Starting phenix.real_space_refine on Sun Mar 24 14:53:48 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7o3x_12711/03_2024/7o3x_12711_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7o3x_12711/03_2024/7o3x_12711.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7o3x_12711/03_2024/7o3x_12711.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7o3x_12711/03_2024/7o3x_12711.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7o3x_12711/03_2024/7o3x_12711_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7o3x_12711/03_2024/7o3x_12711_updated.pdb" } resolution = 3.9 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 30 5.49 5 S 450 5.16 5 C 90150 2.51 5 N 27450 2.21 5 O 30315 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 38": "OE1" <-> "OE2" Residue "A GLU 58": "OE1" <-> "OE2" Residue "A GLU 67": "OE1" <-> "OE2" Residue "A GLU 72": "OE1" <-> "OE2" Residue "A GLU 131": "OE1" <-> "OE2" Residue "A GLU 187": "OE1" <-> "OE2" Residue "A GLU 194": "OE1" <-> "OE2" Residue "A GLU 201": "OE1" <-> "OE2" Residue "A GLU 207": "OE1" <-> "OE2" Residue "A GLU 209": "OE1" <-> "OE2" Residue "B GLU 84": "OE1" <-> "OE2" Residue "B GLU 187": "OE1" <-> "OE2" Residue "B GLU 201": "OE1" <-> "OE2" Residue "B GLU 207": "OE1" <-> "OE2" Residue "B GLU 209": "OE1" <-> "OE2" Residue "D GLU 30": "OE1" <-> "OE2" Residue "D GLU 38": "OE1" <-> "OE2" Residue "D GLU 53": "OE1" <-> "OE2" Residue "D GLU 54": "OE1" <-> "OE2" Residue "D ARG 60": "NH1" <-> "NH2" Residue "D GLU 67": "OE1" <-> "OE2" Residue "D GLU 72": "OE1" <-> "OE2" Residue "D GLU 84": "OE1" <-> "OE2" Residue "D ARG 93": "NH1" <-> "NH2" Residue "D GLU 116": "OE1" <-> "OE2" Residue "D GLU 126": "OE1" <-> "OE2" Residue "D GLU 169": "OE1" <-> "OE2" Residue "D GLU 172": "OE1" <-> "OE2" Residue "D GLU 194": "OE1" <-> "OE2" Residue "D GLU 201": "OE1" <-> "OE2" Residue "C GLU 23": "OE1" <-> "OE2" Residue "C GLU 38": "OE1" <-> "OE2" Residue "C GLU 53": "OE1" <-> "OE2" Residue "C GLU 58": "OE1" <-> "OE2" Residue "C GLU 72": "OE1" <-> "OE2" Residue "C GLU 84": "OE1" <-> "OE2" Residue "C GLU 151": "OE1" <-> "OE2" Residue "C GLU 172": "OE1" <-> "OE2" Residue "C GLU 179": "OE1" <-> "OE2" Residue "C GLU 187": "OE1" <-> "OE2" Residue "C GLU 201": "OE1" <-> "OE2" Residue "C GLU 207": "OE1" <-> "OE2" Residue "E GLU 23": "OE1" <-> "OE2" Residue "E GLU 26": "OE1" <-> "OE2" Residue "E GLU 38": "OE1" <-> "OE2" Residue "E GLU 53": "OE1" <-> "OE2" Residue "E GLU 54": "OE1" <-> "OE2" Residue "E GLU 58": "OE1" <-> "OE2" Residue "E GLU 67": "OE1" <-> "OE2" Residue "E GLU 89": "OE1" <-> "OE2" Residue "E GLU 126": "OE1" <-> "OE2" Residue "E GLU 131": "OE1" <-> "OE2" Residue "E GLU 169": "OE1" <-> "OE2" Residue "E GLU 194": "OE1" <-> "OE2" Residue "E GLU 201": "OE1" <-> "OE2" Residue "F GLU 26": "OE1" <-> "OE2" Residue "F GLU 38": "OE1" <-> "OE2" Residue "F GLU 53": "OE1" <-> "OE2" Residue "F GLU 58": "OE1" <-> "OE2" Residue "F GLU 72": "OE1" <-> "OE2" Residue "F GLU 89": "OE1" <-> "OE2" Residue "F GLU 131": "OE1" <-> "OE2" Residue "F GLU 172": "OE1" <-> "OE2" Residue "F GLU 194": "OE1" <-> "OE2" Residue "G GLU 38": "OE1" <-> "OE2" Residue "G GLU 58": "OE1" <-> "OE2" Residue "G GLU 67": "OE1" <-> "OE2" Residue "G GLU 72": "OE1" <-> "OE2" Residue "G GLU 131": "OE1" <-> "OE2" Residue "G GLU 187": "OE1" <-> "OE2" Residue "G GLU 194": "OE1" <-> "OE2" Residue "G GLU 201": "OE1" <-> "OE2" Residue "G GLU 207": "OE1" <-> "OE2" Residue "G GLU 209": "OE1" <-> "OE2" Residue "H GLU 84": "OE1" <-> "OE2" Residue "H GLU 187": "OE1" <-> "OE2" Residue "H GLU 201": "OE1" <-> "OE2" Residue "H GLU 207": "OE1" <-> "OE2" Residue "H GLU 209": "OE1" <-> "OE2" Residue "I GLU 30": "OE1" <-> "OE2" Residue "I GLU 38": "OE1" <-> "OE2" Residue "I GLU 53": "OE1" <-> "OE2" Residue "I GLU 54": "OE1" <-> "OE2" Residue "I ARG 60": "NH1" <-> "NH2" Residue "I GLU 67": "OE1" <-> "OE2" Residue "I GLU 72": "OE1" <-> "OE2" Residue "I GLU 84": "OE1" <-> "OE2" Residue "I ARG 93": "NH1" <-> "NH2" Residue "I GLU 116": "OE1" <-> "OE2" Residue "I GLU 126": "OE1" <-> "OE2" Residue "I GLU 169": "OE1" <-> "OE2" Residue "I GLU 172": "OE1" <-> "OE2" Residue "I GLU 194": "OE1" <-> "OE2" Residue "I GLU 201": "OE1" <-> "OE2" Residue "J GLU 23": "OE1" <-> "OE2" Residue "J GLU 38": "OE1" <-> "OE2" Residue "J GLU 53": "OE1" <-> "OE2" Residue "J GLU 58": "OE1" <-> "OE2" Residue "J GLU 72": "OE1" <-> "OE2" Residue "J GLU 84": "OE1" <-> "OE2" Residue "J GLU 151": "OE1" <-> "OE2" Residue "J GLU 172": "OE1" <-> "OE2" Residue "J GLU 179": "OE1" <-> "OE2" Residue "J GLU 187": "OE1" <-> "OE2" Residue "J GLU 201": "OE1" <-> "OE2" Residue "J GLU 207": "OE1" <-> "OE2" Residue "K GLU 23": "OE1" <-> "OE2" Residue "K GLU 26": "OE1" <-> "OE2" Residue "K GLU 38": "OE1" <-> "OE2" Residue "K GLU 53": "OE1" <-> "OE2" Residue "K GLU 54": "OE1" <-> "OE2" Residue "K GLU 58": "OE1" <-> "OE2" Residue "K GLU 67": "OE1" <-> "OE2" Residue "K GLU 89": "OE1" <-> "OE2" Residue "K GLU 126": "OE1" <-> "OE2" Residue "K GLU 131": "OE1" <-> "OE2" Residue "K GLU 169": "OE1" <-> "OE2" Residue "K GLU 194": "OE1" <-> "OE2" Residue "K GLU 201": "OE1" <-> "OE2" Residue "L GLU 26": "OE1" <-> "OE2" Residue "L GLU 38": "OE1" <-> "OE2" Residue "L GLU 53": "OE1" <-> "OE2" Residue "L GLU 58": "OE1" <-> "OE2" Residue "L GLU 72": "OE1" <-> "OE2" Residue "L GLU 89": "OE1" <-> "OE2" Residue "L GLU 131": "OE1" <-> "OE2" Residue "L GLU 172": "OE1" <-> "OE2" Residue "L GLU 194": "OE1" <-> "OE2" Residue "M GLU 38": "OE1" <-> "OE2" Residue "M GLU 58": "OE1" <-> "OE2" Residue "M GLU 67": "OE1" <-> "OE2" Residue "M GLU 72": "OE1" <-> "OE2" Residue "M GLU 131": "OE1" <-> "OE2" Residue "M GLU 187": "OE1" <-> "OE2" Residue "M GLU 194": "OE1" <-> "OE2" Residue "M GLU 201": "OE1" <-> "OE2" Residue "M GLU 207": "OE1" <-> "OE2" Residue "M GLU 209": "OE1" <-> "OE2" Residue "N GLU 84": "OE1" <-> "OE2" Residue "N GLU 187": "OE1" <-> "OE2" Residue "N GLU 201": "OE1" <-> "OE2" Residue "N GLU 207": "OE1" <-> "OE2" Residue "N GLU 209": "OE1" <-> "OE2" Residue "O GLU 30": "OE1" <-> "OE2" Residue "O GLU 38": "OE1" <-> "OE2" Residue "O GLU 53": "OE1" <-> "OE2" Residue "O GLU 54": "OE1" <-> "OE2" Residue "O ARG 60": "NH1" <-> "NH2" Residue "O GLU 67": "OE1" <-> "OE2" Residue "O GLU 72": "OE1" <-> "OE2" Residue "O GLU 84": "OE1" <-> "OE2" Residue "O ARG 93": "NH1" <-> "NH2" Residue "O GLU 116": "OE1" <-> "OE2" Residue "O GLU 126": "OE1" <-> "OE2" Residue "O GLU 169": "OE1" <-> "OE2" Residue "O GLU 172": "OE1" <-> "OE2" Residue "O GLU 194": "OE1" <-> "OE2" Residue "O GLU 201": "OE1" <-> "OE2" Residue "P GLU 23": "OE1" <-> "OE2" Residue "P GLU 38": "OE1" <-> "OE2" Residue "P GLU 53": "OE1" <-> "OE2" Residue "P GLU 58": "OE1" <-> "OE2" Residue "P GLU 72": "OE1" <-> "OE2" Residue "P GLU 84": "OE1" <-> "OE2" Residue "P GLU 151": "OE1" <-> "OE2" Residue "P GLU 172": "OE1" <-> "OE2" Residue "P GLU 179": "OE1" <-> "OE2" Residue "P GLU 187": "OE1" <-> "OE2" Residue "P GLU 201": "OE1" <-> "OE2" Residue "P GLU 207": "OE1" <-> "OE2" Residue "Q GLU 23": "OE1" <-> "OE2" Residue "Q GLU 26": "OE1" <-> "OE2" Residue "Q GLU 38": "OE1" <-> "OE2" Residue "Q GLU 53": "OE1" <-> "OE2" Residue "Q GLU 54": "OE1" <-> "OE2" Residue "Q GLU 58": "OE1" <-> "OE2" Residue "Q GLU 67": "OE1" <-> "OE2" Residue "Q GLU 89": "OE1" <-> "OE2" Residue "Q GLU 126": "OE1" <-> "OE2" Residue "Q GLU 131": "OE1" <-> "OE2" Residue "Q GLU 169": "OE1" <-> "OE2" Residue "Q GLU 194": "OE1" <-> "OE2" Residue "Q GLU 201": "OE1" <-> "OE2" Residue "R GLU 26": "OE1" <-> "OE2" Residue "R GLU 38": "OE1" <-> "OE2" Residue "R GLU 53": "OE1" <-> "OE2" Residue "R GLU 58": "OE1" <-> "OE2" Residue "R GLU 72": "OE1" <-> "OE2" Residue "R GLU 89": "OE1" <-> "OE2" Residue "R GLU 131": "OE1" <-> "OE2" Residue "R GLU 172": "OE1" <-> "OE2" Residue "R GLU 194": "OE1" <-> "OE2" Residue "S GLU 38": "OE1" <-> "OE2" Residue "S GLU 58": "OE1" <-> "OE2" Residue "S GLU 67": "OE1" <-> "OE2" Residue "S GLU 72": "OE1" <-> "OE2" Residue "S GLU 131": "OE1" <-> "OE2" Residue "S GLU 187": "OE1" <-> "OE2" Residue "S GLU 194": "OE1" <-> "OE2" Residue "S GLU 201": "OE1" <-> "OE2" Residue "S GLU 207": "OE1" <-> "OE2" Residue "S GLU 209": "OE1" <-> "OE2" Residue "T GLU 84": "OE1" <-> "OE2" Residue "T GLU 187": "OE1" <-> "OE2" Residue "T GLU 201": "OE1" <-> "OE2" Residue "T GLU 207": "OE1" <-> "OE2" Residue "T GLU 209": "OE1" <-> "OE2" Residue "U GLU 30": "OE1" <-> "OE2" Residue "U GLU 38": "OE1" <-> "OE2" Residue "U GLU 53": "OE1" <-> "OE2" Residue "U GLU 54": "OE1" <-> "OE2" Residue "U ARG 60": "NH1" <-> "NH2" Residue "U GLU 67": "OE1" <-> "OE2" Residue "U GLU 72": "OE1" <-> "OE2" Residue "U GLU 84": "OE1" <-> "OE2" Residue "U ARG 93": "NH1" <-> "NH2" Residue "U GLU 116": "OE1" <-> "OE2" Residue "U GLU 126": "OE1" <-> "OE2" Residue "U GLU 169": "OE1" <-> "OE2" Residue "U GLU 172": "OE1" <-> "OE2" Residue "U GLU 194": "OE1" <-> "OE2" Residue "U GLU 201": "OE1" <-> "OE2" Residue "V GLU 23": "OE1" <-> "OE2" Residue "V GLU 38": "OE1" <-> "OE2" Residue "V GLU 53": "OE1" <-> "OE2" Residue "V GLU 58": "OE1" <-> "OE2" Residue "V GLU 72": "OE1" <-> "OE2" Residue "V GLU 84": "OE1" <-> "OE2" Residue "V GLU 151": "OE1" <-> "OE2" Residue "V GLU 172": "OE1" <-> "OE2" Residue "V GLU 179": "OE1" <-> "OE2" Residue "V GLU 187": "OE1" <-> "OE2" Residue "V GLU 201": "OE1" <-> "OE2" Residue "V GLU 207": "OE1" <-> "OE2" Residue "W GLU 23": "OE1" <-> "OE2" Residue "W GLU 26": "OE1" <-> "OE2" Residue "W GLU 38": "OE1" <-> "OE2" Residue "W GLU 53": "OE1" <-> "OE2" Residue "W GLU 54": "OE1" <-> "OE2" Residue "W GLU 58": "OE1" <-> "OE2" Residue "W GLU 67": "OE1" <-> "OE2" Residue "W GLU 89": "OE1" <-> "OE2" Residue "W GLU 126": "OE1" <-> "OE2" Residue "W GLU 131": "OE1" <-> "OE2" Residue "W GLU 169": "OE1" <-> "OE2" Residue "W GLU 194": "OE1" <-> "OE2" Residue "W GLU 201": "OE1" <-> "OE2" Residue "X GLU 26": "OE1" <-> "OE2" Residue "X GLU 38": "OE1" <-> "OE2" Residue "X GLU 53": "OE1" <-> "OE2" Residue "X GLU 58": "OE1" <-> "OE2" Residue "X GLU 72": "OE1" <-> "OE2" Residue "X GLU 89": "OE1" <-> "OE2" Residue "X GLU 131": "OE1" <-> "OE2" Residue "X GLU 172": "OE1" <-> "OE2" Residue "X GLU 194": "OE1" <-> "OE2" Residue "Y GLU 38": "OE1" <-> "OE2" Residue "Y GLU 58": "OE1" <-> "OE2" Residue "Y GLU 67": "OE1" <-> "OE2" Residue "Y GLU 72": "OE1" <-> "OE2" Residue "Y GLU 131": "OE1" <-> "OE2" Residue "Y GLU 187": "OE1" <-> "OE2" Residue "Y GLU 194": "OE1" <-> "OE2" Residue "Y GLU 201": "OE1" <-> "OE2" Residue "Y GLU 207": "OE1" <-> "OE2" Residue "Y GLU 209": "OE1" <-> "OE2" Residue "Z GLU 84": "OE1" <-> "OE2" Residue "Z GLU 187": "OE1" <-> "OE2" Residue "Z GLU 201": "OE1" <-> "OE2" Residue "Z GLU 207": "OE1" <-> "OE2" Residue "Z GLU 209": "OE1" <-> "OE2" Residue "0 GLU 30": "OE1" <-> "OE2" Residue "0 GLU 38": "OE1" <-> "OE2" Residue "0 GLU 53": "OE1" <-> "OE2" Residue "0 GLU 54": "OE1" <-> "OE2" Residue "0 ARG 60": "NH1" <-> "NH2" Residue "0 GLU 67": "OE1" <-> "OE2" Residue "0 GLU 72": "OE1" <-> "OE2" Residue "0 GLU 84": "OE1" <-> "OE2" Residue "0 ARG 93": "NH1" <-> "NH2" Residue "0 GLU 116": "OE1" <-> "OE2" Residue "0 GLU 126": "OE1" <-> "OE2" Residue "0 GLU 169": "OE1" <-> "OE2" Residue "0 GLU 172": "OE1" <-> "OE2" Residue "0 GLU 194": "OE1" <-> "OE2" Residue "0 GLU 201": "OE1" <-> "OE2" Residue "1 GLU 23": "OE1" <-> "OE2" Residue "1 GLU 38": "OE1" <-> "OE2" Residue "1 GLU 53": "OE1" <-> "OE2" Residue "1 GLU 58": "OE1" <-> "OE2" Residue "1 GLU 72": "OE1" <-> "OE2" Residue "1 GLU 84": "OE1" <-> "OE2" Residue "1 GLU 151": "OE1" <-> "OE2" Residue "1 GLU 172": "OE1" <-> "OE2" Residue "1 GLU 179": "OE1" <-> "OE2" Residue "1 GLU 187": "OE1" <-> "OE2" Residue "1 GLU 201": "OE1" <-> "OE2" Residue "1 GLU 207": "OE1" <-> "OE2" Residue "2 GLU 23": "OE1" <-> "OE2" Residue "2 GLU 26": "OE1" <-> "OE2" Residue "2 GLU 38": "OE1" <-> "OE2" Residue "2 GLU 53": "OE1" <-> "OE2" Residue "2 GLU 54": "OE1" <-> "OE2" Residue "2 GLU 58": "OE1" <-> "OE2" Residue "2 GLU 67": "OE1" <-> "OE2" Residue "2 GLU 89": "OE1" <-> "OE2" Residue "2 GLU 126": "OE1" <-> "OE2" Residue "2 GLU 131": "OE1" <-> "OE2" Residue "2 GLU 169": "OE1" <-> "OE2" Residue "2 GLU 194": "OE1" <-> "OE2" Residue "2 GLU 201": "OE1" <-> "OE2" Residue "3 GLU 26": "OE1" <-> "OE2" Residue "3 GLU 38": "OE1" <-> "OE2" Residue "3 GLU 53": "OE1" <-> "OE2" Residue "3 GLU 58": "OE1" <-> "OE2" Residue "3 GLU 72": "OE1" <-> "OE2" Residue "3 GLU 89": "OE1" <-> "OE2" Residue "3 GLU 131": "OE1" <-> "OE2" Residue "3 GLU 172": "OE1" <-> "OE2" Residue "3 GLU 194": "OE1" <-> "OE2" Residue "4 GLU 38": "OE1" <-> "OE2" Residue "4 GLU 58": "OE1" <-> "OE2" Residue "4 GLU 67": "OE1" <-> "OE2" Residue "4 GLU 72": "OE1" <-> "OE2" Residue "4 GLU 131": "OE1" <-> "OE2" Residue "4 GLU 187": "OE1" <-> "OE2" Residue "4 GLU 194": "OE1" <-> "OE2" Residue "4 GLU 201": "OE1" <-> "OE2" Residue "4 GLU 207": "OE1" <-> "OE2" Residue "4 GLU 209": "OE1" <-> "OE2" Residue "5 GLU 84": "OE1" <-> "OE2" Residue "5 GLU 187": "OE1" <-> "OE2" Residue "5 GLU 201": "OE1" <-> "OE2" Residue "5 GLU 207": "OE1" <-> "OE2" Residue "5 GLU 209": "OE1" <-> "OE2" Residue "6 GLU 30": "OE1" <-> "OE2" Residue "6 GLU 38": "OE1" <-> "OE2" Residue "6 GLU 53": "OE1" <-> "OE2" Residue "6 GLU 54": "OE1" <-> "OE2" Residue "6 ARG 60": "NH1" <-> "NH2" Residue "6 GLU 67": "OE1" <-> "OE2" Residue "6 GLU 72": "OE1" <-> "OE2" Residue "6 GLU 84": "OE1" <-> "OE2" Residue "6 ARG 93": "NH1" <-> "NH2" Residue "6 GLU 116": "OE1" <-> "OE2" Residue "6 GLU 126": "OE1" <-> "OE2" Residue "6 GLU 169": "OE1" <-> "OE2" Residue "6 GLU 172": "OE1" <-> "OE2" Residue "6 GLU 194": "OE1" <-> "OE2" Residue "6 GLU 201": "OE1" <-> "OE2" Residue "7 GLU 23": "OE1" <-> "OE2" Residue "7 GLU 38": "OE1" <-> "OE2" Residue "7 GLU 53": "OE1" <-> "OE2" Residue "7 GLU 58": "OE1" <-> "OE2" Residue "7 GLU 72": "OE1" <-> "OE2" Residue "7 GLU 84": "OE1" <-> "OE2" Residue "7 GLU 151": "OE1" <-> "OE2" Residue "7 GLU 172": "OE1" <-> "OE2" Residue "7 GLU 179": "OE1" <-> "OE2" Residue "7 GLU 187": "OE1" <-> "OE2" Residue "7 GLU 201": "OE1" <-> "OE2" Residue "7 GLU 207": "OE1" <-> "OE2" Residue "8 GLU 23": "OE1" <-> "OE2" Residue "8 GLU 26": "OE1" <-> "OE2" Residue "8 GLU 38": "OE1" <-> "OE2" Residue "8 GLU 53": "OE1" <-> "OE2" Residue "8 GLU 54": "OE1" <-> "OE2" Residue "8 GLU 58": "OE1" <-> "OE2" Residue "8 GLU 67": "OE1" <-> "OE2" Residue "8 GLU 89": "OE1" <-> "OE2" Residue "8 GLU 126": "OE1" <-> "OE2" Residue "8 GLU 131": "OE1" <-> "OE2" Residue "8 GLU 169": "OE1" <-> "OE2" Residue "8 GLU 194": "OE1" <-> "OE2" Residue "8 GLU 201": "OE1" <-> "OE2" Residue "9 GLU 26": "OE1" <-> "OE2" Residue "9 GLU 38": "OE1" <-> "OE2" Residue "9 GLU 53": "OE1" <-> "OE2" Residue "9 GLU 58": "OE1" <-> "OE2" Residue "9 GLU 72": "OE1" <-> "OE2" Residue "9 GLU 89": "OE1" <-> "OE2" Residue "9 GLU 131": "OE1" <-> "OE2" Residue "9 GLU 172": "OE1" <-> "OE2" Residue "9 GLU 194": "OE1" <-> "OE2" Residue "a GLU 38": "OE1" <-> "OE2" Residue "a GLU 58": "OE1" <-> "OE2" Residue "a GLU 67": "OE1" <-> "OE2" Residue "a GLU 72": "OE1" <-> "OE2" Residue "a GLU 131": "OE1" <-> "OE2" Residue "a GLU 187": "OE1" <-> "OE2" Residue "a GLU 194": "OE1" <-> "OE2" Residue "a GLU 201": "OE1" <-> "OE2" Residue "a GLU 207": "OE1" <-> "OE2" Residue "a GLU 209": "OE1" <-> "OE2" Residue "b GLU 84": "OE1" <-> "OE2" Residue "b GLU 187": "OE1" <-> "OE2" Residue "b GLU 201": "OE1" <-> "OE2" Residue "b GLU 207": "OE1" <-> "OE2" Residue "b GLU 209": "OE1" <-> "OE2" Residue "c GLU 30": "OE1" <-> "OE2" Residue "c GLU 38": "OE1" <-> "OE2" Residue "c GLU 53": "OE1" <-> "OE2" Residue "c GLU 54": "OE1" <-> "OE2" Residue "c ARG 60": "NH1" <-> "NH2" Residue "c GLU 67": "OE1" <-> "OE2" Residue "c GLU 72": "OE1" <-> "OE2" Residue "c GLU 84": "OE1" <-> "OE2" Residue "c ARG 93": "NH1" <-> "NH2" Residue "c GLU 116": "OE1" <-> "OE2" Residue "c GLU 126": "OE1" <-> "OE2" Residue "c GLU 169": "OE1" <-> "OE2" Residue "c GLU 172": "OE1" <-> "OE2" Residue "c GLU 194": "OE1" <-> "OE2" Residue "c GLU 201": "OE1" <-> "OE2" Residue "d GLU 23": "OE1" <-> "OE2" Residue "d GLU 38": "OE1" <-> "OE2" Residue "d GLU 53": "OE1" <-> "OE2" Residue "d GLU 58": "OE1" <-> "OE2" Residue "d GLU 72": "OE1" <-> "OE2" Residue "d GLU 84": "OE1" <-> "OE2" Residue "d GLU 151": "OE1" <-> "OE2" Residue "d GLU 172": "OE1" <-> "OE2" Residue "d GLU 179": "OE1" <-> "OE2" Residue "d GLU 187": "OE1" <-> "OE2" Residue "d GLU 201": "OE1" <-> "OE2" Residue "d GLU 207": "OE1" <-> "OE2" Residue "e GLU 23": "OE1" <-> "OE2" Residue "e GLU 26": "OE1" <-> "OE2" Residue "e GLU 38": "OE1" <-> "OE2" Residue "e GLU 53": "OE1" <-> "OE2" Residue "e GLU 54": "OE1" <-> "OE2" Residue "e GLU 58": "OE1" <-> "OE2" Residue "e GLU 67": "OE1" <-> "OE2" Residue "e GLU 89": "OE1" <-> "OE2" Residue "e GLU 126": "OE1" <-> "OE2" Residue "e GLU 131": "OE1" <-> "OE2" Residue "e GLU 169": "OE1" <-> "OE2" Residue "e GLU 194": "OE1" <-> "OE2" Residue "e GLU 201": "OE1" <-> "OE2" Residue "f GLU 26": "OE1" <-> "OE2" Residue "f GLU 38": "OE1" <-> "OE2" Residue "f GLU 53": "OE1" <-> "OE2" Residue "f GLU 58": "OE1" <-> "OE2" Residue "f GLU 72": "OE1" <-> "OE2" Residue "f GLU 89": "OE1" <-> "OE2" Residue "f GLU 131": "OE1" <-> "OE2" Residue "f GLU 172": "OE1" <-> "OE2" Residue "f GLU 194": "OE1" <-> "OE2" Residue "g GLU 38": "OE1" <-> "OE2" Residue "g GLU 58": "OE1" <-> "OE2" Residue "g GLU 67": "OE1" <-> "OE2" Residue "g GLU 72": "OE1" <-> "OE2" Residue "g GLU 131": "OE1" <-> "OE2" Residue "g GLU 187": "OE1" <-> "OE2" Residue "g GLU 194": "OE1" <-> "OE2" Residue "g GLU 201": "OE1" <-> "OE2" Residue "g GLU 207": "OE1" <-> "OE2" Residue "g GLU 209": "OE1" <-> "OE2" Residue "h GLU 84": "OE1" <-> "OE2" Residue "h GLU 187": "OE1" <-> "OE2" Residue "h GLU 201": "OE1" <-> "OE2" Residue "h GLU 207": "OE1" <-> "OE2" Residue "h GLU 209": "OE1" <-> "OE2" Residue "i GLU 30": "OE1" <-> "OE2" Residue "i GLU 38": "OE1" <-> "OE2" Residue "i GLU 53": "OE1" <-> "OE2" Residue "i GLU 54": "OE1" <-> "OE2" Residue "i ARG 60": "NH1" <-> "NH2" Residue "i GLU 67": "OE1" <-> "OE2" Residue "i GLU 72": "OE1" <-> "OE2" Residue "i GLU 84": "OE1" <-> "OE2" Residue "i ARG 93": "NH1" <-> "NH2" Residue "i GLU 116": "OE1" <-> "OE2" Residue "i GLU 126": "OE1" <-> "OE2" Residue "i GLU 169": "OE1" <-> "OE2" Residue "i GLU 172": "OE1" <-> "OE2" Residue "i GLU 194": "OE1" <-> "OE2" Residue "i GLU 201": "OE1" <-> "OE2" Residue "j GLU 23": "OE1" <-> "OE2" Residue "j GLU 38": "OE1" <-> "OE2" Residue "j GLU 53": "OE1" <-> "OE2" Residue "j GLU 58": "OE1" <-> "OE2" Residue "j GLU 72": "OE1" <-> "OE2" Residue "j GLU 84": "OE1" <-> "OE2" Residue "j GLU 151": "OE1" <-> "OE2" Residue "j GLU 172": "OE1" <-> "OE2" Residue "j GLU 179": "OE1" <-> "OE2" Residue "j GLU 187": "OE1" <-> "OE2" Residue "j GLU 201": "OE1" <-> "OE2" Residue "j GLU 207": "OE1" <-> "OE2" Residue "k GLU 23": "OE1" <-> "OE2" Residue "k GLU 26": "OE1" <-> "OE2" Residue "k GLU 38": "OE1" <-> "OE2" Residue "k GLU 53": "OE1" <-> "OE2" Residue "k GLU 54": "OE1" <-> "OE2" Residue "k GLU 58": "OE1" <-> "OE2" Residue "k GLU 67": "OE1" <-> "OE2" Residue "k GLU 89": "OE1" <-> "OE2" Residue "k GLU 126": "OE1" <-> "OE2" Residue "k GLU 131": "OE1" <-> "OE2" Residue "k GLU 169": "OE1" <-> "OE2" Residue "k GLU 194": "OE1" <-> "OE2" Residue "k GLU 201": "OE1" <-> "OE2" Residue "l GLU 26": "OE1" <-> "OE2" Residue "l GLU 38": "OE1" <-> "OE2" Residue "l GLU 53": "OE1" <-> "OE2" Residue "l GLU 58": "OE1" <-> "OE2" Residue "l GLU 72": "OE1" <-> "OE2" Residue "l GLU 89": "OE1" <-> "OE2" Residue "l GLU 131": "OE1" <-> "OE2" Residue "l GLU 172": "OE1" <-> "OE2" Residue "l GLU 194": "OE1" <-> "OE2" Residue "m GLU 38": "OE1" <-> "OE2" Residue "m GLU 58": "OE1" <-> "OE2" Residue "m GLU 67": "OE1" <-> "OE2" Residue "m GLU 72": "OE1" <-> "OE2" Residue "m GLU 131": "OE1" <-> "OE2" Residue "m GLU 187": "OE1" <-> "OE2" Residue "m GLU 194": "OE1" <-> "OE2" Residue "m GLU 201": "OE1" <-> "OE2" Residue "m GLU 207": "OE1" <-> "OE2" Residue "m GLU 209": "OE1" <-> "OE2" Residue "n GLU 84": "OE1" <-> "OE2" Residue "n GLU 187": "OE1" <-> "OE2" Residue "n GLU 201": "OE1" <-> "OE2" Residue "n GLU 207": "OE1" <-> "OE2" Residue "n GLU 209": "OE1" <-> "OE2" Residue "o GLU 30": "OE1" <-> "OE2" Residue "o GLU 38": "OE1" <-> "OE2" Residue "o GLU 53": "OE1" <-> "OE2" Residue "o GLU 54": "OE1" <-> "OE2" Residue "o ARG 60": "NH1" <-> "NH2" Residue "o GLU 67": "OE1" <-> "OE2" Residue "o GLU 72": "OE1" <-> "OE2" Residue "o GLU 84": "OE1" <-> "OE2" Residue "o ARG 93": "NH1" <-> "NH2" Residue "o GLU 116": "OE1" <-> "OE2" Residue "o GLU 126": "OE1" <-> "OE2" Residue "o GLU 169": "OE1" <-> "OE2" Residue "o GLU 172": "OE1" <-> "OE2" Residue "o GLU 194": "OE1" <-> "OE2" Residue "o GLU 201": "OE1" <-> "OE2" Residue "p GLU 23": "OE1" <-> "OE2" Residue "p GLU 38": "OE1" <-> "OE2" Residue "p GLU 53": "OE1" <-> "OE2" Residue "p GLU 58": "OE1" <-> "OE2" Residue "p GLU 72": "OE1" <-> "OE2" Residue "p GLU 84": "OE1" <-> "OE2" Residue "p GLU 151": "OE1" <-> "OE2" Residue "p GLU 172": "OE1" <-> "OE2" Residue "p GLU 179": "OE1" <-> "OE2" Residue "p GLU 187": "OE1" <-> "OE2" Residue "p GLU 201": "OE1" <-> "OE2" Residue "p GLU 207": "OE1" <-> "OE2" Residue "q GLU 23": "OE1" <-> "OE2" Residue "q GLU 26": "OE1" <-> "OE2" Residue "q GLU 38": "OE1" <-> "OE2" Residue "q GLU 53": "OE1" <-> "OE2" Residue "q GLU 54": "OE1" <-> "OE2" Residue "q GLU 58": "OE1" <-> "OE2" Residue "q GLU 67": "OE1" <-> "OE2" Residue "q GLU 89": "OE1" <-> "OE2" Residue "q GLU 126": "OE1" <-> "OE2" Residue "q GLU 131": "OE1" <-> "OE2" Residue "q GLU 169": "OE1" <-> "OE2" Residue "q GLU 194": "OE1" <-> "OE2" Residue "q GLU 201": "OE1" <-> "OE2" Residue "r GLU 26": "OE1" <-> "OE2" Residue "r GLU 38": "OE1" <-> "OE2" Residue "r GLU 53": "OE1" <-> "OE2" Residue "r GLU 58": "OE1" <-> "OE2" Residue "r GLU 72": "OE1" <-> "OE2" Residue "r GLU 89": "OE1" <-> "OE2" Residue "r GLU 131": "OE1" <-> "OE2" Residue "r GLU 172": "OE1" <-> "OE2" Residue "r GLU 194": "OE1" <-> "OE2" Residue "s GLU 38": "OE1" <-> "OE2" Residue "s GLU 58": "OE1" <-> "OE2" Residue "s GLU 67": "OE1" <-> "OE2" Residue "s GLU 72": "OE1" <-> "OE2" Residue "s GLU 131": "OE1" <-> "OE2" Residue "s GLU 187": "OE1" <-> "OE2" Residue "s GLU 194": "OE1" <-> "OE2" Residue "s GLU 201": "OE1" <-> "OE2" Residue "s GLU 207": "OE1" <-> "OE2" Residue "s GLU 209": "OE1" <-> "OE2" Residue "t GLU 84": "OE1" <-> "OE2" Residue "t GLU 187": "OE1" <-> "OE2" Residue "t GLU 201": "OE1" <-> "OE2" Residue "t GLU 207": "OE1" <-> "OE2" Residue "t GLU 209": "OE1" <-> "OE2" Residue "u GLU 30": "OE1" <-> "OE2" Residue "u GLU 38": "OE1" <-> "OE2" Residue "u GLU 53": "OE1" <-> "OE2" Residue "u GLU 54": "OE1" <-> "OE2" Residue "u ARG 60": "NH1" <-> "NH2" Residue "u GLU 67": "OE1" <-> "OE2" Residue "u GLU 72": "OE1" <-> "OE2" Residue "u GLU 84": "OE1" <-> "OE2" Residue "u ARG 93": "NH1" <-> "NH2" Residue "u GLU 116": "OE1" <-> "OE2" Residue "u GLU 126": "OE1" <-> "OE2" Residue "u GLU 169": "OE1" <-> "OE2" Residue "u GLU 172": "OE1" <-> "OE2" Residue "u GLU 194": "OE1" <-> "OE2" Residue "u GLU 201": "OE1" <-> "OE2" Residue "v GLU 23": "OE1" <-> "OE2" Residue "v GLU 38": "OE1" <-> "OE2" Residue "v GLU 53": "OE1" <-> "OE2" Residue "v GLU 58": "OE1" <-> "OE2" Residue "v GLU 72": "OE1" <-> "OE2" Residue "v GLU 84": "OE1" <-> "OE2" Residue "v GLU 151": "OE1" <-> "OE2" Residue "v GLU 172": "OE1" <-> "OE2" Residue "v GLU 179": "OE1" <-> "OE2" Residue "v GLU 187": "OE1" <-> "OE2" Residue "v GLU 201": "OE1" <-> "OE2" Residue "v GLU 207": "OE1" <-> "OE2" Residue "w GLU 23": "OE1" <-> "OE2" Residue "w GLU 26": "OE1" <-> "OE2" Residue "w GLU 38": "OE1" <-> "OE2" Residue "w GLU 53": "OE1" <-> "OE2" Residue "w GLU 54": "OE1" <-> "OE2" Residue "w GLU 58": "OE1" <-> "OE2" Residue "w GLU 67": "OE1" <-> "OE2" Residue "w GLU 89": "OE1" <-> "OE2" Residue "w GLU 126": "OE1" <-> "OE2" Residue "w GLU 131": "OE1" <-> "OE2" Residue "w GLU 169": "OE1" <-> "OE2" Residue "w GLU 194": "OE1" <-> "OE2" Residue "w GLU 201": "OE1" <-> "OE2" Residue "x GLU 26": "OE1" <-> "OE2" Residue "x GLU 38": "OE1" <-> "OE2" Residue "x GLU 53": "OE1" <-> "OE2" Residue "x GLU 58": "OE1" <-> "OE2" Residue "x GLU 72": "OE1" <-> "OE2" Residue "x GLU 89": "OE1" <-> "OE2" Residue "x GLU 131": "OE1" <-> "OE2" Residue "x GLU 172": "OE1" <-> "OE2" Residue "x GLU 194": "OE1" <-> "OE2" Residue "y GLU 38": "OE1" <-> "OE2" Residue "y GLU 58": "OE1" <-> "OE2" Residue "y GLU 67": "OE1" <-> "OE2" Residue "y GLU 72": "OE1" <-> "OE2" Residue "y GLU 131": "OE1" <-> "OE2" Residue "y GLU 187": "OE1" <-> "OE2" Residue "y GLU 194": "OE1" <-> "OE2" Residue "y GLU 201": "OE1" <-> "OE2" Residue "y GLU 207": "OE1" <-> "OE2" Residue "y GLU 209": "OE1" <-> "OE2" Residue "z GLU 84": "OE1" <-> "OE2" Residue "z GLU 187": "OE1" <-> "OE2" Residue "z GLU 201": "OE1" <-> "OE2" Residue "z GLU 207": "OE1" <-> "OE2" Residue "z GLU 209": "OE1" <-> "OE2" Residue "AA GLU 30": "OE1" <-> "OE2" Residue "AA GLU 38": "OE1" <-> "OE2" Residue "AA GLU 53": "OE1" <-> "OE2" Residue "AA GLU 54": "OE1" <-> "OE2" Residue "AA ARG 60": "NH1" <-> "NH2" Residue "AA GLU 67": "OE1" <-> "OE2" Residue "AA GLU 72": "OE1" <-> "OE2" Residue "AA GLU 84": "OE1" <-> "OE2" Residue "AA ARG 93": "NH1" <-> "NH2" Residue "AA GLU 116": "OE1" <-> "OE2" Residue "AA GLU 126": "OE1" <-> "OE2" Residue "AA GLU 169": "OE1" <-> "OE2" Residue "AA GLU 172": "OE1" <-> "OE2" Residue "AA GLU 194": "OE1" <-> "OE2" Residue "AA GLU 201": "OE1" <-> "OE2" Residue "AB GLU 23": "OE1" <-> "OE2" Residue "AB GLU 38": "OE1" <-> "OE2" Residue "AB GLU 53": "OE1" <-> "OE2" Residue "AB GLU 58": "OE1" <-> "OE2" Residue "AB GLU 72": "OE1" <-> "OE2" Residue "AB GLU 84": "OE1" <-> "OE2" Residue "AB GLU 151": "OE1" <-> "OE2" Residue "AB GLU 172": "OE1" <-> "OE2" Residue "AB GLU 179": "OE1" <-> "OE2" Residue "AB GLU 187": "OE1" <-> "OE2" Residue "AB GLU 201": "OE1" <-> "OE2" Residue "AB GLU 207": "OE1" <-> "OE2" Residue "AC GLU 23": "OE1" <-> "OE2" Residue "AC GLU 26": "OE1" <-> "OE2" Residue "AC GLU 38": "OE1" <-> "OE2" Residue "AC GLU 53": "OE1" <-> "OE2" Residue "AC GLU 54": "OE1" <-> "OE2" Residue "AC GLU 58": "OE1" <-> "OE2" Residue "AC GLU 67": "OE1" <-> "OE2" Residue "AC GLU 89": "OE1" <-> "OE2" Residue "AC GLU 126": "OE1" <-> "OE2" Residue "AC GLU 131": "OE1" <-> "OE2" Residue "AC GLU 169": "OE1" <-> "OE2" Residue "AC GLU 194": "OE1" <-> "OE2" Residue "AC GLU 201": "OE1" <-> "OE2" Residue "AD GLU 26": "OE1" <-> "OE2" Residue "AD GLU 38": "OE1" <-> "OE2" Residue "AD GLU 53": "OE1" <-> "OE2" Residue "AD GLU 58": "OE1" <-> "OE2" Residue "AD GLU 72": "OE1" <-> "OE2" Residue "AD GLU 89": "OE1" <-> "OE2" Residue "AD GLU 131": "OE1" <-> "OE2" Residue "AD GLU 172": "OE1" <-> "OE2" Residue "AD GLU 194": "OE1" <-> "OE2" Residue "AE GLU 38": "OE1" <-> "OE2" Residue "AE GLU 58": "OE1" <-> "OE2" Residue "AE GLU 67": "OE1" <-> "OE2" Residue "AE GLU 72": "OE1" <-> "OE2" Residue "AE GLU 131": "OE1" <-> "OE2" Residue "AE GLU 187": "OE1" <-> "OE2" Residue "AE GLU 194": "OE1" <-> "OE2" Residue "AE GLU 201": "OE1" <-> "OE2" Residue "AE GLU 207": "OE1" <-> "OE2" Residue "AE GLU 209": "OE1" <-> "OE2" Residue "AF GLU 84": "OE1" <-> "OE2" Residue "AF GLU 187": "OE1" <-> "OE2" Residue "AF GLU 201": "OE1" <-> "OE2" Residue "AF GLU 207": "OE1" <-> "OE2" Residue "AF GLU 209": "OE1" <-> "OE2" Residue "AG GLU 30": "OE1" <-> "OE2" Residue "AG GLU 38": "OE1" <-> "OE2" Residue "AG GLU 53": "OE1" <-> "OE2" Residue "AG GLU 54": "OE1" <-> "OE2" Residue "AG ARG 60": "NH1" <-> "NH2" Residue "AG GLU 67": "OE1" <-> "OE2" Residue "AG GLU 72": "OE1" <-> "OE2" Residue "AG GLU 84": "OE1" <-> "OE2" Residue "AG ARG 93": "NH1" <-> "NH2" Residue "AG GLU 116": "OE1" <-> "OE2" Residue "AG GLU 126": "OE1" <-> "OE2" Residue "AG GLU 169": "OE1" <-> "OE2" Residue "AG GLU 172": "OE1" <-> "OE2" Residue "AG GLU 194": "OE1" <-> "OE2" Residue "AG GLU 201": "OE1" <-> "OE2" Residue "AH GLU 23": "OE1" <-> "OE2" Residue "AH GLU 38": "OE1" <-> "OE2" Residue "AH GLU 53": "OE1" <-> "OE2" Residue "AH GLU 58": "OE1" <-> "OE2" Residue "AH GLU 72": "OE1" <-> "OE2" Residue "AH GLU 84": "OE1" <-> "OE2" Residue "AH GLU 151": "OE1" <-> "OE2" Residue "AH GLU 172": "OE1" <-> "OE2" Residue "AH GLU 179": "OE1" <-> "OE2" Residue "AH GLU 187": "OE1" <-> "OE2" Residue "AH GLU 201": "OE1" <-> "OE2" Residue "AH GLU 207": "OE1" <-> "OE2" Residue "AI GLU 23": "OE1" <-> "OE2" Residue "AI GLU 26": "OE1" <-> "OE2" Residue "AI GLU 38": "OE1" <-> "OE2" Residue "AI GLU 53": "OE1" <-> "OE2" Residue "AI GLU 54": "OE1" <-> "OE2" Residue "AI GLU 58": "OE1" <-> "OE2" Residue "AI GLU 67": "OE1" <-> "OE2" Residue "AI GLU 89": "OE1" <-> "OE2" Residue "AI GLU 126": "OE1" <-> "OE2" Residue "AI GLU 131": "OE1" <-> "OE2" Residue "AI GLU 169": "OE1" <-> "OE2" Residue "AI GLU 194": "OE1" <-> "OE2" Residue "AI GLU 201": "OE1" <-> "OE2" Residue "AJ GLU 26": "OE1" <-> "OE2" Residue "AJ GLU 38": "OE1" <-> "OE2" Residue "AJ GLU 53": "OE1" <-> "OE2" Residue "AJ GLU 58": "OE1" <-> "OE2" Residue "AJ GLU 72": "OE1" <-> "OE2" Residue "AJ GLU 89": "OE1" <-> "OE2" Residue "AJ GLU 131": "OE1" <-> "OE2" Residue "AJ GLU 172": "OE1" <-> "OE2" Residue "AJ GLU 194": "OE1" <-> "OE2" Residue "AK GLU 38": "OE1" <-> "OE2" Residue "AK GLU 58": "OE1" <-> "OE2" Residue "AK GLU 67": "OE1" <-> "OE2" Residue "AK GLU 72": "OE1" <-> "OE2" Residue "AK GLU 131": "OE1" <-> "OE2" Residue "AK GLU 187": "OE1" <-> "OE2" Residue "AK GLU 194": "OE1" <-> "OE2" Residue "AK GLU 201": "OE1" <-> "OE2" Residue "AK GLU 207": "OE1" <-> "OE2" Residue "AK GLU 209": "OE1" <-> "OE2" Residue "AL GLU 84": "OE1" <-> "OE2" Residue "AL GLU 187": "OE1" <-> "OE2" Residue "AL GLU 201": "OE1" <-> "OE2" Residue "AL GLU 207": "OE1" <-> "OE2" Residue "AL GLU 209": "OE1" <-> "OE2" Residue "AM GLU 30": "OE1" <-> "OE2" Residue "AM GLU 38": "OE1" <-> "OE2" Residue "AM GLU 53": "OE1" <-> "OE2" Residue "AM GLU 54": "OE1" <-> "OE2" Residue "AM ARG 60": "NH1" <-> "NH2" Residue "AM GLU 67": "OE1" <-> "OE2" Residue "AM GLU 72": "OE1" <-> "OE2" Residue "AM GLU 84": "OE1" <-> "OE2" Residue "AM ARG 93": "NH1" <-> "NH2" Residue "AM GLU 116": "OE1" <-> "OE2" Residue "AM GLU 126": "OE1" <-> "OE2" Residue "AM GLU 169": "OE1" <-> "OE2" Residue "AM GLU 172": "OE1" <-> "OE2" Residue "AM GLU 194": "OE1" <-> "OE2" Residue "AM GLU 201": "OE1" <-> "OE2" Residue "AN GLU 23": "OE1" <-> "OE2" Residue "AN GLU 38": "OE1" <-> "OE2" Residue "AN GLU 53": "OE1" <-> "OE2" Residue "AN GLU 58": "OE1" <-> "OE2" Residue "AN GLU 72": "OE1" <-> "OE2" Residue "AN GLU 84": "OE1" <-> "OE2" Residue "AN GLU 151": "OE1" <-> "OE2" Residue "AN GLU 172": "OE1" <-> "OE2" Residue "AN GLU 179": "OE1" <-> "OE2" Residue "AN GLU 187": "OE1" <-> "OE2" Residue "AN GLU 201": "OE1" <-> "OE2" Residue "AN GLU 207": "OE1" <-> "OE2" Residue "AO GLU 23": "OE1" <-> "OE2" Residue "AO GLU 26": "OE1" <-> "OE2" Residue "AO GLU 38": "OE1" <-> "OE2" Residue "AO GLU 53": "OE1" <-> "OE2" Residue "AO GLU 54": "OE1" <-> "OE2" Residue "AO GLU 58": "OE1" <-> "OE2" Residue "AO GLU 67": "OE1" <-> "OE2" Residue "AO GLU 89": "OE1" <-> "OE2" Residue "AO GLU 126": "OE1" <-> "OE2" Residue "AO GLU 131": "OE1" <-> "OE2" Residue "AO GLU 169": "OE1" <-> "OE2" Residue "AO GLU 194": "OE1" <-> "OE2" Residue "AO GLU 201": "OE1" <-> "OE2" Residue "AP GLU 26": "OE1" <-> "OE2" Residue "AP GLU 38": "OE1" <-> "OE2" Residue "AP GLU 53": "OE1" <-> "OE2" Residue "AP GLU 58": "OE1" <-> "OE2" Residue "AP GLU 72": "OE1" <-> "OE2" Residue "AP GLU 89": "OE1" <-> "OE2" Residue "AP GLU 131": "OE1" <-> "OE2" Residue "AP GLU 172": "OE1" <-> "OE2" Residue "AP GLU 194": "OE1" <-> "OE2" Residue "AQ GLU 38": "OE1" <-> "OE2" Residue "AQ GLU 58": "OE1" <-> "OE2" Residue "AQ GLU 67": "OE1" <-> "OE2" Residue "AQ GLU 72": "OE1" <-> "OE2" Residue "AQ GLU 131": "OE1" <-> "OE2" Residue "AQ GLU 187": "OE1" <-> "OE2" Residue "AQ GLU 194": "OE1" <-> "OE2" Residue "AQ GLU 201": "OE1" <-> "OE2" Residue "AQ GLU 207": "OE1" <-> "OE2" Residue "AQ GLU 209": "OE1" <-> "OE2" Residue "AR GLU 84": "OE1" <-> "OE2" Residue "AR GLU 187": "OE1" <-> "OE2" Residue "AR GLU 201": "OE1" <-> "OE2" Residue "AR GLU 207": "OE1" <-> "OE2" Residue "AR GLU 209": "OE1" <-> "OE2" Residue "AS GLU 30": "OE1" <-> "OE2" Residue "AS GLU 38": "OE1" <-> "OE2" Residue "AS GLU 53": "OE1" <-> "OE2" Residue "AS GLU 54": "OE1" <-> "OE2" Residue "AS ARG 60": "NH1" <-> "NH2" Residue "AS GLU 67": "OE1" <-> "OE2" Residue "AS GLU 72": "OE1" <-> "OE2" Residue "AS GLU 84": "OE1" <-> "OE2" Residue "AS ARG 93": "NH1" <-> "NH2" Residue "AS GLU 116": "OE1" <-> "OE2" Residue "AS GLU 126": "OE1" <-> "OE2" Residue "AS GLU 169": "OE1" <-> "OE2" Residue "AS GLU 172": "OE1" <-> "OE2" Residue "AS GLU 194": "OE1" <-> "OE2" Residue "AS GLU 201": "OE1" <-> "OE2" Residue "AT GLU 23": "OE1" <-> "OE2" Residue "AT GLU 38": "OE1" <-> "OE2" Residue "AT GLU 53": "OE1" <-> "OE2" Residue "AT GLU 58": "OE1" <-> "OE2" Residue "AT GLU 72": "OE1" <-> "OE2" Residue "AT GLU 84": "OE1" <-> "OE2" Residue "AT GLU 151": "OE1" <-> "OE2" Residue "AT GLU 172": "OE1" <-> "OE2" Residue "AT GLU 179": "OE1" <-> "OE2" Residue "AT GLU 187": "OE1" <-> "OE2" Residue "AT GLU 201": "OE1" <-> "OE2" Residue "AT GLU 207": "OE1" <-> "OE2" Residue "AU GLU 23": "OE1" <-> "OE2" Residue "AU GLU 26": "OE1" <-> "OE2" Residue "AU GLU 38": "OE1" <-> "OE2" Residue "AU GLU 53": "OE1" <-> "OE2" Residue "AU GLU 54": "OE1" <-> "OE2" Residue "AU GLU 58": "OE1" <-> "OE2" Residue "AU GLU 67": "OE1" <-> "OE2" Residue "AU GLU 89": "OE1" <-> "OE2" Residue "AU GLU 126": "OE1" <-> "OE2" Residue "AU GLU 131": "OE1" <-> "OE2" Residue "AU GLU 169": "OE1" <-> "OE2" Residue "AU GLU 194": "OE1" <-> "OE2" Residue "AU GLU 201": "OE1" <-> "OE2" Residue "AV GLU 26": "OE1" <-> "OE2" Residue "AV GLU 38": "OE1" <-> "OE2" Residue "AV GLU 53": "OE1" <-> "OE2" Residue "AV GLU 58": "OE1" <-> "OE2" Residue "AV GLU 72": "OE1" <-> "OE2" Residue "AV GLU 89": "OE1" <-> "OE2" Residue "AV GLU 131": "OE1" <-> "OE2" Residue "AV GLU 172": "OE1" <-> "OE2" Residue "AV GLU 194": "OE1" <-> "OE2" Residue "AW GLU 38": "OE1" <-> "OE2" Residue "AW GLU 58": "OE1" <-> "OE2" Residue "AW GLU 67": "OE1" <-> "OE2" Residue "AW GLU 72": "OE1" <-> "OE2" Residue "AW GLU 131": "OE1" <-> "OE2" Residue "AW GLU 187": "OE1" <-> "OE2" Residue "AW GLU 194": "OE1" <-> "OE2" Residue "AW GLU 201": "OE1" <-> "OE2" Residue "AW GLU 207": "OE1" <-> "OE2" Residue "AW GLU 209": "OE1" <-> "OE2" Residue "AX GLU 84": "OE1" <-> "OE2" Residue "AX GLU 187": "OE1" <-> "OE2" Residue "AX GLU 201": "OE1" <-> "OE2" Residue "AX GLU 207": "OE1" <-> "OE2" Residue "AX GLU 209": "OE1" <-> "OE2" Residue "AY GLU 30": "OE1" <-> "OE2" Residue "AY GLU 38": "OE1" <-> "OE2" Residue "AY GLU 53": "OE1" <-> "OE2" Residue "AY GLU 54": "OE1" <-> "OE2" Residue "AY ARG 60": "NH1" <-> "NH2" Residue "AY GLU 67": "OE1" <-> "OE2" Residue "AY GLU 72": "OE1" <-> "OE2" Residue "AY GLU 84": "OE1" <-> "OE2" Residue "AY ARG 93": "NH1" <-> "NH2" Residue "AY GLU 116": "OE1" <-> "OE2" Residue "AY GLU 126": "OE1" <-> "OE2" Residue "AY GLU 169": "OE1" <-> "OE2" Residue "AY GLU 172": "OE1" <-> "OE2" Residue "AY GLU 194": "OE1" <-> "OE2" Residue "AY GLU 201": "OE1" <-> "OE2" Residue "AZ GLU 23": "OE1" <-> "OE2" Residue "AZ GLU 38": "OE1" <-> "OE2" Residue "AZ GLU 53": "OE1" <-> "OE2" Residue "AZ GLU 58": "OE1" <-> "OE2" Residue "AZ GLU 72": "OE1" <-> "OE2" Residue "AZ GLU 84": "OE1" <-> "OE2" Residue "AZ GLU 151": "OE1" <-> "OE2" Residue "AZ GLU 172": "OE1" <-> "OE2" Residue "AZ GLU 179": "OE1" <-> "OE2" Residue "AZ GLU 187": "OE1" <-> "OE2" Residue "AZ GLU 201": "OE1" <-> "OE2" Residue "AZ GLU 207": "OE1" <-> "OE2" Residue "A0 GLU 23": "OE1" <-> "OE2" Residue "A0 GLU 26": "OE1" <-> "OE2" Residue "A0 GLU 38": "OE1" <-> "OE2" Residue "A0 GLU 53": "OE1" <-> "OE2" Residue "A0 GLU 54": "OE1" <-> "OE2" Residue "A0 GLU 58": "OE1" <-> "OE2" Residue "A0 GLU 67": "OE1" <-> "OE2" Residue "A0 GLU 89": "OE1" <-> "OE2" Residue "A0 GLU 126": "OE1" <-> "OE2" Residue "A0 GLU 131": "OE1" <-> "OE2" Residue "A0 GLU 169": "OE1" <-> "OE2" Residue "A0 GLU 194": "OE1" <-> "OE2" Residue "A0 GLU 201": "OE1" <-> "OE2" Residue "A1 GLU 26": "OE1" <-> "OE2" Residue "A1 GLU 38": "OE1" <-> "OE2" Residue "A1 GLU 53": "OE1" <-> "OE2" Residue "A1 GLU 58": "OE1" <-> "OE2" Residue "A1 GLU 72": "OE1" <-> "OE2" Residue "A1 GLU 89": "OE1" <-> "OE2" Residue "A1 GLU 131": "OE1" <-> "OE2" Residue "A1 GLU 172": "OE1" <-> "OE2" Residue "A1 GLU 194": "OE1" <-> "OE2" Time to flip residues: 0.38s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 148395 Number of models: 1 Model: "" Number of chains: 105 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: "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: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "G" 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: "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: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} 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: "G" 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: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} 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: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} 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: "M" 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: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} 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: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} 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: "S" 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: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} 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: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} 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: "Y" 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: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} 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: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} 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: "4" 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: 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: "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: "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: "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: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} 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: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} 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: "g" 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: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} 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: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} 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: "m" 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: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} 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: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} 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: "s" 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: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} 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: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} 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: "y" 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: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} 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: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} 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: "AE" 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: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} 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: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} 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: "AK" 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: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} 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: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} 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: "AQ" 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: 1621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1621 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 1, 'TRANS': 209} 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: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1649 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 1, 'TRANS': 213} 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: "AW" 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: 57.28, per 1000 atoms: 0.39 Number of scatterers: 148395 At special positions: 0 Unit cell: (317.25, 318.6, 197.1, 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 450 16.00 P 30 15.00 O 30315 8.00 N 27450 7.00 C 90150 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: 48.66 Conformation dependent library (CDL) restraints added in 21.0 seconds 38220 Ramachandran restraints generated. 