints excluded: chain o residue 177 ASP Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 27 LYS Chi-restraints excluded: chain p residue 133 LYS Chi-restraints excluded: chain p residue 149 ASN Chi-restraints excluded: chain p residue 152 LEU Chi-restraints excluded: chain p residue 193 ILE Chi-restraints excluded: chain p residue 203 SER Chi-restraints excluded: chain q residue 5 ASP Chi-restraints excluded: chain q residue 19 VAL Chi-restraints excluded: chain q residue 38 GLU Chi-restraints excluded: chain q residue 45 GLN Chi-restraints excluded: chain q residue 85 ASN Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain q residue 121 ASN Chi-restraints excluded: chain q residue 140 GLN Chi-restraints excluded: chain q residue 144 LYS Chi-restraints excluded: chain q residue 172 GLU Chi-restraints excluded: chain q residue 196 GLN Chi-restraints excluded: chain r residue 5 ASP Chi-restraints excluded: chain r residue 40 LEU Chi-restraints excluded: chain r residue 61 LEU Chi-restraints excluded: chain r residue 125 LEU Chi-restraints excluded: chain r residue 138 MET Chi-restraints excluded: chain r residue 151 GLU Chi-restraints excluded: chain r residue 155 THR Chi-restraints excluded: chain r residue 200 LEU Chi-restraints excluded: chain s residue 126 GLU Chi-restraints excluded: chain t residue 195 ASN Chi-restraints excluded: chain u residue 10 VAL Chi-restraints excluded: chain u residue 177 ASP Chi-restraints excluded: chain v residue 19 VAL Chi-restraints excluded: chain v residue 43 LEU Chi-restraints excluded: chain v residue 133 LYS Chi-restraints excluded: chain v residue 144 LYS Chi-restraints excluded: chain v residue 152 LEU Chi-restraints excluded: chain v residue 193 ILE Chi-restraints excluded: chain v residue 197 PHE Chi-restraints excluded: chain v residue 203 SER Chi-restraints excluded: chain w residue 5 ASP Chi-restraints excluded: chain w residue 7 LEU Chi-restraints excluded: chain w residue 30 GLU Chi-restraints excluded: chain w residue 38 GLU Chi-restraints excluded: chain w residue 85 ASN Chi-restraints excluded: chain w residue 108 LEU Chi-restraints excluded: chain w residue 121 ASN Chi-restraints excluded: chain w residue 188 LEU Chi-restraints excluded: chain w residue 196 GLN Chi-restraints excluded: chain x residue 5 ASP Chi-restraints excluded: chain x residue 20 SER Chi-restraints excluded: chain x residue 40 LEU Chi-restraints excluded: chain x residue 61 LEU Chi-restraints excluded: chain x residue 144 LYS Chi-restraints excluded: chain x residue 151 GLU Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 166 SER Chi-restraints excluded: chain x residue 188 LEU Chi-restraints excluded: chain y residue 24 ASP Chi-restraints excluded: chain y residue 37 GLN Chi-restraints excluded: chain y residue 60 ARG Chi-restraints excluded: chain y residue 85 ASN Chi-restraints excluded: chain y residue 118 LEU Chi-restraints excluded: chain y residue 176 LEU Chi-restraints excluded: chain y residue 193 ILE Chi-restraints excluded: chain z residue 5 ASP Chi-restraints excluded: chain z residue 203 SER Chi-restraints excluded: chain AA residue 10 VAL Chi-restraints excluded: chain AA residue 152 LEU Chi-restraints excluded: chain AA residue 177 ASP Chi-restraints excluded: chain AB residue 19 VAL Chi-restraints excluded: chain AB residue 112 ARG Chi-restraints excluded: chain AB residue 149 ASN Chi-restraints excluded: chain AB residue 152 LEU Chi-restraints excluded: chain AB residue 183 GLN Chi-restraints excluded: chain AB residue 197 PHE Chi-restraints excluded: chain AC residue 7 LEU Chi-restraints excluded: chain AC residue 10 VAL Chi-restraints excluded: chain AC residue 30 GLU Chi-restraints excluded: chain AC residue 38 GLU Chi-restraints excluded: chain AC residue 58 GLU Chi-restraints excluded: chain AC residue 85 ASN Chi-restraints excluded: chain AC residue 108 LEU Chi-restraints excluded: chain AC residue 116 GLU Chi-restraints excluded: chain AC residue 144 LYS Chi-restraints excluded: chain AD residue 40 LEU Chi-restraints excluded: chain AD residue 61 LEU Chi-restraints excluded: chain AD residue 126 GLU Chi-restraints excluded: chain AD residue 144 LYS Chi-restraints excluded: chain AD residue 166 SER Chi-restraints excluded: chain AD residue 188 LEU Chi-restraints excluded: chain AD residue 200 LEU Chi-restraints excluded: chain AE residue 60 ARG Chi-restraints excluded: chain AE residue 118 LEU Chi-restraints excluded: chain AE residue 137 ASN Chi-restraints excluded: chain AE residue 139 LEU Chi-restraints excluded: chain AE residue 193 ILE Chi-restraints excluded: chain AF residue 118 LEU Chi-restraints excluded: chain AF residue 203 SER Chi-restraints excluded: chain AG residue 28 VAL Chi-restraints excluded: chain AG residue 152 LEU Chi-restraints excluded: chain AG residue 177 ASP Chi-restraints excluded: chain AG residue 188 LEU Chi-restraints excluded: chain AH residue 5 ASP Chi-restraints excluded: chain AH residue 15 LEU Chi-restraints excluded: chain AH residue 19 VAL Chi-restraints excluded: chain AH residue 45 GLN Chi-restraints excluded: chain AH residue 151 GLU Chi-restraints excluded: chain AI residue 5 ASP Chi-restraints excluded: chain AI residue 38 GLU Chi-restraints excluded: chain AI residue 72 GLU Chi-restraints excluded: chain AI residue 85 ASN Chi-restraints excluded: chain AJ residue 40 LEU Chi-restraints excluded: chain AJ residue 61 LEU Chi-restraints excluded: chain AJ residue 125 LEU Chi-restraints excluded: chain AJ residue 126 GLU Chi-restraints excluded: chain AJ residue 155 THR Chi-restraints excluded: chain AJ residue 188 LEU Chi-restraints excluded: chain AJ residue 200 LEU Chi-restraints excluded: chain AK residue 29 LEU Chi-restraints excluded: chain AK residue 85 ASN Chi-restraints excluded: chain AK residue 137 ASN Chi-restraints excluded: chain AK residue 183 GLN Chi-restraints excluded: chain AL residue 195 ASN Chi-restraints excluded: chain AL residue 203 SER Chi-restraints excluded: chain AM residue 177 ASP Chi-restraints excluded: chain AN residue 19 VAL Chi-restraints excluded: chain AN residue 27 LYS Chi-restraints excluded: chain AN residue 133 LYS Chi-restraints excluded: chain AN residue 152 LEU Chi-restraints excluded: chain AN residue 193 ILE Chi-restraints excluded: chain AN residue 203 SER Chi-restraints excluded: chain AO residue 5 ASP Chi-restraints excluded: chain AO residue 19 VAL Chi-restraints excluded: chain AO residue 38 GLU Chi-restraints excluded: chain AO residue 85 ASN Chi-restraints excluded: chain AO residue 108 LEU Chi-restraints excluded: chain AO residue 121 ASN Chi-restraints excluded: chain AO residue 140 GLN Chi-restraints excluded: chain AO residue 144 LYS Chi-restraints excluded: chain AO residue 172 GLU Chi-restraints excluded: chain AO residue 196 GLN Chi-restraints excluded: chain AP residue 5 ASP Chi-restraints excluded: chain AP residue 40 LEU Chi-restraints excluded: chain AP residue 61 LEU Chi-restraints excluded: chain AP residue 125 LEU Chi-restraints excluded: chain AP residue 138 MET Chi-restraints excluded: chain AP residue 151 GLU Chi-restraints excluded: chain AP residue 155 THR Chi-restraints excluded: chain AP residue 200 LEU Chi-restraints excluded: chain AQ residue 126 GLU Chi-restraints excluded: chain AR residue 59 GLN Chi-restraints excluded: chain AR residue 195 ASN Chi-restraints excluded: chain AS residue 10 VAL Chi-restraints excluded: chain AS residue 177 ASP Chi-restraints excluded: chain AT residue 19 VAL Chi-restraints excluded: chain AT residue 20 SER Chi-restraints excluded: chain AT residue 43 LEU Chi-restraints excluded: chain AT residue 131 GLU Chi-restraints excluded: chain AT residue 144 LYS Chi-restraints excluded: chain AT residue 152 LEU Chi-restraints excluded: chain AT residue 193 ILE Chi-restraints excluded: chain AT residue 197 PHE Chi-restraints excluded: chain AT residue 203 SER Chi-restraints excluded: chain AU residue 5 ASP Chi-restraints excluded: chain AU residue 7 LEU Chi-restraints excluded: chain AU residue 30 GLU Chi-restraints excluded: chain AU residue 38 GLU Chi-restraints excluded: chain AU residue 72 GLU Chi-restraints excluded: chain AU residue 85 ASN Chi-restraints excluded: chain AU residue 96 SER Chi-restraints excluded: chain AU residue 108 LEU Chi-restraints excluded: chain AU residue 121 ASN Chi-restraints excluded: chain AU residue 188 LEU Chi-restraints excluded: chain AU residue 196 GLN Chi-restraints excluded: chain AV residue 5 ASP Chi-restraints excluded: chain AV residue 20 SER Chi-restraints excluded: chain AV residue 24 ASP Chi-restraints excluded: chain AV residue 40 LEU Chi-restraints excluded: chain AV residue 61 LEU Chi-restraints excluded: chain AV residue 144 LYS Chi-restraints excluded: chain AV residue 151 GLU Chi-restraints excluded: chain AV residue 155 THR Chi-restraints excluded: chain AV residue 166 SER Chi-restraints excluded: chain AV residue 188 LEU Chi-restraints excluded: chain AW residue 24 ASP Chi-restraints excluded: chain AW residue 37 GLN Chi-restraints excluded: chain AW residue 42 GLN Chi-restraints excluded: chain AW residue 45 GLN Chi-restraints excluded: chain AW residue 60 ARG Chi-restraints excluded: chain AW residue 176 LEU Chi-restraints excluded: chain AW residue 193 ILE Chi-restraints excluded: chain AX residue 5 ASP Chi-restraints excluded: chain AX residue 53 GLU Chi-restraints excluded: chain AX residue 118 LEU Chi-restraints excluded: chain AX residue 203 SER Chi-restraints excluded: chain AY residue 10 VAL Chi-restraints excluded: chain AY residue 152 LEU Chi-restraints excluded: chain AY residue 177 ASP Chi-restraints excluded: chain AZ residue 19 VAL Chi-restraints excluded: chain AZ residue 149 ASN Chi-restraints excluded: chain AZ residue 152 LEU Chi-restraints excluded: chain AZ residue 183 GLN Chi-restraints excluded: chain AZ residue 193 ILE Chi-restraints excluded: chain AZ residue 197 PHE Chi-restraints excluded: chain AZ residue 203 SER Chi-restraints excluded: chain A0 residue 7 LEU Chi-restraints excluded: chain A0 residue 30 GLU Chi-restraints excluded: chain A0 residue 38 GLU Chi-restraints excluded: chain A0 residue 58 GLU Chi-restraints excluded: chain A0 residue 85 ASN Chi-restraints excluded: chain A0 residue 96 SER Chi-restraints excluded: chain A0 residue 144 LYS Chi-restraints excluded: chain A0 residue 196 GLN Chi-restraints excluded: chain A1 residue 40 LEU Chi-restraints excluded: chain A1 residue 61 LEU Chi-restraints excluded: chain A1 residue 144 LYS Chi-restraints excluded: chain A1 residue 166 SER Chi-restraints excluded: chain A1 residue 200 LEU Chi-restraints excluded: chain A2 residue 30 GLU Chi-restraints excluded: chain A2 residue 85 ASN Chi-restraints excluded: chain A2 residue 137 ASN Chi-restraints excluded: chain A2 residue 139 LEU Chi-restraints excluded: chain A2 residue 140 GLN Chi-restraints excluded: chain A2 residue 193 ILE Chi-restraints excluded: chain A2 residue 194 GLU Chi-restraints excluded: chain A3 residue 118 LEU Chi-restraints excluded: chain A3 residue 203 SER Chi-restraints excluded: chain A4 residue 152 LEU Chi-restraints excluded: chain A4 residue 177 ASP Chi-restraints excluded: chain A4 residue 188 LEU Chi-restraints excluded: chain A5 residue 19 VAL Chi-restraints excluded: chain A5 residue 43 LEU Chi-restraints excluded: chain A6 residue 5 ASP Chi-restraints excluded: chain A6 residue 38 GLU Chi-restraints excluded: chain A6 residue 43 LEU Chi-restraints excluded: chain A6 residue 58 GLU Chi-restraints excluded: chain A6 residue 85 ASN Chi-restraints excluded: chain A6 residue 144 LYS Chi-restraints excluded: chain A6 residue 196 GLN Chi-restraints excluded: chain A7 residue 20 SER Chi-restraints excluded: chain A7 residue 40 LEU Chi-restraints excluded: chain A7 residue 61 LEU Chi-restraints excluded: chain A7 residue 126 GLU Chi-restraints excluded: chain A7 residue 129 ILE Chi-restraints excluded: chain A7 residue 144 LYS Chi-restraints excluded: chain A7 residue 155 THR Chi-restraints excluded: chain A7 residue 188 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2016 random chunks: chunk 1880 optimal weight: 0.8980 chunk 219 optimal weight: 4.9990 chunk 1111 optimal weight: 0.9980 chunk 1424 optimal weight: 2.9990 chunk 1103 optimal weight: 1.9990 chunk 1641 optimal weight: 0.8980 chunk 1089 optimal weight: 7.9990 chunk 1943 optimal weight: 0.9980 chunk 1216 optimal weight: 5.9990 chunk 1184 optimal weight: 20.0000 chunk 897 optimal weight: 0.8980 overall best weight: 0.9380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 105 GLN ** F 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 196 GLN ** B 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 37 GLN ** B 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 196 GLN ** D 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 45 GLN ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 105 GLN ** H 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 183 GLN ** K 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 196 GLN ** L 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 105 GLN ** N 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 183 GLN ** Q 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 183 GLN ** Q 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 42 GLN W 45 GLN W 183 GLN ** X 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 105 GLN ** Z 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 183 GLN ** Z 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 183 GLN 2 196 GLN ** 2 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 45 GLN ** 4 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 105 GLN ** 5 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 196 GLN ** 9 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 195 ASN ** b 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 195 ASN ** h 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 42 GLN k 45 GLN k 183 GLN ** l 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 183 GLN ** n 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 183 GLN ** q 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 37 GLN ** v 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 117 ASN w 196 GLN ** x 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 195 ASN ** z 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 196 GLN ** AD 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 59 GLN ** AE 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 195 ASN ** AF 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 42 GLN AI 45 GLN AI 183 GLN ** AJ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 105 GLN ** AL 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 183 GLN ** AL 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AN 31 GLN ** AN 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 111 GLN ** AO 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 183 GLN ** AO 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 105 GLN ** AR 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 63 GLN ** AU 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 117 ASN AU 196 GLN ** AV 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 45 GLN ** AV 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 45 GLN ** AW 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 111 GLN ** AW 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 195 ASN ** AX 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 105 GLN ** AX 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 45 GLN ** AZ 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 111 GLN ** A1 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 59 GLN ** A2 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 195 ASN ** A3 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 183 GLN ** A3 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 37 GLN ** A5 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 183 GLN A6 196 GLN ** A7 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 60 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5263 moved from start: 0.9531 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 158992 Z= 0.243 Angle : 0.966 19.516 213440 Z= 0.503 Chirality : 0.045 0.338 24752 Planarity : 0.004 0.073 28560 Dihedral : 6.801 179.887 22192 Min Nonbonded Distance : 2.058 Molprobity Statistics. All-atom Clashscore : 29.