19110 Oldfield, 0 Emsley, 19110 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 36960 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: 450 helices and 0 sheets defined 97.4% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 37.16 Creating SS restraints... Processing helix chain 'A' and resid 2 through 23 Processing helix chain 'A' and resid 24 through 82 removed outlier: 3.533A pdb=" N GLY A 82 " --> pdb=" O ALA A 78 " (cutoff:3.500A) Processing helix chain 'A' and resid 83 through 157 removed outlier: 3.882A pdb=" N ALA A 87 " --> pdb=" O GLU A 83 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N ARG A 88 " --> pdb=" O GLU A 84 " (cutoff:3.500A) removed outlier: 5.153A pdb=" N GLU A 89 " --> pdb=" O ASN A 85 " (cutoff:3.500A) Processing helix chain 'A' and resid 163 through 178 removed outlier: 3.786A pdb=" N LYS A 174 " --> pdb=" O ARG A 170 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LEU A 176 " --> pdb=" O GLU A 172 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ASP A 177 " --> pdb=" O ASN A 173 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N MET A 178 " --> pdb=" O LYS A 174 " (cutoff:3.500A) Processing helix chain 'A' and resid 182 through 212 removed outlier: 4.073A pdb=" N GLU A 187 " --> pdb=" O GLN A 183 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLY A 190 " --> pdb=" O GLY A 186 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N PHE A 191 " --> pdb=" O GLU A 187 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N GLU A 194 " --> pdb=" O GLY A 190 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHE A 197 " --> pdb=" O ILE A 193 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLU A 207 " --> pdb=" O SER A 203 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ALA A 211 " --> pdb=" O GLU A 207 " (cutoff:3.500A) Processing helix chain 'G' and resid 2 through 23 Processing helix chain 'G' and resid 24 through 82 removed outlier: 3.534A pdb=" N GLY G 82 " --> pdb=" O ALA G 78 " (cutoff:3.500A) Processing helix chain 'G' and resid 83 through 157 removed outlier: 3.882A pdb=" N ALA G 87 " --> pdb=" O GLU G 83 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N ARG G 88 " --> pdb=" O GLU G 84 " (cutoff:3.500A) removed outlier: 5.153A pdb=" N GLU G 89 " --> pdb=" O ASN G 85 " (cutoff:3.500A) Processing helix chain 'G' and resid 163 through 178 removed outlier: 3.786A pdb=" N LYS G 174 " --> pdb=" O ARG G 170 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU G 176 " --> pdb=" O GLU G 172 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ASP G 177 " --> pdb=" O ASN G 173 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N MET G 178 " --> pdb=" O LYS G 174 " (cutoff:3.500A) Processing helix chain 'G' and resid 182 through 212 removed outlier: 4.073A pdb=" N GLU G 187 " --> pdb=" O GLN G 183 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLY G 190 " --> pdb=" O GLY G 186 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N PHE G 191 " --> pdb=" O GLU G 187 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N GLU G 194 " --> pdb=" O GLY G 190 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHE G 197 " --> pdb=" O ILE G 193 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLU G 207 " --> pdb=" O SER G 203 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ALA G 211 " --> pdb=" O GLU G 207 " (cutoff:3.500A) Processing helix chain 'M' and resid 2 through 23 Processing helix chain 'M' and resid 24 through 82 removed outlier: 3.534A pdb=" N GLY M 82 " --> pdb=" O ALA M 78 " (cutoff:3.500A) Processing helix chain 'M' and resid 83 through 157 removed outlier: 3.883A pdb=" N ALA M 87 " --> pdb=" O GLU M 83 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N ARG M 88 " --> pdb=" O GLU M 84 " (cutoff:3.500A) removed outlier: 5.153A pdb=" N GLU M 89 " --> pdb=" O ASN M 85 " (cutoff:3.500A) Processing helix chain 'M' and resid 163 through 178 removed outlier: 3.786A pdb=" N LYS M 174 " --> pdb=" O ARG M 170 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LEU M 176 " --> pdb=" O GLU M 172 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ASP M 177 " --> pdb=" O ASN M 173 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N MET M 178 " --> pdb=" O LYS M 174 " (cutoff:3.500A) Processing helix chain 'M' and resid 182 through 212 removed outlier: 4.073A pdb=" N GLU M 187 " --> pdb=" O GLN M 183 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLY M 190 " --> pdb=" O GLY M 186 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N PHE M 191 " --> pdb=" O GLU M 187 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N GLU M 194 " --> pdb=" O GLY M 190 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHE M 197 " --> pdb=" O ILE M 193 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLU M 207 " --> pdb=" O SER M 203 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ALA M 211 " --> pdb=" O GLU M 207 " (cutoff:3.500A) Processing helix chain 'S' and resid 2 through 23 Processing helix chain 'S' and resid 24 through 82 removed outlier: 3.534A pdb=" N GLY S 82 " --> pdb=" O ALA S 78 " (cutoff:3.500A) Processing helix chain 'S' and resid 83 through 157 removed outlier: 3.883A pdb=" N ALA S 87 " --> pdb=" O GLU S 83 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ARG S 88 " --> pdb=" O GLU S 84 " (cutoff:3.500A) removed outlier: 5.152A pdb=" N GLU S 89 " --> pdb=" O ASN S 85 " (cutoff:3.500A) Processing helix chain 'S' and resid 163 through 178 removed outlier: 3.785A pdb=" N LYS S 174 " --> pdb=" O ARG S 170 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LEU S 176 " --> pdb=" O GLU S 172 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ASP S 177 " --> pdb=" O ASN S 173 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N MET S 178 " --> pdb=" O LYS S 174 " (cutoff:3.500A) Processing helix chain 'S' and resid 182 through 212 removed outlier: 4.072A pdb=" N GLU S 187 " --> pdb=" O GLN S 183 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLY S 190 " --> pdb=" O GLY S 186 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N PHE S 191 " --> pdb=" O GLU S 187 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N GLU S 194 " --> pdb=" O GLY S 190 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHE S 197 " --> pdb=" O ILE S 193 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLU S 207 " --> pdb=" O SER S 203 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ALA S 211 " --> pdb=" O GLU S 207 " (cutoff:3.500A) Processing helix chain 'Y' and resid 2 through 23 Processing helix chain 'Y' and resid 24 through 82 removed outlier: 3.534A pdb=" N GLY Y 82 " --> pdb=" O ALA Y 78 " (cutoff:3.500A) Processing helix chain 'Y' and resid 83 through 157 removed outlier: 3.882A pdb=" N ALA Y 87 " --> pdb=" O GLU Y 83 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ARG Y 88 " --> pdb=" O GLU Y 84 " (cutoff:3.500A) removed outlier: 5.153A pdb=" N GLU Y 89 " --> pdb=" O ASN Y 85 " (cutoff:3.500A) Processing helix chain 'Y' and resid 163 through 178 removed outlier: 3.786A pdb=" N LYS Y 174 " --> pdb=" O ARG Y 170 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LEU Y 176 " --> pdb=" O GLU Y 172 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ASP Y 177 " --> pdb=" O ASN Y 173 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N MET Y 178 " --> pdb=" O LYS Y 174 " (cutoff:3.500A) Processing helix chain 'Y' and resid 182 through 212 removed outlier: 4.073A pdb=" N GLU Y 187 " --> pdb=" O GLN Y 183 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLY Y 190 " --> pdb=" O GLY Y 186 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N PHE Y 191 " --> pdb=" O GLU Y 187 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N GLU Y 194 " --> pdb=" O GLY Y 190 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHE Y 197 " --> pdb=" O ILE Y 193 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLU Y 207 " --> pdb=" O SER Y 203 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ALA Y 211 " --> pdb=" O GLU Y 207 " (cutoff:3.500A) Processing helix chain '4' and resid 2 through 23 Processing helix chain '4' and resid 24 through 82 removed outlier: 3.533A pdb=" N GLY 4 82 " --> pdb=" O ALA 4 78 " (cutoff:3.500A) Processing helix chain '4' and resid 83 through 157 removed outlier: 3.882A pdb=" N ALA 4 87 " --> pdb=" O GLU 4 83 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N ARG 4 88 " --> pdb=" O GLU 4 84 " (cutoff:3.500A) removed outlier: 5.153A pdb=" N GLU 4 89 " --> pdb=" O ASN 4 85 " (cutoff:3.500A) Processing helix chain '4' and resid 163 through 178 removed outlier: 3.786A pdb=" N LYS 4 174 " --> pdb=" O ARG 4 170 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LEU 4 176 " --> pdb=" O GLU 4 172 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ASP 4 177 " --> pdb=" O ASN 4 173 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N MET 4 178 " --> pdb=" O LYS 4 174 " (cutoff:3.500A) Processing helix chain '4' and resid 182 through 212 removed outlier: 4.073A pdb=" N GLU 4 187 " --> pdb=" O GLN 4 183 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLY 4 190 " --> pdb=" O GLY 4 186 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N PHE 4 191 " --> pdb=" O GLU 4 187 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N GLU 4 194 " --> pdb=" O GLY 4 190 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHE 4 197 " --> pdb=" O ILE 4 193 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLU 4 207 " --> pdb=" O SER 4 203 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ALA 4 211 " --> pdb=" O GLU 4 207 " (cutoff:3.500A) Processing helix chain 'a' and resid 2 through 23 Processing helix chain 'a' and resid 24 through 82 removed outlier: 3.534A pdb=" N GLY a 82 " --> pdb=" O ALA a 78 " (cutoff:3.500A) Processing helix chain 'a' and resid 83 through 157 removed outlier: 3.882A pdb=" N ALA a 87 " --> pdb=" O GLU a 83 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N ARG a 88 " --> pdb=" O GLU a 84 " (cutoff:3.500A) removed outlier: 5.153A pdb=" N GLU a 89 " --> pdb=" O ASN a 85 " (cutoff:3.500A) Processing helix chain 'a' and resid 163 through 178 removed outlier: 3.787A pdb=" N LYS a 174 " --> pdb=" O ARG a 170 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LEU a 176 " --> pdb=" O GLU a 172 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ASP a 177 " --> pdb=" O ASN a 173 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N MET a 178 " --> pdb=" O LYS a 174 " (cutoff:3.500A) Processing helix chain 'a' and resid 182 through 212 removed outlier: 4.073A pdb=" N GLU a 187 " --> pdb=" O GLN a 183 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLY a 190 " --> pdb=" O GLY a 186 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N PHE a 191 " --> pdb=" O GLU a 187 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N GLU a 194 " --> pdb=" O GLY a 190 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHE a 197 " --> pdb=" O ILE a 193 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLU a 207 " --> pdb=" O SER a 203 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ALA a 211 " --> pdb=" O GLU a 207 " (cutoff:3.500A) Processing helix chain 'g' and resid 2 through 23 Processing helix chain 'g' and resid 24 through 82 removed outlier: 3.533A pdb=" N GLY g 82 " --> pdb=" O ALA g 78 " (cutoff:3.500A) Processing helix chain 'g' and resid 83 through 157 removed outlier: 3.883A pdb=" N ALA g 87 " --> pdb=" O GLU g 83 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N ARG g 88 " --> pdb=" O GLU g 84 " (cutoff:3.500A) removed outlier: 5.152A pdb=" N GLU g 89 " --> pdb=" O ASN g 85 " (cutoff:3.500A) Processing helix chain 'g' and resid 163 through 178 removed outlier: 3.786A pdb=" N LYS g 174 " --> pdb=" O ARG g 170 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LEU g 176 " --> pdb=" O GLU g 172 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ASP g 177 " --> pdb=" O ASN g 173 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N MET g 178 " --> pdb=" O LYS g 174 " (cutoff:3.500A) Processing helix chain 'g' and resid 182 through 212 removed outlier: 4.073A pdb=" N GLU g 187 " --> pdb=" O GLN g 183 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLY g 190 " --> pdb=" O GLY g 186 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N PHE g 191 " --> pdb=" O GLU g 187 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N GLU g 194 " --> pdb=" O GLY g 190 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N PHE g 197 " --> pdb=" O ILE g 193 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLU g 207 " --> pdb=" O SER g 203 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ALA g 211 " --> pdb=" O GLU g 207 " (cutoff:3.500A) Processing helix chain 'm' and resid 2 through 23 Processing helix chain 'm' and resid 24 through 82 removed outlier: 3.534A pdb=" N GLY m 82 " --> pdb=" O ALA m 78 " (cutoff:3.500A) Processing helix chain 'm' and resid 83 through 157 removed outlier: 3.882A pdb=" N ALA m 87 " --> pdb=" O GLU m 83 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ARG m 88 " --> pdb=" O GLU m 84 " (cutoff:3.500A) removed outlier: 5.153A pdb=" N GLU m 89 " --> pdb=" O ASN m 85 " (cutoff:3.500A) Processing helix chain 'm' and resid 163 through 178 removed outlier: 3.786A pdb=" N LYS m 174 " --> pdb=" O ARG m 170 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LEU m 176 " --> pdb=" O GLU m 172 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ASP m 177 " --> pdb=" O ASN m 173 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N MET m 178 " --> pdb=" O LYS m 174 " (cutoff:3.500A) Processing helix chain 'm' and resid 182 through 212 removed outlier: 4.073A pdb=" N GLU m 187 " --> pdb=" O GLN m 183 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLY m 190 " --> pdb=" O GLY m 186 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N PHE m 191 " --> pdb=" O GLU m 187 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N GLU m 194 " --> pdb=" O GLY m 190 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHE m 197 " --> pdb=" O ILE m 193 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLU m 207 " --> pdb=" O SER m 203 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ALA m 211 " --> pdb=" O GLU m 207 " (cutoff:3.500A) Processing helix chain 's' and resid 2 through 23 Processing helix chain 's' and resid 24 through 82 removed outlier: 3.533A pdb=" N GLY s 82 " --> pdb=" O ALA s 78 " (cutoff:3.500A) Processing helix chain 's' and resid 83 through 157 removed outlier: 3.882A pdb=" N ALA s 87 " --> pdb=" O GLU s 83 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N ARG s 88 " --> pdb=" O GLU s 84 " (cutoff:3.500A) removed outlier: 5.152A pdb=" N GLU s 89 " --> pdb=" O ASN s 85 " (cutoff:3.500A) Processing helix chain 's' and resid 163 through 178 removed outlier: 3.786A pdb=" N LYS s 174 " --> pdb=" O ARG s 170 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU s 176 " --> pdb=" O GLU s 172 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ASP s 177 " --> pdb=" O ASN s 173 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N MET s 178 " --> pdb=" O LYS s 174 " (cutoff:3.500A) Processing helix chain 's' and resid 182 through 212 removed outlier: 4.073A pdb=" N GLU s 187 " --> pdb=" O GLN s 183 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLY s 190 " --> pdb=" O GLY s 186 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N PHE s 191 " --> pdb=" O GLU s 187 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N GLU s 194 " --> pdb=" O GLY s 190 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N PHE s 197 " --> pdb=" O ILE s 193 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLU s 207 " --> pdb=" O SER s 203 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ALA s 211 " --> pdb=" O GLU s 207 " (cutoff:3.500A) Processing helix chain 'y' and resid 2 through 23 Processing helix chain 'y' and resid 24 through 82 removed outlier: 3.533A pdb=" N GLY y 82 " --> pdb=" O ALA y 78 " (cutoff:3.500A) Processing helix chain 'y' and resid 83 through 157 removed outlier: 3.883A pdb=" N ALA y 87 " --> pdb=" O GLU y 83 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N ARG y 88 " --> pdb=" O GLU y 84 " (cutoff:3.500A) removed outlier: 5.152A pdb=" N GLU y 89 " --> pdb=" O ASN y 85 " (cutoff:3.500A) Processing helix chain 'y' and resid 163 through 178 removed outlier: 3.787A pdb=" N LYS y 174 " --> pdb=" O ARG y 170 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LEU y 176 " --> pdb=" O GLU y 172 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ASP y 177 " --> pdb=" O ASN y 173 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N MET y 178 " --> pdb=" O LYS y 174 " (cutoff:3.500A) Processing helix chain 'y' and resid 182 through 212 removed outlier: 4.073A pdb=" N GLU y 187 " --> pdb=" O GLN y 183 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLY y 190 " --> pdb=" O GLY y 186 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N PHE y 191 " --> pdb=" O GLU y 187 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N GLU y 194 " --> pdb=" O GLY y 190 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHE y 197 " --> pdb=" O ILE y 193 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLU y 207 " --> pdb=" O SER y 203 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ALA y 211 " --> pdb=" O GLU y 207 " (cutoff:3.500A) Processing helix chain 'AE' and resid 2 through 23 Processing helix chain 'AE' and resid 24 through 82 removed outlier: 3.534A pdb=" N GLYAE 82 " --> pdb=" O ALAAE 78 " (cutoff:3.500A) Processing helix chain 'AE' and resid 83 through 157 removed outlier: 3.882A pdb=" N ALAAE 87 " --> pdb=" O GLUAE 83 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ARGAE 88 " --> pdb=" O GLUAE 84 " (cutoff:3.500A) removed outlier: 5.153A pdb=" N GLUAE 89 " --> pdb=" O ASNAE 85 " (cutoff:3.500A) Processing helix chain 'AE' and resid 163 through 178 removed outlier: 3.786A pdb=" N LYSAE 174 " --> pdb=" O ARGAE 170 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LEUAE 176 " --> pdb=" O GLUAE 172 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ASPAE 177 " --> pdb=" O ASNAE 173 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N METAE 178 " --> pdb=" O LYSAE 174 " (cutoff:3.500A) Processing helix chain 'AE' and resid 182 through 212 removed outlier: 4.073A pdb=" N GLUAE 187 " --> pdb=" O GLNAE 183 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLYAE 190 " --> pdb=" O GLYAE 186 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N PHEAE 191 " --> pdb=" O GLUAE 187 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N GLUAE 194 " --> pdb=" O GLYAE 190 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N PHEAE 197 " --> pdb=" O ILEAE 193 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLUAE 207 " --> pdb=" O SERAE 203 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ALAAE 211 " --> pdb=" O GLUAE 207 " (cutoff:3.500A) Processing helix chain 'AK' and resid 2 through 23 Processing helix chain 'AK' and resid 24 through 82 removed outlier: 3.534A pdb=" N GLYAK 82 " --> pdb=" O ALAAK 78 " (cutoff:3.500A) Processing helix chain 'AK' and resid 83 through 157 removed outlier: 3.882A pdb=" N ALAAK 87 " --> pdb=" O GLUAK 83 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N ARGAK 88 " --> pdb=" O GLUAK 84 " (cutoff:3.500A) removed outlier: 5.152A pdb=" N GLUAK 89 " --> pdb=" O ASNAK 85 " (cutoff:3.500A) Processing helix chain 'AK' and resid 163 through 178 removed outlier: 3.786A pdb=" N LYSAK 174 " --> pdb=" O ARGAK 170 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LEUAK 176 " --> pdb=" O GLUAK 172 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ASPAK 177 " --> pdb=" O ASNAK 173 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N METAK 178 " --> pdb=" O LYSAK 174 " (cutoff:3.500A) Processing helix chain 'AK' and resid 182 through 212 removed outlier: 4.073A pdb=" N GLUAK 187 " --> pdb=" O GLNAK 183 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLYAK 190 " --> pdb=" O GLYAK 186 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N PHEAK 191 " --> pdb=" O GLUAK 187 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N GLUAK 194 " --> pdb=" O GLYAK 190 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHEAK 197 " --> pdb=" O ILEAK 193 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLUAK 207 " --> pdb=" O SERAK 203 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ALAAK 211 " --> pdb=" O GLUAK 207 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 2 through 23 Processing helix chain 'AQ' and resid 24 through 82 removed outlier: 3.534A pdb=" N GLYAQ 82 " --> pdb=" O ALAAQ 78 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 83 through 157 removed outlier: 3.882A pdb=" N ALAAQ 87 " --> pdb=" O GLUAQ 83 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ARGAQ 88 " --> pdb=" O GLUAQ 84 " (cutoff:3.500A) removed outlier: 5.153A pdb=" N GLUAQ 89 " --> pdb=" O ASNAQ 85 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 163 through 178 removed outlier: 3.786A pdb=" N LYSAQ 174 " --> pdb=" O ARGAQ 170 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LEUAQ 176 " --> pdb=" O GLUAQ 172 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ASPAQ 177 " --> pdb=" O ASNAQ 173 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N METAQ 178 " --> pdb=" O LYSAQ 174 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 182 through 212 removed outlier: 4.073A pdb=" N GLUAQ 187 " --> pdb=" O GLNAQ 183 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLYAQ 190 " --> pdb=" O GLYAQ 186 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N PHEAQ 191 " --> pdb=" O GLUAQ 187 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N GLUAQ 194 " --> pdb=" O GLYAQ 190 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHEAQ 197 " --> pdb=" O ILEAQ 193 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLUAQ 207 " --> pdb=" O SERAQ 203 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ALAAQ 211 " --> pdb=" O GLUAQ 207 " (cutoff:3.500A) Processing helix chain 'AW' and resid 2 through 23 Processing helix chain 'AW' and resid 24 through 82 removed outlier: 3.533A pdb=" N GLYAW 82 " --> pdb=" O ALAAW 78 " (cutoff:3.500A) Processing helix chain 'AW' and resid 83 through 157 removed outlier: 3.883A pdb=" N ALAAW 87 " --> pdb=" O GLUAW 83 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ARGAW 88 " --> pdb=" O GLUAW 84 " (cutoff:3.500A) removed outlier: 5.153A pdb=" N GLUAW 89 " --> pdb=" O ASNAW 85 " (cutoff:3.500A) Processing helix chain 'AW' and resid 163 through 178 removed outlier: 3.786A pdb=" N LYSAW 174 " --> pdb=" O ARGAW 170 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LEUAW 176 " --> pdb=" O GLUAW 172 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ASPAW 177 " --> pdb=" O ASNAW 173 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N METAW 178 " --> pdb=" O LYSAW 174 " (cutoff:3.500A) Processing helix chain 'AW' and resid 182 through 212 removed outlier: 4.073A pdb=" N GLUAW 187 " --> pdb=" O GLNAW 183 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLYAW 190 " --> pdb=" O GLYAW 186 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N PHEAW 191 " --> pdb=" O GLUAW 187 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N GLUAW 194 " --> pdb=" O GLYAW 190 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHEAW 197 " --> pdb=" O ILEAW 193 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLUAW 207 " --> pdb=" O SERAW 203 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ALAAW 211 " --> pdb=" O GLUAW 207 " (cutoff:3.500A) Processing helix chain 'B' and resid 2 through 23 Processing helix chain 'B' and resid 24 through 82 removed outlier: 4.002A pdb=" N GLU B 30 " --> pdb=" O GLU B 26 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN B 42 " --> pdb=" O GLU B 38 " (cutoff:3.500A) Processing helix chain 'B' and resid 83 through 157 removed outlier: 3.502A pdb=" N ALA B 87 " --> pdb=" O GLU B 83 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ASN B 117 " --> pdb=" O THR B 113 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG B 119 " --> pdb=" O SER B 115 " (cutoff:3.500A) Processing helix chain 'B' and resid 163 through 190 Processing helix chain 'B' and resid 192 through 216 removed outlier: 5.175A pdb=" N GLN B 196 " --> pdb=" O GLY B 192 " (cutoff:3.500A) Processing helix chain 'H' and resid 2 through 23 Processing helix chain 'H' and resid 24 through 82 removed outlier: 4.002A pdb=" N GLU H 30 " --> pdb=" O GLU H 26 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN H 42 " --> pdb=" O GLU H 38 " (cutoff:3.500A) Processing helix chain 'H' and resid 83 through 157 removed outlier: 3.503A pdb=" N ALA H 87 " --> pdb=" O GLU H 83 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ASN H 117 " --> pdb=" O THR H 113 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ARG H 119 " --> pdb=" O SER H 115 " (cutoff:3.500A) Processing helix chain 'H' and resid 163 through 190 Processing helix chain 'H' and resid 192 through 216 removed outlier: 5.176A pdb=" N GLN H 196 " --> pdb=" O GLY H 192 " (cutoff:3.500A) Processing helix chain 'N' and resid 2 through 23 Processing helix chain 'N' and resid 24 through 82 removed outlier: 4.002A pdb=" N GLU N 30 " --> pdb=" O GLU N 26 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN N 42 " --> pdb=" O GLU N 38 " (cutoff:3.500A) Processing helix chain 'N' and resid 83 through 157 removed outlier: 3.502A pdb=" N ALA N 87 " --> pdb=" O GLU N 83 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ASN N 117 " --> pdb=" O THR N 113 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG N 119 " --> pdb=" O SER N 115 " (cutoff:3.500A) Processing helix chain 'N' and resid 163 through 190 Processing helix chain 'N' and resid 192 through 216 removed outlier: 5.175A pdb=" N GLN N 196 " --> pdb=" O GLY N 192 " (cutoff:3.500A) Processing helix chain 'T' and resid 2 through 23 Processing helix chain 'T' and resid 24 through 82 removed outlier: 4.002A pdb=" N GLU T 30 " --> pdb=" O GLU T 26 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN T 42 " --> pdb=" O GLU T 38 " (cutoff:3.500A) Processing helix chain 'T' and resid 83 through 157 removed outlier: 3.502A pdb=" N ALA T 87 " --> pdb=" O GLU T 83 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ASN T 117 " --> pdb=" O THR T 113 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG T 119 " --> pdb=" O SER T 115 " (cutoff:3.500A) Processing helix chain 'T' and resid 163 through 190 Processing helix chain 'T' and resid 192 through 216 removed outlier: 5.175A pdb=" N GLN T 196 " --> pdb=" O GLY T 192 " (cutoff:3.500A) Processing helix chain 'Z' and resid 2 through 23 Processing helix chain 'Z' and resid 24 through 82 removed outlier: 4.002A pdb=" N GLU Z 30 " --> pdb=" O GLU Z 26 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N GLN Z 42 " --> pdb=" O GLU Z 38 " (cutoff:3.500A) Processing helix chain 'Z' and resid 83 through 157 removed outlier: 3.502A pdb=" N ALA Z 87 " --> pdb=" O GLU Z 83 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ASN Z 117 " --> pdb=" O THR Z 113 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG Z 119 " --> pdb=" O SER Z 115 " (cutoff:3.500A) Processing helix chain 'Z' and resid 163 through 190 Processing helix chain 'Z' and resid 192 through 216 removed outlier: 5.175A pdb=" N GLN Z 196 " --> pdb=" O GLY Z 192 " (cutoff:3.500A) Processing helix chain '5' and resid 2 through 23 Processing helix chain '5' and resid 24 through 82 removed outlier: 4.002A pdb=" N GLU 5 30 " --> pdb=" O GLU 5 26 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N GLN 5 42 " --> pdb=" O GLU 5 38 " (cutoff:3.500A) Processing helix chain '5' and resid 83 through 157 removed outlier: 3.502A pdb=" N ALA 5 87 " --> pdb=" O GLU 5 83 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ASN 5 117 " --> pdb=" O THR 5 113 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG 5 119 " --> pdb=" O SER 5 115 " (cutoff:3.500A) Processing helix chain '5' and resid 163 through 190 Processing helix chain '5' and resid 192 through 216 removed outlier: 5.175A pdb=" N GLN 5 196 " --> pdb=" O GLY 5 192 " (cutoff:3.500A) Processing helix chain 'b' and resid 2 through 23 Processing helix chain 'b' and resid 24 through 82 removed outlier: 4.002A pdb=" N GLU b 30 " --> pdb=" O GLU b 26 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN b 42 " --> pdb=" O GLU b 38 " (cutoff:3.500A) Processing helix chain 'b' and resid 83 through 157 removed outlier: 3.502A pdb=" N ALA b 87 " --> pdb=" O GLU b 83 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ASN b 117 " --> pdb=" O THR b 113 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG b 119 " --> pdb=" O SER b 115 " (cutoff:3.500A) Processing helix chain 'b' and resid 163 through 190 Processing helix chain 'b' and resid 192 through 216 removed outlier: 5.175A pdb=" N GLN b 196 " --> pdb=" O GLY b 192 " (cutoff:3.500A) Processing helix chain 'h' and resid 2 through 23 Processing helix chain 'h' and resid 24 through 82 removed outlier: 4.002A pdb=" N GLU h 30 " --> pdb=" O GLU h 26 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN h 42 " --> pdb=" O GLU h 38 " (cutoff:3.500A) Processing helix chain 'h' and resid 83 through 157 removed outlier: 3.502A pdb=" N ALA h 87 " --> pdb=" O GLU h 83 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ASN h 117 " --> pdb=" O THR h 113 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG h 119 " --> pdb=" O SER h 115 " (cutoff:3.500A) Processing helix chain 'h' and resid 163 through 190 Processing helix chain 'h' and resid 192 through 216 removed outlier: 5.175A pdb=" N GLN h 196 " --> pdb=" O GLY h 192 " (cutoff:3.500A) Processing helix chain 'n' and resid 2 through 23 Processing helix chain 'n' and resid 24 through 82 removed outlier: 4.002A pdb=" N GLU n 30 " --> pdb=" O GLU n 26 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN n 42 " --> pdb=" O GLU n 38 " (cutoff:3.500A) Processing helix chain 'n' and resid 83 through 157 removed outlier: 3.502A pdb=" N ALA n 87 " --> pdb=" O GLU n 83 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ASN n 117 " --> pdb=" O THR n 113 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG n 119 " --> pdb=" O SER n 115 " (cutoff:3.500A) Processing helix chain 'n' and resid 163 through 190 Processing helix chain 'n' and resid 192 through 216 removed outlier: 5.175A pdb=" N GLN n 196 " --> pdb=" O GLY n 192 " (cutoff:3.500A) Processing helix chain 't' and resid 2 through 23 Processing helix chain 't' and resid 24 through 82 removed outlier: 4.003A pdb=" N GLU t 30 " --> pdb=" O GLU t 26 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLN t 42 " --> pdb=" O GLU t 38 " (cutoff:3.500A) Processing helix chain 't' and resid 83 through 157 removed outlier: 3.502A pdb=" N ALA t 87 " --> pdb=" O GLU t 83 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ASN t 117 " --> pdb=" O THR t 113 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG t 119 " --> pdb=" O SER t 115 " (cutoff:3.500A) Processing helix chain 't' and resid 163 through 190 Processing helix chain 't' and resid 192 through 216 removed outlier: 5.175A pdb=" N GLN t 196 " --> pdb=" O GLY t 192 " (cutoff:3.500A) Processing helix chain 'z' and resid 2 through 23 Processing helix chain 'z' and resid 24 through 82 removed outlier: 4.003A pdb=" N GLU z 30 " --> pdb=" O GLU z 26 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N GLN z 42 " --> pdb=" O GLU z 38 " (cutoff:3.500A) Processing helix chain 'z' and resid 83 through 157 removed outlier: 3.502A pdb=" N ALA z 87 " --> pdb=" O GLU z 83 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ASN z 117 " --> pdb=" O THR z 113 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG z 119 " --> pdb=" O SER z 115 " (cutoff:3.500A) Processing helix chain 'z' and resid 163 through 190 Processing helix chain 'z' and resid 192 through 216 removed outlier: 5.175A pdb=" N GLN z 196 " --> pdb=" O GLY z 192 " (cutoff:3.500A) Processing helix chain 'AF' and resid 2 through 23 Processing helix chain 'AF' and resid 24 through 82 removed outlier: 4.002A pdb=" N GLUAF 30 " --> pdb=" O GLUAF 26 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLNAF 42 " --> pdb=" O GLUAF 38 " (cutoff:3.500A) Processing helix chain 'AF' and resid 83 through 157 removed outlier: 3.502A pdb=" N ALAAF 87 " --> pdb=" O GLUAF 83 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ASNAF 117 " --> pdb=" O THRAF 113 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARGAF 119 " --> pdb=" O SERAF 115 " (cutoff:3.500A) Processing helix chain 'AF' and resid 163 through 190 Processing helix chain 'AF' and resid 192 through 216 removed outlier: 5.175A pdb=" N GLNAF 196 " --> pdb=" O GLYAF 192 " (cutoff:3.500A) Processing helix chain 'AL' and resid 2 through 23 Processing helix chain 'AL' and resid 24 through 82 removed outlier: 4.002A pdb=" N GLUAL 30 " --> pdb=" O GLUAL 26 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLNAL 42 " --> pdb=" O GLUAL 38 " (cutoff:3.500A) Processing helix chain 'AL' and resid 83 through 157 removed outlier: 3.502A pdb=" N ALAAL 87 " --> pdb=" O GLUAL 83 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ASNAL 117 " --> pdb=" O THRAL 113 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARGAL 119 " --> pdb=" O SERAL 115 " (cutoff:3.500A) Processing helix chain 'AL' and resid 163 through 190 Processing helix chain 'AL' and resid 192 through 216 removed outlier: 5.175A pdb=" N GLNAL 196 " --> pdb=" O GLYAL 192 " (cutoff:3.500A) Processing helix chain 'AR' and resid 2 through 23 Processing helix chain 'AR' and resid 24 through 82 removed outlier: 4.002A pdb=" N GLUAR 30 " --> pdb=" O GLUAR 26 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLNAR 42 " --> pdb=" O GLUAR 38 " (cutoff:3.500A) Processing helix chain 'AR' and resid 83 through 157 removed outlier: 3.502A pdb=" N ALAAR 87 " --> pdb=" O GLUAR 83 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ASNAR 117 " --> pdb=" O THRAR 113 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARGAR 119 " --> pdb=" O SERAR 115 " (cutoff:3.500A) Processing helix chain 'AR' and resid 163 through 190 Processing helix chain 'AR' and resid 192 through 216 removed outlier: 5.176A pdb=" N GLNAR 196 " --> pdb=" O GLYAR 192 " (cutoff:3.500A) Processing helix chain 'AX' and resid 2 through 23 Processing helix chain 'AX' and resid 24 through 82 removed outlier: 4.002A pdb=" N GLUAX 30 " --> pdb=" O GLUAX 26 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLNAX 42 " --> pdb=" O GLUAX 38 " (cutoff:3.500A) Processing helix chain 'AX' and resid 83 through 157 removed outlier: 3.502A pdb=" N ALAAX 87 " --> pdb=" O GLUAX 83 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ASNAX 117 " --> pdb=" O THRAX 113 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARGAX 119 " --> pdb=" O SERAX 115 " (cutoff:3.500A) Processing helix chain 'AX' and resid 163 through 190 Processing helix chain 'AX' and resid 192 through 216 removed outlier: 5.175A pdb=" N GLNAX 196 " --> pdb=" O GLYAX 192 " (cutoff:3.500A) Processing helix chain 'D' and resid 2 through 24 removed outlier: 3.594A pdb=" N ARG D 12 " --> pdb=" O GLY D 8 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N ASP D 24 " --> pdb=" O SER D 20 " (cutoff:3.500A) Processing helix chain 'D' and resid 25 through 82 removed outlier: 3.606A pdb=" N LEU D 29 " --> pdb=" O PRO D 25 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N VAL D 33 " --> pdb=" O LEU D 29 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N THR D 50 " --> pdb=" O ALA D 46 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLU D 53 " --> pdb=" O ARG D 49 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N GLU D 54 " --> pdb=" O THR D 50 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LYS D 55 " --> pdb=" O ILE D 51 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LYS D 69 " --> pdb=" O THR D 65 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEU D 77 " --> pdb=" O ASP D 73 " (cutoff:3.500A) Processing helix chain 'D' and resid 83 through 157 removed outlier: 3.668A pdb=" N SER D 96 " --> pdb=" O ALA D 92 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASN D 137 " --> pdb=" O LYS D 133 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N MET D 138 " --> pdb=" O THR D 134 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ALA D 141 " --> pdb=" O ASN D 137 " (cutoff:3.500A) Processing helix chain 'D' and resid 163 through 190 removed outlier: 3.795A pdb=" N ARG D 170 " --> pdb=" O SER D 166 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LYS D 174 " --> pdb=" O ARG D 170 " (cutoff:3.500A) Processing helix chain 'D' and resid 192 through 216 removed outlier: 3.527A pdb=" N GLN D 199 " --> pdb=" O ASN D 195 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLU D 207 " --> pdb=" O SER D 203 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU D 209 " --> pdb=" O GLY D 205 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N LEU D 210 " --> pdb=" O VAL D 206 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LYS D 214 " --> pdb=" O LEU D 210 " (cutoff:3.500A) Processing helix chain 'I' and resid 2 through 24 removed outlier: 3.593A pdb=" N ARG I 12 " --> pdb=" O GLY I 8 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N ASP I 24 " --> pdb=" O SER I 20 " (cutoff:3.500A) Processing helix chain 'I' and resid 25 through 82 removed outlier: 3.606A pdb=" N LEU I 29 " --> pdb=" O PRO I 25 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N VAL I 33 " --> pdb=" O LEU I 29 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N THR I 50 " --> pdb=" O ALA I 46 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLU I 53 " --> pdb=" O ARG I 49 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLU I 54 " --> pdb=" O THR I 50 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N LYS I 55 " --> pdb=" O ILE I 51 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LYS I 69 " --> pdb=" O THR I 65 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N LEU I 77 " --> pdb=" O ASP I 73 " (cutoff:3.500A) Processing helix chain 'I' and resid 83 through 157 removed outlier: 3.667A pdb=" N SER I 96 " --> pdb=" O ALA I 92 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASN I 137 " --> pdb=" O LYS I 133 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N MET I 138 " --> pdb=" O THR I 134 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ALA I 141 " --> pdb=" O ASN I 137 " (cutoff:3.500A) Processing helix chain 'I' and resid 163 through 190 removed outlier: 3.795A pdb=" N ARG I 170 " --> pdb=" O SER I 166 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LYS I 174 " --> pdb=" O ARG I 170 " (cutoff:3.500A) Processing helix chain 'I' and resid 192 through 216 removed outlier: 3.528A pdb=" N GLN I 199 " --> pdb=" O ASN I 195 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLU I 207 " --> pdb=" O SER I 203 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU I 209 " --> pdb=" O GLY I 205 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N LEU I 210 " --> pdb=" O VAL I 206 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LYS I 214 " --> pdb=" O LEU I 210 " (cutoff:3.500A) Processing helix chain 'O' and resid 2 through 24 removed outlier: 3.594A pdb=" N ARG O 12 " --> pdb=" O GLY O 8 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N ASP O 24 " --> pdb=" O SER O 20 " (cutoff:3.500A) Processing helix chain 'O' and resid 25 through 82 removed outlier: 3.606A pdb=" N LEU O 29 " --> pdb=" O PRO O 25 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL O 33 " --> pdb=" O LEU O 29 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR O 50 " --> pdb=" O ALA O 46 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLU O 53 " --> pdb=" O ARG O 49 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N GLU O 54 " --> pdb=" O THR O 50 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LYS O 55 " --> pdb=" O ILE O 51 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LYS O 69 " --> pdb=" O THR O 65 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEU O 77 " --> pdb=" O ASP O 73 " (cutoff:3.500A) Processing helix chain 'O' and resid 83 through 157 removed outlier: 3.668A pdb=" N SER O 96 " --> pdb=" O ALA O 92 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASN O 137 " --> pdb=" O LYS O 133 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N MET O 138 " --> pdb=" O THR O 134 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ALA O 141 " --> pdb=" O ASN O 137 " (cutoff:3.500A) Processing helix chain 'O' and resid 163 through 190 removed outlier: 3.795A pdb=" N ARG O 170 " --> pdb=" O SER O 166 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LYS O 174 " --> pdb=" O ARG O 170 " (cutoff:3.500A) Processing helix chain 'O' and resid 192 through 216 removed outlier: 3.527A pdb=" N GLN O 199 " --> pdb=" O ASN O 195 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N GLU O 207 " --> pdb=" O SER O 203 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU O 209 " --> pdb=" O GLY O 205 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N LEU O 210 " --> pdb=" O VAL O 206 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LYS O 214 " --> pdb=" O LEU O 210 " (cutoff:3.500A) Processing helix chain 'U' and resid 2 through 24 removed outlier: 3.594A pdb=" N ARG U 12 " --> pdb=" O GLY U 8 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N ASP U 24 " --> pdb=" O SER U 20 " (cutoff:3.500A) Processing helix chain 'U' and resid 25 through 82 removed outlier: 3.607A pdb=" N LEU U 29 " --> pdb=" O PRO U 25 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N VAL U 33 " --> pdb=" O LEU U 29 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR U 50 " --> pdb=" O ALA U 46 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N GLU U 53 " --> pdb=" O ARG U 49 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLU U 54 " --> pdb=" O THR U 50 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N LYS U 55 " --> pdb=" O ILE U 51 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LYS U 69 " --> pdb=" O THR U 65 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEU U 77 " --> pdb=" O ASP U 73 " (cutoff:3.500A) Processing helix chain 'U' and resid 83 through 157 removed outlier: 3.668A pdb=" N SER U 96 " --> pdb=" O ALA U 92 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASN U 137 " --> pdb=" O LYS U 133 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N MET U 138 " --> pdb=" O THR U 134 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ALA U 141 " --> pdb=" O ASN U 137 " (cutoff:3.500A) Processing helix chain 'U' and resid 163 through 190 removed outlier: 3.795A pdb=" N ARG U 170 " --> pdb=" O SER U 166 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LYS U 174 " --> pdb=" O ARG U 170 " (cutoff:3.500A) Processing helix chain 'U' and resid 192 through 216 removed outlier: 3.528A pdb=" N GLN U 199 " --> pdb=" O ASN U 195 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N GLU U 207 " --> pdb=" O SER U 203 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU U 209 " --> pdb=" O GLY U 205 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N LEU U 210 " --> pdb=" O VAL U 206 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LYS U 214 " --> pdb=" O LEU U 210 " (cutoff:3.500A) Processing helix chain '0' and resid 2 through 24 removed outlier: 3.594A pdb=" N ARG 0 12 " --> pdb=" O GLY 0 8 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N ASP 0 24 " --> pdb=" O SER 0 20 " (cutoff:3.500A) Processing helix chain '0' and resid 25 through 82 removed outlier: 3.606A pdb=" N LEU 0 29 " --> pdb=" O PRO 0 25 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N VAL 0 33 " --> pdb=" O LEU 0 29 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N THR 0 50 " --> pdb=" O ALA 0 46 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N GLU 0 53 " --> pdb=" O ARG 0 49 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N GLU 0 54 " --> pdb=" O THR 0 50 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N LYS 0 55 " --> pdb=" O ILE 0 51 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LYS 0 69 " --> pdb=" O THR 0 65 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N LEU 0 77 " --> pdb=" O ASP 0 73 " (cutoff:3.500A) Processing helix chain '0' and resid 83 through 157 removed outlier: 3.668A pdb=" N SER 0 96 " --> pdb=" O ALA 0 92 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASN 0 137 " --> pdb=" O LYS 0 133 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N MET 0 138 " --> pdb=" O THR 0 134 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N ALA 0 141 " --> pdb=" O ASN 0 137 " (cutoff:3.500A) Processing helix chain '0' and resid 163 through 190 removed outlier: 3.794A pdb=" N ARG 0 170 " --> pdb=" O SER 0 166 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LYS 0 174 " --> pdb=" O ARG 0 170 " (cutoff:3.500A) Processing helix chain '0' and resid 192 through 216 removed outlier: 3.527A pdb=" N GLN 0 199 " --> pdb=" O ASN 0 195 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLU 0 207 " --> pdb=" O SER 0 203 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU 0 209 " --> pdb=" O GLY 0 205 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N LEU 0 210 " --> pdb=" O VAL 0 206 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LYS 0 214 " --> pdb=" O LEU 0 210 " (cutoff:3.500A) Processing helix chain '6' and resid 2 through 24 removed outlier: 3.593A pdb=" N ARG 6 12 " --> pdb=" O GLY 6 8 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N ASP 6 24 " --> pdb=" O SER 6 20 " (cutoff:3.500A) Processing helix chain '6' and resid 25 through 82 removed outlier: 3.605A pdb=" N LEU 6 29 " --> pdb=" O PRO 6 25 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL 6 33 " --> pdb=" O LEU 6 29 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N THR 6 50 " --> pdb=" O ALA 6 46 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N GLU 6 53 " --> pdb=" O ARG 6 49 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLU 6 54 " --> pdb=" O THR 6 50 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LYS 6 55 " --> pdb=" O ILE 6 51 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LYS 6 69 " --> pdb=" O THR 6 65 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEU 6 77 " --> pdb=" O ASP 6 73 " (cutoff:3.500A) Processing helix chain '6' and resid 83 through 157 removed outlier: 3.668A pdb=" N SER 6 96 " --> pdb=" O ALA 6 92 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASN 6 137 " --> pdb=" O LYS 6 133 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N MET 6 138 " --> pdb=" O THR 6 134 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ALA 6 141 " --> pdb=" O ASN 6 137 " (cutoff:3.500A) Processing helix chain '6' and resid 163 through 190 removed outlier: 3.795A pdb=" N ARG 6 170 " --> pdb=" O SER 6 166 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LYS 6 174 " --> pdb=" O ARG 6 170 " (cutoff:3.500A) Processing helix chain '6' and resid 192 through 216 removed outlier: 3.527A pdb=" N GLN 6 199 " --> pdb=" O ASN 6 195 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLU 6 207 " --> pdb=" O SER 6 203 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU 6 209 " --> pdb=" O GLY 6 205 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N LEU 6 210 " --> pdb=" O VAL 6 206 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LYS 6 214 " --> pdb=" O LEU 6 210 " (cutoff:3.500A) Processing helix chain 'c' and resid 2 through 24 removed outlier: 3.594A pdb=" N ARG c 12 " --> pdb=" O GLY c 8 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N ASP c 24 " --> pdb=" O SER c 20 " (cutoff:3.500A) Processing helix chain 'c' and resid 25 through 82 removed outlier: 3.606A pdb=" N LEU c 29 " --> pdb=" O PRO c 25 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N VAL c 33 " --> pdb=" O LEU c 29 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N THR c 50 " --> pdb=" O ALA c 46 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLU c 53 " --> pdb=" O ARG c 49 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N GLU c 54 " --> pdb=" O THR c 50 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LYS c 55 " --> pdb=" O ILE c 51 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LYS c 69 " --> pdb=" O THR c 65 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEU c 77 " --> pdb=" O ASP c 73 " (cutoff:3.500A) Processing helix chain 'c' and resid 83 through 157 removed outlier: 3.667A pdb=" N SER c 96 " --> pdb=" O ALA c 92 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASN c 137 " --> pdb=" O LYS c 133 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N MET c 138 " --> pdb=" O THR c 134 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ALA c 141 " --> pdb=" O ASN c 137 " (cutoff:3.500A) Processing helix chain 'c' and resid 163 through 190 removed outlier: 3.795A pdb=" N ARG c 170 " --> pdb=" O SER c 166 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LYS c 174 " --> pdb=" O ARG c 170 " (cutoff:3.500A) Processing helix chain 'c' and resid 192 through 216 removed outlier: 3.527A pdb=" N GLN c 199 " --> pdb=" O ASN c 195 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLU c 207 " --> pdb=" O SER c 203 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU c 209 " --> pdb=" O GLY c 205 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N LEU c 210 " --> pdb=" O VAL c 206 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LYS c 214 " --> pdb=" O LEU c 210 " (cutoff:3.500A) Processing helix chain 'i' and resid 2 through 24 removed outlier: 3.593A pdb=" N ARG i 12 " --> pdb=" O GLY i 8 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N ASP i 24 " --> pdb=" O SER i 20 " (cutoff:3.500A) Processing helix chain 'i' and resid 25 through 82 removed outlier: 3.606A pdb=" N LEU i 29 " --> pdb=" O PRO i 25 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N VAL i 33 " --> pdb=" O LEU i 29 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N THR i 50 " --> pdb=" O ALA i 46 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N GLU i 53 " --> pdb=" O ARG i 49 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLU i 54 " --> pdb=" O THR i 50 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LYS i 55 " --> pdb=" O ILE i 51 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LYS i 69 " --> pdb=" O THR i 65 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEU i 77 " --> pdb=" O ASP i 73 " (cutoff:3.500A) Processing helix chain 'i' and resid 83 through 157 removed outlier: 3.668A pdb=" N SER i 96 " --> pdb=" O ALA i 92 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASN i 137 " --> pdb=" O LYS i 133 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N MET i 138 " --> pdb=" O THR i 134 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ALA i 141 " --> pdb=" O ASN i 137 " (cutoff:3.500A) Processing helix chain 'i' and resid 163 through 190 removed outlier: 3.795A pdb=" N ARG i 170 " --> pdb=" O SER i 166 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LYS i 174 " --> pdb=" O ARG i 170 " (cutoff:3.500A) Processing helix chain 'i' and resid 192 through 216 removed outlier: 3.527A pdb=" N GLN i 199 " --> pdb=" O ASN i 195 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLU i 207 " --> pdb=" O SER i 203 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU i 209 " --> pdb=" O GLY i 205 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N LEU i 210 " --> pdb=" O VAL i 206 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LYS i 214 " --> pdb=" O LEU i 210 " (cutoff:3.500A) Processing helix chain 'o' and resid 2 through 24 removed outlier: 3.594A pdb=" N ARG o 12 " --> pdb=" O GLY o 8 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N ASP o 24 " --> pdb=" O SER o 20 " (cutoff:3.500A) Processing helix chain 'o' and resid 25 through 82 removed outlier: 3.607A pdb=" N LEU o 29 " --> pdb=" O PRO o 25 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL o 33 " --> pdb=" O LEU o 29 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR o 50 " --> pdb=" O ALA o 46 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLU o 53 " --> pdb=" O ARG o 49 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLU o 54 " --> pdb=" O THR o 50 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LYS o 55 " --> pdb=" O ILE o 51 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LYS o 69 " --> pdb=" O THR o 65 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N LEU o 77 " --> pdb=" O ASP o 73 " (cutoff:3.500A) Processing helix chain 'o' and resid 83 through 157 removed outlier: 3.668A pdb=" N SER o 96 " --> pdb=" O ALA o 92 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASN o 137 " --> pdb=" O LYS o 133 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N MET o 138 " --> pdb=" O THR o 134 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ALA o 141 " --> pdb=" O ASN o 137 " (cutoff:3.500A) Processing helix chain 'o' and resid 163 through 190 removed outlier: 3.795A pdb=" N ARG o 170 " --> pdb=" O SER o 166 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LYS o 174 " --> pdb=" O ARG o 170 " (cutoff:3.500A) Processing helix chain 'o' and resid 192 through 216 removed outlier: 3.527A pdb=" N GLN o 199 " --> pdb=" O ASN o 195 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLU o 207 " --> pdb=" O SER o 203 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU o 209 " --> pdb=" O GLY o 205 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N LEU o 210 " --> pdb=" O VAL o 206 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LYS o 214 " --> pdb=" O LEU o 210 " (cutoff:3.500A) Processing helix chain 'u' and resid 2 through 24 removed outlier: 3.594A pdb=" N ARG u 12 " --> pdb=" O GLY u 8 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N ASP u 24 " --> pdb=" O SER u 20 " (cutoff:3.500A) Processing helix chain 'u' and resid 25 through 82 removed outlier: 3.606A pdb=" N LEU u 29 " --> pdb=" O PRO u 25 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N VAL u 33 " --> pdb=" O LEU u 29 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N THR u 50 " --> pdb=" O ALA u 46 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLU u 53 " --> pdb=" O ARG u 49 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLU u 54 " --> pdb=" O THR u 50 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LYS u 55 " --> pdb=" O ILE u 51 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LYS u 69 " --> pdb=" O THR u 65 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEU u 77 " --> pdb=" O ASP u 73 " (cutoff:3.500A) Processing helix chain 'u' and resid 83 through 157 removed outlier: 3.669A pdb=" N SER u 96 " --> pdb=" O ALA u 92 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASN u 137 " --> pdb=" O LYS u 133 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N MET u 138 " --> pdb=" O THR u 134 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ALA u 141 " --> pdb=" O ASN u 137 " (cutoff:3.500A) Processing helix chain 'u' and resid 163 through 190 removed outlier: 3.795A pdb=" N ARG u 170 " --> pdb=" O SER u 166 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LYS u 174 " --> pdb=" O ARG u 170 " (cutoff:3.500A) Processing helix chain 'u' and resid 192 through 216 removed outlier: 3.527A pdb=" N GLN u 199 " --> pdb=" O ASN u 195 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLU u 207 " --> pdb=" O SER u 203 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU u 209 " --> pdb=" O GLY u 205 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N LEU u 210 " --> pdb=" O VAL u 206 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LYS u 214 " --> pdb=" O LEU u 210 " (cutoff:3.500A) Processing helix chain 'AA' and resid 2 through 24 removed outlier: 3.594A pdb=" N ARGAA 12 " --> pdb=" O GLYAA 8 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N ASPAA 24 " --> pdb=" O SERAA 20 " (cutoff:3.500A) Processing helix chain 'AA' and resid 25 through 82 removed outlier: 3.606A pdb=" N LEUAA 29 " --> pdb=" O PROAA 25 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N VALAA 33 " --> pdb=" O LEUAA 29 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N THRAA 50 " --> pdb=" O ALAAA 46 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N GLUAA 53 " --> pdb=" O ARGAA 49 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N GLUAA 54 " --> pdb=" O THRAA 50 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LYSAA 55 " --> pdb=" O ILEAA 51 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LYSAA 69 " --> pdb=" O THRAA 65 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEUAA 77 " --> pdb=" O ASPAA 73 " (cutoff:3.500A) Processing helix chain 'AA' and resid 83 through 157 removed outlier: 3.668A pdb=" N SERAA 96 " --> pdb=" O ALAAA 92 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASNAA 137 " --> pdb=" O LYSAA 133 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N METAA 138 " --> pdb=" O THRAA 134 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ALAAA 141 " --> pdb=" O ASNAA 137 " (cutoff:3.500A) Processing helix chain 'AA' and resid 163 through 190 removed outlier: 3.795A pdb=" N ARGAA 170 " --> pdb=" O SERAA 166 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LYSAA 174 " --> pdb=" O ARGAA 170 " (cutoff:3.500A) Processing helix chain 'AA' and resid 192 through 216 removed outlier: 3.527A pdb=" N GLNAA 199 " --> pdb=" O ASNAA 195 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLUAA 207 " --> pdb=" O SERAA 203 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLUAA 209 " --> pdb=" O GLYAA 205 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N LEUAA 210 " --> pdb=" O VALAA 206 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LYSAA 214 " --> pdb=" O LEUAA 210 " (cutoff:3.500A) Processing helix chain 'AG' and resid 2 through 24 removed outlier: 3.593A pdb=" N ARGAG 12 " --> pdb=" O GLYAG 8 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N ASPAG 24 " --> pdb=" O SERAG 20 " (cutoff:3.500A) Processing helix chain 'AG' and resid 25 through 82 removed outlier: 3.606A pdb=" N LEUAG 29 " --> pdb=" O PROAG 25 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N VALAG 33 " --> pdb=" O LEUAG 29 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N THRAG 50 " --> pdb=" O ALAAG 46 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLUAG 53 " --> pdb=" O ARGAG 49 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLUAG 54 " --> pdb=" O THRAG 50 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N LYSAG 55 " --> pdb=" O ILEAG 51 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LYSAG 69 " --> pdb=" O THRAG 65 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N LEUAG 77 " --> pdb=" O ASPAG 73 " (cutoff:3.500A) Processing helix chain 'AG' and resid 83 through 157 removed outlier: 3.668A pdb=" N SERAG 96 " --> pdb=" O ALAAG 92 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASNAG 137 " --> pdb=" O LYSAG 133 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N METAG 138 " --> pdb=" O THRAG 134 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ALAAG 141 " --> pdb=" O ASNAG 137 " (cutoff:3.500A) Processing helix chain 'AG' and resid 163 through 190 removed outlier: 3.795A pdb=" N ARGAG 170 " --> pdb=" O SERAG 166 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LYSAG 174 " --> pdb=" O ARGAG 170 " (cutoff:3.500A) Processing helix chain 'AG' and resid 192 through 216 removed outlier: 3.527A pdb=" N GLNAG 199 " --> pdb=" O ASNAG 195 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLUAG 207 " --> pdb=" O SERAG 203 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLUAG 209 " --> pdb=" O GLYAG 205 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N LEUAG 210 " --> pdb=" O VALAG 206 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LYSAG 214 " --> pdb=" O LEUAG 210 " (cutoff:3.500A) Processing helix chain 'AM' and resid 2 through 24 removed outlier: 3.594A pdb=" N ARGAM 12 " --> pdb=" O GLYAM 8 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N ASPAM 24 " --> pdb=" O SERAM 20 " (cutoff:3.500A) Processing helix chain 'AM' and resid 25 through 82 removed outlier: 3.605A pdb=" N LEUAM 29 " --> pdb=" O PROAM 25 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N VALAM 33 " --> pdb=" O LEUAM 29 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THRAM 50 " --> pdb=" O ALAAM 46 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLUAM 53 " --> pdb=" O ARGAM 49 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N GLUAM 54 " --> pdb=" O THRAM 50 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N LYSAM 55 " --> pdb=" O ILEAM 51 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LYSAM 69 " --> pdb=" O THRAM 65 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N LEUAM 77 " --> pdb=" O ASPAM 73 " (cutoff:3.500A) Processing helix chain 'AM' and resid 83 through 157 removed outlier: 3.668A pdb=" N SERAM 96 " --> pdb=" O ALAAM 92 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASNAM 137 " --> pdb=" O LYSAM 133 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N METAM 138 " --> pdb=" O THRAM 134 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ALAAM 141 " --> pdb=" O ASNAM 137 " (cutoff:3.500A) Processing helix chain 'AM' and resid 163 through 190 removed outlier: 3.795A pdb=" N ARGAM 170 " --> pdb=" O SERAM 166 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LYSAM 174 " --> pdb=" O ARGAM 170 " (cutoff:3.500A) Processing helix chain 'AM' and resid 192 through 216 removed outlier: 3.528A pdb=" N GLNAM 199 " --> pdb=" O ASNAM 195 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLUAM 207 " --> pdb=" O SERAM 203 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLUAM 209 " --> pdb=" O GLYAM 205 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N LEUAM 210 " --> pdb=" O VALAM 206 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LYSAM 214 " --> pdb=" O LEUAM 210 " (cutoff:3.500A) Processing helix chain 'AS' and resid 2 through 24 removed outlier: 3.594A pdb=" N ARGAS 12 " --> pdb=" O GLYAS 8 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N ASPAS 24 " --> pdb=" O SERAS 20 " (cutoff:3.500A) Processing helix chain 'AS' and resid 25 through 82 removed outlier: 3.607A pdb=" N LEUAS 29 " --> pdb=" O PROAS 25 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N VALAS 33 " --> pdb=" O LEUAS 29 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N THRAS 50 " --> pdb=" O ALAAS 46 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLUAS 53 " --> pdb=" O ARGAS 49 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N GLUAS 54 " --> pdb=" O THRAS 50 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LYSAS 55 " --> pdb=" O ILEAS 51 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LYSAS 69 " --> pdb=" O THRAS 65 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEUAS 77 " --> pdb=" O ASPAS 73 " (cutoff:3.500A) Processing helix chain 'AS' and resid 83 through 157 removed outlier: 3.668A pdb=" N SERAS 96 " --> pdb=" O ALAAS 92 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASNAS 137 " --> pdb=" O LYSAS 133 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N METAS 138 " --> pdb=" O THRAS 134 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ALAAS 141 " --> pdb=" O ASNAS 137 " (cutoff:3.500A) Processing helix chain 'AS' and resid 163 through 190 removed outlier: 3.795A pdb=" N ARGAS 170 " --> pdb=" O SERAS 166 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LYSAS 174 " --> pdb=" O ARGAS 170 " (cutoff:3.500A) Processing helix chain 'AS' and resid 192 through 216 removed outlier: 3.527A pdb=" N GLNAS 199 " --> pdb=" O ASNAS 195 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N GLUAS 207 " --> pdb=" O SERAS 203 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLUAS 209 " --> pdb=" O GLYAS 205 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N LEUAS 210 " --> pdb=" O VALAS 206 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LYSAS 214 " --> pdb=" O LEUAS 210 " (cutoff:3.500A) Processing helix chain 'AY' and resid 2 through 24 removed outlier: 3.593A pdb=" N ARGAY 12 " --> pdb=" O GLYAY 8 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N ASPAY 24 " --> pdb=" O SERAY 20 " (cutoff:3.500A) Processing helix chain 'AY' and resid 25 through 82 removed outlier: 3.606A pdb=" N LEUAY 29 " --> pdb=" O PROAY 25 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N VALAY 33 " --> pdb=" O LEUAY 29 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THRAY 50 " --> pdb=" O ALAAY 46 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLUAY 53 " --> pdb=" O ARGAY 49 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLUAY 54 " --> pdb=" O THRAY 50 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LYSAY 55 " --> pdb=" O ILEAY 51 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LYSAY 69 " --> pdb=" O THRAY 65 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEUAY 77 " --> pdb=" O ASPAY 73 " (cutoff:3.500A) Processing helix chain 'AY' and resid 83 through 157 removed outlier: 3.669A pdb=" N SERAY 96 " --> pdb=" O ALAAY 92 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASNAY 137 " --> pdb=" O LYSAY 133 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N METAY 138 " --> pdb=" O THRAY 134 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ALAAY 141 " --> pdb=" O ASNAY 137 " (cutoff:3.500A) Processing helix chain 'AY' and resid 163 through 190 removed outlier: 3.795A pdb=" N ARGAY 170 " --> pdb=" O SERAY 166 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LYSAY 174 " --> pdb=" O ARGAY 170 " (cutoff:3.500A) Processing helix chain 'AY' and resid 192 through 216 removed outlier: 3.527A pdb=" N GLNAY 199 " --> pdb=" O ASNAY 195 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N GLUAY 207 " --> pdb=" O SERAY 203 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLUAY 209 " --> pdb=" O GLYAY 205 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N LEUAY 210 " --> pdb=" O VALAY 206 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LYSAY 214 " --> pdb=" O LEUAY 210 " (cutoff:3.500A) Processing helix chain 'C' and resid 2 through 23 Processing helix chain 'C' and resid 24 through 82 removed outlier: 3.997A pdb=" N VAL C 28 " --> pdb=" O ASP C 24 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N VAL C 33 " --> pdb=" O LEU C 29 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LYS C 76 " --> pdb=" O GLU C 72 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N LEU C 77 " --> pdb=" O ASP C 73 " (cutoff:3.500A) Processing helix chain 'C' and resid 83 through 157 Processing helix chain 'C' and resid 163 through 190 removed outlier: 4.269A pdb=" N ARG C 170 " --> pdb=" O SER C 166 " (cutoff:3.500A) Processing helix chain 'C' and resid 191 through 216 removed outlier: 5.495A pdb=" N ASN C 195 " --> pdb=" O PHE C 191 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLN C 199 " --> pdb=" O ASN C 195 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N VAL C 206 " --> pdb=" O ALA C 202 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N GLU C 207 " --> pdb=" O SER C 203 " (cutoff:3.500A) Processing helix chain 'J' and resid 2 through 23 Processing helix chain 'J' and resid 24 through 82 removed outlier: 3.997A pdb=" N VAL J 28 " --> pdb=" O ASP J 24 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N VAL J 33 " --> pdb=" O LEU J 29 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LYS J 76 " --> pdb=" O GLU J 72 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N LEU J 77 " --> pdb=" O ASP J 73 " (cutoff:3.500A) Processing helix chain 'J' and resid 83 through 157 Processing helix chain 'J' and resid 163 through 190 removed outlier: 4.270A pdb=" N ARG J 170 " --> pdb=" O SER J 166 " (cutoff:3.500A) Processing helix chain 'J' and resid 191 through 216 removed outlier: 5.495A pdb=" N ASN J 195 " --> pdb=" O PHE J 191 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLN J 199 " --> pdb=" O ASN J 195 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N VAL J 206 " --> pdb=" O ALA J 202 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N GLU J 207 " --> pdb=" O SER J 203 " (cutoff:3.500A) Processing helix chain 'P' and resid 2 through 23 Processing helix chain 'P' and resid 24 through 82 removed outlier: 3.997A pdb=" N VAL P 28 " --> pdb=" O ASP P 24 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N VAL P 33 " --> pdb=" O LEU P 29 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS P 76 " --> pdb=" O GLU P 72 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N LEU P 77 " --> pdb=" O ASP P 73 " (cutoff:3.500A) Processing helix chain 'P' and resid 83 through 157 Processing helix chain 'P' and resid 163 through 190 removed outlier: 4.269A pdb=" N ARG P 170 " --> pdb=" O SER P 166 " (cutoff:3.500A) Processing helix chain 'P' and resid 191 through 216 removed outlier: 5.495A pdb=" N ASN P 195 " --> pdb=" O PHE P 191 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLN P 199 " --> pdb=" O ASN P 195 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N VAL P 206 " --> pdb=" O ALA P 202 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N GLU P 207 " --> pdb=" O SER P 203 " (cutoff:3.500A) Processing helix chain 'V' and resid 2 through 23 Processing helix chain 'V' and resid 24 through 82 removed outlier: 3.997A pdb=" N VAL V 28 " --> pdb=" O ASP V 24 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N VAL V 33 " --> pdb=" O LEU V 29 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LYS V 76 " --> pdb=" O GLU V 72 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N LEU V 77 " --> pdb=" O ASP V 73 " (cutoff:3.500A) Processing helix chain 'V' and resid 83 through 157 Processing helix chain 'V' and resid 163 through 190 removed outlier: 4.270A pdb=" N ARG V 170 " --> pdb=" O SER V 166 " (cutoff:3.500A) Processing helix chain 'V' and resid 191 through 216 removed outlier: 5.495A pdb=" N ASN V 195 " --> pdb=" O PHE V 191 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLN V 199 " --> pdb=" O ASN V 195 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N VAL V 206 " --> pdb=" O ALA V 202 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N GLU V 207 " --> pdb=" O SER V 203 " (cutoff:3.500A) Processing helix chain '1' and resid 2 through 23 Processing helix chain '1' and resid 24 through 82 removed outlier: 3.997A pdb=" N VAL 1 28 " --> pdb=" O ASP 1 24 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N VAL 1 33 " --> pdb=" O LEU 1 29 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS 1 76 " --> pdb=" O GLU 1 72 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N LEU 1 77 " --> pdb=" O ASP 1 73 " (cutoff:3.500A) Processing helix chain '1' and resid 83 through 157 Processing helix chain '1' and resid 163 through 190 removed outlier: 4.270A pdb=" N ARG 1 170 " --> pdb=" O SER 1 166 " (cutoff:3.500A) Processing helix chain '1' and resid 191 through 216 removed outlier: 5.495A pdb=" N ASN 1 195 " --> pdb=" O PHE 1 191 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLN 1 199 " --> pdb=" O ASN 1 195 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N VAL 1 206 " --> pdb=" O ALA 1 202 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N GLU 1 207 " --> pdb=" O SER 1 203 " (cutoff:3.500A) Processing helix chain '7' and resid 2 through 23 Processing helix chain '7' and resid 24 through 82 removed outlier: 3.997A pdb=" N VAL 7 28 " --> pdb=" O ASP 7 24 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N VAL 7 33 " --> pdb=" O LEU 7 29 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS 7 76 " --> pdb=" O GLU 7 72 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N LEU 7 77 " --> pdb=" O ASP 7 73 " (cutoff:3.500A) Processing helix chain '7' and resid 83 through 157 Processing helix chain '7' and resid 163 through 190 removed outlier: 4.270A pdb=" N ARG 7 170 " --> pdb=" O SER 7 166 " (cutoff:3.500A) Processing helix chain '7' and resid 191 through 216 removed outlier: 5.495A pdb=" N ASN 7 195 " --> pdb=" O PHE 7 191 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLN 7 199 " --> pdb=" O ASN 7 195 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N VAL 7 206 " --> pdb=" O ALA 7 202 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N GLU 7 207 " --> pdb=" O SER 7 203 " (cutoff:3.500A) Processing helix chain 'd' and resid 2 through 23 Processing helix chain 'd' and resid 24 through 82 removed outlier: 3.997A pdb=" N VAL d 28 " --> pdb=" O ASP d 24 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N VAL d 33 " --> pdb=" O LEU d 29 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LYS d 76 " --> pdb=" O GLU d 72 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N LEU d 77 " --> pdb=" O ASP d 73 " (cutoff:3.500A) Processing helix chain 'd' and resid 83 through 157 Processing helix chain 'd' and resid 163 through 190 removed outlier: 4.270A pdb=" N ARG d 170 " --> pdb=" O SER d 166 " (cutoff:3.500A) Processing helix chain 'd' and resid 191 through 216 removed outlier: 5.495A pdb=" N ASN d 195 " --> pdb=" O PHE d 191 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLN d 199 " --> pdb=" O ASN d 195 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N VAL d 206 " --> pdb=" O ALA d 202 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N GLU d 207 " --> pdb=" O SER d 203 " (cutoff:3.500A) Processing helix chain 'j' and resid 2 through 23 Processing helix chain 'j' and resid 24 through 82 removed outlier: 3.997A pdb=" N VAL j 28 " --> pdb=" O ASP j 24 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N VAL j 33 " --> pdb=" O LEU j 29 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LYS j 76 " --> pdb=" O GLU j 72 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N LEU j 77 " --> pdb=" O ASP j 73 " (cutoff:3.500A) Processing helix chain 'j' and resid 83 through 157 Processing helix chain 'j' and resid 163 through 190 removed outlier: 4.269A pdb=" N ARG j 170 " --> pdb=" O SER j 166 " (cutoff:3.500A) Processing helix chain 'j' and resid 191 through 216 removed outlier: 5.496A pdb=" N ASN j 195 " --> pdb=" O PHE j 191 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLN j 199 " --> pdb=" O ASN j 195 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N VAL j 206 " --> pdb=" O ALA j 202 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N GLU j 207 " --> pdb=" O SER j 203 " (cutoff:3.500A) Processing helix chain 'p' and resid 2 through 23 Processing helix chain 'p' and resid 24 through 82 removed outlier: 3.997A pdb=" N VAL p 28 " --> pdb=" O ASP p 24 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N VAL p 33 " --> pdb=" O LEU p 29 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LYS p 76 " --> pdb=" O GLU p 72 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N LEU p 77 " --> pdb=" O ASP p 73 " (cutoff:3.500A) Processing helix chain 'p' and resid 83 through 157 Processing helix chain 'p' and resid 163 through 190 removed outlier: 4.269A pdb=" N ARG p 170 " --> pdb=" O SER p 166 " (cutoff:3.500A) Processing helix chain 'p' and resid 191 through 216 removed outlier: 5.495A pdb=" N ASN p 195 " --> pdb=" O PHE p 191 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLN p 199 " --> pdb=" O ASN p 195 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N VAL p 206 " --> pdb=" O ALA p 202 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N GLU p 207 " --> pdb=" O SER p 203 " (cutoff:3.500A) Processing helix chain 'v' and resid 2 through 23 Processing helix chain 'v' and resid 24 through 82 removed outlier: 3.997A pdb=" N VAL v 28 " --> pdb=" O ASP v 24 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N VAL v 33 " --> pdb=" O LEU v 29 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LYS v 76 " --> pdb=" O GLU v 72 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N LEU v 77 " --> pdb=" O ASP v 73 " (cutoff:3.500A) Processing helix chain 'v' and resid 83 through 157 Processing helix chain 'v' and resid 163 through 190 removed outlier: 4.269A pdb=" N ARG v 170 " --> pdb=" O SER v 166 " (cutoff:3.500A) Processing helix chain 'v' and resid 191 through 216 removed outlier: 5.495A pdb=" N ASN v 195 " --> pdb=" O PHE v 191 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLN v 199 " --> pdb=" O ASN v 195 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N VAL v 206 " --> pdb=" O ALA v 202 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N GLU v 207 " --> pdb=" O SER v 203 " (cutoff:3.500A) Processing helix chain 'AB' and resid 2 through 23 Processing helix chain 'AB' and resid 24 through 82 removed outlier: 3.997A pdb=" N VALAB 28 " --> pdb=" O ASPAB 24 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N VALAB 33 " --> pdb=" O LEUAB 29 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LYSAB 76 " --> pdb=" O GLUAB 72 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N LEUAB 77 " --> pdb=" O ASPAB 73 " (cutoff:3.500A) Processing helix chain 'AB' and resid 83 through 157 Processing helix chain 'AB' and resid 163 through 190 removed outlier: 4.270A pdb=" N ARGAB 170 " --> pdb=" O SERAB 166 " (cutoff:3.500A) Processing helix chain 'AB' and resid 191 through 216 removed outlier: 5.495A pdb=" N ASNAB 195 " --> pdb=" O PHEAB 191 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLNAB 199 " --> pdb=" O ASNAB 195 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N VALAB 206 " --> pdb=" O ALAAB 202 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N GLUAB 207 " --> pdb=" O SERAB 203 " (cutoff:3.500A) Processing helix chain 'AH' and resid 2 through 23 Processing helix chain 'AH' and resid 24 through 82 removed outlier: 3.997A pdb=" N VALAH 28 " --> pdb=" O ASPAH 24 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N VALAH 33 " --> pdb=" O LEUAH 29 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LYSAH 76 " --> pdb=" O GLUAH 72 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N LEUAH 77 " --> pdb=" O ASPAH 73 " (cutoff:3.500A) Processing helix chain 'AH' and resid 83 through 157 Processing helix chain 'AH' and resid 163 through 190 removed outlier: 4.269A pdb=" N ARGAH 170 " --> pdb=" O SERAH 166 " (cutoff:3.500A) Processing helix chain 'AH' and resid 191 through 216 removed outlier: 5.495A pdb=" N ASNAH 195 " --> pdb=" O PHEAH 191 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLNAH 199 " --> pdb=" O ASNAH 195 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N VALAH 206 " --> pdb=" O ALAAH 202 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N GLUAH 207 " --> pdb=" O SERAH 203 " (cutoff:3.500A) Processing helix chain 'AN' and resid 2 through 23 Processing helix chain 'AN' and resid 24 through 82 removed outlier: 3.997A pdb=" N VALAN 28 " --> pdb=" O ASPAN 24 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N VALAN 33 " --> pdb=" O LEUAN 29 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LYSAN 76 " --> pdb=" O GLUAN 72 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N LEUAN 77 " --> pdb=" O ASPAN 73 " (cutoff:3.500A) Processing helix chain 'AN' and resid 83 through 157 Processing helix chain 'AN' and resid 163 through 190 removed outlier: 4.270A pdb=" N ARGAN 170 " --> pdb=" O SERAN 166 " (cutoff:3.500A) Processing helix chain 'AN' and resid 191 through 216 removed outlier: 5.495A pdb=" N ASNAN 195 " --> pdb=" O PHEAN 191 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLNAN 199 " --> pdb=" O ASNAN 195 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N VALAN 206 " --> pdb=" O ALAAN 202 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N GLUAN 207 " --> pdb=" O SERAN 203 " (cutoff:3.500A) Processing helix chain 'AT' and resid 2 through 23 Processing helix chain 'AT' and resid 24 through 82 removed outlier: 3.997A pdb=" N VALAT 28 " --> pdb=" O ASPAT 24 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N VALAT 33 " --> pdb=" O LEUAT 29 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LYSAT 76 " --> pdb=" O GLUAT 72 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N LEUAT 77 " --> pdb=" O ASPAT 73 " (cutoff:3.500A) Processing helix chain 'AT' and resid 83 through 157 Processing helix chain 'AT' and resid 163 through 190 removed outlier: 4.270A pdb=" N ARGAT 170 " --> pdb=" O SERAT 166 " (cutoff:3.500A) Processing helix chain 'AT' and resid 191 through 216 removed outlier: 5.495A pdb=" N ASNAT 195 " --> pdb=" O PHEAT 191 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLNAT 199 " --> pdb=" O ASNAT 195 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N VALAT 206 " --> pdb=" O ALAAT 202 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N GLUAT 207 " --> pdb=" O SERAT 203 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 2 through 23 Processing helix chain 'AZ' and resid 24 through 82 removed outlier: 3.997A pdb=" N VALAZ 28 " --> pdb=" O ASPAZ 24 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N VALAZ 33 " --> pdb=" O LEUAZ 29 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LYSAZ 76 " --> pdb=" O GLUAZ 72 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N LEUAZ 77 " --> pdb=" O ASPAZ 73 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 83 through 157 Processing helix chain 'AZ' and resid 163 through 190 removed outlier: 4.269A pdb=" N ARGAZ 170 " --> pdb=" O SERAZ 166 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 191 through 216 removed outlier: 5.495A pdb=" N ASNAZ 195 " --> pdb=" O PHEAZ 191 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLNAZ 199 " --> pdb=" O ASNAZ 195 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N VALAZ 206 " --> pdb=" O ALAAZ 202 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N GLUAZ 207 " --> pdb=" O SERAZ 203 " (cutoff:3.500A) Processing helix chain 'E' and resid 2 through 24 removed outlier: 5.277A pdb=" N ASP E 24 " --> pdb=" O SER E 20 " (cutoff:3.500A) Processing helix chain 'E' and resid 25 through 82 removed outlier: 3.500A pdb=" N THR E 50 " --> pdb=" O ALA E 46 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLU E 53 " --> pdb=" O ARG E 49 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLN E 66 " --> pdb=" O ASN E 62 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LYS E 76 " --> pdb=" O GLU E 72 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEU E 77 " --> pdb=" O ASP E 73 " (cutoff:3.500A) Processing helix chain 'E' and resid 83 through 157 removed outlier: 3.657A pdb=" N GLN E 110 " --> pdb=" O THR E 106 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ASN E 117 " --> pdb=" O THR E 113 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ASN E 137 " --> pdb=" O LYS E 133 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N MET E 138 " --> pdb=" O THR E 134 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ALA E 141 " --> pdb=" O ASN E 137 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ARG E 142 " --> pdb=" O MET E 138 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LYS E 147 " --> pdb=" O ALA E 143 " (cutoff:3.500A) Processing helix chain 'E' and resid 163 through 190 removed outlier: 3.880A pdb=" N ARG E 170 " --> pdb=" O SER E 166 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N MET E 178 " --> pdb=" O LYS E 174 " (cutoff:3.500A) Processing helix chain 'E' and resid 191 through 216 removed outlier: 5.218A pdb=" N ASN E 195 " --> pdb=" O PHE E 191 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N GLN E 196 " --> pdb=" O GLY E 192 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N GLN E 199 " --> pdb=" O ASN E 195 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLY E 205 " --> pdb=" O GLU E 201 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N VAL E 206 " --> pdb=" O ALA E 202 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LEU E 210 " --> pdb=" O VAL E 206 " (cutoff:3.500A) Processing helix chain 'K' and resid 2 through 24 removed outlier: 5.277A pdb=" N ASP K 24 " --> pdb=" O SER K 20 " (cutoff:3.500A) Processing helix chain 'K' and resid 25 through 82 removed outlier: 3.500A pdb=" N THR K 50 " --> pdb=" O ALA K 46 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLU K 53 " --> pdb=" O ARG K 49 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLN K 66 " --> pdb=" O ASN K 62 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LYS K 76 " --> pdb=" O GLU K 72 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEU K 77 " --> pdb=" O ASP K 73 " (cutoff:3.500A) Processing helix chain 'K' and resid 83 through 157 removed outlier: 3.657A pdb=" N GLN K 110 " --> pdb=" O THR K 106 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ASN K 117 " --> pdb=" O THR K 113 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASN K 137 " --> pdb=" O LYS K 133 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N MET K 138 " --> pdb=" O THR K 134 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ALA