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.45 % Favored : 98.55 % Rotamer: Outliers : 3.91 % Allowed : 33.15 % Favored : 62.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.72 (0.05), residues: 20384 helix: 2.07 (0.03), residues: 18976 sheet: None (None), residues: 0 loop : -2.06 (0.13), residues: 1408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.002 TRP I 71 PHE 0.057 0.002 PHEAD 197 TYR 0.054 0.003 TYRAU 104 ARG 0.016 0.001 ARGAR 56 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 40768 Ramachandran restraints generated. 20384 Oldfield, 0 Emsley, 20384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 40768 Ramachandran restraints generated. 20384 Oldfield, 0 Emsley, 20384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 6029 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 629 poor density : 5400 time to evaluate : 11.566 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 56 ARG cc_start: 0.4335 (ttp80) cc_final: 0.4057 (ttp80) REVERT: E 171 MET cc_start: 0.3869 (mmp) cc_final: 0.3471 (mmp) REVERT: D 50 THR cc_start: 0.6302 (p) cc_final: 0.6071 (t) REVERT: D 178 MET cc_start: 0.4547 (mmm) cc_final: 0.4346 (mmm) REVERT: I 144 LYS cc_start: 0.6210 (mmtt) cc_final: 0.5875 (mmtm) REVERT: K 178 MET cc_start: 0.4977 (mmm) cc_final: 0.4648 (mmm) REVERT: M 129 ILE cc_start: 0.6700 (mm) cc_final: 0.6478 (mm) REVERT: O 121 ASN cc_start: 0.5044 (p0) cc_final: 0.4665 (p0) REVERT: O 144 LYS cc_start: 0.6665 (mmtt) cc_final: 0.6338 (mmtt) REVERT: T 36 MET cc_start: 0.4968 (ppp) cc_final: 0.4232 (ppp) REVERT: Y 171 MET cc_start: 0.3689 (mmp) cc_final: 0.3393 (mmp) REVERT: 0 36 MET cc_start: 0.4544 (ppp) cc_final: 0.4258 (ppp) REVERT: 1 171 MET cc_start: 0.5436 (mmm) cc_final: 0.5088 (mmp) REVERT: 2 178 MET cc_start: 0.4252 (mmm) cc_final: 0.3950 (mmm) REVERT: a 129 ILE cc_start: 0.6700 (mm) cc_final: 0.6461 (mm) REVERT: c 144 LYS cc_start: 0.6616 (mmtt) cc_final: 0.6259 (mmtt) REVERT: h 36 MET cc_start: 0.4977 (ppp) cc_final: 0.4237 (ppp) REVERT: m 171 MET cc_start: 0.3677 (mmp) cc_final: 0.3388 (mmp) REVERT: o 36 MET cc_start: 0.4580 (ppp) cc_final: 0.4195 (ppp) REVERT: p 171 MET cc_start: 0.5428 (mmm) cc_final: 0.5078 (mmp) REVERT: q 178 MET cc_start: 0.4247 (mmm) cc_final: 0.3902 (mmm) REVERT: y 129 ILE cc_start: 0.6711 (mm) cc_final: 0.6486 (mm) REVERT: AA 144 LYS cc_start: 0.6610 (mmtt) cc_final: 0.6291 (mmtt) REVERT: AB 173 ASN cc_start: 0.4558 (m-40) cc_final: 0.4333 (m-40) REVERT: AF 36 MET cc_start: 0.4981 (ppp) cc_final: 0.4249 (ppp) REVERT: AK 171 MET cc_start: 0.3686 (mmp) cc_final: 0.3393 (mmp) REVERT: AM 36 MET cc_start: 0.4535 (ppp) cc_final: 0.4192 (ppp) REVERT: AN 27 LYS cc_start: 0.5461 (OUTLIER) cc_final: 0.5095 (ptmm) REVERT: AN 171 MET cc_start: 0.5418 (mmm) cc_final: 0.5069 (mmp) REVERT: AO 178 MET cc_start: 0.4227 (mmm) cc_final: 0.3900 (mmm) REVERT: AR 36 MET cc_start: 0.5578 (ppp) cc_final: 0.4978 (ppp) REVERT: AT 171 MET cc_start: 0.4601 (mmm) cc_final: 0.4221 (mmm) REVERT: AW 171 MET cc_start: 0.3983 (mmp) cc_final: 0.3495 (mmp) REVERT: AX 36 MET cc_start: 0.4281 (ppp) cc_final: 0.3716 (ppp) REVERT: AY 144 LYS cc_start: 0.6630 (mmtt) cc_final: 0.6331 (mmtt) outliers start: 629 outliers final: 448 residues processed: 5652 average time/residue: 1.1533 time to fit residues: 11110.8701 Evaluate side-chains 5290 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 449 poor density : 4841 time to evaluate : 11.516 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 85 ASN Chi-restraints excluded: chain E residue 137 ASN Chi-restraints excluded: chain E residue 183 GLN Chi-restraints excluded: chain F residue 42 GLN Chi-restraints excluded: chain F residue 203 SER Chi-restraints excluded: chain A residue 177 ASP Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain B residue 19 VAL Chi-restraints excluded: chain B residue 37 GLN Chi-restraints excluded: chain B residue 43 LEU Chi-restraints excluded: chain B residue 45 GLN Chi-restraints excluded: chain B residue 133 LYS Chi-restraints excluded: chain B residue 152 LEU Chi-restraints excluded: chain B residue 193 ILE Chi-restraints excluded: chain D residue 5 ASP Chi-restraints excluded: chain D residue 19 VAL Chi-restraints excluded: chain D residue 38 GLU Chi-restraints excluded: chain D residue 85 ASN Chi-restraints excluded: chain D residue 108 LEU Chi-restraints excluded: chain D residue 136 LYS Chi-restraints excluded: chain D residue 144 LYS Chi-restraints excluded: chain D residue 196 GLN Chi-restraints excluded: chain C residue 5 ASP Chi-restraints excluded: chain C residue 40 LEU Chi-restraints excluded: chain C residue 61 LEU Chi-restraints excluded: chain C residue 125 LEU Chi-restraints excluded: chain C residue 134 THR Chi-restraints excluded: chain C residue 151 GLU Chi-restraints excluded: chain C residue 188 LEU Chi-restraints excluded: chain G residue 42 GLN Chi-restraints excluded: chain G residue 85 ASN Chi-restraints excluded: chain G residue 193 ILE Chi-restraints excluded: chain H residue 5 ASP Chi-restraints excluded: chain H residue 131 GLU Chi-restraints excluded: chain H residue 195 ASN Chi-restraints excluded: chain H residue 203 SER Chi-restraints excluded: chain I residue 10 VAL Chi-restraints excluded: chain I residue 27 LYS Chi-restraints excluded: chain I residue 93 ARG Chi-restraints excluded: chain I residue 177 ASP Chi-restraints excluded: chain I residue 188 LEU Chi-restraints excluded: chain J residue 3 LEU Chi-restraints excluded: chain J residue 19 VAL Chi-restraints excluded: chain J residue 43 LEU Chi-restraints excluded: chain J residue 133 LYS Chi-restraints excluded: chain J residue 144 LYS Chi-restraints excluded: chain J residue 152 LEU Chi-restraints excluded: chain J residue 193 ILE Chi-restraints excluded: chain K residue 5 ASP Chi-restraints excluded: chain K residue 7 LEU Chi-restraints excluded: chain K residue 19 VAL Chi-restraints excluded: chain K residue 30 GLU Chi-restraints excluded: chain K residue 38 GLU Chi-restraints excluded: chain K residue 41 VAL Chi-restraints excluded: chain K residue 58 GLU Chi-restraints excluded: chain K residue 85 ASN Chi-restraints excluded: chain K residue 108 LEU Chi-restraints excluded: chain K residue 140 GLN Chi-restraints excluded: chain K residue 188 LEU Chi-restraints excluded: chain K residue 196 GLN Chi-restraints excluded: chain L residue 5 ASP Chi-restraints excluded: chain L residue 40 LEU Chi-restraints excluded: chain L residue 151 GLU Chi-restraints excluded: chain L residue 155 THR Chi-restraints excluded: chain L residue 166 SER Chi-restraints excluded: chain L residue 188 LEU Chi-restraints excluded: chain M residue 24 ASP Chi-restraints excluded: chain M residue 37 GLN Chi-restraints excluded: chain M residue 85 ASN Chi-restraints excluded: chain M residue 94 LYS Chi-restraints excluded: chain M residue 118 LEU Chi-restraints excluded: chain M residue 176 LEU Chi-restraints excluded: chain M residue 193 ILE Chi-restraints excluded: chain N residue 5 ASP Chi-restraints excluded: chain N residue 53 GLU Chi-restraints excluded: chain O residue 152 LEU Chi-restraints excluded: chain O residue 168 PHE Chi-restraints excluded: chain O residue 177 ASP Chi-restraints excluded: chain O residue 188 LEU Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 117 ASN Chi-restraints excluded: chain P residue 149 ASN Chi-restraints excluded: chain P residue 151 GLU Chi-restraints excluded: chain P residue 152 LEU Chi-restraints excluded: chain Q residue 7 LEU Chi-restraints excluded: chain Q residue 29 LEU Chi-restraints excluded: chain Q residue 30 GLU Chi-restraints excluded: chain Q residue 38 GLU Chi-restraints excluded: chain Q residue 85 ASN Chi-restraints excluded: chain Q residue 130 SER Chi-restraints excluded: chain Q residue 144 LYS Chi-restraints excluded: chain Q residue 196 GLN Chi-restraints excluded: chain R residue 40 LEU Chi-restraints excluded: chain R residue 61 LEU Chi-restraints excluded: chain R residue 144 LYS Chi-restraints excluded: chain S residue 60 ARG Chi-restraints excluded: chain S residue 118 LEU Chi-restraints excluded: chain S residue 193 ILE Chi-restraints excluded: chain T residue 118 LEU Chi-restraints excluded: chain T residue 203 SER Chi-restraints excluded: chain U residue 28 VAL Chi-restraints excluded: chain U residue 120 ARG Chi-restraints excluded: chain U residue 152 LEU Chi-restraints excluded: chain U residue 177 ASP Chi-restraints excluded: chain V residue 5 ASP Chi-restraints excluded: chain V residue 15 LEU Chi-restraints excluded: chain V residue 19 VAL Chi-restraints excluded: chain V residue 43 LEU Chi-restraints excluded: chain V residue 45 GLN Chi-restraints excluded: chain V residue 151 GLU Chi-restraints excluded: chain V residue 193 ILE Chi-restraints excluded: chain W residue 5 ASP Chi-restraints excluded: chain W residue 9 ARG Chi-restraints excluded: chain W residue 72 GLU Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 61 LEU Chi-restraints excluded: chain X residue 126 GLU Chi-restraints excluded: chain X residue 155 THR Chi-restraints excluded: chain Y residue 85 ASN Chi-restraints excluded: chain Y residue 137 ASN Chi-restraints excluded: chain Y residue 183 GLN Chi-restraints excluded: chain Z residue 195 ASN Chi-restraints excluded: chain Z residue 203 SER Chi-restraints excluded: chain 0 residue 177 ASP Chi-restraints excluded: chain 1 residue 19 VAL Chi-restraints excluded: chain 1 residue 149 ASN Chi-restraints excluded: chain 1 residue 152 LEU Chi-restraints excluded: chain 1 residue 193 ILE Chi-restraints excluded: chain 1 residue 203 SER Chi-restraints excluded: chain 2 residue 5 ASP Chi-restraints excluded: chain 2 residue 19 VAL Chi-restraints excluded: chain 2 residue 85 ASN Chi-restraints excluded: chain 2 residue 108 LEU Chi-restraints excluded: chain 2 residue 144 LYS Chi-restraints excluded: chain 2 residue 196 GLN Chi-restraints excluded: chain 3 residue 5 ASP Chi-restraints excluded: chain 3 residue 40 LEU Chi-restraints excluded: chain 3 residue 61 LEU Chi-restraints excluded: chain 3 residue 125 LEU Chi-restraints excluded: chain 3 residue 134 THR Chi-restraints excluded: chain 3 residue 151 GLU Chi-restraints excluded: chain 3 residue 155 THR Chi-restraints excluded: chain 4 residue 42 GLN Chi-restraints excluded: chain 4 residue 45 GLN Chi-restraints excluded: chain 4 residue 85 ASN Chi-restraints excluded: chain 4 residue 176 LEU Chi-restraints excluded: chain 5 residue 5 ASP Chi-restraints excluded: chain 5 residue 195 ASN Chi-restraints excluded: chain 5 residue 203 SER Chi-restraints excluded: chain 6 residue 10 VAL Chi-restraints excluded: chain 6 residue 27 LYS Chi-restraints excluded: chain 6 residue 93 ARG Chi-restraints excluded: chain 6 residue 177 ASP Chi-restraints excluded: chain 7 residue 19 VAL Chi-restraints excluded: chain 7 residue 43 LEU Chi-restraints excluded: chain 7 residue 133 LYS Chi-restraints excluded: chain 7 residue 144 LYS Chi-restraints excluded: chain 7 residue 152 LEU Chi-restraints excluded: chain 7 residue 193 ILE Chi-restraints excluded: chain 7 residue 203 SER Chi-restraints excluded: chain 8 residue 5 ASP Chi-restraints excluded: chain 8 residue 7 LEU Chi-restraints excluded: chain 8 residue 19 VAL Chi-restraints excluded: chain 8 residue 38 GLU Chi-restraints excluded: chain 8 residue 85 ASN Chi-restraints excluded: chain 8 residue 108 LEU Chi-restraints excluded: chain 8 residue 188 LEU Chi-restraints excluded: chain 8 residue 196 GLN Chi-restraints excluded: chain 9 residue 5 ASP Chi-restraints excluded: chain 9 residue 40 LEU Chi-restraints excluded: chain 9 residue 61 LEU Chi-restraints excluded: chain 9 residue 151 GLU Chi-restraints excluded: chain 9 residue 155 THR Chi-restraints excluded: chain 9 residue 166 SER Chi-restraints excluded: chain 9 residue 188 LEU Chi-restraints excluded: chain a residue 24 ASP Chi-restraints excluded: chain a residue 37 GLN Chi-restraints excluded: chain a residue 85 ASN Chi-restraints excluded: chain a residue 94 LYS Chi-restraints excluded: chain a residue 118 LEU Chi-restraints excluded: chain a residue 176 LEU Chi-restraints excluded: chain a residue 193 ILE Chi-restraints excluded: chain b residue 5 ASP Chi-restraints excluded: chain b residue 53 GLU Chi-restraints excluded: chain c residue 177 ASP Chi-restraints excluded: chain d residue 19 VAL Chi-restraints excluded: chain d residue 117 ASN Chi-restraints excluded: chain d residue 149 ASN Chi-restraints excluded: chain d residue 152 LEU Chi-restraints excluded: chain d residue 183 GLN Chi-restraints excluded: chain e residue 7 LEU Chi-restraints excluded: chain e residue 29 LEU Chi-restraints excluded: chain e residue 30 GLU Chi-restraints excluded: chain e residue 38 GLU Chi-restraints excluded: chain e residue 72 GLU Chi-restraints excluded: chain e residue 85 ASN Chi-restraints excluded: chain e residue 130 SER Chi-restraints excluded: chain e residue 144 LYS Chi-restraints excluded: chain f residue 40 LEU Chi-restraints excluded: chain f residue 61 LEU Chi-restraints excluded: chain f residue 144 LYS Chi-restraints excluded: chain f residue 188 LEU Chi-restraints excluded: chain g residue 60 ARG Chi-restraints excluded: chain g residue 118 LEU Chi-restraints excluded: chain g residue 193 ILE Chi-restraints excluded: chain h residue 118 LEU Chi-restraints excluded: chain h residue 203 SER Chi-restraints excluded: chain i residue 28 VAL Chi-restraints excluded: chain i residue 152 LEU Chi-restraints excluded: chain i residue 177 ASP Chi-restraints excluded: chain j residue 5 ASP Chi-restraints excluded: chain j residue 15 LEU Chi-restraints excluded: chain j residue 19 VAL Chi-restraints excluded: chain j residue 43 LEU Chi-restraints excluded: chain j residue 45 GLN Chi-restraints excluded: chain j residue 151 GLU Chi-restraints excluded: chain j residue 193 ILE Chi-restraints excluded: chain k residue 5 ASP Chi-restraints excluded: chain k residue 9 ARG Chi-restraints excluded: chain k residue 72 GLU Chi-restraints excluded: chain k residue 144 LYS Chi-restraints excluded: chain l residue 40 LEU Chi-restraints excluded: chain l residue 61 LEU Chi-restraints excluded: chain l residue 125 LEU Chi-restraints excluded: chain l residue 126 GLU Chi-restraints excluded: chain l residue 155 THR Chi-restraints excluded: chain l residue 188 LEU Chi-restraints excluded: chain m residue 85 ASN Chi-restraints excluded: chain m residue 137 ASN Chi-restraints excluded: chain m residue 183 GLN Chi-restraints excluded: chain n residue 195 ASN Chi-restraints excluded: chain n residue 203 SER Chi-restraints excluded: chain o residue 177 ASP Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 43 LEU Chi-restraints excluded: chain p residue 133 LYS Chi-restraints excluded: chain p residue 149 ASN Chi-restraints excluded: chain p residue 152 LEU Chi-restraints excluded: chain p residue 193 ILE Chi-restraints excluded: chain p residue 203 SER Chi-restraints excluded: chain q residue 5 ASP Chi-restraints excluded: chain q residue 19 VAL Chi-restraints excluded: chain q residue 85 ASN Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain q residue 144 LYS Chi-restraints excluded: chain r residue 5 ASP Chi-restraints excluded: chain r residue 40 LEU Chi-restraints excluded: chain r residue 61 LEU Chi-restraints excluded: chain r residue 125 LEU Chi-restraints excluded: chain r residue 134 THR Chi-restraints excluded: chain r residue 151 GLU Chi-restraints excluded: chain r residue 155 THR Chi-restraints excluded: chain s residue 42 GLN Chi-restraints excluded: chain s residue 85 ASN Chi-restraints excluded: chain s residue 176 LEU Chi-restraints excluded: chain t residue 5 ASP Chi-restraints excluded: chain t residue 195 ASN Chi-restraints excluded: chain t residue 203 SER Chi-restraints excluded: chain u residue 10 VAL Chi-restraints excluded: chain u residue 177 ASP Chi-restraints excluded: chain v residue 19 VAL Chi-restraints excluded: chain v residue 43 LEU Chi-restraints excluded: chain v residue 133 LYS Chi-restraints excluded: chain v residue 144 LYS Chi-restraints excluded: chain v residue 152 LEU Chi-restraints excluded: chain v residue 193 ILE Chi-restraints excluded: chain v residue 203 SER Chi-restraints excluded: chain w residue 5 ASP Chi-restraints excluded: chain w residue 7 LEU Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 38 GLU Chi-restraints excluded: chain w residue 85 ASN Chi-restraints excluded: chain w residue 108 LEU Chi-restraints excluded: chain w residue 188 LEU Chi-restraints excluded: chain w residue 196 GLN Chi-restraints excluded: chain x residue 5 ASP Chi-restraints excluded: chain x residue 40 LEU Chi-restraints excluded: chain x residue 61 LEU Chi-restraints excluded: chain x residue 151 GLU Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 166 SER Chi-restraints excluded: chain x residue 188 LEU Chi-restraints excluded: chain y residue 24 ASP Chi-restraints excluded: chain y residue 37 GLN Chi-restraints excluded: chain y residue 85 ASN Chi-restraints excluded: chain y residue 94 LYS Chi-restraints excluded: chain y residue 118 LEU Chi-restraints excluded: chain y residue 176 LEU Chi-restraints excluded: chain y residue 193 ILE Chi-restraints excluded: chain z residue 5 ASP Chi-restraints excluded: chain z residue 53 GLU Chi-restraints excluded: chain AA residue 177 ASP Chi-restraints excluded: chain AB residue 19 VAL Chi-restraints excluded: chain AB residue 117 ASN Chi-restraints excluded: chain AB residue 149 ASN Chi-restraints excluded: chain AB residue 152 LEU Chi-restraints excluded: chain AB residue 183 GLN Chi-restraints excluded: chain AC residue 7 LEU Chi-restraints excluded: chain AC residue 29 LEU Chi-restraints excluded: chain AC residue 30 GLU Chi-restraints excluded: chain AC residue 38 GLU Chi-restraints excluded: chain AC residue 72 GLU Chi-restraints excluded: chain AC residue 85 ASN Chi-restraints excluded: chain AC residue 130 SER Chi-restraints excluded: chain AC residue 144 LYS Chi-restraints excluded: chain AC residue 196 GLN Chi-restraints excluded: chain AD residue 40 LEU Chi-restraints excluded: chain AD residue 61 LEU Chi-restraints excluded: chain AD residue 144 LYS Chi-restraints excluded: chain AD residue 188 LEU Chi-restraints excluded: chain AE residue 60 ARG Chi-restraints excluded: chain AE residue 118 LEU Chi-restraints excluded: chain AE residue 193 ILE Chi-restraints excluded: chain AF residue 118 LEU Chi-restraints excluded: chain AF residue 203 SER Chi-restraints excluded: chain AG residue 28 VAL Chi-restraints excluded: chain AG residue 152 LEU Chi-restraints excluded: chain AG residue 177 ASP Chi-restraints excluded: chain AH residue 5 ASP Chi-restraints excluded: chain AH residue 15 LEU Chi-restraints excluded: chain AH residue 19 VAL Chi-restraints excluded: chain AH residue 45 GLN Chi-restraints excluded: chain AH residue 151 GLU Chi-restraints excluded: chain AH residue 193 ILE Chi-restraints excluded: chain AI residue 5 ASP Chi-restraints excluded: chain AI residue 9 ARG Chi-restraints excluded: chain AI residue 72 GLU Chi-restraints excluded: chain AI residue 144 LYS Chi-restraints excluded: chain AJ residue 40 LEU Chi-restraints excluded: chain AJ residue 61 LEU Chi-restraints excluded: chain AJ residue 125 LEU Chi-restraints excluded: chain AJ residue 126 GLU Chi-restraints excluded: chain AJ residue 155 THR Chi-restraints excluded: chain AJ residue 188 LEU Chi-restraints excluded: chain AK residue 85 ASN Chi-restraints excluded: chain AK residue 137 ASN Chi-restraints excluded: chain AK residue 183 GLN Chi-restraints excluded: chain AL residue 195 ASN Chi-restraints excluded: chain AM residue 177 ASP Chi-restraints excluded: chain AN residue 19 VAL Chi-restraints excluded: chain AN residue 27 LYS Chi-restraints excluded: chain AN residue 43 LEU Chi-restraints excluded: chain AN residue 117 ASN Chi-restraints excluded: chain AN residue 149 ASN Chi-restraints excluded: chain AN residue 152 LEU Chi-restraints excluded: chain AN residue 193 ILE Chi-restraints excluded: chain AN residue 203 SER Chi-restraints excluded: chain AO residue 5 ASP Chi-restraints excluded: chain AO residue 19 VAL Chi-restraints excluded: chain AO residue 85 ASN Chi-restraints excluded: chain AO residue 108 LEU Chi-restraints excluded: chain AO residue 144 LYS Chi-restraints excluded: chain AP residue 5 ASP Chi-restraints excluded: chain AP residue 40 LEU Chi-restraints excluded: chain AP residue 61 LEU Chi-restraints excluded: chain AP residue 125 LEU Chi-restraints excluded: chain AP residue 134 THR Chi-restraints excluded: chain AP residue 151 GLU Chi-restraints excluded: chain AP residue 155 THR Chi-restraints excluded: chain AQ residue 42 GLN Chi-restraints excluded: chain AQ residue 85 ASN Chi-restraints excluded: chain AQ residue 176 LEU Chi-restraints excluded: chain AR residue 5 ASP Chi-restraints excluded: chain AR residue 195 ASN Chi-restraints excluded: chain AR residue 203 SER Chi-restraints excluded: chain AS residue 27 LYS Chi-restraints excluded: chain AS residue 93 ARG Chi-restraints excluded: chain AS residue 177 ASP Chi-restraints excluded: chain AT residue 19 VAL Chi-restraints excluded: chain AT residue 43 LEU Chi-restraints excluded: chain AT residue 133 LYS Chi-restraints excluded: chain AT residue 152 LEU Chi-restraints excluded: chain AT residue 193 ILE Chi-restraints excluded: chain AT residue 203 SER Chi-restraints excluded: chain AU residue 5 ASP Chi-restraints excluded: chain AU residue 7 LEU Chi-restraints excluded: chain AU residue 19 VAL Chi-restraints excluded: chain AU residue 30 GLU Chi-restraints excluded: chain AU residue 38 GLU Chi-restraints excluded: chain AU residue 85 ASN Chi-restraints excluded: chain AU residue 108 LEU Chi-restraints excluded: chain AU residue 188 LEU Chi-restraints excluded: chain AU residue 196 GLN Chi-restraints excluded: chain AV residue 5 ASP Chi-restraints excluded: chain AV residue 20 SER Chi-restraints excluded: chain AV residue 40 LEU Chi-restraints excluded: chain AV residue 61 LEU Chi-restraints excluded: chain AV residue 151 GLU Chi-restraints excluded: chain AV residue 155 THR Chi-restraints excluded: chain AV residue 166 SER Chi-restraints excluded: chain AV residue 188 LEU Chi-restraints excluded: chain AW residue 37 GLN Chi-restraints excluded: chain AW residue 45 GLN Chi-restraints excluded: chain AW residue 176 LEU Chi-restraints excluded: chain AW residue 193 ILE Chi-restraints excluded: chain AX residue 5 ASP Chi-restraints excluded: chain AX residue 118 LEU Chi-restraints excluded: chain AY residue 168 PHE Chi-restraints excluded: chain AY residue 177 ASP Chi-restraints excluded: chain AZ residue 19 VAL Chi-restraints excluded: chain AZ residue 45 GLN Chi-restraints excluded: chain AZ residue 117 ASN Chi-restraints excluded: chain AZ residue 149 ASN Chi-restraints excluded: chain AZ residue 152 LEU Chi-restraints excluded: chain AZ residue 183 GLN Chi-restraints excluded: chain AZ residue 193 ILE Chi-restraints excluded: chain AZ residue 197 PHE Chi-restraints excluded: chain AZ residue 203 SER Chi-restraints excluded: chain A0 residue 7 LEU Chi-restraints excluded: chain A0 residue 29 LEU Chi-restraints excluded: chain A0 residue 30 GLU Chi-restraints excluded: chain A0 residue 38 GLU Chi-restraints excluded: chain A0 residue 72 GLU Chi-restraints excluded: chain A0 residue 85 ASN Chi-restraints excluded: chain A0 residue 96 SER Chi-restraints excluded: chain A0 residue 144 LYS Chi-restraints excluded: chain A1 residue 40 LEU Chi-restraints excluded: chain A1 residue 61 LEU Chi-restraints excluded: chain A1 residue 144 LYS Chi-restraints excluded: chain A1 residue 166 SER Chi-restraints excluded: chain A2 residue 30 GLU Chi-restraints excluded: chain A2 residue 85 ASN Chi-restraints excluded: chain A2 residue 140 GLN Chi-restraints excluded: chain A2 residue 193 ILE Chi-restraints excluded: chain A2 residue 194 GLU Chi-restraints excluded: chain A3 residue 118 LEU Chi-restraints excluded: chain A3 residue 203 SER Chi-restraints excluded: chain A4 residue 28 VAL Chi-restraints excluded: chain A4 residue 37 GLN Chi-restraints excluded: chain A4 residue 93 ARG Chi-restraints excluded: chain A4 residue 152 LEU Chi-restraints excluded: chain A4 residue 177 ASP Chi-restraints excluded: chain A5 residue 19 VAL Chi-restraints excluded: chain A5 residue 45 GLN Chi-restraints excluded: chain A5 residue 162 SER Chi-restraints excluded: chain A5 residue 193 ILE Chi-restraints excluded: chain A6 residue 5 ASP Chi-restraints excluded: chain A6 residue 38 GLU Chi-restraints excluded: chain A6 residue 58 GLU Chi-restraints excluded: chain A6 residue 85 ASN Chi-restraints excluded: chain A6 residue 144 LYS Chi-restraints excluded: chain A6 residue 196 GLN Chi-restraints excluded: chain A7 residue 20 SER Chi-restraints excluded: chain A7 residue 40 LEU Chi-restraints excluded: chain A7 residue 49 ARG Chi-restraints excluded: chain A7 residue 61 LEU Chi-restraints excluded: chain A7 residue 126 GLU Chi-restraints excluded: chain A7 residue 155 THR Chi-restraints excluded: chain A7 residue 188 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2016 random chunks: chunk 1202 optimal weight: 4.9990 chunk 775 optimal weight: 9.9990 chunk 1160 optimal weight: 0.9980 chunk 585 optimal weight: 0.9980 chunk 381 optimal weight: 2.9990 chunk 376 optimal weight: 2.9990 chunk 1235 optimal weight: 4.9990 chunk 1323 optimal weight: 20.0000 chunk 960 optimal weight: 6.9990 chunk 181 optimal weight: 0.9990 chunk 1527 optimal weight: 0.0020 overall best weight: 1.1992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 111 GLN D 196 GLN ** D 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 45 GLN ** G 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 107 GLN ** L 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 183 GLN ** M 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 111 GLN ** M 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 66 GLN ** N 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 196 GLN ** P 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 173 ASN ** P 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 149 ASN R 153 GLN ** S 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 153 GLN ** V 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 196 GLN ** X 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 81 ASN 1 37 GLN ** 1 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 196 GLN ** 2 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 45 GLN ** 4 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 107 GLN 8 196 GLN ** 9 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 111 GLN ** a 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 66 GLN ** b 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 196 GLN ** f 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 149 ASN f 153 GLN ** g 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 153 GLN ** j 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 196 GLN ** l 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 81 ASN p 37 GLN ** p 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 105 GLN ** t 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 137 ASN ** t 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 107 GLN w 196 GLN ** x 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 111 GLN ** y 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 66 GLN ** z 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 149 ASN AD 153 GLN ** AE 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AH 111 GLN ** AH 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AH 153 GLN ** AH 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 196 GLN ** AJ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 81 ASN ** AN 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AN 37 GLN ** AN 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 81 ASN AU 107 GLN AU 196 GLN ** AV 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 140 GLN ** AW 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 45 GLN ** AZ 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 137 ASN ** A1 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 59 GLN ** A2 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 48 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5269 moved from start: 0.9806 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 158992 Z= 0.256 Angle : 1.021 18.486 213440 Z= 0.532 Chirality : 0.047 0.409 24752 Planarity : 0.004 0.089 28560 Dihedral : 6.777 179.975 22192 Min Nonbonded Distance : 2.009 Molprobity Statistics. All-atom Clashscore : 30.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.59 % Favored : 98.41 % Rotamer: Outliers : 3.53 % Allowed : 34.78 % Favored : 61.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.46 (0.06), residues: 20384 helix: 1.91 (0.04), residues: 18896 sheet: None (None), residues: 0 loop : -1.97 (0.13), residues: 1488 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRPA4 71 PHE 0.063 0.002 PHE l 197 TYR 0.051 0.003 TYRAU 104 ARG 0.021 0.001 ARGAN 112 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 40768 Ramachandran restraints generated. 20384 Oldfield, 0 Emsley, 20384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 40768 Ramachandran restraints generated. 