K 141 " --> pdb=" O ASN K 137 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ARG K 142 " --> pdb=" O MET K 138 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LYS K 147 " --> pdb=" O ALA K 143 " (cutoff:3.500A) Processing helix chain 'K' and resid 163 through 190 removed outlier: 3.880A pdb=" N ARG K 170 " --> pdb=" O SER K 166 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N MET K 178 " --> pdb=" O LYS K 174 " (cutoff:3.500A) Processing helix chain 'K' and resid 191 through 216 removed outlier: 5.218A pdb=" N ASN K 195 " --> pdb=" O PHE K 191 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N GLN K 196 " --> pdb=" O GLY K 192 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N GLN K 199 " --> pdb=" O ASN K 195 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLY K 205 " --> pdb=" O GLU K 201 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N VAL K 206 " --> pdb=" O ALA K 202 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N LEU K 210 " --> pdb=" O VAL K 206 " (cutoff:3.500A) Processing helix chain 'Q' and resid 2 through 24 removed outlier: 5.277A pdb=" N ASP Q 24 " --> pdb=" O SER Q 20 " (cutoff:3.500A) Processing helix chain 'Q' and resid 25 through 82 removed outlier: 3.987A pdb=" N GLU Q 53 " --> pdb=" O ARG Q 49 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLN Q 66 " --> pdb=" O ASN Q 62 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LYS Q 76 " --> pdb=" O GLU Q 72 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEU Q 77 " --> pdb=" O ASP Q 73 " (cutoff:3.500A) Processing helix chain 'Q' and resid 83 through 157 removed outlier: 3.657A pdb=" N GLN Q 110 " --> pdb=" O THR Q 106 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ASN Q 117 " --> pdb=" O THR Q 113 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ASN Q 137 " --> pdb=" O LYS Q 133 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N MET Q 138 " --> pdb=" O THR Q 134 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ALA Q 141 " --> pdb=" O ASN Q 137 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ARG Q 142 " --> pdb=" O MET Q 138 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LYS Q 147 " --> pdb=" O ALA Q 143 " (cutoff:3.500A) Processing helix chain 'Q' and resid 163 through 190 removed outlier: 3.880A pdb=" N ARG Q 170 " --> pdb=" O SER Q 166 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N MET Q 178 " --> pdb=" O LYS Q 174 " (cutoff:3.500A) Processing helix chain 'Q' and resid 191 through 216 removed outlier: 5.218A pdb=" N ASN Q 195 " --> pdb=" O PHE Q 191 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N GLN Q 196 " --> pdb=" O GLY Q 192 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLN Q 199 " --> pdb=" O ASN Q 195 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLY Q 205 " --> pdb=" O GLU Q 201 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N VAL Q 206 " --> pdb=" O ALA Q 202 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N LEU Q 210 " --> pdb=" O VAL Q 206 " (cutoff:3.500A) Processing helix chain 'W' and resid 2 through 24 removed outlier: 5.277A pdb=" N ASP W 24 " --> pdb=" O SER W 20 " (cutoff:3.500A) Processing helix chain 'W' and resid 25 through 82 removed outlier: 3.988A pdb=" N GLU W 53 " --> pdb=" O ARG W 49 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLN W 66 " --> pdb=" O ASN W 62 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LYS W 76 " --> pdb=" O GLU W 72 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LEU W 77 " --> pdb=" O ASP W 73 " (cutoff:3.500A) Processing helix chain 'W' and resid 83 through 157 removed outlier: 3.657A pdb=" N GLN W 110 " --> pdb=" O THR W 106 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ASN W 117 " --> pdb=" O THR W 113 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ASN W 137 " --> pdb=" O LYS W 133 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N MET W 138 " --> pdb=" O THR W 134 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ALA W 141 " --> pdb=" O ASN W 137 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ARG W 142 " --> pdb=" O MET W 138 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LYS W 147 " --> pdb=" O ALA W 143 " (cutoff:3.500A) Processing helix chain 'W' and resid 163 through 190 removed outlier: 3.880A pdb=" N ARG W 170 " --> pdb=" O SER W 166 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N MET W 178 " --> pdb=" O LYS W 174 " (cutoff:3.500A) Processing helix chain 'W' and resid 191 through 216 removed outlier: 5.218A pdb=" N ASN W 195 " --> pdb=" O PHE W 191 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N GLN W 196 " --> pdb=" O GLY W 192 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N GLN W 199 " --> pdb=" O ASN W 195 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLY W 205 " --> pdb=" O GLU W 201 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N VAL W 206 " --> pdb=" O ALA W 202 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N LEU W 210 " --> pdb=" O VAL W 206 " (cutoff:3.500A) Processing helix chain '2' and resid 2 through 24 removed outlier: 5.277A pdb=" N ASP 2 24 " --> pdb=" O SER 2 20 " (cutoff:3.500A) Processing helix chain '2' and resid 25 through 82 removed outlier: 3.987A pdb=" N GLU 2 53 " --> pdb=" O ARG 2 49 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLN 2 66 " --> pdb=" O ASN 2 62 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LYS 2 76 " --> pdb=" O GLU 2 72 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LEU 2 77 " --> pdb=" O ASP 2 73 " (cutoff:3.500A) Processing helix chain '2' and resid 83 through 157 removed outlier: 3.657A pdb=" N GLN 2 110 " --> pdb=" O THR 2 106 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASN 2 117 " --> pdb=" O THR 2 113 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ASN 2 137 " --> pdb=" O LYS 2 133 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N MET 2 138 " --> pdb=" O THR 2 134 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ALA 2 141 " --> pdb=" O ASN 2 137 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ARG 2 142 " --> pdb=" O MET 2 138 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LYS 2 147 " --> pdb=" O ALA 2 143 " (cutoff:3.500A) Processing helix chain '2' and resid 163 through 190 removed outlier: 3.881A pdb=" N ARG 2 170 " --> pdb=" O SER 2 166 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N MET 2 178 " --> pdb=" O LYS 2 174 " (cutoff:3.500A) Processing helix chain '2' and resid 191 through 216 removed outlier: 5.218A pdb=" N ASN 2 195 " --> pdb=" O PHE 2 191 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N GLN 2 196 " --> pdb=" O GLY 2 192 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLN 2 199 " --> pdb=" O ASN 2 195 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N GLY 2 205 " --> pdb=" O GLU 2 201 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N VAL 2 206 " --> pdb=" O ALA 2 202 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N LEU 2 210 " --> pdb=" O VAL 2 206 " (cutoff:3.500A) Processing helix chain '8' and resid 2 through 24 removed outlier: 5.277A pdb=" N ASP 8 24 " --> pdb=" O SER 8 20 " (cutoff:3.500A) Processing helix chain '8' and resid 25 through 82 removed outlier: 3.501A pdb=" N THR 8 50 " --> pdb=" O ALA 8 46 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLU 8 53 " --> pdb=" O ARG 8 49 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLN 8 66 " --> pdb=" O ASN 8 62 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LYS 8 76 " --> pdb=" O GLU 8 72 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LEU 8 77 " --> pdb=" O ASP 8 73 " (cutoff:3.500A) Processing helix chain '8' and resid 83 through 157 removed outlier: 3.657A pdb=" N GLN 8 110 " --> pdb=" O THR 8 106 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASN 8 117 " --> pdb=" O THR 8 113 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASN 8 137 " --> pdb=" O LYS 8 133 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N MET 8 138 " --> pdb=" O THR 8 134 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ALA 8 141 " --> pdb=" O ASN 8 137 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ARG 8 142 " --> pdb=" O MET 8 138 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LYS 8 147 " --> pdb=" O ALA 8 143 " (cutoff:3.500A) Processing helix chain '8' and resid 163 through 190 removed outlier: 3.880A pdb=" N ARG 8 170 " --> pdb=" O SER 8 166 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N MET 8 178 " --> pdb=" O LYS 8 174 " (cutoff:3.500A) Processing helix chain '8' and resid 191 through 216 removed outlier: 5.218A pdb=" N ASN 8 195 " --> pdb=" O PHE 8 191 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N GLN 8 196 " --> pdb=" O GLY 8 192 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N GLN 8 199 " --> pdb=" O ASN 8 195 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLY 8 205 " --> pdb=" O GLU 8 201 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N VAL 8 206 " --> pdb=" O ALA 8 202 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LEU 8 210 " --> pdb=" O VAL 8 206 " (cutoff:3.500A) Processing helix chain 'e' and resid 2 through 24 removed outlier: 5.277A pdb=" N ASP e 24 " --> pdb=" O SER e 20 " (cutoff:3.500A) Processing helix chain 'e' and resid 25 through 82 removed outlier: 3.500A pdb=" N THR e 50 " --> pdb=" O ALA e 46 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLU e 53 " --> pdb=" O ARG e 49 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLN e 66 " --> pdb=" O ASN e 62 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LYS e 76 " --> pdb=" O GLU e 72 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEU e 77 " --> pdb=" O ASP e 73 " (cutoff:3.500A) Processing helix chain 'e' and resid 83 through 157 removed outlier: 3.657A pdb=" N GLN e 110 " --> pdb=" O THR e 106 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASN e 117 " --> pdb=" O THR e 113 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASN e 137 " --> pdb=" O LYS e 133 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N MET e 138 " --> pdb=" O THR e 134 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ALA e 141 " --> pdb=" O ASN e 137 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ARG e 142 " --> pdb=" O MET e 138 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LYS e 147 " --> pdb=" O ALA e 143 " (cutoff:3.500A) Processing helix chain 'e' and resid 163 through 190 removed outlier: 3.880A pdb=" N ARG e 170 " --> pdb=" O SER e 166 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N MET e 178 " --> pdb=" O LYS e 174 " (cutoff:3.500A) Processing helix chain 'e' and resid 191 through 216 removed outlier: 5.218A pdb=" N ASN e 195 " --> pdb=" O PHE e 191 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N GLN e 196 " --> pdb=" O GLY e 192 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N GLN e 199 " --> pdb=" O ASN e 195 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLY e 205 " --> pdb=" O GLU e 201 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N VAL e 206 " --> pdb=" O ALA e 202 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LEU e 210 " --> pdb=" O VAL e 206 " (cutoff:3.500A) Processing helix chain 'k' and resid 2 through 24 removed outlier: 5.277A pdb=" N ASP k 24 " --> pdb=" O SER k 20 " (cutoff:3.500A) Processing helix chain 'k' and resid 25 through 82 removed outlier: 3.500A pdb=" N THR k 50 " --> pdb=" O ALA k 46 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N GLU k 53 " --> pdb=" O ARG k 49 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLN k 66 " --> pdb=" O ASN k 62 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N LYS k 76 " --> pdb=" O GLU k 72 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LEU k 77 " --> pdb=" O ASP k 73 " (cutoff:3.500A) Processing helix chain 'k' and resid 83 through 157 removed outlier: 3.657A pdb=" N GLN k 110 " --> pdb=" O THR k 106 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ASN k 117 " --> pdb=" O THR k 113 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASN k 137 " --> pdb=" O LYS k 133 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N MET k 138 " --> pdb=" O THR k 134 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ALA k 141 " --> pdb=" O ASN k 137 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ARG k 142 " --> pdb=" O MET k 138 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LYS k 147 " --> pdb=" O ALA k 143 " (cutoff:3.500A) Processing helix chain 'k' and resid 163 through 190 removed outlier: 3.880A pdb=" N ARG k 170 " --> pdb=" O SER k 166 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N MET k 178 " --> pdb=" O LYS k 174 " (cutoff:3.500A) Processing helix chain 'k' and resid 191 through 216 removed outlier: 5.218A pdb=" N ASN k 195 " --> pdb=" O PHE k 191 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N GLN k 196 " --> pdb=" O GLY k 192 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N GLN k 199 " --> pdb=" O ASN k 195 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLY k 205 " --> pdb=" O GLU k 201 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N VAL k 206 " --> pdb=" O ALA k 202 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LEU k 210 " --> pdb=" O VAL k 206 " (cutoff:3.500A) Processing helix chain 'q' and resid 2 through 24 removed outlier: 5.277A pdb=" N ASP q 24 " --> pdb=" O SER q 20 " (cutoff:3.500A) Processing helix chain 'q' and resid 25 through 82 removed outlier: 3.501A pdb=" N THR q 50 " --> pdb=" O ALA q 46 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N GLU q 53 " --> pdb=" O ARG q 49 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLN q 66 " --> pdb=" O ASN q 62 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LYS q 76 " --> pdb=" O GLU q 72 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEU q 77 " --> pdb=" O ASP q 73 " (cutoff:3.500A) Processing helix chain 'q' and resid 83 through 157 removed outlier: 3.657A pdb=" N GLN q 110 " --> pdb=" O THR q 106 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ASN q 117 " --> pdb=" O THR q 113 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASN q 137 " --> pdb=" O LYS q 133 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N MET q 138 " --> pdb=" O THR q 134 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ALA q 141 " --> pdb=" O ASN q 137 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ARG q 142 " --> pdb=" O MET q 138 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LYS q 147 " --> pdb=" O ALA q 143 " (cutoff:3.500A) Processing helix chain 'q' and resid 163 through 190 removed outlier: 3.880A pdb=" N ARG q 170 " --> pdb=" O SER q 166 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N MET q 178 " --> pdb=" O LYS q 174 " (cutoff:3.500A) Processing helix chain 'q' and resid 191 through 216 removed outlier: 5.218A pdb=" N ASN q 195 " --> pdb=" O PHE q 191 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N GLN q 196 " --> pdb=" O GLY q 192 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N GLN q 199 " --> pdb=" O ASN q 195 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLY q 205 " --> pdb=" O GLU q 201 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N VAL q 206 " --> pdb=" O ALA q 202 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LEU q 210 " --> pdb=" O VAL q 206 " (cutoff:3.500A) Processing helix chain 'w' and resid 2 through 24 removed outlier: 5.277A pdb=" N ASP w 24 " --> pdb=" O SER w 20 " (cutoff:3.500A) Processing helix chain 'w' and resid 25 through 82 removed outlier: 3.501A pdb=" N THR w 50 " --> pdb=" O ALA w 46 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLU w 53 " --> pdb=" O ARG w 49 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLN w 66 " --> pdb=" O ASN w 62 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N LYS w 76 " --> pdb=" O GLU w 72 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEU w 77 " --> pdb=" O ASP w 73 " (cutoff:3.500A) Processing helix chain 'w' and resid 83 through 157 removed outlier: 3.656A pdb=" N GLN w 110 " --> pdb=" O THR w 106 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ASN w 117 " --> pdb=" O THR w 113 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASN w 137 " --> pdb=" O LYS w 133 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N MET w 138 " --> pdb=" O THR w 134 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ALA w 141 " --> pdb=" O ASN w 137 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ARG w 142 " --> pdb=" O MET w 138 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LYS w 147 " --> pdb=" O ALA w 143 " (cutoff:3.500A) Processing helix chain 'w' and resid 163 through 190 removed outlier: 3.880A pdb=" N ARG w 170 " --> pdb=" O SER w 166 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N MET w 178 " --> pdb=" O LYS w 174 " (cutoff:3.500A) Processing helix chain 'w' and resid 191 through 216 removed outlier: 5.217A pdb=" N ASN w 195 " --> pdb=" O PHE w 191 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N GLN w 196 " --> pdb=" O GLY w 192 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N GLN w 199 " --> pdb=" O ASN w 195 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLY w 205 " --> pdb=" O GLU w 201 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N VAL w 206 " --> pdb=" O ALA w 202 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LEU w 210 " --> pdb=" O VAL w 206 " (cutoff:3.500A) Processing helix chain 'AC' and resid 2 through 24 removed outlier: 5.277A pdb=" N ASPAC 24 " --> pdb=" O SERAC 20 " (cutoff:3.500A) Processing helix chain 'AC' and resid 25 through 82 removed outlier: 3.500A pdb=" N THRAC 50 " --> pdb=" O ALAAC 46 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLUAC 53 " --> pdb=" O ARGAC 49 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLNAC 66 " --> pdb=" O ASNAC 62 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LYSAC 76 " --> pdb=" O GLUAC 72 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEUAC 77 " --> pdb=" O ASPAC 73 " (cutoff:3.500A) Processing helix chain 'AC' and resid 83 through 157 removed outlier: 3.657A pdb=" N GLNAC 110 " --> pdb=" O THRAC 106 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASNAC 117 " --> pdb=" O THRAC 113 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ASNAC 137 " --> pdb=" O LYSAC 133 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N METAC 138 " --> pdb=" O THRAC 134 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ALAAC 141 " --> pdb=" O ASNAC 137 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ARGAC 142 " --> pdb=" O METAC 138 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LYSAC 147 " --> pdb=" O ALAAC 143 " (cutoff:3.500A) Processing helix chain 'AC' and resid 163 through 190 removed outlier: 3.880A pdb=" N ARGAC 170 " --> pdb=" O SERAC 166 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N METAC 178 " --> pdb=" O LYSAC 174 " (cutoff:3.500A) Processing helix chain 'AC' and resid 191 through 216 removed outlier: 5.218A pdb=" N ASNAC 195 " --> pdb=" O PHEAC 191 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N GLNAC 196 " --> pdb=" O GLYAC 192 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N GLNAC 199 " --> pdb=" O ASNAC 195 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLYAC 205 " --> pdb=" O GLUAC 201 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N VALAC 206 " --> pdb=" O ALAAC 202 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LEUAC 210 " --> pdb=" O VALAC 206 " (cutoff:3.500A) Processing helix chain 'AI' and resid 2 through 24 removed outlier: 5.277A pdb=" N ASPAI 24 " --> pdb=" O SERAI 20 " (cutoff:3.500A) Processing helix chain 'AI' and resid 25 through 82 removed outlier: 3.500A pdb=" N THRAI 50 " --> pdb=" O ALAAI 46 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLUAI 53 " --> pdb=" O ARGAI 49 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLNAI 66 " --> pdb=" O ASNAI 62 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LYSAI 76 " --> pdb=" O GLUAI 72 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEUAI 77 " --> pdb=" O ASPAI 73 " (cutoff:3.500A) Processing helix chain 'AI' and resid 83 through 157 removed outlier: 3.656A pdb=" N GLNAI 110 " --> pdb=" O THRAI 106 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASNAI 117 " --> pdb=" O THRAI 113 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASNAI 137 " --> pdb=" O LYSAI 133 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N METAI 138 " --> pdb=" O THRAI 134 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ALAAI 141 " --> pdb=" O ASNAI 137 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ARGAI 142 " --> pdb=" O METAI 138 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LYSAI 147 " --> pdb=" O ALAAI 143 " (cutoff:3.500A) Processing helix chain 'AI' and resid 163 through 190 removed outlier: 3.880A pdb=" N ARGAI 170 " --> pdb=" O SERAI 166 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N METAI 178 " --> pdb=" O LYSAI 174 " (cutoff:3.500A) Processing helix chain 'AI' and resid 191 through 216 removed outlier: 5.218A pdb=" N ASNAI 195 " --> pdb=" O PHEAI 191 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N GLNAI 196 " --> pdb=" O GLYAI 192 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N GLNAI 199 " --> pdb=" O ASNAI 195 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLYAI 205 " --> pdb=" O GLUAI 201 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N VALAI 206 " --> pdb=" O ALAAI 202 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LEUAI 210 " --> pdb=" O VALAI 206 " (cutoff:3.500A) Processing helix chain 'AO' and resid 2 through 24 removed outlier: 5.277A pdb=" N ASPAO 24 " --> pdb=" O SERAO 20 " (cutoff:3.500A) Processing helix chain 'AO' and resid 25 through 82 removed outlier: 3.988A pdb=" N GLUAO 53 " --> pdb=" O ARGAO 49 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLNAO 66 " --> pdb=" O ASNAO 62 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LYSAO 76 " --> pdb=" O GLUAO 72 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEUAO 77 " --> pdb=" O ASPAO 73 " (cutoff:3.500A) Processing helix chain 'AO' and resid 83 through 157 removed outlier: 3.658A pdb=" N GLNAO 110 " --> pdb=" O THRAO 106 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ASNAO 117 " --> pdb=" O THRAO 113 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ASNAO 137 " --> pdb=" O LYSAO 133 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N METAO 138 " --> pdb=" O THRAO 134 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ALAAO 141 " --> pdb=" O ASNAO 137 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ARGAO 142 " --> pdb=" O METAO 138 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LYSAO 147 " --> pdb=" O ALAAO 143 " (cutoff:3.500A) Processing helix chain 'AO' and resid 163 through 190 removed outlier: 3.881A pdb=" N ARGAO 170 " --> pdb=" O SERAO 166 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N METAO 178 " --> pdb=" O LYSAO 174 " (cutoff:3.500A) Processing helix chain 'AO' and resid 191 through 216 removed outlier: 5.218A pdb=" N ASNAO 195 " --> pdb=" O PHEAO 191 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N GLNAO 196 " --> pdb=" O GLYAO 192 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N GLNAO 199 " --> pdb=" O ASNAO 195 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLYAO 205 " --> pdb=" O GLUAO 201 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N VALAO 206 " --> pdb=" O ALAAO 202 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LEUAO 210 " --> pdb=" O VALAO 206 " (cutoff:3.500A) Processing helix chain 'AU' and resid 2 through 24 removed outlier: 5.277A pdb=" N ASPAU 24 " --> pdb=" O SERAU 20 " (cutoff:3.500A) Processing helix chain 'AU' and resid 25 through 82 removed outlier: 3.500A pdb=" N THRAU 50 " --> pdb=" O ALAAU 46 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLUAU 53 " --> pdb=" O ARGAU 49 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLNAU 66 " --> pdb=" O ASNAU 62 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LYSAU 76 " --> pdb=" O GLUAU 72 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEUAU 77 " --> pdb=" O ASPAU 73 " (cutoff:3.500A) Processing helix chain 'AU' and resid 83 through 157 removed outlier: 3.656A pdb=" N GLNAU 110 " --> pdb=" O THRAU 106 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ASNAU 117 " --> pdb=" O THRAU 113 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ASNAU 137 " --> pdb=" O LYSAU 133 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N METAU 138 " --> pdb=" O THRAU 134 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ALAAU 141 " --> pdb=" O ASNAU 137 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ARGAU 142 " --> pdb=" O METAU 138 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LYSAU 147 " --> pdb=" O ALAAU 143 " (cutoff:3.500A) Processing helix chain 'AU' and resid 163 through 190 removed outlier: 3.879A pdb=" N ARGAU 170 " --> pdb=" O SERAU 166 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N METAU 178 " --> pdb=" O LYSAU 174 " (cutoff:3.500A) Processing helix chain 'AU' and resid 191 through 216 removed outlier: 5.218A pdb=" N ASNAU 195 " --> pdb=" O PHEAU 191 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N GLNAU 196 " --> pdb=" O GLYAU 192 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N GLNAU 199 " --> pdb=" O ASNAU 195 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLYAU 205 " --> pdb=" O GLUAU 201 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N VALAU 206 " --> pdb=" O ALAAU 202 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LEUAU 210 " --> pdb=" O VALAU 206 " (cutoff:3.500A) Processing helix chain 'A0' and resid 2 through 24 removed outlier: 5.277A pdb=" N ASPA0 24 " --> pdb=" O SERA0 20 " (cutoff:3.500A) Processing helix chain 'A0' and resid 25 through 82 removed outlier: 3.987A pdb=" N GLUA0 53 " --> pdb=" O ARGA0 49 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLNA0 66 " --> pdb=" O ASNA0 62 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LYSA0 76 " --> pdb=" O GLUA0 72 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEUA0 77 " --> pdb=" O ASPA0 73 " (cutoff:3.500A) Processing helix chain 'A0' and resid 83 through 157 removed outlier: 3.656A pdb=" N GLNA0 110 " --> pdb=" O THRA0 106 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ASNA0 117 " --> pdb=" O THRA0 113 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ASNA0 137 " --> pdb=" O LYSA0 133 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N META0 138 " --> pdb=" O THRA0 134 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ALAA0 141 " --> pdb=" O ASNA0 137 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ARGA0 142 " --> pdb=" O META0 138 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LYSA0 147 " --> pdb=" O ALAA0 143 " (cutoff:3.500A) Processing helix chain 'A0' and resid 163 through 190 removed outlier: 3.879A pdb=" N ARGA0 170 " --> pdb=" O SERA0 166 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N META0 178 " --> pdb=" O LYSA0 174 " (cutoff:3.500A) Processing helix chain 'A0' and resid 191 through 216 removed outlier: 5.217A pdb=" N ASNA0 195 " --> pdb=" O PHEA0 191 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N GLNA0 196 " --> pdb=" O GLYA0 192 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N GLNA0 199 " --> pdb=" O ASNA0 195 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLYA0 205 " --> pdb=" O GLUA0 201 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N VALA0 206 " --> pdb=" O ALAA0 202 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LEUA0 210 " --> pdb=" O VALA0 206 " (cutoff:3.500A) Processing helix chain 'F' and resid 2 through 24 removed outlier: 3.770A pdb=" N ASN F 14 " --> pdb=" O VAL F 10 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEU F 15 " --> pdb=" O VAL F 11 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N ASP F 24 " --> pdb=" O SER F 20 " (cutoff:3.500A) Processing helix chain 'F' and resid 25 through 82 removed outlier: 4.062A pdb=" N VAL F 33 " --> pdb=" O LEU F 29 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ILE F 34 " --> pdb=" O GLU F 30 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N THR F 50 " --> pdb=" O ALA F 46 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N GLU F 53 " --> pdb=" O ARG F 49 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N LYS F 55 " --> pdb=" O ILE F 51 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N GLN F 66 " --> pdb=" O ASN F 62 " (cutoff:3.500A) Processing helix chain 'F' and resid 83 through 158 removed outlier: 3.543A pdb=" N THR F 106 " --> pdb=" O ALA F 102 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA F 123 " --> pdb=" O ARG F 119 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ASN F 137 " --> pdb=" O LYS F 133 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N MET F 138 " --> pdb=" O THR F 134 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N ALA F 141 " --> pdb=" O ASN F 137 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LYS F 147 " --> pdb=" O ALA F 143 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA F 148 " --> pdb=" O LYS F 144 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N GLY F 158 " --> pdb=" O GLN F 154 " (cutoff:3.500A) Processing helix chain 'F' and resid 163 through 191 removed outlier: 4.310A pdb=" N ALA F 167 " --> pdb=" O SER F 163 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N ARG F 170 " --> pdb=" O SER F 166 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N MET F 171 " --> pdb=" O ALA F 167 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ASP F 177 " --> pdb=" O ASN F 173 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N MET F 178 " --> pdb=" O LYS F 174 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N PHE F 191 " --> pdb=" O GLU F 187 " (cutoff:3.500A) Processing helix chain 'F' and resid 192 through 216 removed outlier: 3.793A pdb=" N GLN F 199 " --> pdb=" O ASN F 195 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLY F 205 " --> pdb=" O GLU F 201 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N VAL F 206 " --> pdb=" O ALA F 202 " (cutoff:3.500A) Processing helix chain 'L' and resid 2 through 24 removed outlier: 3.769A pdb=" N ASN L 14 " --> pdb=" O VAL L 10 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LEU L 15 " --> pdb=" O VAL L 11 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N ASP L 24 " --> pdb=" O SER L 20 " (cutoff:3.500A) Processing helix chain 'L' and resid 25 through 82 removed outlier: 4.062A pdb=" N VAL L 33 " --> pdb=" O LEU L 29 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ILE L 34 " --> pdb=" O GLU L 30 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N THR L 50 " --> pdb=" O ALA L 46 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N GLU L 53 " --> pdb=" O ARG L 49 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N LYS L 55 " --> pdb=" O ILE L 51 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N GLN L 66 " --> pdb=" O ASN L 62 " (cutoff:3.500A) Processing helix chain 'L' and resid 83 through 158 removed outlier: 3.543A pdb=" N THR L 106 " --> pdb=" O ALA L 102 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ALA L 123 " --> pdb=" O ARG L 119 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ASN L 137 " --> pdb=" O LYS L 133 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N MET L 138 " --> pdb=" O THR L 134 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N ALA L 141 " --> pdb=" O ASN L 137 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LYS L 147 " --> pdb=" O ALA L 143 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA L 148 " --> pdb=" O LYS L 144 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N GLY L 158 " --> pdb=" O GLN L 154 " (cutoff:3.500A) Processing helix chain 'L' and resid 163 through 191 removed outlier: 4.310A pdb=" N ALA L 167 " --> pdb=" O SER L 163 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N ARG L 170 " --> pdb=" O SER L 166 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N MET L 171 " --> pdb=" O ALA L 167 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ASP L 177 " --> pdb=" O ASN L 173 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N MET L 178 " --> pdb=" O LYS L 174 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N PHE L 191 " --> pdb=" O GLU L 187 " (cutoff:3.500A) Processing helix chain 'L' and resid 192 through 216 removed outlier: 3.793A pdb=" N GLN L 199 " --> pdb=" O ASN L 195 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLY L 205 " --> pdb=" O GLU L 201 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N VAL L 206 " --> pdb=" O ALA L 202 " (cutoff:3.500A) Processing helix chain 'R' and resid 2 through 24 removed outlier: 3.770A pdb=" N ASN R 14 " --> pdb=" O VAL R 10 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEU R 15 " --> pdb=" O VAL R 11 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N ASP R 24 " --> pdb=" O SER R 20 " (cutoff:3.500A) Processing helix chain 'R' and resid 25 through 82 removed outlier: 4.062A pdb=" N VAL R 33 " --> pdb=" O LEU R 29 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ILE R 34 " --> pdb=" O GLU R 30 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N THR R 50 " --> pdb=" O ALA R 46 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N GLU R 53 " --> pdb=" O ARG R 49 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N LYS R 55 " --> pdb=" O ILE R 51 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N GLN R 66 " --> pdb=" O ASN R 62 " (cutoff:3.500A) Processing helix chain 'R' and resid 83 through 158 removed outlier: 3.543A pdb=" N THR R 106 " --> pdb=" O ALA R 102 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ALA R 123 " --> pdb=" O ARG R 119 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ASN R 137 " --> pdb=" O LYS R 133 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N MET R 138 " --> pdb=" O THR R 134 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N ALA R 141 " --> pdb=" O ASN R 137 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LYS R 147 " --> pdb=" O ALA R 143 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA R 148 " --> pdb=" O LYS R 144 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N GLY R 158 " --> pdb=" O GLN R 154 " (cutoff:3.500A) Processing helix chain 'R' and resid 163 through 191 removed outlier: 4.310A pdb=" N ALA R 167 " --> pdb=" O SER R 163 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N ARG R 170 " --> pdb=" O SER R 166 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N MET R 171 " --> pdb=" O ALA R 167 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ASP R 177 " --> pdb=" O ASN R 173 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N MET R 178 " --> pdb=" O LYS R 174 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N PHE R 191 " --> pdb=" O GLU R 187 " (cutoff:3.500A) Processing helix chain 'R' and resid 192 through 216 removed outlier: 3.793A pdb=" N GLN R 199 " --> pdb=" O ASN R 195 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLY R 205 " --> pdb=" O GLU R 201 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N VAL R 206 " --> pdb=" O ALA R 202 " (cutoff:3.500A) Processing helix chain 'X' and resid 2 through 24 removed outlier: 3.770A pdb=" N ASN X 14 " --> pdb=" O VAL X 10 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEU X 15 " --> pdb=" O VAL X 11 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N ASP X 24 " --> pdb=" O SER X 20 " (cutoff:3.500A) Processing helix chain 'X' and resid 25 through 82 removed outlier: 4.063A pdb=" N VAL X 33 " --> pdb=" O LEU X 29 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ILE X 34 " --> pdb=" O GLU X 30 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N THR X 50 " --> pdb=" O ALA X 46 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N GLU X 53 " --> pdb=" O ARG X 49 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N LYS X 55 " --> pdb=" O ILE X 51 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N GLN X 66 " --> pdb=" O ASN X 62 " (cutoff:3.500A) Processing helix chain 'X' and resid 83 through 158 removed outlier: 3.543A pdb=" N THR X 106 " --> pdb=" O ALA X 102 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA X 123 " --> pdb=" O ARG X 119 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ASN X 137 " --> pdb=" O LYS X 133 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N MET X 138 " --> pdb=" O THR X 134 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N ALA X 141 " --> pdb=" O ASN X 137 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LYS X 147 " --> pdb=" O ALA X 143 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA X 148 " --> pdb=" O LYS X 144 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N GLY X 158 " --> pdb=" O GLN X 154 " (cutoff:3.500A) Processing helix chain 'X' and resid 163 through 191 removed outlier: 4.310A pdb=" N ALA X 167 " --> pdb=" O SER X 163 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N ARG X 170 " --> pdb=" O SER X 166 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N MET X 171 " --> pdb=" O ALA X 167 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ASP X 177 " --> pdb=" O ASN X 173 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N MET X 178 " --> pdb=" O LYS X 174 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N PHE X 191 " --> pdb=" O GLU X 187 " (cutoff:3.500A) Processing helix chain 'X' and resid 192 through 216 removed outlier: 3.793A pdb=" N GLN X 199 " --> pdb=" O ASN X 195 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLY X 205 " --> pdb=" O GLU X 201 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N VAL X 206 " --> pdb=" O ALA X 202 " (cutoff:3.500A) Processing helix chain '3' and resid 2 through 24 removed outlier: 3.770A pdb=" N ASN 3 14 " --> pdb=" O VAL 3 10 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEU 3 15 " --> pdb=" O VAL 3 11 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N ASP 3 24 " --> pdb=" O SER 3 20 " (cutoff:3.500A) Processing helix chain '3' and resid 25 through 82 removed outlier: 4.063A pdb=" N VAL 3 33 " --> pdb=" O LEU 3 29 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ILE 3 34 " --> pdb=" O GLU 3 30 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N THR 3 50 " --> pdb=" O ALA 3 46 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N GLU 3 53 " --> pdb=" O ARG 3 49 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N LYS 3 55 " --> pdb=" O ILE 3 51 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLN 3 66 " --> pdb=" O ASN 3 62 " (cutoff:3.500A) Processing helix chain '3' and resid 83 through 158 removed outlier: 3.543A pdb=" N THR 3 106 " --> pdb=" O ALA 3 102 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA 3 123 " --> pdb=" O ARG 3 119 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ASN 3 137 " --> pdb=" O LYS 3 133 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N MET 3 138 " --> pdb=" O THR 3 134 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N ALA 3 141 " --> pdb=" O ASN 3 137 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LYS 3 147 " --> pdb=" O ALA 3 143 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA 3 148 " --> pdb=" O LYS 3 144 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N GLY 3 158 " --> pdb=" O GLN 3 154 " (cutoff:3.500A) Processing helix chain '3' and resid 163 through 191 removed outlier: 4.310A pdb=" N ALA 3 167 " --> pdb=" O SER 3 163 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N ARG 3 170 " --> pdb=" O SER 3 166 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N MET 3 171 " --> pdb=" O ALA 3 167 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ASP 3 177 " --> pdb=" O ASN 3 173 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N MET 3 178 " --> pdb=" O LYS 3 174 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N PHE 3 191 " --> pdb=" O GLU 3 187 " (cutoff:3.500A) Processing helix chain '3' and resid 192 through 216 removed outlier: 3.793A pdb=" N GLN 3 199 " --> pdb=" O ASN 3 195 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLY 3 205 " --> pdb=" O GLU 3 201 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N VAL 3 206 " --> pdb=" O ALA 3 202 " (cutoff:3.500A) Processing helix chain '9' and resid 2 through 24 removed outlier: 3.769A pdb=" N ASN 9 14 " --> pdb=" O VAL 9 10 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LEU 9 15 " --> pdb=" O VAL 9 11 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N ASP 9 24 " --> pdb=" O SER 9 20 " (cutoff:3.500A) Processing helix chain '9' and resid 25 through 82 removed outlier: 4.062A pdb=" N VAL 9 33 " --> pdb=" O LEU 9 29 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ILE 9 34 " --> pdb=" O GLU 9 30 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N THR 9 50 " --> pdb=" O ALA 9 46 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N GLU 9 53 " --> pdb=" O ARG 9 49 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N LYS 9 55 " --> pdb=" O ILE 9 51 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLN 9 66 " --> pdb=" O ASN 9 62 " (cutoff:3.500A) Processing helix chain '9' and resid 83 through 158 removed outlier: 3.543A pdb=" N THR 9 106 " --> pdb=" O ALA 9 102 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA 9 123 " --> pdb=" O ARG 9 119 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ASN 9 137 " --> pdb=" O LYS 9 133 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N MET 9 138 " --> pdb=" O THR 9 134 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N ALA 9 141 " --> pdb=" O ASN 9 137 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LYS 9 147 " --> pdb=" O ALA 9 143 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA 9 148 " --> pdb=" O LYS 9 144 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N GLY 9 158 " --> pdb=" O GLN 9 154 " (cutoff:3.500A) Processing helix chain '9' and resid 163 through 191 removed outlier: 4.310A pdb=" N ALA 9 167 " --> pdb=" O SER 9 163 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N ARG 9 170 " --> pdb=" O SER 9 166 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N MET 9 171 " --> pdb=" O ALA 9 167 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ASP 9 177 " --> pdb=" O ASN 9 173 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N MET 9 178 " --> pdb=" O LYS 9 174 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N PHE 9 191 " --> pdb=" O GLU 9 187 " (cutoff:3.500A) Processing helix chain '9' and resid 192 through 216 removed outlier: 3.793A pdb=" N GLN 9 199 " --> pdb=" O ASN 9 195 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLY 9 205 " --> pdb=" O GLU 9 201 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N VAL 9 206 " --> pdb=" O ALA 9 202 " (cutoff:3.500A) Processing helix chain 'f' and resid 2 through 24 removed outlier: 3.770A pdb=" N ASN f 14 " --> pdb=" O VAL f 10 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LEU f 15 " --> pdb=" O VAL f 11 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N ASP f 24 " --> pdb=" O SER f 20 " (cutoff:3.500A) Processing helix chain 'f' and resid 25 through 82 removed outlier: 4.063A pdb=" N VAL f 33 " --> pdb=" O LEU f 29 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ILE f 34 " --> pdb=" O GLU f 30 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N THR f 50 " --> pdb=" O ALA f 46 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N GLU f 53 " --> pdb=" O ARG f 49 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N LYS f 55 " --> pdb=" O ILE f 51 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLN f 66 " --> pdb=" O ASN f 62 " (cutoff:3.500A) Processing helix chain 'f' and resid 83 through 158 removed outlier: 3.543A pdb=" N THR f 106 " --> pdb=" O ALA f 102 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA f 123 " --> pdb=" O ARG f 119 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ASN f 137 " --> pdb=" O LYS f 133 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N MET f 138 " --> pdb=" O THR f 134 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N ALA f 141 " --> pdb=" O ASN f 137 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LYS f 147 " --> pdb=" O ALA f 143 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA f 148 " --> pdb=" O LYS f 144 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N GLY f 158 " --> pdb=" O GLN f 154 " (cutoff:3.500A) Processing helix chain 'f' and resid 163 through 191 removed outlier: 4.310A pdb=" N ALA f 167 " --> pdb=" O SER f 163 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N ARG f 170 " --> pdb=" O SER f 166 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N MET f 171 " --> pdb=" O ALA f 167 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ASP f 177 " --> pdb=" O ASN f 173 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N MET f 178 " --> pdb=" O LYS f 174 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N PHE f 191 " --> pdb=" O GLU f 187 " (cutoff:3.500A) Processing helix chain 'f' and resid 192 through 216 removed outlier: 3.793A pdb=" N GLN f 199 " --> pdb=" O ASN f 195 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLY f 205 " --> pdb=" O GLU f 201 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N VAL f 206 " --> pdb=" O ALA f 202 " (cutoff:3.500A) Processing helix chain 'l' and resid 2 through 24 removed outlier: 3.770A pdb=" N ASN l 14 " --> pdb=" O VAL l 10 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEU l 15 " --> pdb=" O VAL l 11 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N ASP l 24 " --> pdb=" O SER l 20 " (cutoff:3.500A) Processing helix chain 'l' and resid 25 through 82 removed outlier: 4.063A pdb=" N VAL l 33 " --> pdb=" O LEU l 29 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ILE l 34 " --> pdb=" O GLU l 30 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N THR l 50 " --> pdb=" O ALA l 46 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N GLU l 53 " --> pdb=" O ARG l 49 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N LYS l 55 " --> pdb=" O ILE l 51 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N GLN l 66 " --> pdb=" O ASN l 62 " (cutoff:3.500A) Processing helix chain 'l' and resid 83 through 158 removed outlier: 3.543A pdb=" N THR l 106 " --> pdb=" O ALA l 102 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA l 123 " --> pdb=" O ARG l 119 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ASN l 137 " --> pdb=" O LYS l 133 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N MET l 138 " --> pdb=" O THR l 134 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N ALA l 141 " --> pdb=" O ASN l 137 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LYS l 147 " --> pdb=" O ALA l 143 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA l 148 " --> pdb=" O LYS l 144 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N GLY l 158 " --> pdb=" O GLN l 154 " (cutoff:3.500A) Processing helix chain 'l' and resid 163 through 191 removed outlier: 4.310A pdb=" N ALA l 167 " --> pdb=" O SER l 163 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N ARG l 170 " --> pdb=" O SER l 166 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N MET l 171 " --> pdb=" O ALA l 167 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ASP l 177 " --> pdb=" O ASN l 173 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N MET l 178 " --> pdb=" O LYS l 174 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N PHE l 191 " --> pdb=" O GLU l 187 " (cutoff:3.500A) Processing helix chain 'l' and resid 192 through 216 removed outlier: 3.793A pdb=" N GLN l 199 " --> pdb=" O ASN l 195 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLY l 205 " --> pdb=" O GLU l 201 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N VAL l 206 " --> pdb=" O ALA l 202 " (cutoff:3.500A) Processing helix chain 'r' and resid 2 through 24 removed outlier: 3.770A pdb=" N ASN r 14 " --> pdb=" O VAL r 10 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LEU r 15 " --> pdb=" O VAL r 11 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N ASP r 24 " --> pdb=" O SER r 20 " (cutoff:3.500A) Processing helix chain 'r' and resid 25 through 82 removed outlier: 4.062A pdb=" N VAL r 33 " --> pdb=" O LEU r 29 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ILE r 34 " --> pdb=" O GLU r 30 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N THR r 50 " --> pdb=" O ALA r 46 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N GLU r 53 " --> pdb=" O ARG r 49 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N LYS r 55 " --> pdb=" O ILE r 51 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLN r 66 " --> pdb=" O ASN r 62 " (cutoff:3.500A) Processing helix chain 'r' and resid 83 through 158 removed outlier: 3.543A pdb=" N THR r 106 " --> pdb=" O ALA r 102 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ALA r 123 " --> pdb=" O ARG r 119 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ASN r 137 " --> pdb=" O LYS r 133 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N MET r 138 " --> pdb=" O THR r 134 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N ALA r 141 " --> pdb=" O ASN r 137 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LYS r 147 " --> pdb=" O ALA r 143 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA r 148 " --> pdb=" O LYS r 144 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N GLY r 158 " --> pdb=" O GLN r 154 " (cutoff:3.500A) Processing helix chain 'r' and resid 163 through 191 removed outlier: 4.310A pdb=" N ALA r 167 " --> pdb=" O SER r 163 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N ARG r 170 " --> pdb=" O SER r 166 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N MET r 171 " --> pdb=" O ALA r 167 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ASP r 177 " --> pdb=" O ASN r 173 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N MET r 178 " --> pdb=" O LYS r 174 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N PHE r 191 " --> pdb=" O GLU r 187 " (cutoff:3.500A) Processing helix chain 'r' and resid 192 through 216 removed outlier: 3.792A pdb=" N GLN r 199 " --> pdb=" O ASN r 195 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLY r 205 " --> pdb=" O GLU r 201 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N VAL r 206 " --> pdb=" O ALA r 202 " (cutoff:3.500A) Processing helix chain 'x' and resid 2 through 24 removed outlier: 3.770A pdb=" N ASN x 14 " --> pdb=" O VAL x 10 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LEU x 15 " --> pdb=" O VAL x 11 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N ASP x 24 " --> pdb=" O SER x 20 " (cutoff:3.500A) Processing helix chain 'x' and resid 25 through 82 removed outlier: 4.062A pdb=" N VAL x 33 " --> pdb=" O LEU x 29 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ILE x 34 " --> pdb=" O GLU x 30 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N THR x 50 " --> pdb=" O ALA x 46 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N GLU x 53 " --> pdb=" O ARG x 49 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N LYS x 55 " --> pdb=" O ILE x 51 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N GLN x 66 " --> pdb=" O ASN x 62 " (cutoff:3.500A) Processing helix chain 'x' and resid 83 through 158 removed outlier: 3.543A pdb=" N THR x 106 " --> pdb=" O ALA x 102 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA x 123 " --> pdb=" O ARG x 119 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ASN x 137 " --> pdb=" O LYS x 133 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N MET x 138 " --> pdb=" O THR x 134 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N ALA x 141 " --> pdb=" O ASN x 137 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LYS x 147 " --> pdb=" O ALA x 143 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA x 148 " --> pdb=" O LYS x 144 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N GLY x 158 " --> pdb=" O GLN x 154 " (cutoff:3.500A) Processing helix chain 'x' and resid 163 through 191 removed outlier: 4.310A pdb=" N ALA x 167 " --> pdb=" O SER x 163 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N ARG x 170 " --> pdb=" O SER x 166 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N MET x 171 " --> pdb=" O ALA x 167 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ASP x 177 " --> pdb=" O ASN x 173 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N MET x 178 " --> pdb=" O LYS x 174 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N PHE x 191 " --> pdb=" O GLU x 187 " (cutoff:3.500A) Processing helix chain 'x' and resid 192 through 216 removed outlier: 3.793A pdb=" N GLN x 199 " --> pdb=" O ASN x 195 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLY x 205 " --> pdb=" O GLU x 201 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N VAL x 206 " --> pdb=" O ALA x 202 " (cutoff:3.500A) Processing helix chain 'AD' and resid 2 through 24 removed outlier: 3.769A pdb=" N ASNAD 14 " --> pdb=" O VALAD 10 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEUAD 15 " --> pdb=" O VALAD 11 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N ASPAD 24 " --> pdb=" O SERAD 20 " (cutoff:3.500A) Processing helix chain 'AD' and resid 25 through 82 removed outlier: 4.061A pdb=" N VALAD 33 " --> pdb=" O LEUAD 29 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ILEAD 34 " --> pdb=" O GLUAD 30 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N THRAD 50 " --> pdb=" O ALAAD 46 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N GLUAD 53 " --> pdb=" O ARGAD 49 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N LYSAD 55 " --> pdb=" O ILEAD 51 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLNAD 66 " --> pdb=" O ASNAD 62 " (cutoff:3.500A) Processing helix chain 'AD' and resid 83 through 158 removed outlier: 3.543A pdb=" N THRAD 106 " --> pdb=" O ALAAD 102 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALAAD 123 " --> pdb=" O ARGAD 119 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ASNAD 137 " --> pdb=" O LYSAD 133 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N METAD 138 " --> pdb=" O THRAD 134 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N ALAAD 141 " --> pdb=" O ASNAD 137 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LYSAD 147 " --> pdb=" O ALAAD 143 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALAAD 148 " --> pdb=" O LYSAD 144 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N GLYAD 158 " --> pdb=" O GLNAD 154 " (cutoff:3.500A) Processing helix chain 'AD' and resid 163 through 191 removed outlier: 4.310A pdb=" N ALAAD 167 " --> pdb=" O SERAD 163 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N ARGAD 170 " --> pdb=" O SERAD 166 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N METAD 171 " --> pdb=" O ALAAD 167 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ASPAD 177 " --> pdb=" O ASNAD 173 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N METAD 178 " --> pdb=" O LYSAD 174 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N PHEAD 191 " --> pdb=" O GLUAD 187 " (cutoff:3.500A) Processing helix chain 'AD' and resid 192 through 216 removed outlier: 3.793A pdb=" N GLNAD 199 " --> pdb=" O ASNAD 195 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLYAD 205 " --> pdb=" O GLUAD 201 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N VALAD 206 " --> pdb=" O ALAAD 202 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 2 through 24 removed outlier: 3.769A pdb=" N ASNAJ 14 " --> pdb=" O VALAJ 10 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEUAJ 15 " --> pdb=" O VALAJ 11 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N ASPAJ 24 " --> pdb=" O SERAJ 20 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 25 through 82 removed outlier: 4.062A pdb=" N VALAJ 33 " --> pdb=" O LEUAJ 29 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ILEAJ 34 " --> pdb=" O GLUAJ 30 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N THRAJ 50 " --> pdb=" O ALAAJ 46 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N GLUAJ 53 " --> pdb=" O ARGAJ 49 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N LYSAJ 55 " --> pdb=" O ILEAJ 51 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLNAJ 66 " --> pdb=" O ASNAJ 62 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 83 through 158 removed outlier: 3.543A pdb=" N THRAJ 106 " --> pdb=" O ALAAJ 102 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALAAJ 123 " --> pdb=" O ARGAJ 119 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ASNAJ 137 " --> pdb=" O LYSAJ 133 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N METAJ 138 " --> pdb=" O THRAJ 134 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N ALAAJ 141 " --> pdb=" O ASNAJ 137 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LYSAJ 147 " --> pdb=" O ALAAJ 143 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALAAJ 148 " --> pdb=" O LYSAJ 144 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N GLYAJ 158 " --> pdb=" O GLNAJ 154 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 163 through 191 removed outlier: 4.310A pdb=" N ALAAJ 167 " --> pdb=" O SERAJ 163 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N ARGAJ 170 " --> pdb=" O SERAJ 166 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N METAJ 171 " --> pdb=" O ALAAJ 167 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ASPAJ 177 " --> pdb=" O ASNAJ 173 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N METAJ 178 " --> pdb=" O LYSAJ 174 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N PHEAJ 191 " --> pdb=" O GLUAJ 187 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 192 through 216 removed outlier: 3.793A pdb=" N GLNAJ 199 " --> pdb=" O ASNAJ 195 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLYAJ 205 " --> pdb=" O GLUAJ 201 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N VALAJ 206 " --> pdb=" O ALAAJ 202 " (cutoff:3.500A) Processing helix chain 'AP' and resid 2 through 24 removed outlier: 3.770A pdb=" N ASNAP 14 " --> pdb=" O VALAP 10 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEUAP 15 " --> pdb=" O VALAP 11 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N ASPAP 24 " --> pdb=" O SERAP 20 " (cutoff:3.500A) Processing helix chain 'AP' and resid 25 through 82 removed outlier: 4.062A pdb=" N VALAP 33 " --> pdb=" O LEUAP 29 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ILEAP 34 " --> pdb=" O GLUAP 30 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N THRAP 50 " --> pdb=" O ALAAP 46 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N GLUAP 53 " --> pdb=" O ARGAP 49 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N LYSAP 55 " --> pdb=" O ILEAP 51 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLNAP 66 " --> pdb=" O ASNAP 62 " (cutoff:3.500A) Processing helix chain 'AP' and resid 83 through 158 removed outlier: 3.544A pdb=" N THRAP 106 " --> pdb=" O ALAAP 102 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALAAP 123 " --> pdb=" O ARGAP 119 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ASNAP 137 " --> pdb=" O LYSAP 133 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N METAP 138 " --> pdb=" O THRAP 134 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N ALAAP 141 " --> pdb=" O ASNAP 137 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LYSAP 147 " --> pdb=" O ALAAP 143 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALAAP 148 " --> pdb=" O LYSAP 144 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N GLYAP 158 " --> pdb=" O GLNAP 154 " (cutoff:3.500A) Processing helix chain 'AP' and resid 163 through 191 removed outlier: 4.310A pdb=" N ALAAP 167 " --> pdb=" O SERAP 163 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N ARGAP 170 " --> pdb=" O SERAP 166 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N METAP 171 " --> pdb=" O ALAAP 167 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ASPAP 177 " --> pdb=" O ASNAP 173 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N METAP 178 " --> pdb=" O LYSAP 174 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N PHEAP 191 " --> pdb=" O GLUAP 187 " (cutoff:3.500A) Processing helix chain 'AP' and resid 192 through 216 removed outlier: 3.792A pdb=" N GLNAP 199 " --> pdb=" O ASNAP 195 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLYAP 205 " --> pdb=" O GLUAP 201 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N VALAP 206 " --> pdb=" O ALAAP 202 " (cutoff:3.500A) Processing helix chain 'AV' and resid 2 through 24 removed outlier: 3.771A pdb=" N ASNAV 14 " --> pdb=" O VALAV 10 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LEUAV 15 " --> pdb=" O VALAV 11 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N ASPAV 24 " --> pdb=" O SERAV 20 " (cutoff:3.500A) Processing helix chain 'AV' and resid 25 through 82 removed outlier: 4.062A pdb=" N VALAV 33 " --> pdb=" O LEUAV 29 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ILEAV 34 " --> pdb=" O GLUAV 30 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N THRAV 50 " --> pdb=" O ALAAV 46 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N GLUAV 53 " --> pdb=" O ARGAV 49 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N LYSAV 55 " --> pdb=" O ILEAV 51 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N GLNAV 66 " --> pdb=" O ASNAV 62 " (cutoff:3.500A) Processing helix chain 'AV' and resid 83 through 158 removed outlier: 3.543A pdb=" N THRAV 106 " --> pdb=" O ALAAV 102 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ALAAV 123 " --> pdb=" O ARGAV 119 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ASNAV 137 " --> pdb=" O LYSAV 133 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N METAV 138 " --> pdb=" O THRAV 134 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N ALAAV 141 " --> pdb=" O ASNAV 137 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LYSAV 147 " --> pdb=" O ALAAV 143 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALAAV 148 " --> pdb=" O LYSAV 144 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N GLYAV 158 " --> pdb=" O GLNAV 154 " (cutoff:3.500A) Processing helix chain 'AV' and resid 163 through 191 removed outlier: 4.310A pdb=" N ALAAV 167 " --> pdb=" O SERAV 163 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N ARGAV 170 " --> pdb=" O SERAV 166 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N METAV 171 " --> pdb=" O ALAAV 167 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ASPAV 177 " --> pdb=" O ASNAV 173 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N METAV 178 " --> pdb=" O LYSAV 174 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N PHEAV 191 " --> pdb=" O GLUAV 187 " (cutoff:3.500A) Processing helix chain 'AV' and resid 192 through 216 removed outlier: 3.793A pdb=" N GLNAV 199 " --> pdb=" O ASNAV 195 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLYAV 205 " --> pdb=" O GLUAV 201 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N VALAV 206 " --> pdb=" O ALAAV 202 " (cutoff:3.500A) Processing helix chain 'A1' and resid 2 through 24 removed outlier: 3.770A pdb=" N ASNA1 14 " --> pdb=" O VALA1 10 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LEUA1 15 " --> pdb=" O VALA1 11 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N ASPA1 24 " --> pdb=" O SERA1 20 " (cutoff:3.500A) Processing helix chain 'A1' and resid 25 through 82 removed outlier: 4.062A pdb=" N VALA1 33 " --> pdb=" O LEUA1 29 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ILEA1 34 " --> pdb=" O GLUA1 30 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N THRA1 50 " --> pdb=" O ALAA1 46 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N GLUA1 53 " --> pdb=" O ARGA1 49 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N LYSA1 55 " --> pdb=" O ILEA1 51 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLNA1 66 " --> pdb=" O ASNA1 62 " (cutoff:3.500A) Processing helix chain 'A1' and resid 83 through 158 removed outlier: 3.543A pdb=" N THRA1 106 " --> pdb=" O ALAA1 102 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ALAA1 123 " --> pdb=" O ARGA1 119 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ASNA1 137 " --> pdb=" O LYSA1 133 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N META1 138 " --> pdb=" O THRA1 134 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N ALAA1 141 " --> pdb=" O ASNA1 137 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LYSA1 147 " --> pdb=" O ALAA1 143 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALAA1 148 " --> pdb=" O LYSA1 144 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N GLYA1 158 " --> pdb=" O GLNA1 154 " (cutoff:3.500A) Processing helix chain 'A1' and resid 163 through 191 removed outlier: 4.310A pdb=" N ALAA1 167 " --> pdb=" O SERA1 163 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N ARGA1 170 " --> pdb=" O SERA1 166 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N META1 171 " --> pdb=" O ALAA1 167 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ASPA1 177 " --> pdb=" O ASNA1 173 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N META1 178 " --> pdb=" O LYSA1 174 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N PHEA1 191 " --> pdb=" O GLUA1 187 " (cutoff:3.500A) Processing helix chain 'A1' and resid 192 through 216 removed outlier: 3.792A pdb=" N GLNA1 199 " --> pdb=" O ASNA1 195 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLYA1 205 " --> pdb=" O GLUA1 201 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N VALA1 206 " --> pdb=" O ALAA1 202 " (cutoff:3.500A) 15515 hydrogen bonds defined for protein. 46545 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: 78.42 Time building geometry restraints manager: 53.42 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 31348 1.33 - 1.46: 44648 1.46 - 1.58: 72114 1.58 - 1.71: 45 1.71 - 1.83: 900 Bond restraints: 149055 Sorted by residual: bond pdb=" CA ARG M 170 " pdb=" C ARG M 170 " ideal model delta sigma weight residual 1.524 1.473 0.050 1.27e-02 6.20e+03 1.57e+01 bond pdb=" CA ARG S 170 " pdb=" C ARG S 170 " ideal model delta sigma weight residual 1.524 1.473 0.050 1.27e-02 6.20e+03 1.57e+01 bond pdb=" CA ARG A 170 " pdb=" C ARG A 170 " ideal model delta sigma weight residual 1.524 1.473 0.050 1.27e-02 6.20e+03 1.57e+01 bond pdb=" CA ARGAK 170 " pdb=" C ARGAK 170 " ideal model delta sigma weight residual 1.524 1.473 0.050 1.27e-02 6.20e+03 1.57e+01 bond pdb=" CA ARG g 170 " pdb=" C ARG g 170 " ideal model delta sigma weight residual 1.524 1.474 0.050 1.27e-02 6.20e+03 1.55e+01 ... (remaining 149050 not shown) Histogram of bond angle deviations from ideal: 94.82 - 103.12: 673 103.12 - 111.42: 45114 111.42 - 119.72: 86599 119.72 - 128.02: 67429 128.02 - 136.32: 285 Bond angle restraints: 200100 Sorted by residual: angle pdb=" N ASP U 24 " pdb=" CA ASP U 24 " pdb=" C ASP U 24 " ideal model delta sigma weight residual 110.13 98.93 11.20 1.15e+00 7.56e-01 9.48e+01 angle pdb=" N ASPAS 24 " pdb=" CA ASPAS 24 " pdb=" C ASPAS 24 " ideal model delta sigma weight residual 110.13 98.94 11.19 1.15e+00 7.56e-01 9.48e+01 angle pdb=" N ASPAG 24 " pdb=" CA ASPAG 24 " pdb=" C ASPAG 24 " ideal model delta sigma weight residual 110.13 98.94 11.19 1.15e+00 7.56e-01 9.47e+01 angle pdb=" N ASP O 24 " pdb=" CA ASP O 24 " pdb=" C ASP O 24 " ideal model delta sigma weight residual 110.13 98.94 11.19 1.15e+00 7.56e-01 9.46e+01 angle pdb=" N ASP I 24 " pdb=" CA ASP I 24 " pdb=" C ASP I 24 " ideal model delta sigma weight residual 110.13 98.96 11.17 1.15e+00 7.56e-01 9.44e+01 ... (remaining 200095 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 32.48: 90759 32.48 - 64.96: 2805 64.96 - 97.44: 1131 97.44 - 129.92: 30 129.92 - 162.40: 15 Dihedral angle restraints: 94740 sinusoidal: 38490 harmonic: 56250 Sorted by residual: dihedral pdb=" C2' ADP S 301 " pdb=" C1' ADP S 301 " pdb=" N9 ADP S 301 " pdb=" C4 ADP S 301 " ideal model delta sinusoidal sigma weight residual 91.55 -106.05 -162.40 1 2.00e+01 2.50e-03 4.69e+01 dihedral pdb=" C2' ADP g 301 " pdb=" C1' ADP g 301 " pdb=" N9 ADP g 301 " pdb=" C4 ADP g 301 " ideal model delta sinusoidal sigma weight residual 91.55 -106.06 -162.40 1 2.00e+01 2.50e-03 4.69e+01 dihedral pdb=" C2' ADP 4 301 " pdb=" C1' ADP 4 301 " pdb=" N9 ADP 4 301 " pdb=" C4 ADP 4 301 " ideal model delta sinusoidal sigma weight residual 91.55 -106.06 -162.39 1 2.00e+01 2.50e-03 4.69e+01 ... (remaining 94737 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.083: 13919 0.083 - 0.166: 6385 0.166 - 0.249: 1994 0.249 - 0.332: 679 0.332 - 0.415: 228 Chirality restraints: 23205 Sorted by residual: chirality pdb=" CA SER Y 182 " pdb=" N SER Y 182 " pdb=" C SER Y 182 " pdb=" CB SER Y 182 " both_signs ideal model delta sigma weight residual False 2.51 2.10 0.41 2.00e-01 2.50e+01 4.30e+00 chirality pdb=" CA SER 4 182 " pdb=" N SER 4 182 " pdb=" C SER 4 182 " pdb=" CB SER 4 182 " both_signs ideal model delta sigma weight residual False 2.51 2.10 0.41 2.00e-01 2.50e+01 4.28e+00 chirality pdb=" CA SER y 182 " pdb=" N SER y 182 " pdb=" C SER y 182 " pdb=" CB SER y 182 " both_signs ideal model delta sigma weight residual False 2.51 2.10 0.41 2.00e-01 2.50e+01 4.28e+00 ... (remaining 23202 not shown) Planarity restraints: 26775 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASP V 24 " 0.110 5.00e-02 4.00e+02 1.71e-01 4.70e+01 pdb=" N PRO V 25 " -0.297 5.00e-02 4.00e+02 pdb=" CA PRO V 25 " 0.093 5.00e-02 4.00e+02 pdb=" CD PRO V 25 " 0.094 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASPAT 24 " 0.110 5.00e-02 4.00e+02 1.71e-01 4.70e+01 pdb=" N PROAT 25 " -0.297 5.00e-02 4.00e+02 pdb=" CA PROAT 25 " 0.093 5.00e-02 4.00e+02 pdb=" CD PROAT 25 " 0.094 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP 1 24 " 0.110 5.00e-02 4.00e+02 1.71e-01 4.70e+01 pdb=" N PRO 1 25 " -0.297 5.00e-02 4.00e+02 pdb=" CA PRO 1 25 " 0.093 5.00e-02 4.00e+02 pdb=" CD PRO 1 25 " 0.094 5.00e-02 4.00e+02 ... (remaining 26772 not shown) Histogram of nonbonded interaction distances: 0.32 - 1.24: 120 1.24 - 2.15: 435 2.15 - 3.07: 84476 3.07 - 3.98: 421512 3.98 - 4.90: 688071 Warning: very small nonbonded interaction distances. Nonbonded interactions: 1194614 Sorted by model distance: nonbonded pdb=" CZ ARG y 88 " pdb=" OE2 GLUAQ 201 " model vdw 0.321 3.270 nonbonded pdb=" CZ ARG S 88 " pdb=" OE2 GLU a 201 " model vdw 0.322 3.270 nonbonded pdb=" CZ ARG M 88 " pdb=" OE2 GLU 4 201 " model vdw 0.322 3.270 nonbonded pdb=" CZ ARG s 88 " pdb=" OE2 GLUAK 201 " model vdw 0.322 3.270 nonbonded pdb=" CZ ARG m 88 " pdb=" OE2 GLUAE 201 " model vdw 0.322 3.270 ... (remaining 1194609 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 '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: 0.000 Normalize map: mean=0, sd=1: 2.600 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.130 Extract box with map and model: 15.920 Check model and map are aligned: 1.670 Set scattering table: 1.060 Process input model: 361.690 Find NCS groups from input model: 10.250 Set up NCS constraints: 0.620 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: 0.040 Load rotamer database and sin/cos tables:3.150 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 397.140 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4907 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 0.061 149055 Z= 1.125 Angle : 1.956 13.049 200100 Z= 1.370 Chirality : 0.110 0.415 23205 Planarity : 0.012 0.171 26775 Dihedral : 18.048 162.403 57780 Min Nonbonded Distance : 0.321 Molprobity Statistics. All-atom Clashscore : 15.91 Ramachandran Plot: Outliers : 0.58 % Allowed : 1.61 % Favored : 97.81 % Rotamer: Outliers : 1.39 % Allowed : 4.78 % Favored : 93.83 % 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: 2.94 (0.05), residues: 19110 helix: 2.22 (0.03), residues: 17895 sheet: None (None), residues: 0 loop : -2.43 (0.13), residues: 1215 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.051 0.012 TRP o 71 PHE 0.042 0.007 PHE 9 191 TYR 0.059 0.013 TYRAO 104 ARG 0.030 0.001 ARGAR 44 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38220 Ramachandran restraints generated. 19110 Oldfield, 0 Emsley, 19110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38220 Ramachandran restraints generated. 19110 Oldfield, 0 Emsley, 19110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 10010 residues out of total 15075 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 210 poor density : 9800 time to evaluate : 13.088 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 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revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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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revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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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revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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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symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry 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revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 50 THR cc_start: 0.6054 (p) cc_final: 0.5664 (t) REVERT: A 136 LYS cc_start: 0.5045 (ttpp) cc_final: 0.4839 (ttpp) REVERT: B 18 LEU cc_start: 0.6153 (tp) cc_final: 0.5940 (tt) REVERT: B 108 LEU cc_start: 0.6873 (tp) cc_final: 0.5629 (tt) REVERT: B 115 SER cc_start: 0.6026 (p) cc_final: 0.5763 (p) REVERT: B 152 LEU cc_start: 0.5862 (mt) cc_final: 0.5566 (mt) REVERT: D 122 LEU cc_start: 0.6322 (tp) cc_final: 0.5916 (tp) REVERT: D 129 ILE cc_start: 0.6391 (mt) cc_final: 0.5254 (mt) REVERT: D 138 MET cc_start: 0.3636 (ptm) cc_final: 0.2838 (ptm) REVERT: D 139 LEU cc_start: 0.6423 (tp) cc_final: 0.6109 (tp) REVERT: D 193 ILE cc_start: 0.5042 (mm) cc_final: 0.4255 (mp) REVERT: C 19 VAL cc_start: 0.7962 (t) cc_final: 0.7482 (t) REVERT: C 34 ILE cc_start: 0.6481 (mm) cc_final: 0.6240 (mt) REVERT: C 65 THR cc_start: 0.6427 (p) cc_final: 0.5903 (p) REVERT: C 107 GLN cc_start: 0.5896 (tp-100) cc_final: 0.5592 (tm-30) REVERT: C 166 SER cc_start: 0.6251 (m) cc_final: 0.5827 (p) REVERT: C 176 LEU cc_start: 0.7138 (mt) cc_final: 0.6490 (mm) REVERT: E 34 ILE cc_start: 0.5708 (mt) cc_final: 0.5442 (mt) REVERT: E 57 THR cc_start: 0.6359 (p) cc_final: 0.5869 (p) REVERT: E 118 LEU cc_start: 0.5939 (mt) cc_final: 0.5022 (mt) REVERT: G 50 THR cc_start: 0.5986 (p) cc_final: 0.5727 (t) REVERT: H 17 ASP cc_start: 0.4770 (m-30) cc_final: 0.4224 (m-30) REVERT: H 34 ILE cc_start: 0.7386 (mt) cc_final: 0.7126 (mt) REVERT: H 108 LEU cc_start: 0.6619 (tp) cc_final: 0.4250 (tt) REVERT: H 152 LEU cc_start: 0.5907 (mt) cc_final: 0.5703 (mt) REVERT: H 193 ILE cc_start: 0.6031 (tp) cc_final: 0.5818 (tp) REVERT: I 122 LEU cc_start: 0.6253 (tp) cc_final: 0.5991 (tp) REVERT: I 129 ILE cc_start: 0.6358 (mt) cc_final: 0.5289 (mt) REVERT: I 193 ILE cc_start: 0.5083 (mm) cc_final: 0.4506 (mp) REVERT: J 57 THR cc_start: 0.7187 (m) cc_final: 0.6455 (p) REVERT: J 65 THR cc_start: 0.6475 (p) cc_final: 0.5310 (p) REVERT: K 34 ILE cc_start: 0.5811 (mt) cc_final: 0.5418 (mt) REVERT: K 56 ARG cc_start: 0.5000 (mmm160) cc_final: 0.4631 (mmm160) REVERT: K 57 THR cc_start: 0.6172 (p) cc_final: 0.5453 (p) REVERT: K 65 THR cc_start: 0.4698 (p) cc_final: 0.4471 (p) REVERT: K 118 LEU cc_start: 0.5982 (mt) cc_final: 0.4982 (mt) REVERT: M 50 THR cc_start: 0.5907 (p) cc_final: 0.5144 (t) REVERT: N 18 LEU cc_start: 0.6152 (tp) cc_final: 0.5767 (tt) REVERT: N 34 ILE cc_start: 0.7147 (mt) cc_final: 0.6783 (mt) REVERT: N 108 LEU cc_start: 0.6556 (tp) cc_final: 0.3570 (tt) REVERT: N 173 ASN cc_start: 0.4757 (m-40) cc_final: 0.4346 (m-40) REVERT: O 129 ILE cc_start: 0.7047 (mt) cc_final: 0.5848 (mt) REVERT: O 138 MET cc_start: 0.3580 (ptm) cc_final: 0.2812 (ptm) REVERT: O 139 LEU cc_start: 0.6709 (tp) cc_final: 0.6163 (tp) REVERT: O 193 ILE cc_start: 0.4334 (mm) cc_final: 0.3008 (mm) REVERT: P 57 THR cc_start: 0.6746 (m) cc_final: 0.6126 (p) REVERT: P 65 THR cc_start: 0.6509 (p) cc_final: 0.5923 (p) REVERT: P 176 LEU cc_start: 0.7221 (mt) cc_final: 0.6934 (mm) REVERT: Q 57 THR cc_start: 0.6250 (p) cc_final: 0.5486 (p) REVERT: Q 118 LEU cc_start: 0.5889 (mt) cc_final: 0.5117 (mt) REVERT: R 206 VAL cc_start: 0.5182 (t) cc_final: 0.4970 (t) REVERT: S 50 THR cc_start: 0.6106 (p) cc_final: 0.5696 (t) REVERT: T 108 LEU cc_start: 0.6532 (tp) cc_final: 0.3592 (tt) REVERT: T 117 ASN cc_start: 0.5535 (m-40) cc_final: 0.5227 (m110) REVERT: T 173 ASN cc_start: 0.4864 (m-40) cc_final: 0.4660 (m-40) REVERT: U 108 LEU cc_start: 0.6753 (tp) cc_final: 0.6229 (tp) REVERT: U 129 ILE cc_start: 0.6353 (mt) cc_final: 0.4968 (mt) REVERT: U 138 MET cc_start: 0.3416 (ptm) cc_final: 0.3208 (ptm) REVERT: U 152 LEU cc_start: 0.6549 (mt) cc_final: 0.6324 (mt) REVERT: U 193 ILE cc_start: 0.5118 (mm) cc_final: 0.4196 (mm) REVERT: V 34 ILE cc_start: 0.6725 (mm) cc_final: 0.6258 (mt) REVERT: V 65 THR cc_start: 0.6655 (p) cc_final: 0.6143 (p) REVERT: V 107 GLN cc_start: 0.5978 (tp-100) cc_final: 0.5698 (tm-30) REVERT: V 113 THR cc_start: 0.5025 (p) cc_final: 0.4783 (p) REVERT: V 172 GLU cc_start: 0.4785 (tt0) cc_final: 0.4328 (tt0) REVERT: V 176 LEU cc_start: 0.7457 (mt) cc_final: 0.7203 (mm) REVERT: W 34 ILE cc_start: 0.5877 (mt) cc_final: 0.5669 (mt) REVERT: W 57 THR cc_start: 0.6037 (p) cc_final: 0.5251 (p) REVERT: W 118 LEU cc_start: 0.6079 (mt) cc_final: 0.5341 (mt) REVERT: Y 33 VAL cc_start: 0.5905 (t) cc_final: 0.5498 (t) REVERT: Y 50 THR cc_start: 0.4928 (p) cc_final: 0.4462 (t) REVERT: Y 138 MET cc_start: 0.4893 (ptm) cc_final: 0.4573 (ptm) REVERT: Z 35 ASP cc_start: 0.6138 (m-30) cc_final: 0.5178 (m-30) REVERT: Z 108 LEU cc_start: 0.6636 (tp) cc_final: 0.3689 (tt) REVERT: Z 173 ASN cc_start: 0.4976 (m-40) cc_final: 0.4590 (m-40) REVERT: Z 193 ILE cc_start: 0.6288 (tp) cc_final: 0.6079 (tp) REVERT: 0 34 ILE cc_start: 0.6397 (mt) cc_final: 0.6010 (mt) REVERT: 0 129 ILE cc_start: 0.6760 (mt) cc_final: 0.5821 (mt) REVERT: 0 193 ILE cc_start: 0.5147 (mm) cc_final: 0.3830 (mm) REVERT: 1 15 LEU cc_start: 0.6623 (mt) cc_final: 0.6327 (mt) REVERT: 1 65 THR cc_start: 0.6362 (p) cc_final: 0.5805 (p) REVERT: 1 77 LEU cc_start: 0.6589 (mt) cc_final: 0.6361 (mm) REVERT: 1 176 LEU cc_start: 0.7466 (mt) cc_final: 0.6688 (mm) REVERT: 2 57 THR cc_start: 0.5882 (p) cc_final: 0.5098 (p) REVERT: 2 115 SER cc_start: 0.6880 (m) cc_final: 0.6643 (p) REVERT: 2 118 LEU cc_start: 0.5992 (mt) cc_final: 0.4848 (mt) REVERT: 4 50 THR cc_start: 0.5234 (p) cc_final: 0.4337 (t) REVERT: 5 17 ASP cc_start: 0.4569 (m-30) cc_final: 0.4159 (m-30) REVERT: 5 25 PRO cc_start: 0.7448 (Cg_exo) cc_final: 0.6961 (Cg_endo) REVERT: 5 34 ILE cc_start: 0.7464 (mt) cc_final: 0.6911 (mt) REVERT: 5 108 LEU cc_start: 0.6132 (tp) cc_final: 0.4863 (tt) REVERT: 5 173 ASN cc_start: 0.5015 (m-40) cc_final: 0.4731 (m-40) REVERT: 5 188 LEU cc_start: 0.6217 (mt) cc_final: 0.5851 (mt) REVERT: 6 129 ILE cc_start: 0.6130 (mt) cc_final: 0.5123 (mt) REVERT: 6 138 MET cc_start: 0.3995 (ptm) cc_final: 0.3376 (ptm) REVERT: 6 193 ILE cc_start: 0.4976 (mm) cc_final: 0.4374 (mp) REVERT: 7 65 THR cc_start: 0.6603 (p) cc_final: 0.5663 (p) REVERT: 7 166 SER cc_start: 0.5981 (m) cc_final: 0.5717 (p) REVERT: 7 176 LEU cc_start: 0.7306 (mt) cc_final: 0.6887 (mm) REVERT: 8 57 THR cc_start: 0.6015 (p) cc_final: 0.5384 (p) REVERT: 8 118 LEU cc_start: 0.5772 (mt) cc_final: 0.5194 (mt) REVERT: a 50 THR cc_start: 0.6125 (p) cc_final: 0.5691 (t) REVERT: a 138 MET cc_start: 0.4599 (ptm) cc_final: 0.4010 (ptm) REVERT: b 18 LEU cc_start: 0.6204 (tp) cc_final: 0.5807 (tt) REVERT: b 25 PRO cc_start: 0.6978 (Cg_exo) cc_final: 0.6728 (Cg_endo) REVERT: b 173 ASN cc_start: 0.5041 (m-40) cc_final: 0.4747 (m-40) REVERT: c 34 ILE cc_start: 0.6784 (mt) cc_final: 0.6544 (mt) REVERT: c 129 ILE cc_start: 0.6117 (mt) cc_final: 0.5075 (mt) REVERT: c 139 LEU cc_start: 0.6494 (tp) cc_final: 0.6131 (tp) REVERT: c 193 ILE cc_start: 0.4868 (mm) cc_final: 0.3781 (mm) REVERT: d 19 VAL cc_start: 0.7780 (t) cc_final: 0.7310 (t) REVERT: d 65 THR cc_start: 0.6721 (p) cc_final: 0.5377 (p) REVERT: d 107 GLN cc_start: 0.6223 (tp-100) cc_final: 0.5084 (tm-30) REVERT: d 138 MET cc_start: 0.5012 (ptp) cc_final: 0.4750 (ptp) REVERT: d 176 LEU cc_start: 0.7181 (mt) cc_final: 0.6746 (mm) REVERT: e 57 THR cc_start: 0.5969 (p) cc_final: 0.5329 (p) REVERT: e 118 LEU cc_start: 0.5100 (mt) cc_final: 0.4692 (mt) REVERT: f 62 ASN cc_start: 0.4588 (t0) cc_final: 0.4220 (t0) REVERT: g 50 THR cc_start: 0.5918 (p) cc_final: 0.5657 (t) REVERT: h 17 ASP cc_start: 0.4722 (m-30) cc_final: 0.4398 (m-30) REVERT: h 73 ASP cc_start: 0.3583 (m-30) cc_final: 0.3320 (m-30) REVERT: h 108 LEU cc_start: 0.6445 (tp) cc_final: 0.4077 (tt) REVERT: i 129 ILE cc_start: 0.6472 (mt) cc_final: 0.5697 (mt) REVERT: i 138 MET cc_start: 0.3079 (ptm) cc_final: 0.2344 (ptm) REVERT: i 193 ILE cc_start: 0.4924 (mm) cc_final: 0.3526 (mm) REVERT: j 65 THR cc_start: 0.6434 (p) cc_final: 0.5212 (p) REVERT: j 107 GLN cc_start: 0.6248 (tp-100) cc_final: 0.5435 (tm-30) REVERT: j 166 SER cc_start: 0.6373 (m) cc_final: 0.6144 (p) REVERT: k 57 THR cc_start: 0.6151 (p) cc_final: 0.5721 (p) REVERT: m 9 ARG cc_start: 0.7346 (mtt-85) cc_final: 0.6990 (mmt90) REVERT: n 108 LEU cc_start: 0.6511 (tp) cc_final: 0.6242 (tt) REVERT: n 117 ASN cc_start: 0.5970 (m-40) cc_final: 0.5735 (m110) REVERT: n 173 ASN cc_start: 0.4958 (m-40) cc_final: 0.4725 (m-40) REVERT: n 188 LEU cc_start: 0.6353 (mt) cc_final: 0.6112 (mt) REVERT: n 193 ILE cc_start: 0.5859 (tp) cc_final: 0.5534 (tp) REVERT: o 34 ILE cc_start: 0.6524 (mt) cc_final: 0.5763 (mt) REVERT: o 122 LEU cc_start: 0.6458 (tp) cc_final: 0.6179 (tp) REVERT: o 129 ILE cc_start: 0.6450 (mt) cc_final: 0.5628 (mt) REVERT: o 139 LEU cc_start: 0.6700 (tp) cc_final: 0.6092 (tp) REVERT: p 19 VAL cc_start: 0.7713 (t) cc_final: 0.7481 (t) REVERT: p 34 ILE cc_start: 0.6641 (mm) cc_final: 0.6332 (mt) REVERT: p 57 THR cc_start: 0.6755 (m) cc_final: 0.6302 (p) REVERT: p 65 THR cc_start: 0.6305 (p) cc_final: 0.5591 (p) REVERT: p 107 GLN cc_start: 0.5987 (tp-100) cc_final: 0.5417 (tm-30) REVERT: p 166 SER cc_start: 0.6140 (m) cc_final: 0.5850 (p) REVERT: p 176 LEU cc_start: 0.7179 (mt) cc_final: 0.6765 (mm) REVERT: q 57 THR cc_start: 0.6016 (p) cc_final: 0.5564 (p) REVERT: q 118 LEU cc_start: 0.6161 (mt) cc_final: 0.5220 (mt) REVERT: r 62 ASN cc_start: 0.5405 (t0) cc_final: 0.5104 (t0) REVERT: s 50 THR cc_start: 0.5422 (p) cc_final: 0.4835 (t) REVERT: s 138 MET cc_start: 0.5366 (ptm) cc_final: 0.5108 (ptp) REVERT: t 34 ILE cc_start: 0.7396 (mt) cc_final: 0.6995 (mt) REVERT: t 35 ASP cc_start: 0.6015 (m-30) cc_final: 0.5444 (m-30) REVERT: t 108 LEU cc_start: 0.6436 (tp) cc_final: 0.3500 (tt) REVERT: t 173 ASN cc_start: 0.4474 (m-40) cc_final: 0.3939 (m-40) REVERT: u 34 ILE cc_start: 0.6957 (mt) cc_final: 0.6734 (mt) REVERT: u 129 ILE cc_start: 0.6308 (mt) cc_final: 0.5420 (mt) REVERT: u 193 ILE cc_start: 0.4592 (mm) cc_final: 0.3383 (mm) REVERT: u 208 ASP cc_start: 0.4916 (m-30) cc_final: 0.4706 (m-30) REVERT: v 19 VAL cc_start: 0.7763 (t) cc_final: 0.7512 (t) REVERT: v 57 THR cc_start: 0.6954 (m) cc_final: 0.6324 (p) REVERT: v 65 THR cc_start: 0.6549 (p) cc_final: 0.6034 (p) REVERT: v 108 LEU cc_start: 0.7199 (tp) cc_final: 0.6943 (tt) REVERT: v 172 GLU cc_start: 0.4955 (tt0) cc_final: 0.4732 (tt0) REVERT: v 176 LEU cc_start: 0.7237 (mt) cc_final: 0.6974 (mm) REVERT: w 57 THR cc_start: 0.5899 (p) cc_final: 0.5054 (p) REVERT: w 97 LEU cc_start: 0.4799 (mt) cc_final: 0.4584 (mp) REVERT: z 17 ASP cc_start: 0.4917 (m-30) cc_final: 0.4468 (m-30) REVERT: z 34 ILE cc_start: 0.7306 (mt) cc_final: 0.7003 (mt) REVERT: z 42 GLN cc_start: 0.5850 (mm-40) cc_final: 0.5597 (mm-40) REVERT: z 108 LEU cc_start: 0.6507 (tp) cc_final: 0.4244 (tt) REVERT: z 168 PHE cc_start: 0.6506 (t80) cc_final: 0.6221 (t80) REVERT: z 173 ASN cc_start: 0.4892 (m-40) cc_final: 0.4325 (m-40) REVERT: AA 129 ILE cc_start: 0.6847 (mt) cc_final: 0.5462 (mt) REVERT: AA 139 LEU cc_start: 0.6595 (tp) cc_final: 0.6312 (tp) REVERT: AA 193 ILE cc_start: 0.4835 (mm) cc_final: 0.3603 (mm) REVERT: AB 34 ILE cc_start: 0.6756 (mm) cc_final: 0.6521 (mt) REVERT: AB 50 THR cc_start: 0.5912 (p) cc_final: 0.5310 (p) REVERT: AB 57 THR cc_start: 0.6888 (m) cc_final: 0.6301 (p) REVERT: AB 65 THR cc_start: 0.6683 (p) cc_final: 0.6053 (p) REVERT: AB 115 SER cc_start: 0.5804 (t) cc_final: 0.5261 (p) REVERT: AC 57 THR cc_start: 0.6019 (p) cc_final: 0.5276 (p) REVERT: AC 118 LEU cc_start: 0.5658 (mt) cc_final: 0.4936 (mt) REVERT: AE 147 LYS cc_start: 0.5367 (tptp) cc_final: 0.5068 (tptp) REVERT: AF 108 LEU cc_start: 0.6509 (tp) cc_final: 0.3646 (tt) REVERT: AF 173 ASN cc_start: 0.5374 (m-40) cc_final: 0.4821 (m-40) REVERT: AG 34 ILE cc_start: 0.6998 (mt) cc_final: 0.6640 (mt) REVERT: AG 43 LEU cc_start: 0.6616 (tp) cc_final: 0.6239 (tp) REVERT: AG 122 LEU cc_start: 0.6259 (tp) cc_final: 0.5836 (tp) REVERT: AG 193 ILE cc_start: 0.5044 (mm) cc_final: 0.3818 (mm) REVERT: AH 19 VAL cc_start: 0.7772 (t) cc_final: 0.7359 (t) REVERT: AH 57 THR cc_start: 0.7063 (m) cc_final: 0.6549 (p) REVERT: AH 65 THR cc_start: 0.6532 (p) cc_final: 0.5761 (p) REVERT: AH 166 SER cc_start: 0.6793 (m) cc_final: 0.6516 (p) REVERT: AH 176 LEU cc_start: 0.7295 (mt) cc_final: 0.7073 (mm) REVERT: AI 57 THR cc_start: 0.6156 (p) cc_final: 0.5610 (p) REVERT: AI 118 LEU cc_start: 0.5743 (mt) cc_final: 0.4913 (mt) REVERT: AK 50 THR cc_start: 0.4967 (p) cc_final: 0.4577 (t) REVERT: AK 138 MET cc_start: 0.5550 (ptm) cc_final: 0.4547 (ptm) REVERT: AL 108 LEU cc_start: 0.6603 (tp) cc_final: 0.3924 (tt) REVERT: AL 173 ASN cc_start: 0.4860 (m-40) cc_final: 0.4502 (m-40) REVERT: AM 34 ILE cc_start: 0.6538 (mt) cc_final: 0.5796 (mt) REVERT: AM 129 ILE cc_start: 0.6777 (mt) cc_final: 0.5954 (mt) REVERT: AM 138 MET cc_start: 0.3376 (ptm) cc_final: 0.2586 (ptm) REVERT: AM 193 ILE cc_start: 0.5014 (mm) cc_final: 0.3925 (mm) REVERT: AN 19 VAL cc_start: 0.7831 (t) cc_final: 0.7381 (t) REVERT: AN 50 THR cc_start: 0.5878 (p) cc_final: 0.5484 (p) REVERT: AN 57 THR cc_start: 0.6814 (m) cc_final: 0.6200 (p) REVERT: AN 65 THR cc_start: 0.6511 (p) cc_final: 0.5849 (p) REVERT: AN 107 GLN cc_start: 0.6170 (tp-100) cc_final: 0.5952 (tm-30) REVERT: AN 118 LEU cc_start: 0.6004 (mt) cc_final: 0.5725 (mt) REVERT: AN 138 MET cc_start: 0.4961 (ptp) cc_final: 0.4452 (ptp) REVERT: AN 166 SER cc_start: 0.6188 (m) cc_final: 0.5735 (p) REVERT: AO 57 THR cc_start: 0.6193 (p) cc_final: 0.5401 (p) REVERT: AO 118 LEU cc_start: 0.5288 (mt) cc_final: 0.4601 (mt) REVERT: AQ 50 THR cc_start: 0.5739 (p) cc_final: 0.5467 (t) REVERT: AQ 136 LYS cc_start: 0.5054 (ttpp) cc_final: 0.4854 (ttpp) REVERT: AR 34 ILE cc_start: 0.7364 (mt) cc_final: 0.7124 (mt) REVERT: AR 173 ASN cc_start: 0.4563 (m-40) cc_final: 0.4256 (m-40) REVERT: AS 34 ILE cc_start: 0.6653 (mt) cc_final: 0.6328 (mt) REVERT: AS 118 LEU cc_start: 0.5795 (mt) cc_final: 0.5551 (mt) REVERT: AS 129 ILE cc_start: 0.6623 (mt) cc_final: 0.5622 (mt) REVERT: AS 139 LEU cc_start: 0.6611 (tp) cc_final: 0.6007 (tp) REVERT: AS 193 ILE cc_start: 0.5078 (mm) cc_final: 0.3750 (mm) REVERT: AT 19 VAL cc_start: 0.8049 (t) cc_final: 0.7787 (t) REVERT: AT 34 ILE cc_start: 0.6774 (mm) cc_final: 0.6073 (mt) REVERT: AT 57 THR cc_start: 0.6866 (m) cc_final: 0.6531 (p) REVERT: AT 65 THR cc_start: 0.6541 (p) cc_final: 0.5888 (p) REVERT: AT 176 LEU cc_start: 0.7185 (mt) cc_final: 0.6326 (mt) REVERT: AU 57 THR cc_start: 0.5994 (p) cc_final: 0.5335 (p) REVERT: AU 118 LEU cc_start: 0.5583 (mt) cc_final: 0.4740 (mt) REVERT: AV 62 ASN cc_start: 0.5405 (t0) cc_final: 0.5083 (t0) REVERT: AW 50 THR cc_start: 0.5959 (p) cc_final: 0.5710 (t) REVERT: AW 151 GLU cc_start: 0.5821 (mm-30) cc_final: 0.5546 (mm-30) REVERT: AX 17 ASP cc_start: 0.4725 (m-30) cc_final: 0.4278 (m-30) REVERT: AX 34 ILE cc_start: 0.7281 (mt) cc_final: 0.6872 (mt) REVERT: AX 108 LEU cc_start: 0.6516 (tp) cc_final: 0.6169 (tt) REVERT: AX 173 ASN cc_start: 0.4332 (m-40) cc_final: 0.3802 (m-40) REVERT: AY 118 LEU cc_start: 0.5833 (mt) cc_final: 0.5627 (mt) REVERT: AY 122 LEU cc_start: 0.6181 (tp) cc_final: 0.5734 (tp) REVERT: AY 129 ILE cc_start: 0.6374 (mt) cc_final: 0.5180 (mt) REVERT: AY 138 MET cc_start: 0.3610 (ptm) cc_final: 0.3127 (ptm) REVERT: AY 139 LEU cc_start: 0.6380 (tp) cc_final: 0.6126 (tp) REVERT: AY 193 ILE cc_start: 0.4337 (mm) cc_final: 0.3189 (mm) REVERT: AZ 34 ILE cc_start: 0.6450 (mm) cc_final: 0.6130 (mt) REVERT: AZ 57 THR cc_start: 0.6904 (m) cc_final: 0.6190 (p) REVERT: AZ 65 THR cc_start: 0.6838 (p) cc_final: 0.6159 (p) REVERT: AZ 108 LEU cc_start: 0.7335 (tp) cc_final: 0.7078 (tt) REVERT: AZ 176 LEU cc_start: 0.7341 (mt) cc_final: 0.6897 (mm) REVERT: A0 57 THR cc_start: 0.5946 (p) cc_final: 0.4919 (p) REVERT: A0 118 LEU cc_start: 0.6029 (mt) cc_final: 0.5246 (mt) outliers start: 210 outliers final: 41 residues processed: 9862 average time/residue: 1.3752 time to fit residues: 23150.5636 Evaluate side-chains 5996 residues out of total 15075 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 41 poor density : 5955 time to evaluate : 13.015 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 131 GLU Chi-restraints excluded: chain C residue 6 ARG Chi-restraints excluded: chain C residue 18 LEU Chi-restraints excluded: chain I residue 131 GLU Chi-restraints excluded: chain J residue 6 ARG Chi-restraints excluded: chain O residue 131 GLU Chi-restraints excluded: chain P residue 6 ARG Chi-restraints excluded: chain P residue 23 GLU Chi-restraints excluded: chain U residue 131 GLU Chi-restraints excluded: chain V residue 6 ARG Chi-restraints excluded: chain 0 residue 131 GLU Chi-restraints excluded: chain 1 residue 6 ARG Chi-restraints excluded: chain 3 residue 56 ARG Chi-restraints excluded: chain 6 residue 131 GLU Chi-restraints excluded: chain 7 residue 6 ARG Chi-restraints excluded: chain 7 residue 18 LEU Chi-restraints excluded: chain 7 residue 23 GLU Chi-restraints excluded: chain c residue 131 GLU Chi-restraints excluded: chain d residue 6 ARG Chi-restraints excluded: chain i residue 131 GLU Chi-restraints excluded: chain j residue 6 ARG Chi-restraints excluded: chain o residue 131 GLU Chi-restraints excluded: chain p residue 6 ARG Chi-restraints excluded: chain p residue 18 LEU Chi-restraints excluded: chain u residue 131 GLU Chi-restraints excluded: chain v residue 6 ARG Chi-restraints excluded: chain v residue 18 LEU Chi-restraints excluded: chain AA residue 131 GLU Chi-restraints excluded: chain AB residue 6 ARG Chi-restraints excluded: chain AG residue 131 GLU Chi-restraints excluded: chain AH residue 6 ARG Chi-restraints excluded: chain AH residue 9 ARG Chi-restraints excluded: chain AH residue 18 LEU Chi-restraints excluded: chain AM residue 131 GLU Chi-restraints excluded: chain AN residue 6 ARG Chi-restraints excluded: chain AN residue 18 LEU Chi-restraints excluded: chain AS residue 131 GLU Chi-restraints excluded: chain AT residue 6 ARG Chi-restraints excluded: chain AY residue 131 GLU Chi-restraints excluded: chain AZ residue 6 ARG Chi-restraints excluded: chain A1 residue 56 ARG Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1890 random chunks: chunk 1595 optimal weight: 5.9990 chunk 1432 optimal weight: 0.9980 chunk 794 optimal weight: 0.8980 chunk 489 optimal weight: 3.9990 chunk 966 optimal weight: 6.9990 chunk 765 optimal weight: 8.9990 chunk 1481 optimal weight: 2.9990 chunk 573 optimal weight: 0.9980 chunk 900 optimal weight: 8.9990 chunk 1102 optimal weight: 6.9990 chunk 1716 optimal weight: 6.9990 overall best weight: 1.9784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 154 GLN A 183 GLN A 196 GLN B 16 ASN B 37 GLN ** B 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 121 ASN B 153 GLN ** B 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 63 GLN ** D 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 85 ASN D 107 GLN D 137 ASN D 173 ASN D 195 ASN ** D 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 37 GLN C 85 ASN ** C 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 173 ASN E 37 GLN E 42 GLN ** E 110 GLN ** 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 173 ASN F 14 ASN F 111 GLN F 173 ASN ** F 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 154 GLN G 183 GLN G 196 GLN ** H 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 37 GLN ** H 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 121 ASN H 153 GLN ** I 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 85 ASN I 107 GLN ** I 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 173 ASN I 195 ASN ** I 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 37 GLN ** J 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 149 ASN J 173 ASN K 37 GLN K 42 GLN ** K 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 140 GLN K 173 ASN L 14 ASN L 42 GLN ** L 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 111 GLN L 173 ASN ** L 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 153 GLN M 154 GLN M 183 GLN M 196 GLN N 16 ASN ** N 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 37 GLN N 59 GLN ** N 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 63 GLN N 121 ASN ** O 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 59 GLN O 63 GLN ** O 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 85 ASN O 107 GLN ** O 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 195 ASN ** O 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 37 GLN P 45 GLN ** P 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 37 GLN Q 42 GLN ** Q 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 140 GLN Q 173 ASN R 14 ASN ** R 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 173 ASN ** R 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 154 GLN S 183 GLN S 196 GLN ** T 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 37 GLN T 59 GLN ** T 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 121 ASN ** T 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 31 GLN U 42 GLN U 59 GLN ** U 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 107 GLN U 173 ASN U 195 ASN V 16 ASN V 37 GLN ** V 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 37 GLN W 42 GLN ** W 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 173 ASN X 14 ASN X 66 GLN X 105 GLN X 111 GLN X 173 ASN ** X 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 154 GLN Y 183 GLN Y 196 GLN ** Z 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 121 ASN ** Z 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 63 GLN ** 0 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 85 ASN 0 107 GLN ** 0 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 173 ASN 0 195 ASN 1 37 GLN ** 1 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 37 GLN 2 42 GLN ** 2 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 173 ASN 3 14 ASN 3 111 GLN ** 3 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 173 ASN ** 3 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 153 GLN 4 154 GLN 4 183 GLN 4 196 GLN 5 16 ASN ** 5 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 37 GLN ** 5 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 121 ASN ** 5 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 63 GLN ** 6 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 107 GLN ** 6 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 195 ASN ** 6 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 16 ASN 7 37 GLN 7 45 GLN ** 7 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 173 ASN 8 37 GLN 8 42 GLN ** 8 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 173 ASN 9 14 ASN 9 42 GLN 9 111 GLN 9 173 ASN 9 183 GLN ** a 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 153 GLN a 154 GLN a 183 GLN a 196 GLN b 16 ASN b 37 GLN ** b 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 121 ASN b 153 GLN ** b 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 63 GLN ** c 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 107 GLN ** c 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 173 ASN c 195 ASN ** c 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 37 GLN ** d 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 37 GLN e 42 GLN ** e 107 GLN ** 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 e 173 ASN f 14 ASN f 111 GLN ** f 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 173 ASN f 183 GLN ** g 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 154 GLN g 183 GLN g 196 GLN h 37 GLN ** h 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 121 ASN ** h 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 59 GLN i 63 GLN ** i 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 85 ASN i 107 GLN ** i 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 173 ASN i 195 ASN ** i 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 37 GLN j 85 ASN j 107 GLN ** j 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 173 ASN k 37 GLN k 42 GLN ** k 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 173 ASN l 14 ASN l 111 GLN l 173 ASN ** l 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 154 GLN m 183 GLN m 196 GLN ** n 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 37 GLN ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 121 ASN ** n 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 42 GLN o 63 GLN ** o 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 107 GLN ** o 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 173 ASN ** o 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 37 GLN ** p 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 37 GLN q 42 GLN ** q 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 173 ASN r 14 ASN r 111 GLN r 173 ASN ** r 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 16 ASN ** s 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 154 GLN s 183 GLN ** s 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 31 GLN ** t 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 121 ASN ** t 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 31 GLN u 59 GLN u 63 GLN ** u 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 85 ASN u 107 GLN ** u 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 173 ASN u 195 ASN ** u 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 16 ASN v 37 GLN v 45 GLN ** v 59 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 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 42 GLN ** w 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 173 ASN x 14 ASN x 42 GLN x 66 GLN x 111 GLN x 173 ASN ** x 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 154 GLN y 183 GLN y 196 GLN ** z 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 37 GLN ** z 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 121 ASN ** z 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 85 ASN ** AA 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 173 ASN AA 195 ASN AB 37 GLN AB 45 GLN ** AB 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 111 GLN ** AB 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 153 GLN AB 173 ASN AC 37 GLN AC 42 GLN ** AC 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 173 ASN AD 14 ASN ** AD 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 105 GLN AD 173 ASN ** AD 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 154 GLN AE 183 GLN ** AE 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 37 GLN ** AF 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 42 GLN AG 59 GLN AG 63 GLN AG 85 ASN AG 107 GLN ** AG 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 137 ASN AG 173 ASN AG 195 ASN ** AG 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AH 37 GLN ** AH 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AH 173 ASN AI 37 GLN AI 42 GLN AI 63 GLN ** AI 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 173 ASN AJ 14 ASN ** AJ 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 111 GLN AJ 173 ASN ** AJ 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 154 GLN AK 183 GLN AK 196 GLN ** AL 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 121 ASN ** AL 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 59 GLN AM 63 GLN ** AM 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 85 ASN AM 107 GLN AM 117 ASN AM 173 ASN AM 195 ASN ** AM 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AN 37 GLN ** AN 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 37 GLN AO 42 GLN ** AO 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 173 ASN AP 14 ASN AP 111 GLN AP 173 ASN ** AP 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AQ 154 GLN AQ 183 GLN AQ 196 GLN ** AR 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 37 GLN ** AR 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 121 ASN ** AR 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 59 GLN AS 63 GLN ** AS 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 107 GLN ** AS 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 173 ASN AS 195 ASN ** AS 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AT 37 GLN AT 45 GLN ** AT 111 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 37 GLN AU 42 GLN ** AU 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 140 GLN AU 173 ASN AV 14 ASN AV 111 GLN AV 173 ASN ** AW 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 153 GLN AW 154 GLN AW 196 GLN AX 16 ASN ** AX 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 37 GLN ** AX 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 121 ASN ** AX 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 85 ASN ** AY 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 173 ASN AY 195 ASN AZ 37 GLN ** AZ 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 111 GLN ** AZ 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 153 GLN A0 37 GLN A0 42 GLN ** A0 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 173 ASN A1 14 ASN A1 59 GLN ** A1 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 111 GLN ** A1 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 173 ASN ** A1 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 195 ASN Total number of N/Q/H flips: 301 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5473 moved from start: 0.6318 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.073 149055 Z= 0.282 Angle : 0.913 14.909 200100 Z= 0.473 Chirality : 0.040 0.323 23205 Planarity : 0.006 0.101 26775 Dihedral : 7.937 171.981 20940 Min Nonbonded Distance : 2.092 Molprobity Statistics. All-atom Clashscore : 25.36 Ramachandran Plot: Outliers : 0.31 % Allowed : 1.03 % Favored : 98.66 % Rotamer: Outliers : 4.39 % Allowed : 23.29 % Favored : 72.32 % 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: 3.74 (0.05), residues: 19110 helix: 2.69 (0.03), residues: 17880 sheet: None (None), residues: 0 loop : -1.36 (0.16), residues: 1230 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP h 71 PHE 0.042 0.002 PHE 5 191 TYR 0.031 0.002 TYR 6 104 ARG 0.014 0.001 ARG 4 88 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38220 Ramachandran restraints generated. 19110 Oldfield, 0 Emsley, 19110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38220 Ramachandran restraints generated. 19110 Oldfield, 0 Emsley, 19110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 7580 residues out of total 15075 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 662 poor density : 6918 time to evaluate : 13.245 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: B 129 ILE cc_start: 0.6644 (mm) cc_final: 0.5592 (mm) REVERT: D 16 ASN cc_start: 0.5797 (t0) cc_final: 0.5473 (t0) REVERT: D 129 ILE cc_start: 0.7510 (mt) cc_final: 0.6960 (mt) REVERT: C 56 ARG cc_start: 0.5315 (mmm-85) cc_final: 0.4531 (mmm-85) REVERT: E 122 LEU cc_start: 0.6327 (tp) cc_final: 0.6089 (tp) REVERT: H 34 ILE cc_start: 0.6961 (mt) cc_final: 0.6508 (mt) REVERT: H 140 GLN cc_start: 0.5197 (mt0) cc_final: 0.4553 (mt0) REVERT: I 16 ASN cc_start: 0.5608 (t0) cc_final: 0.5188 (t0) REVERT: I 129 ILE cc_start: 0.7596 (mt) cc_final: 0.7281 (mt) REVERT: I 130 SER cc_start: 0.6498 (p) cc_final: 0.6252 (t) REVERT: J 50 THR cc_start: 0.6838 (p) cc_final: 0.6635 (p) REVERT: J 174 LYS cc_start: 0.6477 (mtpt) cc_final: 0.6120 (mtpt) REVERT: K 60 ARG cc_start: 0.5776 (mtm-85) cc_final: 0.5568 (mtm-85) REVERT: M 169 GLU cc_start: 0.5109 (mm-30) cc_final: 0.4496 (mm-30) REVERT: N 34 ILE cc_start: 0.6956 (mt) cc_final: 0.6665 (mt) REVERT: N 134 THR cc_start: 0.6956 (p) cc_final: 0.6752 (p) REVERT: N 188 LEU cc_start: 0.6595 (mt) cc_final: 0.6164 (mt) REVERT: O 129 ILE cc_start: 0.7499 (mt) cc_final: 0.5841 (mt) REVERT: Q 40 LEU cc_start: 0.5828 (tp) cc_final: 0.5395 (tp) REVERT: T 171 MET cc_start: 0.6334 (mmp) cc_final: 0.6065 (mmp) REVERT: U 16 ASN cc_start: 0.6137 (t0) cc_final: 0.5472 (t0) REVERT: U 129 ILE cc_start: 0.7293 (mt) cc_final: 0.6329 (mt) REVERT: U 137 ASN cc_start: 0.6307 (p0) cc_final: 0.6032 (p0) REVERT: V 171 MET cc_start: 0.5484 (mmm) cc_final: 0.5047 (mmm) REVERT: W 85 ASN cc_start: 0.4864 (t0) cc_final: 0.4184 (t0) REVERT: Z 129 ILE cc_start: 0.7106 (mm) cc_final: 0.6789 (mm) REVERT: 0 16 ASN cc_start: 0.6044 (t0) cc_final: 0.5652 (t0) REVERT: 0 34 ILE cc_start: 0.6529 (mt) cc_final: 0.6177 (mt) REVERT: 0 61 LEU cc_start: 0.6578 (OUTLIER) cc_final: 0.6167 (tt) REVERT: 0 129 ILE cc_start: 0.7758 (mt) cc_final: 0.7229 (mt) REVERT: 1 56 ARG cc_start: 0.4810 (mmm-85) cc_final: 0.3943 (mmm-85) REVERT: 1 64 ASP cc_start: 0.3282 (t0) cc_final: 0.3078 (t0) REVERT: 1 65 THR cc_start: 0.7177 (p) cc_final: 0.6607 (p) REVERT: 5 34 ILE cc_start: 0.7180 (mt) cc_final: 0.6473 (mt) REVERT: 5 61 LEU cc_start: 0.6355 (tt) cc_final: 0.5909 (tt) REVERT: 5 214 LYS cc_start: 0.5746 (pptt) cc_final: 0.5420 (pptt) REVERT: 6 129 ILE cc_start: 0.7558 (mt) cc_final: 0.6700 (mt) REVERT: 6 133 LYS cc_start: 0.5104 (ttmt) cc_final: 0.4892 (ttmt) REVERT: 7 213 LEU cc_start: 0.5642 (pp) cc_final: 0.5137 (tt) REVERT: a 85 ASN cc_start: 0.4507 (p0) cc_final: 0.4293 (p0) REVERT: b 134 THR cc_start: 0.6703 (p) cc_final: 0.6369 (p) REVERT: b 188 LEU cc_start: 0.6859 (mt) cc_final: 0.5900 (mt) REVERT: c 129 ILE cc_start: 0.7303 (mt) cc_final: 0.6989 (mt) REVERT: d 27 LYS cc_start: 0.5294 (mtpt) cc_final: 0.4423 (mtpt) REVERT: d 33 VAL cc_start: 0.7226 (t) cc_final: 0.6036 (t) REVERT: d 51 ILE cc_start: 0.6949 (mt) cc_final: 0.6640 (mm) REVERT: d 140 GLN cc_start: 0.5214 (mt0) cc_final: 0.4644 (mt0) REVERT: i 10 VAL cc_start: 0.7808 (t) cc_final: 0.7420 (t) REVERT: i 97 LEU cc_start: 0.6977 (mt) cc_final: 0.6675 (mp) REVERT: i 129 ILE cc_start: 0.7303 (mt) cc_final: 0.5865 (mt) REVERT: i 178 MET cc_start: 0.4947 (mmm) cc_final: 0.4684 (mmm) REVERT: j 27 LYS cc_start: 0.5016 (OUTLIER) cc_final: 0.3857 (mtpt) REVERT: n 18 LEU cc_start: 0.7053 (tt) cc_final: 0.6843 (tt) REVERT: n 125 LEU cc_start: 0.6887 (mt) cc_final: 0.6562 (mt) REVERT: n 156 LEU cc_start: 0.6529 (OUTLIER) cc_final: 0.6272 (mt) REVERT: n 168 PHE cc_start: 0.6494 (t80) cc_final: 0.6270 (t80) REVERT: o 129 ILE cc_start: 0.7492 (mt) cc_final: 0.6921 (mt) REVERT: p 50 THR cc_start: 0.6968 (p) cc_final: 0.6698 (p) REVERT: p 64 ASP cc_start: 0.3548 (t0) cc_final: 0.2942 (t0) REVERT: p 213 LEU cc_start: 0.5095 (pp) cc_final: 0.4354 (tt) REVERT: t 34 ILE cc_start: 0.7031 (mt) cc_final: 0.6308 (mt) REVERT: t 129 ILE cc_start: 0.6889 (mm) cc_final: 0.6641 (mm) REVERT: u 10 VAL cc_start: 0.6911 (p) cc_final: 0.6270 (p) REVERT: u 43 LEU cc_start: 0.6890 (tp) cc_final: 0.6568 (tp) REVERT: u 129 ILE cc_start: 0.7783 (mt) cc_final: 0.6842 (mt) REVERT: u 165 THR cc_start: 0.6158 (p) cc_final: 0.5846 (p) REVERT: u 193 ILE cc_start: 0.5316 (mm) cc_final: 0.4728 (mm) REVERT: w 122 LEU cc_start: 0.6701 (tp) cc_final: 0.6495 (tp) REVERT: z 27 LYS cc_start: 0.6391 (OUTLIER) cc_final: 0.6163 (mtpp) REVERT: z 125 LEU cc_start: 0.6690 (mt) cc_final: 0.6313 (mt) REVERT: z 134 THR cc_start: 0.6295 (p) cc_final: 0.5784 (p) REVERT: z 138 MET cc_start: 0.5980 (OUTLIER) cc_final: 0.5751 (ptp) REVERT: AA 174 LYS cc_start: 0.6053 (mttp) cc_final: 0.5110 (mttp) REVERT: AD 37 GLN cc_start: 0.5069 (tp-100) cc_final: 0.4847 (tp-100) REVERT: AF 73 ASP cc_start: 0.2776 (m-30) cc_final: 0.2338 (m-30) REVERT: AF 171 MET cc_start: 0.5987 (mmp) cc_final: 0.5519 (mmp) REVERT: AG 10 VAL cc_start: 0.6800 (p) cc_final: 0.6501 (p) REVERT: AG 193 ILE cc_start: 0.5259 (mm) cc_final: 0.4854 (mm) REVERT: AH 27 LYS cc_start: 0.4873 (mtpt) cc_final: 0.3704 (mtpt) REVERT: AH 108 LEU cc_start: 0.6678 (OUTLIER) cc_final: 0.6320 (tp) REVERT: AI 85 ASN cc_start: 0.4290 (t0) cc_final: 0.3861 (t0) REVERT: AL 131 GLU cc_start: 0.4449 (tt0) cc_final: 0.4204 (tt0) REVERT: AL 138 MET cc_start: 0.6022 (OUTLIER) cc_final: 0.5714 (ptp) REVERT: AL 156 LEU cc_start: 0.6441 (mt) cc_final: 0.5878 (mt) REVERT: AM 16 ASN cc_start: 0.6081 (t0) cc_final: 0.5705 (t0) REVERT: AM 129 ILE cc_start: 0.7607 (mt) cc_final: 0.7187 (mt) REVERT: AM 178 MET cc_start: 0.5085 (mmm) cc_final: 0.4698 (mmm) REVERT: AN 64 ASP cc_start: 0.3638 (t0) cc_final: 0.3431 (t0) REVERT: AQ 144 LYS cc_start: 0.6586 (mmmm) cc_final: 0.6365 (mmtm) REVERT: AR 134 THR cc_start: 0.6559 (p) cc_final: 0.6162 (p) REVERT: AR 168 PHE cc_start: 0.6513 (t80) cc_final: 0.6264 (t80) REVERT: AS 129 ILE cc_start: 0.7540 (mt) cc_final: 0.6505 (mt) REVERT: AS 174 LYS cc_start: 0.6889 (mttm) cc_final: 0.6649 (mttp) REVERT: AX 18 LEU cc_start: 0.6628 (OUTLIER) cc_final: 0.6331 (tt) REVERT: AX 27 LYS cc_start: 0.6087 (OUTLIER) cc_final: 0.5865 (mtmt) REVERT: AX 37 GLN cc_start: 0.5948 (mm-40) cc_final: 0.5652 (mm-40) REVERT: AY 61 LEU cc_start: 0.6230 (OUTLIER) cc_final: 0.5932 (tt) REVERT: AY 116 GLU cc_start: 0.4369 (tp30) cc_final: 0.3364 (tp30) REVERT: AY 129 ILE cc_start: 0.7335 (mt) cc_final: 0.5895 (mt) REVERT: AY 174 LYS cc_start: 0.7081 (mttt) cc_final: 0.6615 (mttp) REVERT: AY 193 ILE cc_start: 0.5256 (mm) cc_final: 0.4546 (mm) REVERT: AZ 178 MET cc_start: 0.5499 (mmm) cc_final: 0.5239 (mmm) outliers start: 662 outliers final: 340 residues processed: 7275 average time/residue: 1.3451 time to fit residues: 16619.8623 Evaluate side-chains 5761 residues out of total 15075 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 350 poor density : 5411 time to evaluate : 13.836 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 112 ARG Chi-restraints excluded: chain A residue 118 LEU Chi-restraints excluded: chain B residue 5 ASP Chi-restraints excluded: chain B residue 117 ASN Chi-restraints excluded: chain B residue 138 MET Chi-restraints excluded: chain B residue 162 SER Chi-restraints excluded: chain D residue 20 SER Chi-restraints excluded: chain D residue 43 LEU Chi-restraints excluded: chain D residue 61 LEU Chi-restraints excluded: chain D residue 85 ASN Chi-restraints excluded: chain D residue 163 SER Chi-restraints excluded: chain C residue 45 GLN Chi-restraints excluded: chain C residue 96 SER Chi-restraints excluded: chain C residue 130 SER Chi-restraints excluded: chain C residue 197 PHE Chi-restraints excluded: chain C residue 206 VAL Chi-restraints excluded: chain E residue 58 GLU Chi-restraints excluded: chain E residue 142 ARG Chi-restraints excluded: chain F residue 33 VAL Chi-restraints excluded: chain F residue 36 MET Chi-restraints excluded: chain F residue 206 VAL Chi-restraints excluded: chain G residue 118 LEU Chi-restraints excluded: chain H residue 5 ASP Chi-restraints excluded: chain H residue 27 LYS Chi-restraints excluded: chain H residue 96 SER Chi-restraints excluded: chain H residue 117 ASN Chi-restraints excluded: chain H residue 162 SER Chi-restraints excluded: chain H residue 213 LEU Chi-restraints excluded: chain I residue 43 LEU Chi-restraints excluded: chain I residue 50 THR Chi-restraints excluded: chain I residue 61 LEU Chi-restraints excluded: chain I residue 85 ASN Chi-restraints excluded: chain J residue 45 GLN Chi-restraints excluded: chain J residue 108 LEU Chi-restraints excluded: chain J residue 130 SER Chi-restraints excluded: chain J residue 173 ASN Chi-restraints excluded: chain J residue 183 GLN Chi-restraints excluded: chain J residue 197 PHE Chi-restraints excluded: chain J residue 206 VAL Chi-restraints excluded: chain K residue 117 ASN Chi-restraints excluded: chain L residue 33 VAL Chi-restraints excluded: chain L residue 108 LEU Chi-restraints excluded: chain L residue 206 VAL Chi-restraints excluded: chain M residue 118 LEU Chi-restraints excluded: chain N residue 5 ASP Chi-restraints excluded: chain N residue 96 SER Chi-restraints excluded: chain N residue 117 ASN Chi-restraints excluded: chain N residue 136 LYS Chi-restraints excluded: chain N residue 162 SER Chi-restraints excluded: chain O residue 61 LEU Chi-restraints excluded: chain O residue 85 ASN Chi-restraints excluded: chain O residue 94 LYS Chi-restraints excluded: chain P residue 91 LEU Chi-restraints excluded: chain P residue 96 SER Chi-restraints excluded: chain P residue 108 LEU Chi-restraints excluded: chain P residue 117 ASN Chi-restraints excluded: chain P residue 130 SER Chi-restraints excluded: chain P residue 197 PHE Chi-restraints excluded: chain Q residue 58 GLU Chi-restraints excluded: chain Q residue 117 ASN Chi-restraints excluded: chain R residue 33 VAL Chi-restraints excluded: chain R residue 36 MET Chi-restraints excluded: chain R residue 108 LEU Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 112 ARG Chi-restraints excluded: chain S residue 182 SER Chi-restraints excluded: chain T residue 5 ASP Chi-restraints excluded: chain T residue 136 LYS Chi-restraints excluded: chain T residue 152 LEU Chi-restraints excluded: chain T residue 172 GLU Chi-restraints excluded: chain U residue 43 LEU Chi-restraints excluded: chain U residue 61 LEU Chi-restraints excluded: chain U residue 85 ASN Chi-restraints excluded: chain U residue 163 SER Chi-restraints excluded: chain V residue 85 ASN Chi-restraints excluded: chain V residue 91 LEU Chi-restraints excluded: chain V residue 96 SER Chi-restraints excluded: chain V residue 108 LEU Chi-restraints excluded: chain V residue 130 SER Chi-restraints excluded: chain V residue 197 PHE Chi-restraints excluded: chain W residue 47 VAL Chi-restraints excluded: chain W residue 58 GLU Chi-restraints excluded: chain W residue 117 ASN Chi-restraints excluded: chain W residue 172 GLU Chi-restraints excluded: chain X residue 53 GLU Chi-restraints excluded: chain X residue 66 GLN Chi-restraints excluded: chain X residue 116 GLU Chi-restraints excluded: chain X residue 206 VAL Chi-restraints excluded: chain Y residue 118 LEU Chi-restraints excluded: chain Y residue 182 SER Chi-restraints excluded: chain Z residue 117 ASN Chi-restraints excluded: chain Z residue 138 MET Chi-restraints excluded: chain Z residue 152 LEU Chi-restraints excluded: chain Z residue 162 SER Chi-restraints excluded: chain Z residue 172 GLU Chi-restraints excluded: chain 0 residue 61 LEU Chi-restraints excluded: chain 0 residue 85 ASN Chi-restraints excluded: chain 0 residue 155 THR Chi-restraints excluded: chain 1 residue 108 LEU Chi-restraints excluded: chain 1 residue 118 LEU Chi-restraints excluded: chain 1 residue 121 ASN Chi-restraints excluded: chain 1 residue 130 SER Chi-restraints excluded: chain 1 residue 171 MET Chi-restraints excluded: chain 1 residue 197 PHE Chi-restraints excluded: chain 1 residue 210 LEU Chi-restraints excluded: chain 2 residue 47 VAL Chi-restraints excluded: chain 2 residue 58 GLU Chi-restraints excluded: chain 2 residue 142 ARG Chi-restraints excluded: chain 2 residue 147 LYS Chi-restraints excluded: chain 3 residue 108 LEU Chi-restraints excluded: chain 3 residue 131 GLU Chi-restraints excluded: chain 3 residue 206 VAL Chi-restraints excluded: chain 4 residue 118 LEU Chi-restraints excluded: chain 4 residue 182 SER Chi-restraints excluded: chain 5 residue 5 ASP Chi-restraints excluded: chain 5 residue 85 ASN Chi-restraints excluded: chain 5 residue 96 SER Chi-restraints excluded: chain 5 residue 117 ASN Chi-restraints excluded: chain 5 residue 136 LYS Chi-restraints excluded: chain 5 residue 172 GLU Chi-restraints excluded: chain 5 residue 213 LEU Chi-restraints excluded: chain 6 residue 85 ASN Chi-restraints excluded: chain 6 residue 163 SER Chi-restraints excluded: chain 7 residue 85 ASN Chi-restraints excluded: chain 7 residue 108 LEU Chi-restraints excluded: chain 7 residue 130 SER Chi-restraints excluded: chain 7 residue 197 PHE Chi-restraints excluded: chain 8 residue 58 GLU Chi-restraints excluded: chain 8 residue 117 ASN Chi-restraints excluded: chain 8 residue 142 ARG Chi-restraints excluded: chain 9 residue 36 MET Chi-restraints excluded: chain 9 residue 47 VAL Chi-restraints excluded: chain 9 residue 108 LEU Chi-restraints excluded: chain 9 residue 131 GLU Chi-restraints excluded: chain a residue 118 LEU Chi-restraints excluded: chain b residue 5 ASP Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 27 LYS Chi-restraints excluded: chain b residue 96 SER Chi-restraints excluded: chain b residue 117 ASN Chi-restraints excluded: chain b residue 136 LYS Chi-restraints excluded: chain b residue 138 MET Chi-restraints excluded: chain b residue 152 LEU Chi-restraints excluded: chain c residue 50 THR Chi-restraints excluded: chain c residue 61 LEU Chi-restraints excluded: chain c residue 85 ASN Chi-restraints excluded: chain c residue 163 SER Chi-restraints excluded: chain d residue 85 ASN Chi-restraints excluded: chain d residue 91 LEU Chi-restraints excluded: chain d residue 96 SER Chi-restraints excluded: chain d residue 108 LEU Chi-restraints excluded: chain d residue 130 SER Chi-restraints excluded: chain d residue 197 PHE Chi-restraints excluded: chain f residue 33 VAL Chi-restraints excluded: chain f residue 36 MET Chi-restraints excluded: chain f residue 108 LEU Chi-restraints excluded: chain f residue 206 VAL Chi-restraints excluded: chain g residue 10 VAL Chi-restraints excluded: chain h residue 5 ASP Chi-restraints excluded: chain h residue 19 VAL Chi-restraints excluded: chain h residue 117 ASN Chi-restraints excluded: chain h residue 155 THR Chi-restraints excluded: chain h residue 162 SER Chi-restraints excluded: chain h residue 213 LEU Chi-restraints excluded: chain i residue 5 ASP Chi-restraints excluded: chain i residue 72 GLU Chi-restraints excluded: chain i residue 85 ASN Chi-restraints excluded: chain i residue 94 LYS Chi-restraints excluded: chain i residue 113 THR Chi-restraints excluded: chain i residue 130 SER Chi-restraints excluded: chain j residue 27 LYS Chi-restraints excluded: chain j residue 91 LEU Chi-restraints excluded: chain j residue 96 SER Chi-restraints excluded: chain j residue 108 LEU Chi-restraints excluded: chain j residue 130 SER Chi-restraints excluded: chain j residue 183 GLN Chi-restraints excluded: chain j residue 197 PHE Chi-restraints excluded: chain k residue 58 GLU Chi-restraints excluded: chain l residue 33 VAL Chi-restraints excluded: chain l residue 53 GLU Chi-restraints excluded: chain l residue 108 LEU Chi-restraints excluded: chain l residue 131 GLU Chi-restraints excluded: chain l residue 206 VAL Chi-restraints excluded: chain m residue 182 SER Chi-restraints excluded: chain n residue 5 ASP Chi-restraints excluded: chain n residue 23 GLU Chi-restraints excluded: chain n residue 85 ASN Chi-restraints excluded: chain n residue 96 SER Chi-restraints excluded: chain n residue 136 LYS Chi-restraints excluded: chain n residue 155 THR Chi-restraints excluded: chain n residue 156 LEU Chi-restraints excluded: chain n residue 162 SER Chi-restraints excluded: chain n residue 172 GLU Chi-restraints excluded: chain n residue 213 LEU Chi-restraints excluded: chain o residue 5 ASP Chi-restraints excluded: chain o residue 50 THR Chi-restraints excluded: chain o residue 61 LEU Chi-restraints excluded: chain o residue 72 GLU Chi-restraints excluded: chain o residue 85 ASN Chi-restraints excluded: chain o residue 130 SER Chi-restraints excluded: chain o residue 163 SER Chi-restraints excluded: chain p residue 85 ASN Chi-restraints excluded: chain p residue 91 LEU Chi-restraints excluded: chain p residue 96 SER Chi-restraints excluded: chain p residue 108 LEU Chi-restraints excluded: chain p residue 130 SER Chi-restraints excluded: chain p residue 197 PHE Chi-restraints excluded: chain q residue 117 ASN Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 36 MET Chi-restraints excluded: chain r residue 47 VAL Chi-restraints excluded: chain r residue 89 GLU Chi-restraints excluded: chain r residue 131 GLU Chi-restraints excluded: chain r residue 206 VAL Chi-restraints excluded: chain t residue 5 ASP Chi-restraints excluded: chain t residue 96 SER Chi-restraints excluded: chain t residue 117 ASN Chi-restraints excluded: chain t residue 152 LEU Chi-restraints excluded: chain t residue 213 LEU Chi-restraints excluded: chain u residue 50 THR Chi-restraints excluded: chain u residue 85 ASN Chi-restraints excluded: chain u residue 163 SER Chi-restraints excluded: chain v residue 95 LYS Chi-restraints excluded: chain v residue 96 SER Chi-restraints excluded: chain v residue 130 SER Chi-restraints excluded: chain v residue 197 PHE Chi-restraints excluded: chain w residue 58 GLU Chi-restraints excluded: chain w residue 117 ASN Chi-restraints excluded: chain w residue 142 ARG Chi-restraints excluded: chain w residue 172 GLU Chi-restraints excluded: chain x residue 33 VAL Chi-restraints excluded: chain x residue 108 LEU Chi-restraints excluded: chain y residue 118 LEU Chi-restraints excluded: chain z residue 5 ASP Chi-restraints excluded: chain z residue 23 GLU Chi-restraints excluded: chain z residue 27 LYS Chi-restraints excluded: chain z residue 117 ASN Chi-restraints excluded: chain z residue 138 MET Chi-restraints excluded: chain z residue 152 LEU Chi-restraints excluded: chain z residue 213 LEU Chi-restraints excluded: chain AA residue 50 THR Chi-restraints excluded: chain AA residue 85 ASN Chi-restraints excluded: chain AA residue 94 LYS Chi-restraints excluded: chain AB residue 108 LEU Chi-restraints excluded: chain AB residue 130 SER Chi-restraints excluded: chain AB residue 172 GLU Chi-restraints excluded: chain AB residue 183 GLN Chi-restraints excluded: chain AB residue 197 PHE Chi-restraints excluded: chain AB residue 210 LEU Chi-restraints excluded: chain AC residue 58 GLU Chi-restraints excluded: chain AC residue 117 ASN Chi-restraints excluded: chain AD residue 33 VAL Chi-restraints excluded: chain AD residue 36 MET Chi-restraints excluded: chain AD residue 116 GLU Chi-restraints excluded: chain AE residue 112 ARG Chi-restraints excluded: chain AE residue 118 LEU Chi-restraints excluded: chain AF residue 5 ASP Chi-restraints excluded: chain AF residue 23 GLU Chi-restraints excluded: chain AF residue 96 SER Chi-restraints excluded: chain AF residue 117 ASN Chi-restraints excluded: chain AF residue 136 LYS Chi-restraints excluded: chain AF residue 152 LEU Chi-restraints excluded: chain AF residue 162 SER Chi-restraints excluded: chain AF residue 213 LEU Chi-restraints excluded: chain AG residue 85 ASN Chi-restraints excluded: chain AG residue 130 SER Chi-restraints excluded: chain AG residue 163 SER Chi-restraints excluded: chain AH residue 45 GLN Chi-restraints excluded: chain AH residue 96 SER Chi-restraints excluded: chain AH residue 108 LEU Chi-restraints excluded: chain AH residue 130 SER Chi-restraints excluded: chain AH residue 172 GLU Chi-restraints excluded: chain AH residue 173 ASN Chi-restraints excluded: chain AH residue 197 PHE Chi-restraints excluded: chain AI residue 63 GLN Chi-restraints excluded: chain AI residue 117 ASN Chi-restraints excluded: chain AI residue 142 ARG Chi-restraints excluded: chain AJ residue 33 VAL Chi-restraints excluded: chain AJ residue 131 GLU Chi-restraints excluded: chain AJ residue 206 VAL Chi-restraints excluded: chain AK residue 118 LEU Chi-restraints excluded: chain AK residue 182 SER Chi-restraints excluded: chain AL residue 4 PHE Chi-restraints excluded: chain AL residue 5 ASP Chi-restraints excluded: chain AL residue 96 SER Chi-restraints excluded: chain AL residue 117 ASN Chi-restraints excluded: chain AL residue 136 LYS Chi-restraints excluded: chain AL residue 138 MET Chi-restraints excluded: chain AL residue 155 THR Chi-restraints excluded: chain AL residue 162 SER Chi-restraints excluded: chain AM residue 50 THR Chi-restraints excluded: chain AM residue 61 LEU Chi-restraints excluded: chain AM residue 85 ASN Chi-restraints excluded: chain AN residue 96 SER Chi-restraints excluded: chain AN residue 130 SER Chi-restraints excluded: chain AN residue 197 PHE Chi-restraints excluded: chain AO residue 117 ASN Chi-restraints excluded: chain AP residue 33 VAL Chi-restraints excluded: chain AP residue 36 MET Chi-restraints excluded: chain AP residue 108 LEU Chi-restraints excluded: chain AP residue 131 GLU Chi-restraints excluded: chain AP residue 206 VAL Chi-restraints excluded: chain AQ residue 118 LEU Chi-restraints excluded: chain AR residue 5 ASP Chi-restraints excluded: chain AR residue 18 LEU Chi-restraints excluded: chain AR residue 96 SER Chi-restraints excluded: chain AR residue 117 ASN Chi-restraints excluded: chain AR residue 136 LYS Chi-restraints excluded: chain AR residue 152 LEU Chi-restraints excluded: chain AR residue 161 THR Chi-restraints excluded: chain AR residue 162 SER Chi-restraints excluded: chain AR residue 213 LEU Chi-restraints excluded: chain AS residue 61 LEU Chi-restraints excluded: chain AS residue 85 ASN Chi-restraints excluded: chain AS residue 163 SER Chi-restraints excluded: chain AT residue 6 ARG Chi-restraints excluded: chain AT residue 51 ILE Chi-restraints excluded: chain AT residue 85 ASN Chi-restraints excluded: chain AT