20384 Oldfield, 0 Emsley, 20384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5699 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 567 poor density : 5132 time to evaluate : 11.562 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 136 LYS cc_start: 0.5241 (OUTLIER) cc_final: 0.4973 (ptmm) REVERT: G 50 THR cc_start: 0.5008 (p) cc_final: 0.4737 (p) REVERT: J 129 ILE cc_start: 0.6782 (mm) cc_final: 0.6537 (mm) REVERT: N 36 MET cc_start: 0.4502 (ppp) cc_final: 0.3790 (ppp) REVERT: O 10 VAL cc_start: 0.6950 (m) cc_final: 0.6542 (t) REVERT: O 121 ASN cc_start: 0.5297 (p0) cc_final: 0.4936 (p0) REVERT: Q 138 MET cc_start: 0.4848 (tmm) cc_final: 0.4511 (tmm) REVERT: T 36 MET cc_start: 0.5085 (ppp) cc_final: 0.4642 (ppp) REVERT: 0 36 MET cc_start: 0.4403 (ppp) cc_final: 0.4154 (ppp) REVERT: 2 50 THR cc_start: 0.5980 (p) cc_final: 0.5561 (t) REVERT: 2 178 MET cc_start: 0.4558 (mmm) cc_final: 0.4281 (mmm) REVERT: 6 121 ASN cc_start: 0.5358 (p0) cc_final: 0.4338 (p0) REVERT: 7 172 GLU cc_start: 0.5564 (pp20) cc_final: 0.5113 (pp20) REVERT: b 36 MET cc_start: 0.4516 (ppp) cc_final: 0.3816 (ppp) REVERT: h 36 MET cc_start: 0.5088 (ppp) cc_final: 0.4665 (ppp) REVERT: q 50 THR cc_start: 0.6008 (p) cc_final: 0.5569 (t) REVERT: q 178 MET cc_start: 0.4435 (mmm) cc_final: 0.4202 (mmm) REVERT: s 50 THR cc_start: 0.5008 (p) cc_final: 0.4691 (p) REVERT: z 36 MET cc_start: 0.4481 (ppp) cc_final: 0.3831 (ppp) REVERT: AF 36 MET cc_start: 0.5089 (ppp) cc_final: 0.4656 (ppp) REVERT: AH 122 LEU cc_start: 0.6733 (mt) cc_final: 0.6456 (mt) REVERT: AM 36 MET cc_start: 0.4263 (ppp) cc_final: 0.4027 (ppp) REVERT: AO 50 THR cc_start: 0.6030 (p) cc_final: 0.5575 (t) REVERT: AO 178 MET cc_start: 0.4432 (mmm) cc_final: 0.4200 (mmm) REVERT: AR 33 VAL cc_start: 0.5604 (m) cc_final: 0.5285 (m) REVERT: AR 36 MET cc_start: 0.5536 (ppp) cc_final: 0.4979 (ppp) REVERT: AS 121 ASN cc_start: 0.5334 (p0) cc_final: 0.4340 (p0) REVERT: AX 36 MET cc_start: 0.4060 (ppp) cc_final: 0.3562 (ppp) REVERT: A0 138 MET cc_start: 0.4608 (tmm) cc_final: 0.4014 (tmm) outliers start: 567 outliers final: 421 residues processed: 5364 average time/residue: 1.1751 time to fit residues: 10804.5234 Evaluate side-chains 5219 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 422 poor density : 4797 time to evaluate : 11.561 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 85 ASN Chi-restraints excluded: chain E residue 137 ASN Chi-restraints excluded: chain E residue 183 GLN Chi-restraints excluded: chain E residue 191 PHE Chi-restraints excluded: chain F residue 203 SER Chi-restraints excluded: chain A residue 177 ASP Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain B residue 19 VAL Chi-restraints excluded: chain B residue 43 LEU Chi-restraints excluded: chain B residue 45 GLN Chi-restraints excluded: chain B residue 133 LYS Chi-restraints excluded: chain B residue 149 ASN Chi-restraints excluded: chain B residue 152 LEU Chi-restraints excluded: chain D residue 5 ASP Chi-restraints excluded: chain D residue 19 VAL Chi-restraints excluded: chain D residue 85 ASN Chi-restraints excluded: chain D residue 108 LEU Chi-restraints excluded: chain D residue 136 LYS Chi-restraints excluded: chain D residue 196 GLN Chi-restraints excluded: chain C residue 5 ASP Chi-restraints excluded: chain C residue 20 SER Chi-restraints excluded: chain C residue 40 LEU Chi-restraints excluded: chain C residue 61 LEU Chi-restraints excluded: chain C residue 125 LEU Chi-restraints excluded: chain C residue 155 THR Chi-restraints excluded: chain G residue 42 GLN Chi-restraints excluded: chain G residue 45 GLN Chi-restraints excluded: chain G residue 86 LEU Chi-restraints excluded: chain G residue 126 GLU Chi-restraints excluded: chain G residue 137 ASN Chi-restraints excluded: chain G residue 193 ILE Chi-restraints excluded: chain H residue 5 ASP Chi-restraints excluded: chain H residue 131 GLU Chi-restraints excluded: chain H residue 165 THR Chi-restraints excluded: chain H residue 195 ASN Chi-restraints excluded: chain H residue 203 SER Chi-restraints excluded: chain I residue 10 VAL Chi-restraints excluded: chain I residue 172 GLU Chi-restraints excluded: chain I residue 177 ASP Chi-restraints excluded: chain I residue 188 LEU Chi-restraints excluded: chain J residue 3 LEU Chi-restraints excluded: chain J residue 19 VAL Chi-restraints excluded: chain J residue 43 LEU Chi-restraints excluded: chain J residue 133 LYS Chi-restraints excluded: chain J residue 144 LYS Chi-restraints excluded: chain J residue 152 LEU Chi-restraints excluded: chain J residue 193 ILE Chi-restraints excluded: chain K residue 5 ASP Chi-restraints excluded: chain K residue 7 LEU Chi-restraints excluded: chain K residue 30 GLU Chi-restraints excluded: chain K residue 38 GLU Chi-restraints excluded: chain K residue 58 GLU Chi-restraints excluded: chain K residue 85 ASN Chi-restraints excluded: chain K residue 108 LEU Chi-restraints excluded: chain K residue 140 GLN Chi-restraints excluded: chain K residue 188 LEU Chi-restraints excluded: chain L residue 5 ASP Chi-restraints excluded: chain L residue 40 LEU Chi-restraints excluded: chain L residue 61 LEU Chi-restraints excluded: chain L residue 144 LYS Chi-restraints excluded: chain L residue 151 GLU Chi-restraints excluded: chain L residue 155 THR Chi-restraints excluded: chain L residue 188 LEU Chi-restraints excluded: chain M residue 85 ASN Chi-restraints excluded: chain M residue 94 LYS Chi-restraints excluded: chain M residue 137 ASN Chi-restraints excluded: chain M residue 176 LEU Chi-restraints excluded: chain M residue 193 ILE Chi-restraints excluded: chain N residue 5 ASP Chi-restraints excluded: chain N residue 53 GLU Chi-restraints excluded: chain O residue 152 LEU Chi-restraints excluded: chain O residue 177 ASP Chi-restraints excluded: chain O residue 188 LEU Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 117 ASN Chi-restraints excluded: chain P residue 149 ASN Chi-restraints excluded: chain P residue 152 LEU Chi-restraints excluded: chain Q residue 7 LEU Chi-restraints excluded: chain Q residue 30 GLU Chi-restraints excluded: chain Q residue 38 GLU Chi-restraints excluded: chain Q residue 85 ASN Chi-restraints excluded: chain R residue 40 LEU Chi-restraints excluded: chain R residue 61 LEU Chi-restraints excluded: chain R residue 144 LYS Chi-restraints excluded: chain S residue 60 ARG Chi-restraints excluded: chain S residue 85 ASN Chi-restraints excluded: chain S residue 118 LEU Chi-restraints excluded: chain S residue 138 MET Chi-restraints excluded: chain S residue 140 GLN Chi-restraints excluded: chain S residue 193 ILE Chi-restraints excluded: chain T residue 118 LEU Chi-restraints excluded: chain T residue 203 SER Chi-restraints excluded: chain U residue 28 VAL Chi-restraints excluded: chain U residue 120 ARG Chi-restraints excluded: chain U residue 152 LEU Chi-restraints excluded: chain U residue 177 ASP Chi-restraints excluded: chain V residue 5 ASP Chi-restraints excluded: chain V residue 15 LEU Chi-restraints excluded: chain V residue 19 VAL Chi-restraints excluded: chain V residue 43 LEU Chi-restraints excluded: chain V residue 45 GLN Chi-restraints excluded: chain V residue 151 GLU Chi-restraints excluded: chain V residue 153 GLN Chi-restraints excluded: chain V residue 193 ILE Chi-restraints excluded: chain W residue 5 ASP Chi-restraints excluded: chain W residue 72 GLU Chi-restraints excluded: chain W residue 196 GLN Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 61 LEU Chi-restraints excluded: chain X residue 155 THR Chi-restraints excluded: chain Y residue 85 ASN Chi-restraints excluded: chain Y residue 137 ASN Chi-restraints excluded: chain Y residue 183 GLN Chi-restraints excluded: chain Y residue 197 PHE Chi-restraints excluded: chain Z residue 195 ASN Chi-restraints excluded: chain Z residue 203 SER Chi-restraints excluded: chain 0 residue 177 ASP Chi-restraints excluded: chain 1 residue 19 VAL Chi-restraints excluded: chain 1 residue 43 LEU Chi-restraints excluded: chain 1 residue 149 ASN Chi-restraints excluded: chain 1 residue 152 LEU Chi-restraints excluded: chain 1 residue 203 SER Chi-restraints excluded: chain 2 residue 5 ASP Chi-restraints excluded: chain 2 residue 19 VAL Chi-restraints excluded: chain 2 residue 38 GLU Chi-restraints excluded: chain 2 residue 85 ASN Chi-restraints excluded: chain 2 residue 108 LEU Chi-restraints excluded: chain 2 residue 196 GLN Chi-restraints excluded: chain 3 residue 5 ASP Chi-restraints excluded: chain 3 residue 40 LEU Chi-restraints excluded: chain 3 residue 61 LEU Chi-restraints excluded: chain 3 residue 125 LEU Chi-restraints excluded: chain 3 residue 126 GLU Chi-restraints excluded: chain 3 residue 151 GLU Chi-restraints excluded: chain 3 residue 155 THR Chi-restraints excluded: chain 3 residue 188 LEU Chi-restraints excluded: chain 4 residue 42 GLN Chi-restraints excluded: chain 4 residue 45 GLN Chi-restraints excluded: chain 4 residue 126 GLU Chi-restraints excluded: chain 4 residue 137 ASN Chi-restraints excluded: chain 5 residue 5 ASP Chi-restraints excluded: chain 5 residue 195 ASN Chi-restraints excluded: chain 6 residue 177 ASP Chi-restraints excluded: chain 7 residue 5 ASP Chi-restraints excluded: chain 7 residue 19 VAL Chi-restraints excluded: chain 7 residue 43 LEU Chi-restraints excluded: chain 7 residue 133 LYS Chi-restraints excluded: chain 7 residue 144 LYS Chi-restraints excluded: chain 7 residue 152 LEU Chi-restraints excluded: chain 7 residue 193 ILE Chi-restraints excluded: chain 7 residue 203 SER Chi-restraints excluded: chain 8 residue 5 ASP Chi-restraints excluded: chain 8 residue 7 LEU Chi-restraints excluded: chain 8 residue 30 GLU Chi-restraints excluded: chain 8 residue 38 GLU Chi-restraints excluded: chain 8 residue 85 ASN Chi-restraints excluded: chain 8 residue 188 LEU Chi-restraints excluded: chain 8 residue 196 GLN Chi-restraints excluded: chain 8 residue 197 PHE Chi-restraints excluded: chain 9 residue 5 ASP Chi-restraints excluded: chain 9 residue 40 LEU Chi-restraints excluded: chain 9 residue 144 LYS Chi-restraints excluded: chain 9 residue 151 GLU Chi-restraints excluded: chain 9 residue 155 THR Chi-restraints excluded: chain 9 residue 188 LEU Chi-restraints excluded: chain a residue 85 ASN Chi-restraints excluded: chain a residue 94 LYS Chi-restraints excluded: chain a residue 137 ASN Chi-restraints excluded: chain a residue 176 LEU Chi-restraints excluded: chain b residue 5 ASP Chi-restraints excluded: chain b residue 53 GLU Chi-restraints excluded: chain b residue 203 SER Chi-restraints excluded: chain c residue 177 ASP Chi-restraints excluded: chain d residue 19 VAL Chi-restraints excluded: chain d residue 117 ASN Chi-restraints excluded: chain d residue 149 ASN Chi-restraints excluded: chain d residue 152 LEU Chi-restraints excluded: chain d residue 183 GLN Chi-restraints excluded: chain e residue 7 LEU Chi-restraints excluded: chain e residue 30 GLU Chi-restraints excluded: chain e residue 38 GLU Chi-restraints excluded: chain e residue 72 GLU Chi-restraints excluded: chain e residue 85 ASN Chi-restraints excluded: chain e residue 196 GLN Chi-restraints excluded: chain f residue 40 LEU Chi-restraints excluded: chain f residue 61 LEU Chi-restraints excluded: chain f residue 144 LYS Chi-restraints excluded: chain f residue 188 LEU Chi-restraints excluded: chain g residue 60 ARG Chi-restraints excluded: chain g residue 85 ASN Chi-restraints excluded: chain g residue 118 LEU Chi-restraints excluded: chain g residue 138 MET Chi-restraints excluded: chain g residue 140 GLN Chi-restraints excluded: chain g residue 193 ILE Chi-restraints excluded: chain h residue 118 LEU Chi-restraints excluded: chain h residue 203 SER Chi-restraints excluded: chain i residue 28 VAL Chi-restraints excluded: chain i residue 152 LEU Chi-restraints excluded: chain i residue 177 ASP Chi-restraints excluded: chain j residue 5 ASP Chi-restraints excluded: chain j residue 15 LEU Chi-restraints excluded: chain j residue 19 VAL Chi-restraints excluded: chain j residue 43 LEU Chi-restraints excluded: chain j residue 45 GLN Chi-restraints excluded: chain j residue 151 GLU Chi-restraints excluded: chain j residue 193 ILE Chi-restraints excluded: chain k residue 5 ASP Chi-restraints excluded: chain k residue 72 GLU Chi-restraints excluded: chain k residue 196 GLN Chi-restraints excluded: chain l residue 40 LEU Chi-restraints excluded: chain l residue 61 LEU Chi-restraints excluded: chain l residue 126 GLU Chi-restraints excluded: chain l residue 155 THR Chi-restraints excluded: chain l residue 188 LEU Chi-restraints excluded: chain m residue 85 ASN Chi-restraints excluded: chain m residue 137 ASN Chi-restraints excluded: chain m residue 183 GLN Chi-restraints excluded: chain m residue 197 PHE Chi-restraints excluded: chain n residue 195 ASN Chi-restraints excluded: chain n residue 203 SER Chi-restraints excluded: chain o residue 177 ASP Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 43 LEU Chi-restraints excluded: chain p residue 133 LYS Chi-restraints excluded: chain p residue 149 ASN Chi-restraints excluded: chain p residue 152 LEU Chi-restraints excluded: chain p residue 203 SER Chi-restraints excluded: chain q residue 5 ASP Chi-restraints excluded: chain q residue 19 VAL Chi-restraints excluded: chain q residue 38 GLU Chi-restraints excluded: chain q residue 85 ASN Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 5 ASP Chi-restraints excluded: chain r residue 40 LEU Chi-restraints excluded: chain r residue 61 LEU Chi-restraints excluded: chain r residue 125 LEU Chi-restraints excluded: chain r residue 126 GLU Chi-restraints excluded: chain r residue 151 GLU Chi-restraints excluded: chain r residue 155 THR Chi-restraints excluded: chain r residue 188 LEU Chi-restraints excluded: chain s residue 42 GLN Chi-restraints excluded: chain s residue 126 GLU Chi-restraints excluded: chain s residue 137 ASN Chi-restraints excluded: chain t residue 5 ASP Chi-restraints excluded: chain t residue 195 ASN Chi-restraints excluded: chain u residue 177 ASP Chi-restraints excluded: chain v residue 5 ASP Chi-restraints excluded: chain v residue 19 VAL Chi-restraints excluded: chain v residue 43 LEU Chi-restraints excluded: chain v residue 133 LYS Chi-restraints excluded: chain v residue 144 LYS Chi-restraints excluded: chain v residue 152 LEU Chi-restraints excluded: chain v residue 174 LYS Chi-restraints excluded: chain v residue 193 ILE Chi-restraints excluded: chain v residue 203 SER Chi-restraints excluded: chain w residue 5 ASP Chi-restraints excluded: chain w residue 7 LEU Chi-restraints excluded: chain w residue 30 GLU Chi-restraints excluded: chain w residue 38 GLU Chi-restraints excluded: chain w residue 85 ASN Chi-restraints excluded: chain w residue 188 LEU Chi-restraints excluded: chain w residue 196 GLN Chi-restraints excluded: chain w residue 197 PHE Chi-restraints excluded: chain x residue 5 ASP Chi-restraints excluded: chain x residue 40 LEU Chi-restraints excluded: chain x residue 144 LYS Chi-restraints excluded: chain x residue 151 GLU Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 188 LEU Chi-restraints excluded: chain x residue 200 LEU Chi-restraints