residue 96 SER Chi-restraints excluded: chain AT residue 108 LEU Chi-restraints excluded: chain AT residue 130 SER Chi-restraints excluded: chain AT residue 197 PHE Chi-restraints excluded: chain AU residue 47 VAL Chi-restraints excluded: chain AU residue 142 ARG Chi-restraints excluded: chain AV residue 33 VAL Chi-restraints excluded: chain AV residue 108 LEU Chi-restraints excluded: chain AW residue 10 VAL Chi-restraints excluded: chain AX residue 4 PHE Chi-restraints excluded: chain AX residue 18 LEU Chi-restraints excluded: chain AX residue 23 GLU Chi-restraints excluded: chain AX residue 27 LYS Chi-restraints excluded: chain AX residue 117 ASN Chi-restraints excluded: chain AX residue 213 LEU Chi-restraints excluded: chain AY residue 50 THR Chi-restraints excluded: chain AY residue 61 LEU Chi-restraints excluded: chain AY residue 72 GLU Chi-restraints excluded: chain AY residue 85 ASN Chi-restraints excluded: chain AZ residue 85 ASN Chi-restraints excluded: chain AZ residue 96 SER Chi-restraints excluded: chain AZ residue 130 SER Chi-restraints excluded: chain AZ residue 183 GLN Chi-restraints excluded: chain AZ residue 197 PHE Chi-restraints excluded: chain AZ residue 210 LEU Chi-restraints excluded: chain A0 residue 58 GLU Chi-restraints excluded: chain A0 residue 61 LEU Chi-restraints excluded: chain A0 residue 117 ASN Chi-restraints excluded: chain A1 residue 33 VAL Chi-restraints excluded: chain A1 residue 36 MET Chi-restraints excluded: chain A1 residue 108 LEU Chi-restraints excluded: chain A1 residue 206 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1890 random chunks: chunk 953 optimal weight: 0.9980 chunk 532 optimal weight: 0.9980 chunk 1428 optimal weight: 20.0000 chunk 1168 optimal weight: 1.9990 chunk 473 optimal weight: 5.9990 chunk 1719 optimal weight: 7.9990 chunk 1857 optimal weight: 2.9990 chunk 1531 optimal weight: 5.9990 chunk 1705 optimal weight: 2.9990 chunk 586 optimal weight: 8.9990 chunk 1379 optimal weight: 8.9990 overall best weight: 1.9986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 154 GLN A 196 GLN A 199 GLN ** B 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 59 GLN ** B 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 110 GLN ** C 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 110 GLN E 117 ASN ** E 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 107 GLN ** F 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 154 GLN ** G 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 37 GLN H 59 GLN ** H 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 14 ASN ** J 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 81 ASN ** K 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 149 ASN L 42 GLN L 66 GLN ** L 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 107 GLN ** L 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 154 GLN ** M 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 45 GLN ** Q 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 66 GLN ** R 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 107 GLN ** R 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 195 ASN ** S 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 154 GLN ** S 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 121 ASN ** U 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 107 GLN V 111 GLN ** V 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 45 GLN ** W 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 105 GLN X 107 GLN ** X 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 154 GLN Z 59 GLN ** Z 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 137 ASN 1 173 ASN ** 1 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 42 GLN 2 45 GLN 2 110 GLN ** 2 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 66 GLN ** 3 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 107 GLN 3 140 GLN ** 3 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 154 GLN ** 4 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 59 GLN ** 5 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 59 GLN ** 6 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 42 GLN ** 8 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 107 GLN ** 9 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 154 GLN ** a 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 59 GLN ** b 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 45 GLN ** d 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 137 ASN d 140 GLN ** d 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 117 ASN ** e 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 107 GLN ** f 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 154 GLN ** g 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 16 ASN h 59 GLN ** h 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 196 GLN ** j 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 117 ASN ** k 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 149 ASN ** l 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 107 GLN ** l 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 154 GLN n 37 GLN ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 45 GLN ** p 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 137 ASN ** p 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 153 GLN ** p 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 140 GLN q 149 ASN ** r 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 85 ASN r 107 GLN ** r 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 154 GLN t 59 GLN ** t 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 31 GLN ** u 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 196 GLN ** v 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 37 GLN ** w 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 140 GLN x 42 GLN ** x 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 154 GLN ** y 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 37 GLN z 59 GLN ** z 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 149 ASN ** AB 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 66 GLN ** AD 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 105 GLN ** AD 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 154 GLN ** AF 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 37 GLN AF 59 GLN ** AF 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 63 GLN ** 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 153 GLN ** AF 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 196 GLN ** AH 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AH 149 ASN ** AH 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 42 GLN ** AI 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 66 GLN ** AJ 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 107 GLN ** AJ 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 154 GLN AK 199 GLN AL 59 GLN ** AL 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 45 GLN ** AO 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 107 GLN ** AP 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AQ 154 GLN ** AQ 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 37 GLN AR 59 GLN ** AR 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 196 GLN ** AT 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AT 149 ASN ** AT 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 81 ASN ** AU 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 85 ASN AV 107 GLN ** AV 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 117 ASN AW 154 GLN AW 173 ASN ** AX 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 59 GLN ** AX 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 107 GLN ** AY 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 45 GLN ** A0 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 66 GLN ** A1 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 109 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5584 moved from start: 0.7638 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 149055 Z= 0.248 Angle : 0.864 14.675 200100 Z= 0.449 Chirality : 0.041 0.354 23205 Planarity : 0.005 0.079 26775 Dihedral : 7.439 172.995 20809 Min Nonbonded Distance : 2.092 Molprobity Statistics. All-atom Clashscore : 27.88 Ramachandran Plot: Outliers : 0.24 % Allowed : 1.16 % Favored : 98.60 % Rotamer: Outliers : 4.90 % Allowed : 25.36 % Favored : 69.74 % 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: 19110 helix: 2.43 (0.03), residues: 17760 sheet: None (None), residues: 0 loop : -1.21 (0.16), residues: 1350 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP h 71 PHE 0.037 0.002 PHE H 191 TYR 0.013 0.002 TYRAW 104 ARG 0.014 0.001 ARGAX 120 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38220 Ramachandran restraints generated. 19110 Oldfield, 0 Emsley, 19110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38220 Ramachandran restraints generated. 19110 Oldfield, 0 Emsley, 19110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 6862 residues out of total 15075 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 739 poor density : 6123 time to evaluate : 13.282 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: A 35 ASP cc_start: 0.4785 (m-30) cc_final: 0.4409 (m-30) REVERT: A 112 ARG cc_start: 0.4567 (OUTLIER) cc_final: 0.4252 (mmp-170) REVERT: D 136 LYS cc_start: 0.6311 (tptt) cc_final: 0.5450 (tptt) REVERT: G 36 MET cc_start: 0.4474 (ptt) cc_final: 0.4180 (ptt) REVERT: G 176 LEU cc_start: 0.5390 (OUTLIER) cc_final: 0.5143 (tp) REVERT: G 178 MET cc_start: 0.5344 (mpp) cc_final: 0.4921 (mpp) REVERT: I 16 ASN cc_start: 0.5866 (t0) cc_final: 0.5125 (t0) REVERT: I 129 ILE cc_start: 0.7784 (mt) cc_final: 0.7288 (mt) REVERT: J 27 LYS cc_start: 0.5539 (mtpt) cc_final: 0.4856 (mtpt) REVERT: J 33 VAL cc_start: 0.7117 (t) cc_final: 0.6780 (p) REVERT: J 140 GLN cc_start: 0.5479 (OUTLIER) cc_final: 0.4783 (mt0) REVERT: N 49 ARG cc_start: 0.5869 (tpt90) cc_final: 0.4605 (mmm-85) REVERT: N 188 LEU cc_start: 0.6839 (mt) cc_final: 0.6219 (mt) REVERT: O 120 ARG cc_start: 0.4362 (ptm160) cc_final: 0.4058 (mtp-110) REVERT: O 200 LEU cc_start: 0.6421 (mt) cc_final: 0.6171 (mt) REVERT: P 18 LEU cc_start: 0.7256 (pp) cc_final: 0.7023 (pp) REVERT: P 135 LYS cc_start: 0.6763 (tppp) cc_final: 0.6460 (tppp) REVERT: S 114 MET cc_start: 0.6005 (ttp) cc_final: 0.5770 (ttm) REVERT: T 134 THR cc_start: 0.7067 (p) cc_final: 0.6600 (p) REVERT: U 137 ASN cc_start: 0.6439 (p0) cc_final: 0.6183 (p0) REVERT: Z 37 GLN cc_start: 0.5880 (mm-40) cc_final: 0.5617 (mm-40) REVERT: Z 131 GLU cc_start: 0.4532 (tt0) cc_final: 0.3795 (tt0) REVERT: Z 171 MET cc_start: 0.5697 (mmm) cc_final: 0.5487 (mmp) REVERT: 0 135 LYS cc_start: 0.6474 (tppt) cc_final: 0.6194 (tppt) REVERT: 1 27 LYS cc_start: 0.5833 (mtpt) cc_final: 0.5116 (mtpt) REVERT: 1 50 THR cc_start: 0.6495 (p) cc_final: 0.6164 (p) REVERT: 1 58 GLU cc_start: 0.4770 (pt0) cc_final: 0.4081 (pt0) REVERT: 1 135 LYS cc_start: 0.6748 (tppp) cc_final: 0.6429 (tppp) REVERT: 1 213 LEU cc_start: 0.5873 (pp) cc_final: 0.5627 (pp) REVERT: 5 35 ASP cc_start: 0.6713 (m-30) cc_final: 0.6359 (m-30) REVERT: 6 36 MET cc_start: 0.6230 (tmm) cc_final: 0.5884 (tmm) REVERT: 6 165 THR cc_start: 0.7202 (p) cc_final: 0.6934 (p) REVERT: a 17 ASP cc_start: 0.5799 (m-30) cc_final: 0.4864 (m-30) REVERT: a 43 LEU cc_start: 0.5913 (tt) cc_final: 0.5675 (tp) REVERT: b 17 ASP cc_start: 0.5632 (p0) cc_final: 0.4922 (p0) REVERT: b 134 THR cc_start: 0.6678 (p) cc_final: 0.6431 (p) REVERT: c 129 ILE cc_start: 0.7311 (mt) cc_final: 0.6466 (mt) REVERT: d 35 ASP cc_start: 0.5696 (m-30) cc_final: 0.5481 (m-30) REVERT: e 81 ASN cc_start: 0.6363 (p0) cc_final: 0.6087 (p0) REVERT: e 118 LEU cc_start: 0.5590 (mt) cc_final: 0.5290 (mt) REVERT: f 73 ASP cc_start: 0.4511 (m-30) cc_final: 0.4275 (m-30) REVERT: g 98 THR cc_start: 0.5935 (p) cc_final: 0.5721 (t) REVERT: i 72 GLU cc_start: 0.5546 (OUTLIER) cc_final: 0.5211 (mt-10) REVERT: j 33 VAL cc_start: 0.7381 (t) cc_final: 0.6888 (t) REVERT: k 129 ILE cc_start: 0.7468 (mm) cc_final: 0.7153 (mm) REVERT: k 174 LYS cc_start: 0.6208 (tptp) cc_final: 0.5440 (tptp) REVERT: o 129 ILE cc_start: 0.7484 (mt) cc_final: 0.6994 (mt) REVERT: o 155 THR cc_start: 0.6993 (p) cc_final: 0.6763 (p) REVERT: s 16 ASN cc_start: 0.6813 (t0) cc_final: 0.6589 (t0) REVERT: s 176 LEU cc_start: 0.5294 (OUTLIER) cc_final: 0.4908 (tp) REVERT: s 178 MET cc_start: 0.6129 (mpp) cc_final: 0.5777 (mpp) REVERT: t 17 ASP cc_start: 0.5876 (p0) cc_final: 0.5343 (p0) REVERT: t 97 LEU cc_start: 0.6591 (mt) cc_final: 0.6203 (mm) REVERT: u 36 MET cc_start: 0.6920 (tmm) cc_final: 0.6679 (tmm) REVERT: u 171 MET cc_start: 0.5542 (mmm) cc_final: 0.4210 (mmm) REVERT: v 213 LEU cc_start: 0.6097 (pp) cc_final: 0.5869 (pp) REVERT: y 43 LEU cc_start: 0.5931 (tt) cc_final: 0.5703 (tp) REVERT: y 178 MET cc_start: 0.5849 (mpp) cc_final: 0.5590 (mpp) REVERT: z 34 ILE cc_start: 0.7326 (mt) cc_final: 0.6879 (mt) REVERT: AA 117 ASN cc_start: 0.5111 (t0) cc_final: 0.4892 (t0) REVERT: AA 118 LEU cc_start: 0.6130 (mt) cc_final: 0.5913 (mt) REVERT: AE 88 ARG cc_start: 0.3271 (OUTLIER) cc_final: 0.2661 (tpt90) REVERT: AG 137 ASN cc_start: 0.6456 (p0) cc_final: 0.5792 (p0) REVERT: AJ 138 MET cc_start: 0.1913 (ptp) cc_final: 0.1679 (ptp) REVERT: AK 114 MET cc_start: 0.5493 (ttp) cc_final: 0.5233 (ttp) REVERT: AK 176 LEU cc_start: 0.5471 (OUTLIER) cc_final: 0.5239 (tp) REVERT: AM 135 LYS cc_start: 0.6412 (tppt) cc_final: 0.6204 (tppt) REVERT: AR 14 ASN cc_start: 0.6810 (t0) cc_final: 0.6591 (t0) REVERT: AS 36 MET cc_start: 0.6514 (tmm) cc_final: 0.6036 (tmm) REVERT: AS 178 MET cc_start: 0.5107 (mmm) cc_final: 0.4804 (tpp) REVERT: AU 139 LEU cc_start: 0.5539 (tt) cc_final: 0.5327 (tt) REVERT: AU 197 PHE cc_start: 0.4031 (t80) cc_final: 0.3813 (t80) REVERT: AW 113 THR cc_start: 0.6664 (p) cc_final: 0.6344 (p) REVERT: AW 178 MET cc_start: 0.5508 (mpp) cc_final: 0.5207 (mpp) REVERT: AX 125 LEU cc_start: 0.7130 (mt) cc_final: 0.6788 (mt) REVERT: AX 136 LYS cc_start: 0.7601 (OUTLIER) cc_final: 0.7150 (ptmm) REVERT: AX 138 MET cc_start: 0.6742 (OUTLIER) cc_final: 0.5977 (ttt) REVERT: AY 118 LEU cc_start: 0.6678 (mt) cc_final: 0.6418 (mt) REVERT: AZ 27 LYS cc_start: 0.5644 (mtpt) cc_final: 0.5080 (mtpt) REVERT: AZ 140 GLN cc_start: 0.5639 (OUTLIER) cc_final: 0.4925 (mt0) REVERT: AZ 174 LYS cc_start: 0.6635 (mtpt) cc_final: 0.6334 (mtmt) REVERT: AZ 213 LEU cc_start: 0.5285 (pp) cc_final: 0.5057 (pp) REVERT: A1 73 ASP cc_start: 0.4324 (m-30) cc_final: 0.4060 (m-30) outliers start: 739 outliers final: 446 residues processed: 6464 average time/residue: 1.2579 time to fit residues: 13938.4578 Evaluate side-chains 5720 residues out of total 15075 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 456 poor density : 5264 time to evaluate : 13.044 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 112 ARG Chi-restraints excluded: chain A residue 118 LEU Chi-restraints excluded: chain A residue 199 GLN Chi-restraints excluded: chain B residue 5 ASP Chi-restraints excluded: chain B residue 15 LEU Chi-restraints excluded: chain B residue 85 ASN Chi-restraints excluded: chain B residue 155 THR Chi-restraints excluded: chain B residue 197 PHE Chi-restraints excluded: chain B residue 213 LEU Chi-restraints excluded: chain D residue 43 LEU Chi-restraints excluded: chain D residue 61 LEU Chi-restraints excluded: chain D residue 85 ASN Chi-restraints excluded: chain D residue 163 SER Chi-restraints excluded: chain D residue 171 MET Chi-restraints excluded: chain C residue 45 GLN Chi-restraints excluded: chain C residue 155 THR Chi-restraints excluded: chain C residue 197 PHE Chi-restraints excluded: chain C residue 206 VAL Chi-restraints excluded: chain E residue 33 VAL Chi-restraints excluded: chain E residue 58 GLU Chi-restraints excluded: chain E residue 117 ASN Chi-restraints excluded: chain E residue 142 ARG Chi-restraints excluded: chain F residue 33 VAL Chi-restraints excluded: chain F residue 40 LEU Chi-restraints excluded: chain F residue 47 VAL Chi-restraints excluded: chain F residue 53 GLU Chi-restraints excluded: chain F residue 206 VAL Chi-restraints excluded: chain G residue 10 VAL Chi-restraints excluded: chain G residue 118 LEU Chi-restraints excluded: chain G residue 125 LEU Chi-restraints excluded: chain G residue 151 GLU Chi-restraints excluded: chain G residue 152 LEU Chi-restraints excluded: chain G residue 176 LEU Chi-restraints excluded: chain H residue 5 ASP Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain H residue 59 GLN Chi-restraints excluded: chain H residue 155 THR Chi-restraints excluded: chain H residue 162 SER Chi-restraints excluded: chain H residue 213 LEU Chi-restraints excluded: chain I residue 50 THR Chi-restraints excluded: chain I residue 85 ASN Chi-restraints excluded: chain I residue 128 LYS Chi-restraints excluded: chain I residue 130 SER Chi-restraints excluded: chain I residue 155 THR Chi-restraints excluded: chain I residue 197 PHE Chi-restraints excluded: chain J residue 85 ASN Chi-restraints excluded: chain J residue 108 LEU Chi-restraints excluded: chain J residue 129 ILE Chi-restraints excluded: chain J residue 140 GLN Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain J residue 183 GLN Chi-restraints excluded: chain J residue 197 PHE Chi-restraints excluded: chain J residue 206 VAL Chi-restraints excluded: chain K residue 33 VAL Chi-restraints excluded: chain K residue 117 ASN Chi-restraints excluded: chain L residue 42 GLN Chi-restraints excluded: chain L residue 47 VAL Chi-restraints excluded: chain L residue 108 LEU Chi-restraints excluded: chain L residue 201 GLU Chi-restraints excluded: chain L residue 206 VAL Chi-restraints excluded: chain M residue 10 VAL Chi-restraints excluded: chain M residue 14 ASN Chi-restraints excluded: chain M residue 118 LEU Chi-restraints excluded: chain M residue 125 LEU Chi-restraints excluded: chain M residue 156 LEU Chi-restraints excluded: chain M residue 168 PHE Chi-restraints excluded: chain N residue 5 ASP Chi-restraints excluded: chain N residue 85 ASN Chi-restraints excluded: chain N residue 136 LYS Chi-restraints excluded: chain N residue 152 LEU Chi-restraints excluded: chain N residue 155 THR Chi-restraints excluded: chain N residue 162 SER Chi-restraints excluded: chain O residue 85 ASN Chi-restraints excluded: chain O residue 128 LYS Chi-restraints excluded: chain P residue 44 ARG Chi-restraints excluded: chain P residue 91 LEU Chi-restraints excluded: chain P residue 108 LEU Chi-restraints excluded: chain P residue 129 ILE Chi-restraints excluded: chain P residue 197 PHE Chi-restraints excluded: chain Q residue 58 GLU Chi-restraints excluded: chain Q residue 61 LEU Chi-restraints excluded: chain Q residue 117 ASN Chi-restraints excluded: chain R residue 47 VAL Chi-restraints excluded: chain R residue 108 LEU Chi-restraints excluded: chain R residue 201 GLU Chi-restraints excluded: chain R residue 206 VAL Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 112 ARG Chi-restraints excluded: chain S residue 125 LEU Chi-restraints excluded: chain T residue 5 ASP Chi-restraints excluded: chain T residue 27 LYS Chi-restraints excluded: chain T residue 56 ARG Chi-restraints excluded: chain T residue 136 LYS Chi-restraints excluded: chain T residue 152 LEU Chi-restraints excluded: chain T residue 155 THR Chi-restraints excluded: chain T residue 172 GLU Chi-restraints excluded: chain U residue 43 LEU Chi-restraints excluded: chain U residue 85 ASN Chi-restraints excluded: chain U residue 128 LYS Chi-restraints excluded: chain U residue 193 ILE Chi-restraints excluded: chain V residue 23 GLU Chi-restraints excluded: chain V residue 85 ASN Chi-restraints excluded: chain V residue 91 LEU Chi-restraints excluded: chain V residue 95 LYS Chi-restraints excluded: chain V residue 108 LEU Chi-restraints excluded: chain V residue 129 ILE Chi-restraints excluded: chain V residue 197 PHE Chi-restraints excluded: chain W residue 58 GLU Chi-restraints excluded: chain W residue 117 ASN Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 43 LEU Chi-restraints excluded: chain X residue 47 VAL Chi-restraints excluded: chain X residue 53 GLU Chi-restraints excluded: chain X residue 201 GLU Chi-restraints excluded: chain X residue 206 VAL Chi-restraints excluded: chain Y residue 10 VAL Chi-restraints excluded: chain Y residue 19 VAL Chi-restraints excluded: chain Y residue 112 ARG Chi-restraints excluded: chain Y residue 118 LEU Chi-restraints excluded: chain Y residue 156 LEU Chi-restraints excluded: chain Z residue 5 ASP Chi-restraints excluded: chain Z residue 59 GLN Chi-restraints excluded: chain Z residue 155 THR Chi-restraints excluded: chain Z residue 172 GLU Chi-restraints excluded: chain 0 residue 85 ASN Chi-restraints excluded: chain 0 residue 115 SER Chi-restraints excluded: chain 0 residue 128 LYS Chi-restraints excluded: chain 0 residue 130 SER Chi-restraints excluded: chain 0 residue 155 THR Chi-restraints excluded: chain 0 residue 197 PHE Chi-restraints excluded: chain 1 residue 70 LYS Chi-restraints excluded: chain 1 residue 108 LEU Chi-restraints excluded: chain 1 residue 118 LEU Chi-restraints excluded: chain 1 residue 129 ILE Chi-restraints excluded: chain 1 residue 155 THR Chi-restraints excluded: chain 1 residue 183 GLN Chi-restraints excluded: chain 1 residue 197 PHE Chi-restraints excluded: chain 2 residue 58 GLU Chi-restraints excluded: chain 2 residue 134 THR Chi-restraints excluded: chain 2 residue 142 ARG Chi-restraints excluded: chain 2 residue 172 GLU Chi-restraints excluded: chain 3 residue 108 LEU Chi-restraints excluded: chain 3 residue 131 GLU Chi-restraints excluded: chain 3 residue 206 VAL Chi-restraints excluded: chain 4 residue 118 LEU Chi-restraints excluded: chain 4 residue 168 PHE Chi-restraints excluded: chain 5 residue 5 ASP Chi-restraints excluded: chain 5 residue 18 LEU Chi-restraints excluded: chain 5 residue 19 VAL Chi-restraints excluded: chain 5 residue 29 LEU Chi-restraints excluded: chain 5 residue 59 GLN Chi-restraints excluded: chain 5 residue 85 ASN Chi-restraints excluded: chain 5 residue 117 ASN Chi-restraints excluded: chain 5 residue 136 LYS Chi-restraints excluded: chain 5 residue 155 THR Chi-restraints excluded: chain 5 residue 172 GLU Chi-restraints excluded: chain 5 residue 213 LEU Chi-restraints excluded: chain 6 residue 61 LEU Chi-restraints excluded: chain 6 residue 105 GLN Chi-restraints excluded: chain 6 residue 128 LYS Chi-restraints excluded: chain 6 residue 163 SER Chi-restraints excluded: chain 7 residue 5 ASP Chi-restraints excluded: chain 7 residue 85 ASN Chi-restraints excluded: chain 7 residue 95 LYS Chi-restraints excluded: chain 7 residue 130 SER Chi-restraints excluded: chain 7 residue 197 PHE Chi-restraints excluded: chain 8 residue 33 VAL Chi-restraints excluded: chain 8 residue 58 GLU Chi-restraints excluded: chain 8 residue 117 ASN Chi-restraints excluded: chain 9 residue 47 VAL Chi-restraints excluded: chain 9 residue 108 LEU Chi-restraints excluded: chain 9 residue 206 VAL Chi-restraints excluded: chain a residue 10 VAL Chi-restraints excluded: chain a residue 118 LEU Chi-restraints excluded: chain a residue 168 PHE Chi-restraints excluded: chain b residue 5 ASP Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 120 ARG Chi-restraints excluded: chain b residue 136 LYS Chi-restraints excluded: chain b residue 138 MET Chi-restraints excluded: chain b residue 155 THR Chi-restraints excluded: chain c residue 85 ASN Chi-restraints excluded: chain c residue 105 GLN Chi-restraints excluded: chain c residue 128 LYS Chi-restraints excluded: chain d residue 85 ASN Chi-restraints excluded: chain d residue 108 LEU Chi-restraints excluded: chain d residue 117 ASN Chi-restraints excluded: chain d residue 172 GLU Chi-restraints excluded: chain d residue 197 PHE Chi-restraints excluded: chain e residue 117 ASN Chi-restraints excluded: chain f residue 33 VAL Chi-restraints excluded: chain f residue 47 VAL Chi-restraints excluded: chain f residue 206 VAL Chi-restraints excluded: chain g residue 10 VAL Chi-restraints excluded: chain g residue 19 VAL Chi-restraints excluded: chain g residue 112 ARG Chi-restraints excluded: chain h residue 5 ASP Chi-restraints excluded: chain h residue 19 VAL Chi-restraints excluded: chain h residue 140 GLN Chi-restraints excluded: chain h residue 155 THR Chi-restraints excluded: chain h residue 162 SER Chi-restraints excluded: chain h residue 172 GLU Chi-restraints excluded: chain h residue 213 LEU Chi-restraints excluded: chain i residue 28 VAL Chi-restraints excluded: chain i residue 43 LEU Chi-restraints excluded: chain i residue 72 GLU Chi-restraints excluded: chain i residue 85 ASN Chi-restraints excluded: chain i residue 94 LYS Chi-restraints excluded: chain i residue 104 TYR Chi-restraints excluded: chain i residue 113 THR Chi-restraints excluded: chain i residue 128 LYS Chi-restraints excluded: chain i residue 130 SER Chi-restraints excluded: chain i residue 171 MET Chi-restraints excluded: chain i residue 197 PHE Chi-restraints excluded: chain j residue 27 LYS Chi-restraints excluded: chain j residue 85 ASN Chi-restraints excluded: chain j residue 108 LEU Chi-restraints excluded: chain j residue 172 GLU Chi-restraints excluded: chain j residue 197 PHE Chi-restraints excluded: chain k residue 58 GLU Chi-restraints excluded: chain k residue 117 ASN Chi-restraints excluded: chain l residue 47 VAL Chi-restraints excluded: chain l residue 53 GLU Chi-restraints excluded: chain l residue 108 LEU Chi-restraints excluded: chain l residue 131 GLU Chi-restraints excluded: chain l residue 206 VAL Chi-restraints excluded: chain m residue 19 VAL Chi-restraints excluded: chain n residue 5 ASP Chi-restraints excluded: chain n residue 23 GLU Chi-restraints excluded: chain n residue 29 LEU Chi-restraints excluded: chain n residue 85 ASN Chi-restraints excluded: chain n residue 94 LYS Chi-restraints excluded: chain n residue 96 SER Chi-restraints excluded: chain n residue 136 LYS Chi-restraints excluded: chain n residue 152 LEU Chi-restraints excluded: chain n residue 155 THR Chi-restraints excluded: chain n residue 213 LEU Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 61 LEU Chi-restraints excluded: chain o residue 72 GLU Chi-restraints excluded: chain o residue 85 ASN Chi-restraints excluded: chain o residue 130 SER Chi-restraints excluded: chain o residue 163 SER Chi-restraints excluded: chain o residue 193 ILE Chi-restraints excluded: chain o residue 197 PHE Chi-restraints excluded: chain p residue 85 ASN Chi-restraints excluded: chain p residue 108 LEU Chi-restraints excluded: chain p residue 129 ILE Chi-restraints excluded: chain p residue 140 GLN Chi-restraints excluded: chain p residue 197 PHE Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 47 VAL Chi-restraints excluded: chain r residue 131 GLU Chi-restraints excluded: chain r residue 201 GLU Chi-restraints excluded: chain r residue 206 VAL Chi-restraints excluded: chain s residue 176 LEU Chi-restraints excluded: chain t residue 5 ASP Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 18 LEU Chi-restraints excluded: chain t residue 19 VAL Chi-restraints excluded: chain t residue 29 LEU Chi-restraints excluded: chain t residue 85 ASN Chi-restraints excluded: chain t residue 96 SER Chi-restraints excluded: chain t residue 117 ASN Chi-restraints excluded: chain t residue 152 LEU Chi-restraints excluded: chain t residue 155 THR Chi-restraints excluded: chain t residue 162 SER Chi-restraints excluded: chain t residue 197 PHE Chi-restraints excluded: chain t residue 213 LEU Chi-restraints excluded: chain u residue 61 LEU Chi-restraints excluded: chain u residue 85 ASN Chi-restraints excluded: chain u residue 128 LYS Chi-restraints excluded: chain u residue 130 SER Chi-restraints excluded: chain u residue 163 SER Chi-restraints excluded: chain u residue 196 GLN Chi-restraints excluded: chain v residue 117 ASN Chi-restraints excluded: chain v residue 172 GLU Chi-restraints excluded: chain v residue 197 PHE Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 58 GLU Chi-restraints excluded: chain w residue 61 LEU Chi-restraints excluded: chain w residue 117 ASN Chi-restraints excluded: chain x residue 40 LEU Chi-restraints excluded: chain x residue 42 GLN Chi-restraints excluded: chain x residue 47 VAL Chi-restraints excluded: chain x residue 108 LEU Chi-restraints excluded: chain y residue 10 VAL Chi-restraints excluded: chain y residue 20 SER Chi-restraints excluded: chain y residue 156 LEU Chi-restraints excluded: chain z residue 4 PHE Chi-restraints excluded: chain z residue 5 ASP Chi-restraints excluded: chain z residue 18 LEU Chi-restraints excluded: chain z residue 23 GLU Chi-restraints excluded: chain z residue 59 GLN Chi-restraints excluded: chain z residue 117 ASN Chi-restraints excluded: chain z residue 152 LEU Chi-restraints excluded: chain z residue 155 THR Chi-restraints excluded: chain z residue 162 SER Chi-restraints excluded: chain z residue 197 PHE Chi-restraints excluded: chain AA residue 43 LEU Chi-restraints excluded: chain AA residue 50 THR Chi-restraints excluded: chain AA residue 61 LEU Chi-restraints excluded: chain AA residue 85 ASN Chi-restraints excluded: chain AA residue 128 LYS Chi-restraints excluded: chain AA residue 193 ILE Chi-restraints excluded: chain AB residue 27 LYS Chi-restraints excluded: chain AB residue 85 ASN Chi-restraints excluded: chain AB residue 95 LYS Chi-restraints excluded: chain AB residue 117 ASN Chi-restraints excluded: chain AB residue 155 THR Chi-restraints excluded: chain AB residue 197 PHE Chi-restraints excluded: chain AC residue 117 ASN Chi-restraints excluded: chain AC residue 134 THR Chi-restraints excluded: chain AD residue 33 VAL Chi-restraints excluded: chain AD residue 40 LEU Chi-restraints excluded: chain AD residue 47 VAL Chi-restraints excluded: chain AD residue 116 GLU Chi-restraints excluded: chain AD residue 201 GLU Chi-restraints excluded: chain AE residue 10 VAL Chi-restraints excluded: chain AE residue 88 ARG Chi-restraints excluded: chain AF residue 5 ASP Chi-restraints excluded: chain AF residue 29 LEU Chi-restraints excluded: chain AF residue 85 ASN Chi-restraints excluded: chain AF residue 96 SER Chi-restraints excluded: chain AF residue 117 ASN Chi-restraints excluded: chain AF residue 136 LYS Chi-restraints excluded: chain AF residue 155 THR Chi-restraints excluded: chain AF residue 162 SER Chi-restraints excluded: chain AF residue 213 LEU Chi-restraints excluded: chain AG residue 20 SER Chi-restraints excluded: chain AG residue 85 ASN Chi-restraints excluded: chain AG residue 128 LYS Chi-restraints excluded: chain AG residue 130 SER Chi-restraints excluded: chain AG residue 196 GLN Chi-restraints excluded: chain AG residue 197 PHE Chi-restraints excluded: chain AH residue 27 LYS Chi-restraints excluded: chain AH residue 45 GLN Chi-restraints excluded: chain AH residue 85 ASN Chi-restraints excluded: chain AH residue 96 SER Chi-restraints excluded: chain AH residue 108 LEU Chi-restraints excluded: chain AH residue 133 LYS Chi-restraints excluded: chain AH residue 155 THR Chi-restraints excluded: chain AH residue 172 GLU Chi-restraints excluded: chain AH residue 197 PHE Chi-restraints excluded: chain AI residue 117 ASN Chi-restraints excluded: chain AI residue 134 THR Chi-restraints excluded: chain AI residue 142 ARG Chi-restraints excluded: chain AJ residue 47 VAL Chi-restraints excluded: chain AJ residue 206 VAL Chi-restraints excluded: chain AK residue 41 VAL Chi-restraints excluded: chain AK residue 55 LYS Chi-restraints excluded: chain AK residue 118 LEU Chi-restraints excluded: chain AK residue 125 LEU Chi-restraints excluded: chain AK residue 152 LEU Chi-restraints excluded: chain AK residue 156 LEU Chi-restraints excluded: chain AK residue 176 LEU Chi-restraints excluded: chain AK residue 199 GLN Chi-restraints excluded: chain AL residue 4 PHE Chi-restraints excluded: chain AL residue 5 ASP Chi-restraints excluded: chain AL residue 85 ASN Chi-restraints excluded: chain AL residue 136 LYS Chi-restraints excluded: chain AL residue 138 MET Chi-restraints excluded: chain AL residue 155 THR Chi-restraints excluded: chain AL residue 162 SER Chi-restraints excluded: chain AL residue 213 LEU Chi-restraints excluded: chain AM residue 50 THR Chi-restraints excluded: chain AM residue 85 ASN Chi-restraints excluded: chain AM residue 128 LYS Chi-restraints excluded: chain AM residue 163 SER Chi-restraints excluded: chain AM residue 169 GLU Chi-restraints excluded: chain AM residue 191 PHE Chi-restraints excluded: chain AM residue 197 PHE Chi-restraints excluded: chain AN residue 85 ASN Chi-restraints excluded: chain AN residue 129 ILE Chi-restraints excluded: chain AN residue 183 GLN Chi-restraints excluded: chain AN residue 197 PHE Chi-restraints excluded: chain AO residue 33 VAL Chi-restraints excluded: chain AO residue 117 ASN Chi-restraints excluded: chain AP residue 33 VAL Chi-restraints excluded: chain AP residue 47 VAL Chi-restraints excluded: chain AP residue 57 THR Chi-restraints excluded: chain AP residue 108 LEU Chi-restraints excluded: chain AP residue 128 LYS Chi-restraints excluded: chain AP residue 206 VAL Chi-restraints excluded: chain AQ residue 118 LEU Chi-restraints excluded: chain AQ residue 125 LEU Chi-restraints excluded: chain AQ residue 176 LEU Chi-restraints excluded: chain AQ residue 182 SER Chi-restraints excluded: chain AR residue 5 ASP Chi-restraints excluded: chain AR residue 117 ASN Chi-restraints excluded: chain AR residue 136 LYS Chi-restraints excluded: chain AR residue 152 LEU Chi-restraints excluded: chain AR residue 155 THR Chi-restraints excluded: chain AR residue 161 THR Chi-restraints excluded: chain AR residue 197 PHE Chi-restraints excluded: chain AS residue 23 GLU Chi-restraints excluded: chain AS residue 59 GLN Chi-restraints excluded: chain AS residue 61 LEU Chi-restraints excluded: chain AS residue 85 ASN Chi-restraints excluded: chain AS residue 93 ARG Chi-restraints excluded: chain AS residue 104 TYR Chi-restraints excluded: chain AS residue 128 LYS Chi-restraints excluded: chain AS residue 130 SER Chi-restraints excluded: chain AS residue 163 SER Chi-restraints excluded: chain AS residue 196 GLN Chi-restraints excluded: chain AT residue 6 ARG Chi-restraints excluded: chain AT residue 51 ILE Chi-restraints excluded: chain AT residue 85 ASN Chi-restraints excluded: chain AT residue 96 SER Chi-restraints excluded: chain AT residue 108 LEU Chi-restraints excluded: chain AT residue 117 ASN Chi-restraints excluded: chain AT residue 130 SER Chi-restraints excluded: chain AT residue 136 LYS Chi-restraints excluded: chain AT residue 197 PHE Chi-restraints excluded: chain AU residue 33 VAL Chi-restraints excluded: chain AU residue 117 ASN Chi-restraints excluded: chain AU residue 142 ARG Chi-restraints excluded: chain AU residue 193 ILE Chi-restraints excluded: chain AV residue 40 LEU Chi-restraints excluded: chain AV residue 47 VAL Chi-restraints excluded: chain AV residue 108 LEU Chi-restraints excluded: chain AV residue 201 GLU Chi-restraints excluded: chain AW residue 10 VAL Chi-restraints excluded: chain AW residue 112 ARG Chi-restraints excluded: chain AW residue 118 LEU Chi-restraints excluded: chain AW residue 182 SER Chi-restraints excluded: chain AX residue 5 ASP Chi-restraints excluded: chain AX residue 10 VAL Chi-restraints excluded: chain AX residue 59 GLN Chi-restraints excluded: chain AX residue 94 LYS Chi-restraints excluded: chain AX residue 136 LYS Chi-restraints excluded: chain AX residue 138 MET Chi-restraints excluded: chain AX residue 155 THR Chi-restraints excluded: chain AX residue 213 LEU Chi-restraints excluded: chain AY residue 43 LEU Chi-restraints excluded: chain AY residue 50 THR Chi-restraints excluded: chain AY residue 72 GLU Chi-restraints excluded: chain AY residue 85 ASN Chi-restraints excluded: chain AY residue 128 LYS Chi-restraints excluded: chain AZ residue 85 ASN Chi-restraints excluded: chain AZ residue 117 ASN Chi-restraints excluded: chain AZ residue 129 ILE Chi-restraints excluded: chain AZ residue 140 GLN Chi-restraints excluded: chain AZ residue 197 PHE Chi-restraints excluded: chain A0 residue 36 MET Chi-restraints excluded: chain A0 residue 58 GLU Chi-restraints excluded: chain A0 residue 61 LEU Chi-restraints excluded: chain A0 residue 117 ASN Chi-restraints excluded: chain A0 residue 134 THR Chi-restraints excluded: chain A0 residue 142 ARG Chi-restraints excluded: chain A1 residue 33 VAL Chi-restraints excluded: chain A1 residue 47 VAL Chi-restraints excluded: chain A1 residue 108 LEU Chi-restraints excluded: chain A1 residue 201 GLU Chi-restraints excluded: chain A1 residue 206 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1890 random chunks: chunk 1698 optimal weight: 0.9990 chunk 1292 optimal weight: 6.9990 chunk 892 optimal weight: 5.9990 chunk 190 optimal weight: 3.9990 chunk 820 optimal weight: 4.9990 chunk 1154 optimal weight: 7.9990 chunk 1725 optimal weight: 1.9990 chunk 1826 optimal weight: 5.9990 chunk 901 optimal weight: 5.9990 chunk 1635 optimal weight: 6.9990 chunk 492 optimal weight: 8.9990 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 37 GLN ** D 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 173 ASN C 45 GLN ** C 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 45 GLN ** E 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 117 ASN ** E 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 199 GLN ** F 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 154 GLN ** G 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 37 GLN I 59 GLN ** I 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 45 GLN ** J 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 173 ASN ** J 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 45 GLN ** K 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 183 GLN ** L 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 195 ASN ** M 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 42 GLN ** M 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 37 GLN ** O 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 121 ASN ** 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 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 42 GLN ** S 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 42 GLN U 31 GLN ** U 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 45 GLN ** V 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 66 GLN ** X 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 195 ASN Y 42 GLN ** Y 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 37 GLN ** 0 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 66 GLN ** 2 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 153 GLN 2 183 GLN ** 3 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 196 GLN ** 4 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 37 GLN ** 6 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 137 ASN ** 7 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 45 GLN ** 8 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 183 GLN 8 199 GLN ** 9 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 59 GLN ** c 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 62 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 45 GLN e 117 ASN ** e 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 37 GLN ** f 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 42 GLN ** g 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 154 GLN ** g 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 62 ASN ** i 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 45 GLN k 107 GLN ** k 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 199 GLN ** l 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 196 GLN ** m 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 14 ASN ** p 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 137 ASN ** p 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 45 GLN ** q 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 195 ASN ** s 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 37 GLN ** u 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 183 GLN ** x 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 107 GLN ** x 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 153 GLN ** y 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 31 GLN ** AC 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 121 ASN ** AD 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 42 GLN ** AE 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 154 GLN ** AF 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 173 ASN ** AF 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AH 45 GLN ** AH 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AH 173 ASN ** AH 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 42 GLN AI 110 GLN ** AI 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 42 GLN ** AK 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 154 GLN ** AK 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 85 ASN ** AL 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 37 GLN ** AM 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AN 45 GLN ** AN 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AQ 42 GLN ** AQ 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AQ 154 GLN ** AQ 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 37 GLN ** AS 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 195 ASN ** AW 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 154 GLN AW 173 ASN ** AW 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 45 GLN ** AZ 59 GLN ** 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 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 153 GLN ** AZ 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 153 GLN A0 195 ASN ** A1 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 76 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5719 moved from start: 0.8473 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.073 149055 Z= 0.290 Angle : 0.858 14.727 200100 Z= 0.450 Chirality : 0.041 0.442 23205 Planarity : 0.005 0.095 26775 Dihedral : 7.250 179.051 20809 Min Nonbonded Distance : 2.103 Molprobity Statistics. All-atom Clashscore : 31.21 Ramachandran Plot: Outliers : 0.24 % Allowed : 1.06 % Favored : 98.71 % Rotamer: Outliers : 5.92 % Allowed : 26.74 % Favored : 67.34 % 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: 2.76 (0.05), residues: 19110 helix: 2.05 (0.03), residues: 17835 sheet: None (None), residues: 0 loop : -1.24 (0.16), residues: 1275 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP h 71 PHE 0.039 0.002 PHEAC 168 TYR 0.025 0.002 TYRAA 104 ARG 0.015 0.001 ARG N 49 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38220 Ramachandran restraints generated. 