excluded: chain y residue 85 ASN Chi-restraints excluded: chain y residue 94 LYS Chi-restraints excluded: chain y residue 137 ASN Chi-restraints excluded: chain y residue 176 LEU Chi-restraints excluded: chain z residue 5 ASP Chi-restraints excluded: chain z residue 53 GLU Chi-restraints excluded: chain z residue 203 SER Chi-restraints excluded: chain AA residue 177 ASP Chi-restraints excluded: chain AB residue 19 VAL Chi-restraints excluded: chain AB residue 117 ASN Chi-restraints excluded: chain AB residue 149 ASN Chi-restraints excluded: chain AB residue 152 LEU Chi-restraints excluded: chain AB residue 183 GLN Chi-restraints excluded: chain AC residue 7 LEU Chi-restraints excluded: chain AC residue 30 GLU Chi-restraints excluded: chain AC residue 38 GLU Chi-restraints excluded: chain AC residue 72 GLU Chi-restraints excluded: chain AC residue 85 ASN Chi-restraints excluded: chain AC residue 196 GLN Chi-restraints excluded: chain AD residue 40 LEU Chi-restraints excluded: chain AD residue 61 LEU Chi-restraints excluded: chain AD residue 144 LYS Chi-restraints excluded: chain AD residue 188 LEU Chi-restraints excluded: chain AE residue 60 ARG Chi-restraints excluded: chain AE residue 85 ASN Chi-restraints excluded: chain AE residue 118 LEU Chi-restraints excluded: chain AE residue 138 MET Chi-restraints excluded: chain AE residue 140 GLN Chi-restraints excluded: chain AE residue 193 ILE Chi-restraints excluded: chain AF residue 118 LEU Chi-restraints excluded: chain AF residue 203 SER Chi-restraints excluded: chain AG residue 28 VAL Chi-restraints excluded: chain AG residue 152 LEU Chi-restraints excluded: chain AG residue 177 ASP Chi-restraints excluded: chain AH residue 5 ASP Chi-restraints excluded: chain AH residue 15 LEU Chi-restraints excluded: chain AH residue 19 VAL Chi-restraints excluded: chain AH residue 43 LEU Chi-restraints excluded: chain AH residue 45 GLN Chi-restraints excluded: chain AH residue 151 GLU Chi-restraints excluded: chain AH residue 153 GLN Chi-restraints excluded: chain AH residue 193 ILE Chi-restraints excluded: chain AI residue 5 ASP Chi-restraints excluded: chain AI residue 72 GLU Chi-restraints excluded: chain AI residue 196 GLN Chi-restraints excluded: chain AJ residue 40 LEU Chi-restraints excluded: chain AJ residue 61 LEU Chi-restraints excluded: chain AJ residue 126 GLU Chi-restraints excluded: chain AJ residue 155 THR Chi-restraints excluded: chain AJ residue 188 LEU Chi-restraints excluded: chain AK residue 85 ASN Chi-restraints excluded: chain AK residue 137 ASN Chi-restraints excluded: chain AK residue 183 GLN Chi-restraints excluded: chain AK residue 197 PHE Chi-restraints excluded: chain AL residue 195 ASN Chi-restraints excluded: chain AM residue 177 ASP Chi-restraints excluded: chain AN residue 19 VAL Chi-restraints excluded: chain AN residue 117 ASN Chi-restraints excluded: chain AN residue 152 LEU Chi-restraints excluded: chain AN residue 203 SER Chi-restraints excluded: chain AO residue 5 ASP Chi-restraints excluded: chain AO residue 19 VAL Chi-restraints excluded: chain AO residue 38 GLU Chi-restraints excluded: chain AO residue 85 ASN Chi-restraints excluded: chain AO residue 108 LEU Chi-restraints excluded: chain AP residue 5 ASP Chi-restraints excluded: chain AP residue 40 LEU Chi-restraints excluded: chain AP residue 61 LEU Chi-restraints excluded: chain AP residue 125 LEU Chi-restraints excluded: chain AP residue 126 GLU Chi-restraints excluded: chain AP residue 151 GLU Chi-restraints excluded: chain AP residue 155 THR Chi-restraints excluded: chain AP residue 188 LEU Chi-restraints excluded: chain AQ residue 42 GLN Chi-restraints excluded: chain AR residue 5 ASP Chi-restraints excluded: chain AR residue 42 GLN Chi-restraints excluded: chain AR residue 195 ASN Chi-restraints excluded: chain AS residue 10 VAL Chi-restraints excluded: chain AS residue 93 ARG Chi-restraints excluded: chain AS residue 177 ASP Chi-restraints excluded: chain AT residue 19 VAL Chi-restraints excluded: chain AT residue 43 LEU Chi-restraints excluded: chain AT residue 133 LYS Chi-restraints excluded: chain AT residue 152 LEU Chi-restraints excluded: chain AT residue 193 ILE Chi-restraints excluded: chain AT residue 203 SER Chi-restraints excluded: chain AU residue 5 ASP Chi-restraints excluded: chain AU residue 7 LEU Chi-restraints excluded: chain AU residue 19 VAL Chi-restraints excluded: chain AU residue 38 GLU Chi-restraints excluded: chain AU residue 85 ASN Chi-restraints excluded: chain AU residue 108 LEU Chi-restraints excluded: chain AU residue 121 ASN Chi-restraints excluded: chain AU residue 188 LEU Chi-restraints excluded: chain AU residue 196 GLN Chi-restraints excluded: chain AU residue 197 PHE Chi-restraints excluded: chain AV residue 5 ASP Chi-restraints excluded: chain AV residue 40 LEU Chi-restraints excluded: chain AV residue 144 LYS Chi-restraints excluded: chain AV residue 151 GLU Chi-restraints excluded: chain AV residue 155 THR Chi-restraints excluded: chain AV residue 188 LEU Chi-restraints excluded: chain AV residue 200 LEU Chi-restraints excluded: chain AW residue 118 LEU Chi-restraints excluded: chain AW residue 137 ASN Chi-restraints excluded: chain AW residue 140 GLN Chi-restraints excluded: chain AW residue 176 LEU Chi-restraints excluded: chain AX residue 5 ASP Chi-restraints excluded: chain AX residue 53 GLU Chi-restraints excluded: chain AX residue 203 SER Chi-restraints excluded: chain AY residue 177 ASP Chi-restraints excluded: chain AZ residue 19 VAL Chi-restraints excluded: chain AZ residue 117 ASN Chi-restraints excluded: chain AZ residue 149 ASN Chi-restraints excluded: chain AZ residue 152 LEU Chi-restraints excluded: chain AZ residue 183 GLN Chi-restraints excluded: chain AZ residue 193 ILE Chi-restraints excluded: chain AZ residue 197 PHE Chi-restraints excluded: chain A0 residue 7 LEU Chi-restraints excluded: chain A0 residue 30 GLU Chi-restraints excluded: chain A0 residue 38 GLU Chi-restraints excluded: chain A0 residue 72 GLU Chi-restraints excluded: chain A0 residue 85 ASN Chi-restraints excluded: chain A0 residue 96 SER Chi-restraints excluded: chain A0 residue 196 GLN Chi-restraints excluded: chain A1 residue 40 LEU Chi-restraints excluded: chain A1 residue 61 LEU Chi-restraints excluded: chain A1 residue 144 LYS Chi-restraints excluded: chain A1 residue 166 SER Chi-restraints excluded: chain A2 residue 54 GLU Chi-restraints excluded: chain A2 residue 85 ASN Chi-restraints excluded: chain A2 residue 118 LEU Chi-restraints excluded: chain A2 residue 140 GLN Chi-restraints excluded: chain A2 residue 193 ILE Chi-restraints excluded: chain A3 residue 40 LEU Chi-restraints excluded: chain A3 residue 56 ARG Chi-restraints excluded: chain A3 residue 118 LEU Chi-restraints excluded: chain A3 residue 203 SER Chi-restraints excluded: chain A4 residue 152 LEU Chi-restraints excluded: chain A4 residue 177 ASP Chi-restraints excluded: chain A5 residue 19 VAL Chi-restraints excluded: chain A5 residue 24 ASP Chi-restraints excluded: chain A5 residue 43 LEU Chi-restraints excluded: chain A5 residue 45 GLN Chi-restraints excluded: chain A6 residue 5 ASP Chi-restraints excluded: chain A6 residue 58 GLU Chi-restraints excluded: chain A7 residue 20 SER Chi-restraints excluded: chain A7 residue 40 LEU Chi-restraints excluded: chain A7 residue 61 LEU Chi-restraints excluded: chain A7 residue 126 GLU Chi-restraints excluded: chain A7 residue 155 THR Chi-restraints excluded: chain A7 residue 188 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2016 random chunks: chunk 1767 optimal weight: 0.9980 chunk 1861 optimal weight: 2.9990 chunk 1698 optimal weight: 6.9990 chunk 1810 optimal weight: 6.9990 chunk 1860 optimal weight: 0.7980 chunk 1089 optimal weight: 6.9990 chunk 788 optimal weight: 5.9990 chunk 1421 optimal weight: 8.9990 chunk 555 optimal weight: 0.8980 chunk 1636 optimal weight: 0.9990 chunk 1712 optimal weight: 0.7980 overall best weight: 0.8982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 81 ASN A 117 ASN ** A 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 45 GLN ** G 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 153 GLN ** K 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 45 GLN ** M 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 183 GLN ** Q 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 81 ASN ** Q 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 196 GLN ** Q 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 37 GLN ** R 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 153 GLN S 45 GLN ** S 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 45 GLN ** T 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 117 ASN T 121 ASN ** T 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 45 GLN ** 4 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 196 GLN ** 6 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 37 GLN ** 7 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 196 GLN ** 9 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 45 GLN ** a 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 173 ASN ** d 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 81 ASN ** e 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 153 GLN g 45 GLN ** g 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 196 GLN ** u 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 196 GLN ** x 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 45 GLN ** y 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 81 ASN ** AC 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 37 GLN ** AD 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 153 GLN AE 45 GLN ** AE 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 196 GLN ** AJ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 117 ASN AL 121 ASN ** AL 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AN 31 GLN ** AN 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 121 ASN AR 196 GLN ** AS 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AT 111 GLN ** AT 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AT 153 GLN ** AU 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 196 GLN AV 81 ASN ** AV 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 140 GLN ** AW 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 66 GLN ** AX 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 45 GLN AZ 111 GLN ** AZ 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 81 ASN ** A0 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 42 GLN ** A1 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 117 ASN ** A3 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 47 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5251 moved from start: 1.0049 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 158992 Z= 0.267 Angle : 1.091 18.111 213440 Z= 0.569 Chirality : 0.050 0.394 24752 Planarity : 0.005 0.082 28560 Dihedral : 6.720 179.777 22192 Min Nonbonded Distance : 2.006 Molprobity Statistics. All-atom Clashscore : 30.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.59 % Favored : 98.40 % Rotamer: Outliers : 3.05 % Allowed : 35.32 % Favored : 61.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.21 (0.06), residues: 20384 helix: 1.73 (0.04), residues: 18912 sheet: None (None), residues: 0 loop : -1.74 (0.14), residues: 1472 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.002 TRPAM 71 PHE 0.068 0.002 PHE L 197 TYR 0.052 0.003 TYRAU 104 ARG 0.017 0.001 ARG R 49 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 40768 Ramachandran restraints generated. 20384 Oldfield, 0 Emsley, 20384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 40768 Ramachandran restraints generated. 20384 Oldfield, 0 Emsley, 20384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5648 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 490 poor density : 5158 time to evaluate : 11.765 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 138 MET cc_start: 0.2629 (ttt) cc_final: 0.2409 (ttt) REVERT: G 50 THR cc_start: 0.4970 (p) cc_final: 0.4638 (p) REVERT: N 36 MET cc_start: 0.5320 (ppp) cc_final: 0.4610 (ppp) REVERT: O 10 VAL cc_start: 0.6802 (m) cc_final: 0.6418 (t) REVERT: O 121 ASN cc_start: 0.5324 (p0) cc_final: 0.4978 (p0) REVERT: T 36 MET cc_start: 0.5248 (ppp) cc_final: 0.4239 (ppp) REVERT: 2 50 THR cc_start: 0.5880 (p) cc_final: 0.5655 (t) REVERT: 4 85 ASN cc_start: 0.5643 (OUTLIER) cc_final: 0.5353 (p0) REVERT: b 36 MET cc_start: 0.5346 (ppp) cc_final: 0.4672 (ppp) REVERT: h 36 MET cc_start: 0.5248 (ppp) cc_final: 0.4603 (ppp) REVERT: q 50 THR cc_start: 0.5882 (p) cc_final: 0.5681 (t) REVERT: s 50 THR cc_start: 0.4928 (p) cc_final: 0.4603 (p) REVERT: z 36 MET cc_start: 0.5338 (ppp) cc_final: 0.4688 (ppp) REVERT: AF 36 MET cc_start: 0.5229 (ppp) cc_final: 0.4598 (ppp) REVERT: AO 50 THR cc_start: 0.5776 (p) cc_final: 0.5506 (t) REVERT: AR 33 VAL cc_start: 0.5704 (m) cc_final: 0.5441 (m) REVERT: AR 36 MET cc_start: 0.5217 (ppp) cc_final: 0.4763 (ppp) REVERT: AV 129 ILE cc_start: 0.6228 (tp) cc_final: 0.5955 (tp) REVERT: AX 36 MET cc_start: 0.4572 (ppp) cc_final: 0.4194 (ppp) REVERT: A3 36 MET cc_start: 0.4418 (ppp) cc_final: 0.3819 (ppp) outliers start: 490 outliers final: 383 residues processed: 5343 average time/residue: 1.1564 time to fit residues: 10569.0592 Evaluate side-chains 5133 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 384 poor density : 4749 time to evaluate : 11.558 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 85 ASN Chi-restraints excluded: chain E residue 137 ASN Chi-restraints excluded: chain E residue 183 GLN Chi-restraints excluded: chain E residue 197 PHE Chi-restraints excluded: chain F residue 203 SER Chi-restraints excluded: chain A residue 177 ASP Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain B residue 19 VAL Chi-restraints excluded: chain B residue 43 LEU Chi-restraints excluded: chain B residue 149 ASN Chi-restraints excluded: chain B residue 152 LEU Chi-restraints excluded: chain D residue 5 ASP Chi-restraints excluded: chain D residue 19 VAL Chi-restraints excluded: chain D residue 85 ASN Chi-restraints excluded: chain D residue 108 LEU Chi-restraints excluded: chain C residue 5 ASP Chi-restraints excluded: chain C residue 40 LEU Chi-restraints excluded: chain C residue 61 LEU Chi-restraints excluded: chain C residue 155 THR Chi-restraints excluded: chain C residue 188 LEU Chi-restraints excluded: chain G residue 42 GLN Chi-restraints excluded: chain G residue 118 LEU Chi-restraints excluded: chain G residue 137 ASN Chi-restraints excluded: chain G residue 193 ILE Chi-restraints excluded: chain H residue 5 ASP Chi-restraints excluded: chain H residue 165 THR Chi-restraints excluded: chain H residue 195 ASN Chi-restraints excluded: chain H residue 203 SER Chi-restraints excluded: chain I residue 10 VAL Chi-restraints excluded: chain I residue 172 GLU Chi-restraints excluded: chain I residue 177 ASP Chi-restraints excluded: chain I residue 188 LEU Chi-restraints excluded: chain J residue 3 LEU Chi-restraints excluded: chain J residue 19 VAL Chi-restraints excluded: chain J residue 43 LEU Chi-restraints excluded: chain J residue 133 LYS Chi-restraints excluded: chain J residue 144 LYS Chi-restraints excluded: chain J residue 152 LEU Chi-restraints excluded: chain J residue 193 ILE Chi-restraints excluded: chain K residue 5 ASP Chi-restraints excluded: chain K residue 7 LEU Chi-restraints excluded: chain K residue 34 ILE Chi-restraints excluded: chain K residue 38 GLU Chi-restraints excluded: chain K residue 58 GLU Chi-restraints excluded: chain K residue 85 ASN Chi-restraints excluded: chain K residue 108 LEU Chi-restraints excluded: chain K residue 140 GLN Chi-restraints excluded: chain K residue 188 LEU Chi-restraints excluded: chain L residue 5 ASP Chi-restraints excluded: chain L residue 40 LEU Chi-restraints excluded: chain L residue 61 LEU Chi-restraints excluded: chain L residue 151 GLU Chi-restraints excluded: chain M residue 45 GLN Chi-restraints excluded: chain M residue 85 ASN Chi-restraints excluded: chain M residue 94 LYS Chi-restraints excluded: chain M residue 118 LEU Chi-restraints excluded: chain M residue 193 ILE Chi-restraints excluded: chain N residue 5 ASP Chi-restraints excluded: chain N residue 53 GLU Chi-restraints excluded: chain O residue 152 LEU Chi-restraints excluded: chain O residue 177 ASP Chi-restraints excluded: chain O residue 188 LEU Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 117 ASN Chi-restraints excluded: chain P residue 133 LYS Chi-restraints excluded: chain P residue 136 LYS Chi-restraints excluded: chain P residue 149 ASN Chi-restraints excluded: chain P residue 152 LEU Chi-restraints excluded: chain Q residue 7 LEU Chi-restraints excluded: chain Q residue 30 GLU Chi-restraints excluded: chain Q residue 85 ASN Chi-restraints excluded: chain Q residue 108 LEU Chi-restraints excluded: chain Q residue 196 GLN Chi-restraints excluded: chain R residue 40 LEU Chi-restraints excluded: chain R residue 61 LEU Chi-restraints excluded: chain R residue 144 LYS Chi-restraints excluded: chain S residue 45 GLN Chi-restraints excluded: chain S residue 60 ARG Chi-restraints excluded: chain S residue 85 ASN Chi-restraints excluded: chain S residue 118 LEU Chi-restraints excluded: chain S residue 140 GLN Chi-restraints excluded: chain S residue 193 ILE Chi-restraints excluded: chain T residue 45 GLN Chi-restraints excluded: chain T residue 118 LEU Chi-restraints excluded: chain T residue 203 SER Chi-restraints excluded: chain U residue 15 LEU Chi-restraints excluded: chain U residue 28 VAL Chi-restraints excluded: chain U residue 152 LEU Chi-restraints excluded: chain U residue 177 ASP Chi-restraints excluded: chain V residue 5 ASP Chi-restraints excluded: chain V residue 15 LEU Chi-restraints excluded: chain V residue 19 VAL Chi-restraints excluded: chain V residue 43 LEU Chi-restraints excluded: chain V residue 45 GLN Chi-restraints excluded: chain W residue 5 ASP Chi-restraints excluded: chain W residue 38 GLU Chi-restraints excluded: chain W residue 72 GLU Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 61 LEU Chi-restraints excluded: chain X residue 125 LEU Chi-restraints excluded: chain X residue 155 THR Chi-restraints excluded: chain Y residue 85 ASN Chi-restraints excluded: chain Y residue 137 ASN Chi-restraints excluded: chain Y residue 183 GLN Chi-restraints excluded: chain Z residue 195 ASN Chi-restraints excluded: chain Z residue 203 SER Chi-restraints excluded: chain 0 residue 177 ASP Chi-restraints excluded: chain 1 residue 19 VAL Chi-restraints excluded: chain 1 residue 43 LEU Chi-restraints excluded: chain 1 residue 133 LYS Chi-restraints excluded: chain 1 residue 149 ASN Chi-restraints excluded: chain 1 residue 152 LEU Chi-restraints excluded: chain 1 residue 203 SER Chi-restraints excluded: chain 2 residue 5 ASP Chi-restraints excluded: chain 2 residue 19 VAL Chi-restraints excluded: chain 2 residue 38 GLU Chi-restraints excluded: chain 2 residue 85 ASN Chi-restraints excluded: chain 2 residue 108 LEU Chi-restraints excluded: chain 3 residue 5 ASP Chi-restraints excluded: chain 3 residue 40 LEU Chi-restraints excluded: chain 3 residue 151 GLU Chi-restraints excluded: chain 3 residue 155 THR Chi-restraints excluded: chain 3 residue 188 LEU Chi-restraints excluded: chain 4 residue 42 GLN Chi-restraints excluded: chain 4 residue 45 GLN Chi-restraints excluded: chain 4 residue 60 ARG Chi-restraints excluded: chain 4 residue 85 ASN Chi-restraints excluded: chain 4 residue 118 LEU Chi-restraints excluded: chain 5 residue 5 ASP Chi-restraints excluded: chain 5 residue 195 ASN Chi-restraints excluded: chain 5 residue 196 GLN Chi-restraints excluded: chain 6 residue 177 ASP Chi-restraints excluded: chain 7 residue 19 VAL Chi-restraints excluded: chain 7 residue 43 LEU Chi-restraints excluded: chain 7 residue 45 GLN Chi-restraints excluded: chain 7 residue 133 LYS Chi-restraints excluded: chain 7 residue 152 LEU Chi-restraints excluded: chain 7 residue 193 ILE Chi-restraints excluded: chain 7 residue 203 SER Chi-restraints excluded: chain 8 residue 5 ASP Chi-restraints excluded: chain 8 residue 7 LEU Chi-restraints excluded: chain 8 residue 30 GLU Chi-restraints excluded: chain 8 residue 38 GLU Chi-restraints excluded: chain 8 residue 85 ASN Chi-restraints excluded: chain 8 residue 196 GLN Chi-restraints excluded: chain 9 residue 5 ASP Chi-restraints excluded: chain 9 residue 40 LEU Chi-restraints excluded: chain 9 residue 151 GLU Chi-restraints excluded: chain 9 residue 155 THR Chi-restraints excluded: chain 9 residue 188 LEU Chi-restraints excluded: chain a residue 45 GLN Chi-restraints excluded: chain a residue 85 ASN Chi-restraints excluded: chain a residue 94 LYS Chi-restraints excluded: chain a residue 118 LEU Chi-restraints excluded: chain b residue 5 ASP Chi-restraints excluded: chain b residue 53 GLU Chi-restraints excluded: chain b residue 203 SER Chi-restraints excluded: chain c residue 177 ASP Chi-restraints excluded: chain d residue 19 VAL Chi-restraints excluded: chain d residue 45 GLN Chi-restraints excluded: chain d residue 117 ASN Chi-restraints excluded: chain d residue 149 ASN Chi-restraints excluded: chain d residue 152 LEU Chi-restraints excluded: chain d residue 183 GLN Chi-restraints excluded: chain d residue 197 PHE Chi-restraints excluded: chain e residue 7 LEU Chi-restraints excluded: chain e residue 30 GLU Chi-restraints excluded: chain e residue 72 GLU Chi-restraints excluded: chain e residue 85 ASN Chi-restraints excluded: chain e residue 96 SER Chi-restraints excluded: chain e residue 196 GLN Chi-restraints excluded: chain f residue 40 LEU Chi-restraints excluded: chain f residue 61 LEU Chi-restraints excluded: chain f residue 144 LYS Chi-restraints excluded: chain f residue 188 LEU Chi-restraints excluded: chain g residue 45 GLN Chi-restraints excluded: chain g residue 60 ARG Chi-restraints excluded: chain g residue 85 ASN Chi-restraints excluded: chain g residue 118 LEU Chi-restraints excluded: chain g residue 140 GLN Chi-restraints excluded: chain g residue 193 ILE Chi-restraints excluded: chain h residue 118 LEU Chi-restraints excluded: chain h residue 203 SER Chi-restraints excluded: chain i residue 28 VAL Chi-restraints excluded: chain i residue 152 LEU Chi-restraints excluded: chain i residue 177 ASP Chi-restraints excluded: chain j residue 5 ASP Chi-restraints excluded: chain j residue 15 LEU Chi-restraints excluded: chain j residue 19 VAL Chi-restraints excluded: chain j residue 43 LEU Chi-restraints excluded: chain j residue 45 GLN Chi-restraints excluded: chain j residue 151 GLU Chi-restraints excluded: chain k residue 5 ASP Chi-restraints excluded: chain k residue 38 GLU Chi-restraints excluded: chain k residue 72 GLU Chi-restraints excluded: chain l residue 40 LEU Chi-restraints excluded: chain l residue 61 LEU Chi-restraints excluded: chain l residue 155 THR Chi-restraints excluded: chain l residue 188 LEU Chi-restraints excluded: chain m residue 85 ASN Chi-restraints excluded: chain m residue 137 ASN Chi-restraints excluded: chain m residue 183 GLN Chi-restraints excluded: chain n residue 195 ASN Chi-restraints excluded: chain n residue 203 SER Chi-restraints excluded: chain o residue 177 ASP Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 43 LEU Chi-restraints excluded: chain p residue 149 ASN Chi-restraints excluded: chain p residue 152 LEU Chi-restraints excluded: chain p residue 203 SER Chi-restraints excluded: chain q residue 5 ASP Chi-restraints excluded: chain q residue 19 VAL Chi-restraints excluded: chain q residue 38 GLU Chi-restraints excluded: chain q residue 85 ASN Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 5 ASP Chi-restraints excluded: chain r residue 40 LEU Chi-restraints excluded: chain r residue 151 GLU Chi-restraints excluded: chain r residue 155 THR Chi-restraints excluded: chain r residue 188 LEU Chi-restraints excluded: chain s residue 42 GLN Chi-restraints excluded: chain s residue 60 ARG Chi-restraints excluded: chain s residue 118 LEU Chi-restraints excluded: chain t residue 5 ASP Chi-restraints excluded: chain t residue 195 ASN Chi-restraints excluded: chain t residue 196 GLN Chi-restraints excluded: chain u residue 177 ASP Chi-restraints excluded: chain v residue 19 VAL Chi-restraints excluded: chain v residue 43 LEU Chi-restraints excluded: chain v residue 45 GLN Chi-restraints excluded: chain v residue 133 LYS Chi-restraints excluded: chain v residue 152 LEU Chi-restraints excluded: chain v residue 193 ILE Chi-restraints excluded: chain v residue 203 SER Chi-restraints excluded: chain w residue 5 ASP Chi-restraints excluded: chain w residue 7 LEU Chi-restraints excluded: chain w residue 30 GLU Chi-restraints excluded: chain w residue 38 GLU Chi-restraints excluded: chain w residue 85 ASN Chi-restraints excluded: chain w residue 196 GLN Chi-restraints excluded: chain x residue 5 ASP Chi-restraints excluded: chain x residue 40 LEU Chi-restraints excluded: chain x residue 151 GLU Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 188 LEU Chi-restraints excluded: chain x residue 200 LEU Chi-restraints excluded: chain y residue 45 GLN Chi-restraints excluded: chain y residue 85 ASN Chi-restraints excluded: chain y residue 94 LYS Chi-restraints excluded: chain y residue 118 LEU Chi-restraints excluded: chain z residue 5 ASP Chi-restraints excluded: chain z residue 53 GLU Chi-restraints excluded: chain z residue 203 SER Chi-restraints excluded: chain AA residue 177 ASP Chi-restraints excluded: chain AB residue 19 VAL Chi-restraints excluded: chain AB residue 45 GLN Chi-restraints excluded: chain AB residue 117 ASN Chi-restraints excluded: chain AB residue 149 ASN Chi-restraints excluded: chain AB residue 152 LEU Chi-restraints excluded: chain AB residue 183 GLN Chi-restraints excluded: chain AB residue 197 PHE Chi-restraints excluded: chain AC residue 7 LEU Chi-restraints excluded: chain AC residue 30 GLU Chi-restraints excluded: chain AC residue 72 GLU Chi-restraints excluded: chain AC residue 85 ASN Chi-restraints excluded: chain AC residue 96 SER Chi-restraints excluded: chain AC residue 196 GLN Chi-restraints excluded: chain AD residue 40 LEU Chi-restraints excluded: chain AD residue 61 LEU Chi-restraints excluded: chain AD residue 144 LYS Chi-restraints excluded: chain AD residue 188 LEU Chi-restraints excluded: chain AE residue 45 GLN Chi-restraints excluded: chain AE residue 85 ASN Chi-restraints excluded: chain AE residue 118 LEU Chi-restraints excluded: chain AE residue 140 GLN Chi-restraints excluded: chain AE residue 193 ILE Chi-restraints excluded: chain AF residue 118 LEU Chi-restraints excluded: chain AF residue 203 SER Chi-restraints excluded: chain AG residue 28 VAL Chi-restraints excluded: chain AG residue 152 LEU Chi-restraints excluded: chain AG residue 177 ASP Chi-restraints excluded: chain AH residue 5 ASP Chi-restraints excluded: chain AH residue 15 LEU Chi-restraints excluded: chain AH residue 19 VAL Chi-restraints excluded: chain AH residue 43 LEU Chi-restraints excluded: chain AH residue 45 GLN Chi-restraints excluded: chain AH residue 174 LYS Chi-restraints excluded: chain AI residue 5 ASP Chi-restraints excluded: chain AI residue 38 GLU Chi-restraints excluded: chain AI residue 72 GLU Chi-restraints excluded: chain AI residue 196 GLN Chi-restraints excluded: chain AJ residue 40 LEU Chi-restraints excluded: chain AJ residue 61 LEU Chi-restraints excluded: chain AJ residue 155 THR Chi-restraints excluded: chain AJ residue 188 LEU Chi-restraints excluded: chain AK residue 85 ASN Chi-restraints excluded: chain AK residue 137 ASN Chi-restraints excluded: chain AK residue 183 GLN Chi-restraints excluded: chain AL residue 195 ASN Chi-restraints excluded: chain AM residue 177 ASP Chi-restraints excluded: chain AN residue 19 VAL Chi-restraints excluded: chain AN residue 43 LEU Chi-restraints excluded: chain AN residue 117 ASN Chi-restraints excluded: chain AN residue 149 ASN Chi-restraints excluded: chain AN residue 152 LEU Chi-restraints excluded: chain AN residue 203 SER Chi-restraints excluded: chain AO residue 5 ASP Chi-restraints excluded: chain AO residue 19 VAL Chi-restraints excluded: chain AO residue 38 GLU Chi-restraints excluded: chain AO residue 85 ASN Chi-restraints excluded: chain AO residue 108 LEU Chi-restraints excluded: chain AP residue 5 ASP Chi-restraints excluded: chain AP residue 40 LEU Chi-restraints excluded: chain AP residue 151 GLU Chi-restraints excluded: chain AP residue 155 THR Chi-restraints excluded: chain AP residue 188 LEU Chi-restraints excluded: chain AQ residue 118 LEU Chi-restraints excluded: chain AR residue 5 ASP Chi-restraints excluded: chain AR residue 195 ASN Chi-restraints excluded: chain AR residue 196 GLN Chi-restraints excluded: chain AS residue 93 ARG Chi-restraints excluded: chain AS residue 177 ASP Chi-restraints excluded: chain AT residue 19 VAL Chi-restraints excluded: chain AT residue 43 LEU Chi-restraints excluded: chain AT residue 133 LYS Chi-restraints excluded: chain AT residue 152 LEU Chi-restraints excluded: chain AT residue 203 SER Chi-restraints excluded: chain AU residue 5 ASP Chi-restraints excluded: chain AU residue 7 LEU Chi-restraints excluded: chain AU residue 19 VAL Chi-restraints excluded: chain AU residue 38 GLU Chi-restraints excluded: chain AU residue 85 ASN Chi-restraints excluded: chain AU residue 108 LEU Chi-restraints excluded: chain AU residue 196 GLN Chi-restraints excluded: chain AV residue 5 ASP Chi-restraints excluded: chain AV residue 40 LEU Chi-restraints excluded: chain AV residue 151 GLU Chi-restraints excluded: chain AV residue 188 LEU Chi-restraints excluded: chain AV residue 200 LEU Chi-restraints excluded: chain AW residue 118 LEU Chi-restraints excluded: chain AW residue 140 GLN Chi-restraints excluded: chain AW residue 176 LEU Chi-restraints excluded: chain AX residue 5 ASP Chi-restraints excluded: chain AX residue 203 SER Chi-restraints excluded: chain AY residue 15 LEU Chi-restraints excluded: chain AY residue 177 ASP Chi-restraints excluded: chain AZ residue 19 VAL Chi-restraints excluded: chain AZ residue 45 GLN Chi-restraints excluded: chain AZ residue 117 ASN Chi-restraints excluded: chain AZ residue 149 ASN Chi-restraints excluded: chain AZ residue 152 LEU Chi-restraints excluded: chain AZ residue 193 ILE Chi-restraints excluded: chain A0 residue 7 LEU Chi-restraints excluded: chain A0 residue 30 GLU Chi-restraints excluded: chain A0 residue 38 GLU Chi-restraints excluded: chain A0 residue 72 GLU Chi-restraints excluded: chain A0 residue 85 ASN Chi-restraints excluded: chain A0 residue 96 SER Chi-restraints excluded: chain A0 residue 196 GLN Chi-restraints excluded: chain A1 residue 40 LEU Chi-restraints excluded: chain A1 residue 116 GLU Chi-restraints excluded: chain A1 residue 144 LYS Chi-restraints excluded: chain A1 residue 166 SER Chi-restraints excluded: chain A2 residue 118 LEU Chi-restraints excluded: chain A2 residue 140 GLN Chi-restraints excluded: chain A2 residue 193 ILE Chi-restraints excluded: chain A3 residue 56 ARG Chi-restraints excluded: chain A3 residue 118 LEU Chi-restraints excluded: chain A3 residue 203 SER Chi-restraints excluded: chain A4 residue 152 LEU Chi-restraints excluded: chain A4 residue 177 ASP Chi-restraints excluded: chain A5 residue 19 VAL Chi-restraints excluded: chain A5 residue 43 LEU Chi-restraints excluded: chain A5 residue 45 GLN Chi-restraints excluded: chain A5 residue 162 SER Chi-restraints excluded: chain A6 residue 5 ASP Chi-restraints excluded: chain A6 residue 38 GLU Chi-restraints excluded: chain A6 residue 58 GLU Chi-restraints excluded: chain A6 residue 85 ASN Chi-restraints excluded: chain A7 residue 40 LEU Chi-restraints excluded: chain A7 residue 49 ARG Chi-restraints excluded: chain A7 residue 61 LEU Chi-restraints excluded: chain A7 residue 155 THR Chi-restraints excluded: chain A7 residue 188 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2016 random chunks: chunk 1804 optimal weight: 7.9990 chunk 1189 optimal weight: 1.9990 chunk 1914 optimal weight: 2.9990 chunk 1168 optimal weight: 7.9990 chunk 908 optimal weight: 0.9990 chunk 1331 optimal weight: 7.9990 chunk 2008 optimal weight: 0.3980 chunk 1848 optimal weight: 10.0000 chunk 1599 optimal weight: 2.9990 chunk 166 optimal weight: 20.0000 chunk 1235 optimal weight: 4.9990 overall best weight: 1.8788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 111 GLN ** A 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 196 GLN ** D 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 183 GLN ** G 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 45 GLN ** M 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 140 GLN ** M 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 117 ASN N 121 ASN ** N 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 196 GLN ** P 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 196 GLN ** Q 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 45 GLN ** S 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 153 GLN ** V 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 196 GLN ** X 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 31 GLN ** Z 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 196 GLN ** 2 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 153 GLN ** 8 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 45 GLN ** a 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 140 GLN ** a 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 117 ASN b 121 ASN ** b 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 196 GLN ** f 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 45 GLN ** g 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 117 ASN h 121 ASN ** h 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 183 GLN ** h 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 196 GLN ** l 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 31 GLN ** n 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 111 GLN ** q 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 196 GLN ** q 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 45 GLN ** s 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 45 GLN ** y 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 140 GLN ** y 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 117 ASN z 121 ASN ** z 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 45 GLN ** AE 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 117 ASN AF 121 ASN ** AF 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 183 GLN ** AF 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AH 153 GLN ** AH 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 196 GLN ** AJ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 199 GLN ** AL 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 111 GLN ** AO 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 196 GLN ** AO 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 66 GLN ** AP 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 16 ASN ** A2 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 196 GLN ** A7 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 45 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5299 moved from start: 1.0201 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.060 158992 Z= 0.291 Angle : 1.151 18.509 213440 Z= 0.605 Chirality : 0.052 0.467 24752 Planarity : 0.005 0.132 28560 Dihedral : 6.744 179.403 22192 Min Nonbonded Distance : 2.054 Molprobity Statistics. All-atom Clashscore : 33.68 Ramachandran Plot: Outliers : 0.02 % Allowed : 1.56 % Favored : 98.43 % Rotamer: Outliers : 2.68 % Allowed : 36.44 % Favored : 60.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.85 (0.06), residues: 20384 helix: 1.49 (0.04), residues: 18976 sheet: None (None), residues: 0 loop : -1.93 (0.14), residues: 1408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.076 0.003 TRP O 71 PHE 0.066 0.003 PHE X 197 TYR 0.050 0.003 TYRAU 104 ARG 0.026 0.001 ARGAH 112 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 40768 Ramachandran restraints generated. 20384 Oldfield, 0 Emsley, 20384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 40768 Ramachandran restraints generated. 20384 Oldfield, 0 Emsley, 20384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5360 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 431 poor density : 4929 time to evaluate : 11.700 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 121 ASN cc_start: 0.4992 (p0) cc_final: 0.4748 (p0) REVERT: D 138 MET cc_start: 0.5148 (ppp) cc_final: 0.4756 (ppp) REVERT: N 36 MET cc_start: 0.5226 (ppp) cc_final: 0.4568 (ppp) REVERT: O 121 ASN cc_start: 0.5144 (p0) cc_final: 0.4821 (p0) REVERT: V 49 ARG cc_start: 0.5472 (mmm160) cc_final: 0.5264 (mmm-85) REVERT: W 16 ASN cc_start: 0.6600 (p0) cc_final: 0.5632 (p0) REVERT: 1 172 GLU cc_start: 0.5360 (pp20) cc_final: 0.5122 (pp20) REVERT: 4 85 ASN cc_start: 0.5865 (OUTLIER) cc_final: 0.5567 (p0) REVERT: b 36 MET cc_start: 0.5276 (ppp) cc_final: 0.4613 (ppp) REVERT: c 121 ASN cc_start: 0.5519 (p0) cc_final: 0.5234 (p0) REVERT: h 36 MET cc_start: 0.4958 (ppp) cc_final: 0.4174 (ppp) REVERT: p 172 GLU cc_start: 0.5250 (pp20) cc_final: 0.4963 (pp20) REVERT: z 36 MET cc_start: 0.5261 (ppp) cc_final: 0.4636 (ppp) REVERT: AA 121 ASN cc_start: 0.5532 (p0) cc_final: 0.5256 (p0) REVERT: AF 36 MET cc_start: 0.4971 (ppp) cc_final: 0.4198 (ppp) REVERT: AJ 56 ARG cc_start: 0.4885 (ptm-80) cc_final: 0.3736 (ptm-80) REVERT: AN 172 GLU cc_start: 0.5233 (pp20) cc_final: 0.4991 (pp20) REVERT: AR 36 MET cc_start: 0.4946 (ppp) cc_final: 0.4394 (ppp) REVERT: AT 27 LYS cc_start: 0.3847 (OUTLIER) cc_final: 0.2614 (ttmm) REVERT: AY 121 ASN cc_start: 0.5569 (p0) cc_final: 0.5322 (p0) REVERT: A3 36 MET cc_start: 0.4517 (ppp) cc_final: 0.3939 (ppp) outliers start: 431 outliers final: 371 residues processed: 5083 average time/residue: 1.1257 time to fit residues: 9812.9054 Evaluate side-chains 5083 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 373 poor density : 4710 time to evaluate : 11.545 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 85 ASN Chi-restraints excluded: chain E residue 137 ASN Chi-restraints excluded: chain E residue 183 GLN Chi-restraints excluded: chain F residue 195 ASN Chi-restraints excluded: chain F residue 203 SER Chi-restraints excluded: chain A residue 177 ASP Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain B residue 19 VAL Chi-restraints excluded: chain B residue 43 LEU Chi-restraints excluded: chain B residue 149 ASN Chi-restraints excluded: chain B residue 152 LEU Chi-restraints excluded: chain D residue 5 ASP Chi-restraints excluded: chain D residue 19 VAL Chi-restraints excluded: chain D residue 85 ASN Chi-restraints excluded: chain D residue 108 LEU Chi-restraints excluded: chain D residue 118 LEU Chi-restraints excluded: chain D residue 121 ASN Chi-restraints excluded: chain D residue 196 GLN Chi-restraints excluded: chain C residue 5 ASP Chi-restraints excluded: chain C residue 40 LEU Chi-restraints excluded: chain C residue 126 GLU Chi-restraints excluded: chain C residue 188 LEU Chi-restraints excluded: chain G residue 42 GLN Chi-restraints excluded: chain G residue 60 ARG Chi-restraints excluded: chain G residue 118 LEU Chi-restraints excluded: chain G residue 193 ILE Chi-restraints excluded: chain H residue 5 ASP Chi-restraints excluded: chain H residue 165 THR Chi-restraints excluded: chain H residue 195 ASN Chi-restraints excluded: chain H residue 203 SER Chi-restraints excluded: chain I residue 10 VAL Chi-restraints excluded: chain I residue 172 GLU Chi-restraints excluded: chain I residue 177 ASP Chi-restraints excluded: chain I residue 188 LEU Chi-restraints excluded: chain J residue 19 VAL Chi-restraints excluded: chain J residue 43 LEU Chi-restraints excluded: chain J residue 133 LYS Chi-restraints excluded: chain J residue 152 LEU Chi-restraints excluded: chain J residue 193 ILE Chi-restraints excluded: chain J residue 203 SER Chi-restraints excluded: chain K residue 5 ASP Chi-restraints excluded: chain K residue 7 LEU Chi-restraints excluded: chain K residue 38 GLU Chi-restraints excluded: chain K residue 58 GLU Chi-restraints excluded: chain K residue 85 ASN Chi-restraints excluded: chain K residue 108 LEU Chi-restraints excluded: chain K residue 140 GLN Chi-restraints excluded: chain L residue 5 ASP Chi-restraints excluded: chain L residue 40 LEU Chi-restraints excluded: chain L residue 61 LEU Chi-restraints excluded: chain M residue 45 GLN Chi-restraints excluded: chain M residue 85 ASN Chi-restraints excluded: chain M residue 118 LEU Chi-restraints excluded: chain N residue 5 ASP Chi-restraints excluded: chain N residue 53 GLU Chi-restraints excluded: chain O residue 152 LEU Chi-restraints excluded: chain O residue 177 ASP Chi-restraints excluded: chain O residue 188 LEU Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 117 ASN Chi-restraints excluded: chain P residue 136 LYS Chi-restraints excluded: chain P residue 149 ASN Chi-restraints excluded: chain P residue 152 LEU Chi-restraints excluded: chain Q residue 7 LEU Chi-restraints excluded: chain Q residue 30 GLU Chi-restraints excluded: chain Q residue 38 GLU Chi-restraints excluded: chain Q residue 85 ASN Chi-restraints excluded: chain Q residue 108 LEU Chi-restraints excluded: chain Q residue 196 GLN Chi-restraints excluded: chain R residue 40 LEU Chi-restraints excluded: chain R residue 61 LEU Chi-restraints excluded: chain R residue 144 LYS Chi-restraints excluded: chain S residue 45 GLN Chi-restraints excluded: chain S residue 60 ARG Chi-restraints excluded: chain S residue 118 LEU Chi-restraints excluded: chain S residue 193 ILE Chi-restraints excluded: chain T residue 118 LEU Chi-restraints excluded: chain T residue 203 SER Chi-restraints excluded: chain U residue 28 VAL Chi-restraints excluded: chain U residue 152 LEU Chi-restraints excluded: chain U residue 177 ASP Chi-restraints excluded: chain V residue 5 ASP Chi-restraints excluded: chain V residue 15 LEU Chi-restraints excluded: chain V residue 19 VAL Chi-restraints excluded: chain V residue 43 LEU Chi-restraints excluded: chain V residue 45 GLN Chi-restraints excluded: chain V residue 149 ASN Chi-restraints excluded: chain V residue 153 GLN Chi-restraints excluded: chain W residue 5 ASP Chi-restraints excluded: chain W residue 38 GLU Chi-restraints excluded: chain W residue 72 GLU Chi-restraints excluded: chain W residue 196 GLN Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 61 LEU Chi-restraints excluded: chain X residue 126 GLU Chi-restraints excluded: chain X residue 155 THR Chi-restraints excluded: chain Y residue 85 ASN Chi-restraints excluded: chain Y residue 137 ASN Chi-restraints excluded: chain Y residue 183 GLN Chi-restraints excluded: chain Y residue 193 ILE Chi-restraints excluded: chain Z residue 195 ASN Chi-restraints excluded: chain Z residue 203 SER Chi-restraints excluded: chain 0 residue 177 ASP Chi-restraints excluded: chain 1 residue 19 VAL Chi-restraints excluded: chain 1 residue 43 LEU Chi-restraints excluded: chain 1 residue 149 ASN Chi-restraints excluded: chain 1 residue 152 LEU Chi-restraints excluded: chain 1 residue 203 SER Chi-restraints excluded: chain 2 residue 5 ASP Chi-restraints excluded: chain 2 residue 19 VAL Chi-restraints excluded: chain 2 residue 38 GLU Chi-restraints excluded: chain 2 residue 85 ASN Chi-restraints excluded: chain 2 residue 108 LEU Chi-restraints excluded: chain 2 residue 196 GLN Chi-restraints excluded: chain 3 residue 5 ASP Chi-restraints excluded: chain 3 residue 40 LEU Chi-restraints excluded: chain 3 residue 151 GLU Chi-restraints excluded: chain 3 residue 155 THR Chi-restraints excluded: chain 3 residue 188 LEU Chi-restraints excluded: chain 4 residue 42 GLN Chi-restraints excluded: chain 4 residue 47 VAL Chi-restraints excluded: chain 4 residue 60 ARG Chi-restraints excluded: chain 4 residue 85 ASN Chi-restraints excluded: chain 4 residue 118 LEU Chi-restraints excluded: chain 5 residue 5 ASP Chi-restraints excluded: chain 5 residue 195 ASN Chi-restraints excluded: chain 6 residue 177 ASP Chi-restraints excluded: chain 7 residue 19 VAL Chi-restraints excluded: chain 7 residue 43 LEU Chi-restraints excluded: chain 7 residue 45 GLN Chi-restraints excluded: chain 7 residue 133 LYS Chi-restraints excluded: chain 7 residue 152 LEU Chi-restraints excluded: chain 7 residue 193 ILE Chi-restraints excluded: chain 8 residue 5 ASP Chi-restraints excluded: chain 8 residue 7 LEU Chi-restraints excluded: chain 8 residue 30 GLU Chi-restraints excluded: chain 8 residue 85 ASN Chi-restraints excluded: chain 8 residue 196 GLN Chi-restraints excluded: chain 9 residue 5 ASP Chi-restraints excluded: chain 9 residue 40 LEU Chi-restraints excluded: chain 9 residue 151 GLU Chi-restraints excluded: chain 9 residue 155 THR Chi-restraints excluded: chain 9 residue 188 LEU Chi-restraints excluded: chain a residue 45 GLN Chi-restraints excluded: chain a residue 85 ASN Chi-restraints excluded: chain a residue 118 LEU Chi-restraints excluded: chain b residue 5 ASP Chi-restraints excluded: chain b residue 53 GLU Chi-restraints excluded: chain b residue 203 SER Chi-restraints excluded: chain c residue 177 ASP Chi-restraints excluded: chain d residue 19 VAL Chi-restraints excluded: chain d residue 117 ASN Chi-restraints excluded: chain d residue 133 LYS Chi-restraints excluded: chain d residue 149 ASN Chi-restraints excluded: chain d residue 152 LEU Chi-restraints excluded: chain d residue 197 PHE Chi-restraints excluded: chain e residue 7 LEU Chi-restraints excluded: chain e residue 30 GLU Chi-restraints excluded: chain e residue 38 GLU Chi-restraints excluded: chain e residue 85 ASN Chi-restraints excluded: chain e residue 96 SER Chi-restraints excluded: chain e residue 108 LEU Chi-restraints excluded: chain e residue 196 GLN Chi-restraints excluded: chain f residue 40 LEU Chi-restraints excluded: chain f residue 61 LEU Chi-restraints excluded: chain f residue 144 LYS Chi-restraints excluded: chain f residue 188 LEU Chi-restraints excluded: chain g residue 45 GLN Chi-restraints excluded: chain g residue 60 ARG Chi-restraints excluded: chain g residue 118 LEU Chi-restraints excluded: chain g residue 193 ILE Chi-restraints excluded: chain h residue 118 LEU Chi-restraints excluded: chain h residue 203 SER Chi-restraints excluded: chain i residue 28 VAL Chi-restraints excluded: chain i residue 119 ARG Chi-restraints excluded: chain i residue 152 LEU Chi-restraints excluded: chain i residue 177 ASP Chi-restraints excluded: chain j residue 5 ASP Chi-restraints excluded: chain j residue 15 LEU Chi-restraints excluded: chain j residue 19 VAL Chi-restraints excluded: chain j residue 43 LEU Chi-restraints excluded: chain j residue 45 GLN Chi-restraints excluded: chain j residue 151 GLU Chi-restraints excluded: chain k residue 5 ASP Chi-restraints excluded: chain k residue 72 GLU Chi-restraints excluded: chain k residue 196 GLN Chi-restraints excluded: chain l residue 40 LEU Chi-restraints excluded: chain l residue 61 LEU Chi-restraints excluded: chain l residue 155 THR Chi-restraints excluded: chain l residue 188 LEU Chi-restraints excluded: chain l residue 200 LEU Chi-restraints excluded: chain m residue 85 ASN Chi-restraints excluded: chain m residue 137 ASN Chi-restraints excluded: chain m residue 183 GLN Chi-restraints excluded: chain m residue 193 ILE Chi-restraints excluded: chain n residue 195 ASN Chi-restraints excluded: chain n residue 203 SER Chi-restraints excluded: chain o residue 177 ASP Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 43 LEU Chi-restraints excluded: chain p residue 149 ASN Chi-restraints excluded: chain p residue 152 LEU Chi-restraints excluded: chain p residue 203 SER Chi-restraints excluded: chain q residue 5 ASP Chi-restraints excluded: chain q residue 19 VAL Chi-restraints excluded: chain q residue 38 GLU Chi-restraints excluded: chain q residue 85 ASN Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain q residue 196 GLN Chi-restraints excluded: chain r residue 5 ASP Chi-restraints excluded: chain r residue 40 LEU Chi-restraints excluded: chain r residue 151 GLU Chi-restraints excluded: chain r residue 155 THR Chi-restraints excluded: chain r residue 188 LEU Chi-restraints excluded: chain s residue 42 GLN Chi-restraints excluded: chain s residue 45 GLN Chi-restraints excluded: chain s residue 60 ARG Chi-restraints excluded: chain s residue 118 LEU Chi-restraints excluded: chain t residue 5 ASP Chi-restraints excluded: chain t residue 195 ASN Chi-restraints excluded: chain u residue 177 ASP Chi-restraints excluded: chain v residue 19 VAL Chi-restraints excluded: chain v residue 43 LEU Chi-restraints excluded: chain v residue 45 GLN Chi-restraints excluded: chain v residue 133 LYS Chi-restraints excluded: chain v residue 152 LEU Chi-restraints excluded: chain v residue 193 ILE Chi-restraints excluded: chain w residue 5 ASP Chi-restraints excluded: chain w residue 7 LEU Chi-restraints excluded: chain w residue 30 GLU Chi-restraints excluded: chain w residue 85 ASN Chi-restraints excluded: chain w residue 196 GLN Chi-restraints excluded: chain x residue 5 ASP Chi-restraints excluded: chain x residue 40 LEU Chi-restraints excluded: chain x residue 151 GLU Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 188 LEU Chi-restraints excluded: chain x residue 200 LEU Chi-restraints excluded: chain y residue 45 GLN Chi-restraints excluded: chain y residue 85 ASN Chi-restraints excluded: chain y residue 118 LEU Chi-restraints excluded: chain z residue 5 ASP Chi-restraints excluded: chain z residue 53 GLU Chi-restraints excluded: chain z residue 203 SER Chi-restraints excluded: chain AA residue 177 ASP Chi-restraints excluded: chain AB residue 19 VAL Chi-restraints excluded: chain AB residue 117 ASN Chi-restraints excluded: chain AB residue 149 ASN Chi-restraints excluded: chain AB residue 152 LEU Chi-restraints excluded: chain AB residue 183 GLN Chi-restraints excluded: chain AB residue 197 PHE Chi-restraints excluded: chain AC residue 7 LEU Chi-restraints excluded: chain AC residue 30 GLU Chi-restraints excluded: chain AC residue 38 GLU Chi-restraints excluded: chain AC residue 85 ASN Chi-restraints excluded: chain AC residue 96 SER Chi-restraints excluded: chain AC residue 108 LEU Chi-restraints excluded: chain AC residue 196 GLN Chi-restraints excluded: chain AD residue 40 LEU Chi-restraints excluded: chain AD residue 61 LEU Chi-restraints excluded: chain AD residue 144 LYS Chi-restraints excluded: chain AD residue 188 LEU Chi-restraints excluded: chain AE residue 45 GLN Chi-restraints excluded: chain AE residue 118 LEU Chi-restraints excluded: chain AE residue 193 ILE Chi-restraints excluded: chain AF residue 118 LEU Chi-restraints excluded: chain AF residue 203 SER Chi-restraints excluded: chain AG residue 28 VAL Chi-restraints excluded: chain AG residue 119 ARG Chi-restraints excluded: chain AG residue 152 LEU Chi-restraints excluded: chain AG residue 177 ASP Chi-restraints excluded: chain AH residue 5 ASP Chi-restraints excluded: chain AH residue 15 LEU Chi-restraints excluded: chain AH residue 19 VAL Chi-restraints excluded: chain AH residue 43 LEU Chi-restraints excluded: chain AH residue 45 GLN Chi-restraints excluded: chain AH residue 117 ASN Chi-restraints excluded: chain AH residue 153 GLN Chi-restraints excluded: chain AI residue 5 ASP Chi-restraints excluded: chain AI residue 72 GLU Chi-restraints excluded: chain AI residue 196 GLN Chi-restraints excluded: chain AJ residue 40 LEU Chi-restraints excluded: chain AJ residue 61 LEU Chi-restraints excluded: chain AJ residue 155 THR Chi-restraints excluded: chain AJ residue 188 LEU Chi-restraints excluded: chain AJ residue 200 LEU Chi-restraints excluded: chain AK residue 85 ASN Chi-restraints excluded: chain AK residue 137 ASN Chi-restraints excluded: chain AK residue 183 GLN Chi-restraints excluded: chain AK residue 193 ILE Chi-restraints excluded: chain AL residue 195 ASN Chi-restraints excluded: chain AL residue 203 SER Chi-restraints excluded: chain AM residue 177 ASP Chi-restraints excluded: chain AN residue 19 VAL Chi-restraints excluded: chain AN residue 43 LEU Chi-restraints excluded: chain AN residue 117 ASN Chi-restraints excluded: chain AN residue 152 LEU Chi-restraints excluded: chain AN residue 203 SER Chi-restraints excluded: chain AO residue 5 ASP Chi-restraints excluded: chain AO residue 19 VAL Chi-restraints excluded: chain AO residue 38 GLU Chi-restraints excluded: chain AO residue 85 ASN Chi-restraints excluded: chain AO residue 108 LEU Chi-restraints excluded: chain AO residue 196 GLN Chi-restraints excluded: chain AP residue 5 ASP Chi-restraints excluded: chain AP residue 40 LEU Chi-restraints excluded: chain AP residue 155 THR Chi-restraints excluded: chain AP residue 188 LEU Chi-restraints excluded: chain AQ residue 118 LEU Chi-restraints excluded: chain AR residue 5 ASP Chi-restraints excluded: chain AR residue 195 ASN Chi-restraints excluded: chain AS residue 93 ARG Chi-restraints excluded: chain AS residue 177 ASP Chi-restraints excluded: chain AT residue 19 VAL Chi-restraints excluded: chain AT residue 27 LYS Chi-restraints excluded: chain AT residue 43 LEU Chi-restraints excluded: chain AT residue 152 LEU Chi-restraints excluded: chain AT residue 193 ILE Chi-restraints excluded: chain AT residue 203 SER Chi-restraints excluded: chain AU residue 5 ASP Chi-restraints excluded: chain AU residue 7 LEU Chi-restraints excluded: chain AU residue 19 VAL Chi-restraints excluded: chain AU residue 30 GLU Chi-restraints excluded: chain AU residue 38 GLU Chi-restraints excluded: chain AU residue 85 ASN Chi-restraints excluded: chain AU residue 108 LEU Chi-restraints excluded: chain AU residue 121 ASN Chi-restraints excluded: chain AU residue 196 GLN Chi-restraints excluded: chain AV residue 5 ASP Chi-restraints excluded: chain AV residue 40 LEU Chi-restraints excluded: chain AV residue 188 LEU Chi-restraints excluded: chain AV residue 200 LEU Chi-restraints excluded: chain AW residue 118 LEU Chi-restraints excluded: chain AW residue 176 LEU Chi-restraints excluded: chain AX residue 5 ASP Chi-restraints excluded: chain AX residue 53 GLU Chi-restraints excluded: chain AX residue 203 SER Chi-restraints excluded: chain AY residue 15 LEU Chi-restraints excluded: chain AY residue 177 ASP Chi-restraints excluded: chain AZ residue 19 VAL Chi-restraints excluded: chain AZ residue 117 ASN Chi-restraints excluded: chain AZ residue 149 ASN Chi-restraints excluded: chain AZ residue 152 LEU Chi-restraints excluded: chain AZ residue 193 ILE Chi-restraints excluded: chain A0 residue 7 LEU Chi-restraints excluded: chain A0 residue 30 GLU Chi-restraints excluded: chain A0 residue 85 ASN Chi-restraints excluded: chain A0 residue 96 SER Chi-restraints excluded: chain A0 residue 196 GLN Chi-restraints excluded: chain A1 residue 40 LEU Chi-restraints excluded: chain A1 residue 116 GLU Chi-restraints excluded: chain A1 residue 125 LEU Chi-restraints excluded: chain A1 residue 166 SER Chi-restraints excluded: chain A1 residue 188 LEU Chi-restraints excluded: chain A2 residue 85 ASN Chi-restraints excluded: chain A2 residue 118 LEU Chi-restraints excluded: chain A2 residue 140 GLN Chi-restraints excluded: chain A2 residue 193 ILE Chi-restraints excluded: chain A3 residue 118 LEU Chi-restraints excluded: chain A3 residue 203 SER Chi-restraints excluded: chain A4 residue 152 LEU Chi-restraints excluded: chain A4 residue 168 PHE Chi-restraints excluded: chain A4 residue 177 ASP Chi-restraints excluded: chain A5 residue 19 VAL Chi-restraints excluded: chain A5 residue 43 LEU Chi-restraints excluded: chain A5 residue 45 GLN Chi-restraints excluded: chain A6 residue 5 ASP Chi-restraints excluded: chain A6 residue 24 ASP Chi-restraints excluded: chain A6 residue 144 LYS Chi-restraints excluded: chain A6 residue 196 GLN Chi-restraints excluded: chain A7 residue 40 LEU Chi-restraints excluded: chain A7 residue 61 LEU Chi-restraints excluded: chain A7 residue 188 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2016 random chunks: chunk 980 optimal weight: 1.9990 chunk 1270 optimal weight: 0.9990 chunk 1703 optimal weight: 8.9990 chunk 489 optimal weight: 1.9990 chunk 1474 optimal weight: 1.9990 chunk 236 optimal weight: 0.9990 chunk 444 optimal weight: 5.9990 chunk 1601 optimal weight: 0.9980 chunk 670 optimal weight: 9.9990 chunk 1644 optimal weight: 5.9990 chunk 202 optimal weight: 5.9990 overall best weight: 1.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 140 GLN ** D 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 196 GLN ** D 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 85 ASN ** J 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 196 GLN ** Q 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 45 GLN ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 183 GLN ** T 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 196 GLN ** W 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 111 GLN ** 2 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 196 GLN ** 2 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 196 GLN ** 6 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 85 ASN ** 6 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 196 GLN 9 66 GLN ** 9 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 149 ASN ** 9 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 121 ASN ** b 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 196 GLN ** f 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 45 GLN ** g 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 183 GLN ** h 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 196 GLN ** l 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 196 GLN ** q 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 196 GLN ** u 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 196 GLN x 66 GLN ** x 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 149 ASN ** x 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 121 ASN ** z 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 196 GLN ** AD 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 45 GLN AE 59 GLN ** AE 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 183 GLN ** AG 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 196 GLN ** AJ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 31 GLN ** AL 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 121 ASN ** AL 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 196 GLN ** AO 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 196 GLN ** AS 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AT 173 ASN ** AU 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 196 GLN ** AV 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 117 ASN ** AX 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 45 GLN AZ 111 GLN ** AZ 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 81 ASN ** A1 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 105 GLN ** A2 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A5 153 GLN ** A5 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 196 GLN ** A6 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A7 153 GLN Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3784 r_free = 0.3784 target = 0.087490 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3499 r_free = 0.3499 target = 0.068065 restraints weight = 600306.143| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 24)----------------| | r_work = 0.3521 r_free = 0.3521 target = 0.069155 restraints weight = 433986.341| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3542 r_free = 0.3542 target = 0.070388 restraints weight = 338270.177| |-----------------------------------------------------------------------------| r_work (final): 0.3525 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8375 moved from start: 1.0322 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.068 158992 Z= 0.296 Angle : 1.195 22.562 213440 Z= 0.627 Chirality : 0.053 0.461 24752 Planarity : 0.005 0.123 28560 Dihedral : 6.759 179.528 22192 Min Nonbonded Distance : 2.017 Molprobity Statistics. All-atom Clashscore : 33.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.56 % Favored : 98.44 % Rotamer: Outliers : 2.59 % Allowed : 37.17 % Favored : 60.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.62 (0.06), residues: 20384 helix: 1.33 (0.04), residues: 19056 sheet: None (None), residues: 0 loop : -1.90 (0.15), residues: 1328 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.067 0.003 TRP O 71 PHE 0.064 0.003 PHEAY 168 TYR 0.049 0.003 TYRAU 104 ARG 0.023 0.001 ARGAJ 56 =============================================================================== Job complete usr+sys time: 143539.09 seconds wall clock time: 2440 minutes 54.59 seconds (146454.59 seconds total)