19110 Oldfield, 0 Emsley, 19110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38220 Ramachandran restraints generated. 19110 Oldfield, 0 Emsley, 19110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 6536 residues out of total 15075 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 893 poor density : 5643 time to evaluate : 13.181 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 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symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry 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revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 171 MET cc_start: 0.5370 (mmm) cc_final: 0.5006 (mmm) REVERT: D 16 ASN cc_start: 0.5929 (t0) cc_final: 0.5680 (t0) REVERT: D 129 ILE cc_start: 0.7337 (mt) cc_final: 0.6996 (mt) REVERT: D 136 LYS cc_start: 0.6670 (tptt) cc_final: 0.6319 (tptm) REVERT: D 138 MET cc_start: 0.5072 (ppp) cc_final: 0.4316 (ppp) REVERT: C 27 LYS cc_start: 0.5917 (mtpt) cc_final: 0.5578 (mtpp) REVERT: E 95 LYS cc_start: 0.5720 (pttt) cc_final: 0.5489 (pttt) REVERT: G 175 VAL cc_start: 0.6562 (t) cc_final: 0.5436 (t) REVERT: G 176 LEU cc_start: 0.5166 (OUTLIER) cc_final: 0.4903 (tp) REVERT: G 178 MET cc_start: 0.5012 (mpp) cc_final: 0.4593 (mpp) REVERT: H 17 ASP cc_start: 0.5382 (p0) cc_final: 0.4910 (p0) REVERT: H 125 LEU cc_start: 0.6750 (mt) cc_final: 0.6316 (mt) REVERT: I 16 ASN cc_start: 0.6096 (t0) cc_final: 0.5678 (t0) REVERT: J 49 ARG cc_start: 0.6022 (mtm-85) cc_final: 0.5657 (mtm-85) REVERT: M 178 MET cc_start: 0.6214 (mpp) cc_final: 0.5611 (mpp) REVERT: O 16 ASN cc_start: 0.5985 (t0) cc_final: 0.5695 (t0) REVERT: O 24 ASP cc_start: 0.6760 (p0) cc_final: 0.5955 (p0) REVERT: O 178 MET cc_start: 0.5285 (mmm) cc_final: 0.4832 (tpp) REVERT: P 44 ARG cc_start: 0.5291 (OUTLIER) cc_final: 0.4870 (ttp-170) REVERT: R 171 MET cc_start: 0.3369 (ppp) cc_final: 0.3073 (ppp) REVERT: S 17 ASP cc_start: 0.5961 (p0) cc_final: 0.3890 (p0) REVERT: S 88 ARG cc_start: 0.3122 (OUTLIER) cc_final: 0.2713 (tpt90) REVERT: U 178 MET cc_start: 0.5049 (mmm) cc_final: 0.4833 (tpp) REVERT: Y 16 ASN cc_start: 0.7591 (p0) cc_final: 0.7288 (p0) REVERT: Z 27 LYS cc_start: 0.6793 (OUTLIER) cc_final: 0.6204 (mtpp) REVERT: 0 16 ASN cc_start: 0.6127 (t0) cc_final: 0.5836 (t0) REVERT: 0 26 GLU cc_start: 0.5396 (pm20) cc_final: 0.4846 (pm20) REVERT: 0 64 ASP cc_start: 0.4541 (p0) cc_final: 0.3867 (p0) REVERT: 0 129 ILE cc_start: 0.7443 (mt) cc_final: 0.6757 (mt) REVERT: 0 174 LYS cc_start: 0.6188 (ptpp) cc_final: 0.5954 (ptpp) REVERT: 2 97 LEU cc_start: 0.5486 (tt) cc_final: 0.5133 (tt) REVERT: 2 138 MET cc_start: 0.4824 (ppp) cc_final: 0.3885 (mtt) REVERT: 3 36 MET cc_start: 0.6092 (OUTLIER) cc_final: 0.5321 (ptm) REVERT: 3 171 MET cc_start: 0.2663 (ppp) cc_final: 0.2189 (ppp) REVERT: 4 16 ASN cc_start: 0.6637 (t0) cc_final: 0.6385 (t0) REVERT: 4 175 VAL cc_start: 0.6795 (t) cc_final: 0.6458 (t) REVERT: 5 51 ILE cc_start: 0.7009 (mm) cc_final: 0.6457 (mm) REVERT: 5 129 ILE cc_start: 0.6806 (mm) cc_final: 0.6327 (mm) REVERT: 5 171 MET cc_start: 0.6115 (mmp) cc_final: 0.5909 (mmp) REVERT: 6 5 ASP cc_start: 0.5576 (t70) cc_final: 0.5353 (t0) REVERT: 6 64 ASP cc_start: 0.5000 (p0) cc_final: 0.4532 (p0) REVERT: 7 27 LYS cc_start: 0.5915 (mtpt) cc_final: 0.5157 (mtpp) REVERT: 7 172 GLU cc_start: 0.4958 (tt0) cc_final: 0.4716 (tt0) REVERT: 8 138 MET cc_start: 0.4757 (ppp) cc_final: 0.4456 (ppp) REVERT: a 17 ASP cc_start: 0.5647 (m-30) cc_final: 0.5418 (m-30) REVERT: b 14 ASN cc_start: 0.6499 (OUTLIER) cc_final: 0.6211 (t0) REVERT: b 17 ASP cc_start: 0.5632 (p0) cc_final: 0.4696 (p0) REVERT: c 36 MET cc_start: 0.6906 (tmm) cc_final: 0.6596 (tmm) REVERT: d 61 LEU cc_start: 0.6901 (OUTLIER) cc_final: 0.6479 (tt) REVERT: g 85 ASN cc_start: 0.5198 (p0) cc_final: 0.4749 (p0) REVERT: g 114 MET cc_start: 0.5377 (ttp) cc_final: 0.5120 (ttp) REVERT: h 135 LYS cc_start: 0.6779 (mmmt) cc_final: 0.5860 (mmmt) REVERT: h 138 MET cc_start: 0.6687 (ttt) cc_final: 0.6118 (ttp) REVERT: i 136 LYS cc_start: 0.6403 (tptt) cc_final: 0.6179 (tptt) REVERT: j 33 VAL cc_start: 0.7339 (t) cc_final: 0.6463 (t) REVERT: j 171 MET cc_start: 0.5174 (mmm) cc_final: 0.4964 (mmm) REVERT: k 33 VAL cc_start: 0.7351 (m) cc_final: 0.6996 (p) REVERT: k 135 LYS cc_start: 0.5938 (tppt) cc_final: 0.5492 (tppt) REVERT: m 175 VAL cc_start: 0.6631 (t) cc_final: 0.5556 (t) REVERT: m 178 MET cc_start: 0.5582 (mpp) cc_final: 0.5343 (mpp) REVERT: p 55 LYS cc_start: 0.6289 (tppt) cc_final: 0.5210 (tppt) REVERT: q 99 ASP cc_start: 0.4797 (p0) cc_final: 0.4173 (p0) REVERT: s 175 VAL cc_start: 0.6709 (t) cc_final: 0.6257 (t) REVERT: s 176 LEU cc_start: 0.5171 (OUTLIER) cc_final: 0.4715 (tp) REVERT: s 178 MET cc_start: 0.6071 (mpp) cc_final: 0.5861 (mpp) REVERT: t 17 ASP cc_start: 0.6085 (p0) cc_final: 0.4986 (p0) REVERT: t 125 LEU cc_start: 0.7057 (mt) cc_final: 0.6569 (mp) REVERT: t 129 ILE cc_start: 0.7357 (mm) cc_final: 0.6599 (mm) REVERT: t 136 LYS cc_start: 0.7707 (OUTLIER) cc_final: 0.7330 (ptmm) REVERT: t 138 MET cc_start: 0.6002 (ttp) cc_final: 0.5296 (ttp) REVERT: z 4 PHE cc_start: 0.6002 (OUTLIER) cc_final: 0.5758 (m-80) REVERT: z 17 ASP cc_start: 0.5976 (p0) cc_final: 0.5216 (p0) REVERT: z 34 ILE cc_start: 0.7184 (mt) cc_final: 0.6891 (mt) REVERT: AA 16 ASN cc_start: 0.5977 (t0) cc_final: 0.5646 (t0) REVERT: AA 36 MET cc_start: 0.7054 (ppp) cc_final: 0.6751 (tmm) REVERT: AB 18 LEU cc_start: 0.7473 (pp) cc_final: 0.7190 (pp) REVERT: AC 135 LYS cc_start: 0.5384 (tppt) cc_final: 0.5156 (tppt) REVERT: AE 174 LYS cc_start: 0.7460 (mtmm) cc_final: 0.7159 (mtmm) REVERT: AF 17 ASP cc_start: 0.5671 (p0) cc_final: 0.5230 (p0) REVERT: AG 27 LYS cc_start: 0.6260 (mtpp) cc_final: 0.4785 (mtmt) REVERT: AI 45 GLN cc_start: 0.4979 (mm110) cc_final: 0.4754 (mm110) REVERT: AK 114 MET cc_start: 0.5223 (ttt) cc_final: 0.4841 (ttp) REVERT: AM 16 ASN cc_start: 0.6099 (t0) cc_final: 0.5733 (t0) REVERT: AM 64 ASP cc_start: 0.4719 (p0) cc_final: 0.4460 (p0) REVERT: AQ 11 VAL cc_start: 0.7181 (t) cc_final: 0.6692 (t) REVERT: AR 17 ASP cc_start: 0.5640 (p0) cc_final: 0.4811 (p0) REVERT: AR 181 THR cc_start: 0.7736 (p) cc_final: 0.7158 (t) REVERT: AS 129 ILE cc_start: 0.7440 (mt) cc_final: 0.6878 (mt) REVERT: AS 178 MET cc_start: 0.5267 (mmm) cc_final: 0.5055 (tpp) REVERT: AW 17 ASP cc_start: 0.5879 (p0) cc_final: 0.5102 (p0) REVERT: AW 175 VAL cc_start: 0.6659 (t) cc_final: 0.5932 (t) REVERT: AX 17 ASP cc_start: 0.6154 (p0) cc_final: 0.5251 (p0) REVERT: AX 117 ASN cc_start: 0.5383 (OUTLIER) cc_final: 0.4011 (p0) REVERT: AX 136 LYS cc_start: 0.7782 (OUTLIER) cc_final: 0.7240 (ptmm) REVERT: AX 138 MET cc_start: 0.7014 (ttp) cc_final: 0.6790 (ttt) REVERT: AY 118 LEU cc_start: 0.6717 (mt) cc_final: 0.6509 (mt) REVERT: AY 129 ILE cc_start: 0.7039 (mt) cc_final: 0.6650 (mt) REVERT: AZ 16 ASN cc_start: 0.5988 (t0) cc_final: 0.5692 (t0) REVERT: AZ 171 MET cc_start: 0.6001 (mmm) cc_final: 0.5394 (mmm) REVERT: A0 138 MET cc_start: 0.4846 (OUTLIER) cc_final: 0.4250 (ttm) outliers start: 893 outliers final: 566 residues processed: 6017 average time/residue: 1.2580 time to fit residues: 13043.0062 Evaluate side-chains 5599 residues out of total 15075 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 579 poor density : 5020 time to evaluate : 13.118 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 3 LEU Chi-restraints excluded: chain A residue 112 ARG Chi-restraints excluded: chain A residue 118 LEU Chi-restraints excluded: chain A residue 121 ASN Chi-restraints excluded: chain A residue 125 LEU Chi-restraints excluded: chain A residue 156 LEU Chi-restraints excluded: chain B residue 5 ASP Chi-restraints excluded: chain B residue 23 GLU Chi-restraints excluded: chain B residue 30 GLU Chi-restraints excluded: chain B residue 85 ASN Chi-restraints excluded: chain B residue 131 GLU Chi-restraints excluded: chain B residue 155 THR Chi-restraints excluded: chain B residue 162 SER Chi-restraints excluded: chain B residue 197 PHE Chi-restraints excluded: chain D residue 61 LEU Chi-restraints excluded: chain D residue 85 ASN Chi-restraints excluded: chain D residue 163 SER Chi-restraints excluded: chain D residue 169 GLU Chi-restraints excluded: chain D residue 193 ILE Chi-restraints excluded: chain C residue 5 ASP Chi-restraints excluded: chain C residue 7 LEU Chi-restraints excluded: chain C residue 10 VAL Chi-restraints excluded: chain C residue 70 LYS Chi-restraints excluded: chain C residue 140 GLN Chi-restraints excluded: chain C residue 155 THR Chi-restraints excluded: chain C residue 197 PHE Chi-restraints excluded: chain E residue 58 GLU Chi-restraints excluded: chain E residue 142 ARG Chi-restraints excluded: chain F residue 33 VAL Chi-restraints excluded: chain F residue 40 LEU Chi-restraints excluded: chain F residue 47 VAL Chi-restraints excluded: chain F residue 53 GLU Chi-restraints excluded: chain F residue 99 ASP Chi-restraints excluded: chain F residue 201 GLU Chi-restraints excluded: chain F residue 206 VAL Chi-restraints excluded: chain G residue 10 VAL Chi-restraints excluded: chain G residue 118 LEU Chi-restraints excluded: chain G residue 121 ASN Chi-restraints excluded: chain G residue 125 LEU Chi-restraints excluded: chain G residue 151 GLU Chi-restraints excluded: chain G residue 156 LEU Chi-restraints excluded: chain G residue 176 LEU Chi-restraints excluded: chain G residue 177 ASP Chi-restraints excluded: chain H residue 5 ASP Chi-restraints excluded: chain H residue 7 LEU Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain H residue 99 ASP Chi-restraints excluded: chain H residue 117 ASN Chi-restraints excluded: chain H residue 152 LEU Chi-restraints excluded: chain H residue 155 THR Chi-restraints excluded: chain H residue 162 SER Chi-restraints excluded: chain I residue 61 LEU Chi-restraints excluded: chain I residue 94 LYS Chi-restraints excluded: chain I residue 128 LYS Chi-restraints excluded: chain I residue 169 GLU Chi-restraints excluded: chain I residue 197 PHE Chi-restraints excluded: chain J residue 85 ASN Chi-restraints excluded: chain J residue 117 ASN Chi-restraints excluded: chain J residue 130 SER Chi-restraints excluded: chain J residue 133 LYS Chi-restraints excluded: chain J residue 140 GLN Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain J residue 197 PHE Chi-restraints excluded: chain J residue 206 VAL Chi-restraints excluded: chain K residue 47 VAL Chi-restraints excluded: chain K residue 104 TYR Chi-restraints excluded: chain K residue 117 ASN Chi-restraints excluded: chain K residue 133 LYS Chi-restraints excluded: chain K residue 134 THR Chi-restraints excluded: chain K residue 174 LYS Chi-restraints excluded: chain L residue 33 VAL Chi-restraints excluded: chain L residue 47 VAL Chi-restraints excluded: chain L residue 99 ASP Chi-restraints excluded: chain L residue 108 LEU Chi-restraints excluded: chain L residue 201 GLU Chi-restraints excluded: chain L residue 206 VAL Chi-restraints excluded: chain M residue 10 VAL Chi-restraints excluded: chain M residue 118 LEU Chi-restraints excluded: chain M residue 121 ASN Chi-restraints excluded: chain M residue 125 LEU Chi-restraints excluded: chain M residue 156 LEU Chi-restraints excluded: chain M residue 177 ASP Chi-restraints excluded: chain N residue 5 ASP Chi-restraints excluded: chain N residue 27 LYS Chi-restraints excluded: chain N residue 29 LEU Chi-restraints excluded: chain N residue 85 ASN Chi-restraints excluded: chain N residue 99 ASP Chi-restraints excluded: chain N residue 122 LEU Chi-restraints excluded: chain N residue 136 LYS Chi-restraints excluded: chain N residue 152 LEU Chi-restraints excluded: chain N residue 155 THR Chi-restraints excluded: chain N residue 162 SER Chi-restraints excluded: chain N residue 197 PHE Chi-restraints excluded: chain O residue 5 ASP Chi-restraints excluded: chain O residue 40 LEU Chi-restraints excluded: chain O residue 85 ASN Chi-restraints excluded: chain O residue 94 LYS Chi-restraints excluded: chain P residue 44 ARG Chi-restraints excluded: chain P residue 85 ASN Chi-restraints excluded: chain P residue 108 LEU Chi-restraints excluded: chain P residue 129 ILE Chi-restraints excluded: chain P residue 133 LYS Chi-restraints excluded: chain P residue 140 GLN Chi-restraints excluded: chain P residue 197 PHE Chi-restraints excluded: chain Q residue 38 GLU Chi-restraints excluded: chain Q residue 47 VAL Chi-restraints excluded: chain Q residue 55 LYS Chi-restraints excluded: chain Q residue 58 GLU Chi-restraints excluded: chain Q residue 61 LEU Chi-restraints excluded: chain Q residue 117 ASN Chi-restraints excluded: chain R residue 47 VAL Chi-restraints excluded: chain R residue 99 ASP Chi-restraints excluded: chain R residue 108 LEU Chi-restraints excluded: chain R residue 201 GLU Chi-restraints excluded: chain R residue 206 VAL Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 88 ARG Chi-restraints excluded: chain S residue 112 ARG Chi-restraints excluded: chain S residue 121 ASN Chi-restraints excluded: chain S residue 125 LEU Chi-restraints excluded: chain S residue 126 GLU Chi-restraints excluded: chain S residue 156 LEU Chi-restraints excluded: chain S residue 177 ASP Chi-restraints excluded: chain T residue 5 ASP Chi-restraints excluded: chain T residue 10 VAL Chi-restraints excluded: chain T residue 99 ASP Chi-restraints excluded: chain T residue 136 LYS Chi-restraints excluded: chain T residue 152 LEU Chi-restraints excluded: chain T residue 155 THR Chi-restraints excluded: chain T residue 172 GLU Chi-restraints excluded: chain T residue 197 PHE Chi-restraints excluded: chain U residue 43 LEU Chi-restraints excluded: chain U residue 64 ASP Chi-restraints excluded: chain U residue 85 ASN Chi-restraints excluded: chain U residue 193 ILE Chi-restraints excluded: chain V residue 37 GLN Chi-restraints excluded: chain V residue 85 ASN Chi-restraints excluded: chain V residue 95 LYS Chi-restraints excluded: chain V residue 108 LEU Chi-restraints excluded: chain V residue 117 ASN Chi-restraints excluded: chain V residue 140 GLN Chi-restraints excluded: chain V residue 155 THR Chi-restraints excluded: chain V residue 197 PHE Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 58 GLU Chi-restraints excluded: chain W residue 174 LYS Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 47 VAL Chi-restraints excluded: chain X residue 53 GLU Chi-restraints excluded: chain X residue 57 THR Chi-restraints excluded: chain X residue 99 ASP Chi-restraints excluded: chain X residue 201 GLU Chi-restraints excluded: chain X residue 206 VAL Chi-restraints excluded: chain Y residue 10 VAL Chi-restraints excluded: chain Y residue 112 ARG Chi-restraints excluded: chain Y residue 118 LEU Chi-restraints excluded: chain Y residue 121 ASN Chi-restraints excluded: chain Y residue 125 LEU Chi-restraints excluded: chain Z residue 5 ASP Chi-restraints excluded: chain Z residue 7 LEU Chi-restraints excluded: chain Z residue 27 LYS Chi-restraints excluded: chain Z residue 29 LEU Chi-restraints excluded: chain Z residue 99 ASP Chi-restraints excluded: chain Z residue 138 MET Chi-restraints excluded: chain Z residue 152 LEU Chi-restraints excluded: chain Z residue 155 THR Chi-restraints excluded: chain Z residue 162 SER Chi-restraints excluded: chain Z residue 172 GLU Chi-restraints excluded: chain Z residue 197 PHE Chi-restraints excluded: chain 0 residue 61 LEU Chi-restraints excluded: chain 0 residue 85 ASN Chi-restraints excluded: chain 0 residue 93 ARG Chi-restraints excluded: chain 0 residue 128 LYS Chi-restraints excluded: chain 1 residue 70 LYS Chi-restraints excluded: chain 1 residue 77 LEU Chi-restraints excluded: chain 1 residue 85 ASN Chi-restraints excluded: chain 1 residue 96 SER Chi-restraints excluded: chain 1 residue 108 LEU Chi-restraints excluded: chain 1 residue 129 ILE Chi-restraints excluded: chain 1 residue 140 GLN Chi-restraints excluded: chain 1 residue 173 ASN Chi-restraints excluded: chain 1 residue 181 THR Chi-restraints excluded: chain 1 residue 183 GLN Chi-restraints excluded: chain 1 residue 197 PHE Chi-restraints excluded: chain 2 residue 33 VAL Chi-restraints excluded: chain 2 residue 58 GLU Chi-restraints excluded: chain 2 residue 99 ASP Chi-restraints excluded: chain 2 residue 117 ASN Chi-restraints excluded: chain 2 residue 134 THR Chi-restraints excluded: chain 2 residue 172 GLU Chi-restraints excluded: chain 3 residue 36 MET Chi-restraints excluded: chain 3 residue 99 ASP Chi-restraints excluded: chain 3 residue 108 LEU Chi-restraints excluded: chain 3 residue 131 GLU Chi-restraints excluded: chain 3 residue 195 ASN Chi-restraints excluded: chain 3 residue 201 GLU Chi-restraints excluded: chain 3 residue 206 VAL Chi-restraints excluded: chain 4 residue 3 LEU Chi-restraints excluded: chain 4 residue 10 VAL Chi-restraints excluded: chain 4 residue 55 LYS Chi-restraints excluded: chain 4 residue 118 LEU Chi-restraints excluded: chain 4 residue 121 ASN Chi-restraints excluded: chain 4 residue 168 PHE Chi-restraints excluded: chain 4 residue 177 ASP Chi-restraints excluded: chain 5 residue 5 ASP Chi-restraints excluded: chain 5 residue 7 LEU Chi-restraints excluded: chain 5 residue 19 VAL Chi-restraints excluded: chain 5 residue 85 ASN Chi-restraints excluded: chain 5 residue 136 LYS Chi-restraints excluded: chain 5 residue 152 LEU Chi-restraints excluded: chain 5 residue 155 THR Chi-restraints excluded: chain 5 residue 172 GLU Chi-restraints excluded: chain 5 residue 197 PHE Chi-restraints excluded: chain 5 residue 213 LEU Chi-restraints excluded: chain 6 residue 43 LEU Chi-restraints excluded: chain 6 residue 61 LEU Chi-restraints excluded: chain 6 residue 85 ASN Chi-restraints excluded: chain 6 residue 163 SER Chi-restraints excluded: chain 7 residue 5 ASP Chi-restraints excluded: chain 7 residue 11 VAL Chi-restraints excluded: chain 7 residue 29 LEU Chi-restraints excluded: chain 7 residue 85 ASN Chi-restraints excluded: chain 7 residue 95 LYS Chi-restraints excluded: chain 7 residue 131 GLU Chi-restraints excluded: chain 7 residue 140 GLN Chi-restraints excluded: chain 7 residue 197 PHE Chi-restraints excluded: chain 8 residue 47 VAL Chi-restraints excluded: chain 8 residue 58 GLU Chi-restraints excluded: chain 8 residue 117 ASN Chi-restraints excluded: chain 8 residue 128 LYS Chi-restraints excluded: chain 8 residue 174 LYS Chi-restraints excluded: chain 9 residue 36 MET Chi-restraints excluded: chain 9 residue 47 VAL Chi-restraints excluded: chain 9 residue 99 ASP Chi-restraints excluded: chain 9 residue 108 LEU Chi-restraints excluded: chain 9 residue 128 LYS Chi-restraints excluded: chain 9 residue 206 VAL Chi-restraints excluded: chain a residue 41 VAL Chi-restraints excluded: chain a residue 118 LEU Chi-restraints excluded: chain a residue 125 LEU Chi-restraints excluded: chain a residue 156 LEU Chi-restraints excluded: chain a residue 168 PHE Chi-restraints excluded: chain a residue 169 GLU Chi-restraints excluded: chain a residue 177 ASP Chi-restraints excluded: chain b residue 5 ASP Chi-restraints excluded: chain b residue 7 LEU Chi-restraints excluded: chain b residue 14 ASN Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 136 LYS Chi-restraints excluded: chain b residue 152 LEU Chi-restraints excluded: chain b residue 155 THR Chi-restraints excluded: chain c residue 61 LEU Chi-restraints excluded: chain c residue 85 ASN Chi-restraints excluded: chain c residue 128 LYS Chi-restraints excluded: chain c residue 137 ASN Chi-restraints excluded: chain c residue 169 GLU Chi-restraints excluded: chain c residue 179 GLU Chi-restraints excluded: chain d residue 33 VAL Chi-restraints excluded: chain d residue 61 LEU 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 129 ILE Chi-restraints excluded: chain d residue 172 GLU Chi-restraints excluded: chain d residue 197 PHE Chi-restraints excluded: chain e residue 38 GLU Chi-restraints excluded: chain e residue 61 LEU Chi-restraints excluded: chain e residue 133 LYS Chi-restraints excluded: chain f residue 33 VAL Chi-restraints excluded: chain f residue 47 VAL Chi-restraints excluded: chain f residue 99 ASP Chi-restraints excluded: chain f residue 206 VAL Chi-restraints excluded: chain g residue 10 VAL Chi-restraints excluded: chain g residue 19 VAL Chi-restraints excluded: chain g residue 58 GLU Chi-restraints excluded: chain g residue 112 ARG Chi-restraints excluded: chain g residue 121 ASN Chi-restraints excluded: chain h residue 5 ASP Chi-restraints excluded: chain h residue 19 VAL Chi-restraints excluded: chain h residue 29 LEU Chi-restraints excluded: chain h residue 136 LYS Chi-restraints excluded: chain h residue 155 THR Chi-restraints excluded: chain h residue 172 GLU Chi-restraints excluded: chain h residue 197 PHE Chi-restraints excluded: chain i residue 33 VAL Chi-restraints excluded: chain i residue 72 GLU Chi-restraints excluded: chain i residue 85 ASN Chi-restraints excluded: chain i residue 94 LYS Chi-restraints excluded: chain i residue 104 TYR Chi-restraints excluded: chain i residue 113 THR Chi-restraints excluded: chain i residue 197 PHE Chi-restraints excluded: chain j residue 5 ASP Chi-restraints excluded: chain j residue 85 ASN Chi-restraints excluded: chain j residue 172 GLU Chi-restraints excluded: chain j residue 173 ASN Chi-restraints excluded: chain j residue 197 PHE Chi-restraints excluded: chain k residue 58 GLU Chi-restraints excluded: chain l residue 38 GLU Chi-restraints excluded: chain l residue 47 VAL Chi-restraints excluded: chain l residue 53 GLU Chi-restraints excluded: chain l residue 99 ASP Chi-restraints excluded: chain l residue 108 LEU Chi-restraints excluded: chain l residue 206 VAL Chi-restraints excluded: chain m residue 10 VAL Chi-restraints excluded: chain m residue 19 VAL Chi-restraints excluded: chain m residue 121 ASN Chi-restraints excluded: chain m residue 165 THR Chi-restraints excluded: chain m residue 177 ASP Chi-restraints excluded: chain n residue 5 ASP Chi-restraints excluded: chain n residue 7 LEU Chi-restraints excluded: chain n residue 23 GLU Chi-restraints excluded: chain n residue 29 LEU Chi-restraints excluded: chain n residue 85 ASN Chi-restraints excluded: chain n residue 99 ASP Chi-restraints excluded: chain n residue 136 LYS Chi-restraints excluded: chain n residue 152 LEU Chi-restraints excluded: chain n residue 155 THR Chi-restraints excluded: chain n residue 197 PHE Chi-restraints excluded: chain o residue 85 ASN Chi-restraints excluded: chain o residue 163 SER Chi-restraints excluded: chain o residue 179 GLU Chi-restraints excluded: chain o residue 197 PHE Chi-restraints excluded: chain p residue 85 ASN Chi-restraints excluded: chain p residue 108 LEU Chi-restraints excluded: chain p residue 133 LYS Chi-restraints excluded: chain p residue 140 GLN Chi-restraints excluded: chain p residue 155 THR Chi-restraints excluded: chain p residue 181 THR Chi-restraints excluded: chain p residue 197 PHE Chi-restraints excluded: chain q residue 47 VAL Chi-restraints excluded: chain q residue 58 GLU Chi-restraints excluded: chain q residue 117 ASN Chi-restraints excluded: chain q residue 128 LYS Chi-restraints excluded: chain q residue 134 THR Chi-restraints excluded: chain q residue 172 GLU Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 47 VAL Chi-restraints excluded: chain r residue 131 GLU Chi-restraints excluded: chain r residue 201 GLU Chi-restraints excluded: chain r residue 206 VAL Chi-restraints excluded: chain s residue 3 LEU Chi-restraints excluded: chain s residue 15 LEU Chi-restraints excluded: chain s residue 121 ASN Chi-restraints excluded: chain s residue 176 LEU Chi-restraints excluded: chain t residue 5 ASP Chi-restraints excluded: chain t residue 7 LEU Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 19 VAL Chi-restraints excluded: chain t residue 29 LEU Chi-restraints excluded: chain t residue 85 ASN Chi-restraints excluded: chain t residue 96 SER Chi-restraints excluded: chain t residue 136 LYS Chi-restraints excluded: chain t residue 152 LEU Chi-restraints excluded: chain t residue 155 THR Chi-restraints excluded: chain t residue 162 SER Chi-restraints excluded: chain t residue 197 PHE Chi-restraints excluded: chain u residue 5 ASP Chi-restraints excluded: chain u residue 85 ASN Chi-restraints excluded: chain u residue 163 SER Chi-restraints excluded: chain u residue 169 GLU Chi-restraints excluded: chain u residue 193 ILE Chi-restraints excluded: chain u residue 197 PHE Chi-restraints excluded: chain v residue 5 ASP Chi-restraints excluded: chain v residue 85 ASN Chi-restraints excluded: chain v residue 96 SER Chi-restraints excluded: chain v residue 117 ASN Chi-restraints excluded: chain v residue 140 GLN Chi-restraints excluded: chain v residue 155 THR Chi-restraints excluded: chain v residue 172 GLU Chi-restraints excluded: chain v residue 197 PHE Chi-restraints excluded: chain w residue 38 GLU Chi-restraints excluded: chain w residue 42 GLN Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 58 GLU Chi-restraints excluded: chain w residue 61 LEU Chi-restraints excluded: chain w residue 117 ASN Chi-restraints excluded: chain w residue 142 ARG Chi-restraints excluded: chain x residue 33 VAL Chi-restraints excluded: chain x residue 40 LEU Chi-restraints excluded: chain x residue 47 VAL Chi-restraints excluded: chain x residue 108 LEU Chi-restraints excluded: chain x residue 206 VAL Chi-restraints excluded: chain y residue 10 VAL Chi-restraints excluded: chain y residue 125 LEU Chi-restraints excluded: chain y residue 142 ARG Chi-restraints excluded: chain y residue 156 LEU Chi-restraints excluded: chain y residue 168 PHE Chi-restraints excluded: chain y residue 176 LEU Chi-restraints excluded: chain y residue 182 SER Chi-restraints excluded: chain z residue 4 PHE Chi-restraints excluded: chain z residue 5 ASP Chi-restraints excluded: chain z residue 7 LEU Chi-restraints excluded: chain z residue 18 LEU Chi-restraints excluded: chain z residue 29 LEU Chi-restraints excluded: chain z residue 99 ASP Chi-restraints excluded: chain z residue 155 THR Chi-restraints excluded: chain z residue 156 LEU Chi-restraints excluded: chain z residue 162 SER Chi-restraints excluded: chain z residue 197 PHE Chi-restraints excluded: chain AA residue 50 THR Chi-restraints excluded: chain AA residue 85 ASN Chi-restraints excluded: chain AA residue 128 LYS Chi-restraints excluded: chain AA residue 137 ASN Chi-restraints excluded: chain AA residue 139 LEU Chi-restraints excluded: chain AA residue 193 ILE Chi-restraints excluded: chain AB residue 85 ASN Chi-restraints excluded: chain AB residue 95 LYS Chi-restraints excluded: chain AB residue 96 SER Chi-restraints excluded: chain AB residue 108 LEU Chi-restraints excluded: chain AB residue 117 ASN Chi-restraints excluded: chain AB residue 130 SER Chi-restraints excluded: chain AB residue 155 THR Chi-restraints excluded: chain AB residue 197 PHE Chi-restraints excluded: chain AC residue 117 ASN Chi-restraints excluded: chain AC residue 134 THR Chi-restraints excluded: chain AD residue 40 LEU Chi-restraints excluded: chain AD residue 42 GLN Chi-restraints excluded: chain AD residue 47 VAL Chi-restraints excluded: chain AD residue 99 ASP Chi-restraints excluded: chain AD residue 201 GLU Chi-restraints excluded: chain AD residue 206 VAL Chi-restraints excluded: chain AE residue 10 VAL Chi-restraints excluded: chain AE residue 19 VAL Chi-restraints excluded: chain AE residue 112 ARG Chi-restraints excluded: chain AE residue 176 LEU Chi-restraints excluded: chain AE residue 182 SER Chi-restraints excluded: chain AF residue 5 ASP Chi-restraints excluded: chain AF residue 85 ASN Chi-restraints excluded: chain AF residue 136 LYS Chi-restraints excluded: chain AF residue 152 LEU Chi-restraints excluded: chain AF residue 155 THR Chi-restraints excluded: chain AF residue 162 SER Chi-restraints excluded: chain AF residue 197 PHE Chi-restraints excluded: chain AG residue 63 GLN Chi-restraints excluded: chain AG residue 85 ASN Chi-restraints excluded: chain AG residue 128 LYS Chi-restraints excluded: chain AH residue 85 ASN Chi-restraints excluded: chain AH residue 108 LEU Chi-restraints excluded: chain AH residue 131 GLU Chi-restraints excluded: chain AH residue 133 LYS Chi-restraints excluded: chain AH residue 140 GLN Chi-restraints excluded: chain AH residue 197 PHE Chi-restraints excluded: chain AI residue 117 ASN Chi-restraints excluded: chain AI residue 134 THR Chi-restraints excluded: chain AI residue 172 GLU Chi-restraints excluded: chain AJ residue 47 VAL Chi-restraints excluded: chain AJ residue 99 ASP Chi-restraints excluded: chain AJ residue 206 VAL Chi-restraints excluded: chain AK residue 3 LEU Chi-restraints excluded: chain AK residue 41 VAL Chi-restraints excluded: chain AK residue 55 LYS Chi-restraints excluded: chain AK residue 112 ARG Chi-restraints excluded: chain AK residue 118 LEU Chi-restraints excluded: chain AK residue 121 ASN Chi-restraints excluded: chain AK residue 151 GLU Chi-restraints excluded: chain AK residue 152 LEU Chi-restraints excluded: chain AK residue 168 PHE Chi-restraints excluded: chain AK residue 177 ASP Chi-restraints excluded: chain AL residue 5 ASP Chi-restraints excluded: chain AL residue 29 LEU Chi-restraints excluded: chain AL residue 85 ASN Chi-restraints excluded: chain AL residue 117 ASN Chi-restraints excluded: chain AL residue 136 LYS Chi-restraints excluded: chain AL residue 138 MET Chi-restraints excluded: chain AL residue 152 LEU Chi-restraints excluded: chain AL residue 155 THR Chi-restraints excluded: chain AL residue 162 SER Chi-restraints excluded: chain AL residue 197 PHE Chi-restraints excluded: chain AL residue 213 LEU Chi-restraints excluded: chain AM residue 5 ASP Chi-restraints excluded: chain AM residue 85 ASN Chi-restraints excluded: chain AM residue 163 SER Chi-restraints excluded: chain AM residue 169 GLU Chi-restraints excluded: chain AM residue 193 ILE Chi-restraints excluded: chain AN residue 85 ASN Chi-restraints excluded: chain AN residue 121 ASN Chi-restraints excluded: chain AN residue 133 LYS Chi-restraints excluded: chain AN residue 140 GLN Chi-restraints excluded: chain AN residue 183 GLN Chi-restraints excluded: chain AN residue 197 PHE Chi-restraints excluded: chain AO residue 47 VAL Chi-restraints excluded: chain AO residue 117 ASN Chi-restraints excluded: chain AO residue 133 LYS Chi-restraints excluded: chain AO residue 172 GLU Chi-restraints excluded: chain AP residue 33 VAL Chi-restraints excluded: chain AP residue 47 VAL Chi-restraints excluded: chain AP residue 99 ASP Chi-restraints excluded: chain AP residue 108 LEU Chi-restraints excluded: chain AP residue 128 LYS Chi-restraints excluded: chain AP residue 206 VAL Chi-restraints excluded: chain AQ residue 3 LEU Chi-restraints excluded: chain AQ residue 10 VAL Chi-restraints excluded: chain AQ residue 15 LEU Chi-restraints excluded: chain AQ residue 118 LEU Chi-restraints excluded: chain AQ residue 121 ASN Chi-restraints excluded: chain AQ residue 125 LEU Chi-restraints excluded: chain AQ residue 176 LEU Chi-restraints excluded: chain AQ residue 182 SER Chi-restraints excluded: chain AR residue 5 ASP Chi-restraints excluded: chain AR residue 18 LEU Chi-restraints excluded: chain AR residue 136 LYS Chi-restraints excluded: chain AR residue 138 MET Chi-restraints excluded: chain AR residue 155 THR Chi-restraints excluded: chain AR residue 161 THR Chi-restraints excluded: chain AR residue 162 SER Chi-restraints excluded: chain AR residue 197 PHE Chi-restraints excluded: chain AS residue 5 ASP Chi-restraints excluded: chain AS residue 59 GLN Chi-restraints excluded: chain AS residue 85 ASN Chi-restraints excluded: chain AS residue 93 ARG Chi-restraints excluded: chain AS residue 163 SER Chi-restraints excluded: chain AS residue 179 GLU Chi-restraints excluded: chain AS residue 193 ILE Chi-restraints excluded: chain AT residue 29 LEU Chi-restraints excluded: chain AT residue 37 GLN Chi-restraints excluded: chain AT residue 85 ASN Chi-restraints excluded: chain AT residue 108 LEU Chi-restraints excluded: chain AT residue 130 SER Chi-restraints excluded: chain AT residue 197 PHE Chi-restraints excluded: chain AU residue 38 GLU Chi-restraints excluded: chain AU residue 58 GLU Chi-restraints excluded: chain AU residue 117 ASN Chi-restraints excluded: chain AU residue 133 LYS Chi-restraints excluded: chain AU residue 142 ARG Chi-restraints excluded: chain AU residue 172 GLU Chi-restraints excluded: chain AU residue 193 ILE Chi-restraints excluded: chain AV residue 33 VAL Chi-restraints excluded: chain AV residue 40 LEU Chi-restraints excluded: chain AV residue 47 VAL Chi-restraints excluded: chain AV residue 57 THR Chi-restraints excluded: chain AV residue 85 ASN Chi-restraints excluded: chain AV residue 99 ASP Chi-restraints excluded: chain AV residue 108 LEU Chi-restraints excluded: chain AV residue 201 GLU Chi-restraints excluded: chain AV residue 206 VAL Chi-restraints excluded: chain AW residue 10 VAL Chi-restraints excluded: chain AW residue 14 ASN Chi-restraints excluded: chain AW residue 55 LYS Chi-restraints excluded: chain AW residue 112 ARG Chi-restraints excluded: chain AW residue 168 PHE Chi-restraints excluded: chain AW residue 176 LEU Chi-restraints excluded: chain AX residue 5 ASP Chi-restraints excluded: chain AX residue 7 LEU Chi-restraints excluded: chain AX residue 10 VAL Chi-restraints excluded: chain AX residue 29 LEU Chi-restraints excluded: chain AX residue 117 ASN Chi-restraints excluded: chain AX residue 136 LYS Chi-restraints excluded: chain AX residue 140 GLN Chi-restraints excluded: chain AX residue 152 LEU Chi-restraints excluded: chain AX residue 155 THR Chi-restraints excluded: chain AX residue 197 PHE Chi-restraints excluded: chain AX residue 213 LEU Chi-restraints excluded: chain AY residue 37 GLN Chi-restraints excluded: chain AY residue 64 ASP Chi-restraints excluded: chain AY residue 72 GLU Chi-restraints excluded: chain AY residue 85 ASN Chi-restraints excluded: chain AY residue 136 LYS Chi-restraints excluded: chain AY residue 163 SER Chi-restraints excluded: chain AY residue 169 GLU Chi-restraints excluded: chain AZ residue 85 ASN Chi-restraints excluded: chain AZ residue 96 SER Chi-restraints excluded: chain AZ residue 117 ASN Chi-restraints excluded: chain AZ residue 129 ILE Chi-restraints excluded: chain AZ residue 140 GLN Chi-restraints excluded: chain AZ residue 173 ASN Chi-restraints excluded: chain AZ residue 197 PHE Chi-restraints excluded: chain A0 residue 33 VAL Chi-restraints excluded: chain A0 residue 47 VAL Chi-restraints excluded: chain A0 residue 58 GLU Chi-restraints excluded: chain A0 residue 61 LEU Chi-restraints excluded: chain A0 residue 117 ASN Chi-restraints excluded: chain A0 residue 138 MET Chi-restraints excluded: chain A0 residue 172 GLU Chi-restraints excluded: chain A1 residue 33 VAL Chi-restraints excluded: chain A1 residue 47 VAL Chi-restraints excluded: chain A1 residue 99 ASP Chi-restraints excluded: chain A1 residue 108 LEU Chi-restraints excluded: chain A1 residue 201 GLU Chi-restraints excluded: chain A1 residue 206 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1890 random chunks: chunk 1521 optimal weight: 7.9990 chunk 1037 optimal weight: 10.0000 chunk 26 optimal weight: 2.9990 chunk 1360 optimal weight: 0.5980 chunk 753 optimal weight: 6.9990 chunk 1558 optimal weight: 0.9990 chunk 1262 optimal weight: 4.9990 chunk 2 optimal weight: 1.9990 chunk 932 optimal weight: 9.9990 chunk 1639 optimal weight: 6.9990 chunk 460 optimal weight: 9.9990 overall best weight: 2.3188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 66 GLN ** E 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 195 ASN G 42 GLN ** G 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 59 GLN ** H 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 153 GLN H 183 GLN ** I 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 85 ASN ** I 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 111 GLN J 137 ASN ** J 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 59 GLN ** K 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 66 GLN ** K 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 37 GLN ** L 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 66 GLN ** O 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 107 GLN ** Q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 140 GLN ** R 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 154 GLN ** R 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 42 GLN ** U 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 195 ASN ** Y 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 59 GLN ** Z 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 66 GLN 2 121 ASN 3 66 GLN ** 3 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 154 GLN 4 196 GLN 5 59 GLN ** 5 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 107 GLN ** 8 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 195 ASN ** a 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 37 GLN ** c 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 59 GLN e 85 ASN ** e 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 140 GLN ** 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** ** g 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 45 GLN ** h 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 137 ASN ** j 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 140 GLN ** l 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 195 ASN l 199 GLN ** m 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 42 GLN ** m 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 45 GLN ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 42 GLN ** o 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 137 ASN p 153 GLN ** p 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 107 GLN ** q 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 149 ASN ** r 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 42 GLN ** s 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 137 ASN ** t 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 45 GLN ** w 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 140 GLN ** x 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 45 GLN ** AC 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 107 GLN ** AD 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 37 GLN AG 42 GLN ** AG 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 199 GLN ** AL 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AN 62 ASN AN 107 GLN ** AN 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 59 GLN ** AO 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 173 ASN ** AT 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 45 GLN ** AU 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 196 GLN ** AW 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 42 GLN ** AW 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 154 GLN ** AW 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 45 GLN ** AX 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 137 ASN ** AX 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 66 GLN ** A0 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 111 GLN ** A1 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 64 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5701 moved from start: 0.8940 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 149055 Z= 0.254 Angle : 0.867 14.889 200100 Z= 0.450 Chirality : 0.042 0.392 23205 Planarity : 0.004 0.102 26775 Dihedral : 7.273 179.749 20805 Min Nonbonded Distance : 2.093 Molprobity Statistics. All-atom Clashscore : 29.29 Ramachandran Plot: Outliers : 0.24 % Allowed : 1.17 % Favored : 98.60 % Rotamer: Outliers : 4.95 % Allowed : 29.96 % Favored : 65.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.73 (0.06), residues: 19110 helix: 2.03 (0.04), residues: 17880 sheet: None (None), residues: 0 loop : -1.44 (0.16), residues: 1230 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP 2 71 PHE 0.036 0.002 PHE I 197 TYR 0.017 0.001 TYRAO 104 ARG 0.011 0.001 ARG s 88 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38220 Ramachandran restraints generated. 19110 Oldfield, 0 Emsley, 19110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38220 Ramachandran restraints generated. 19110 Oldfield, 0 Emsley, 19110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 6318 residues out of total 15075 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 746 poor density : 5572 time to evaluate : 13.401 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: D 16 ASN cc_start: 0.6070 (t0) cc_final: 0.5763 (t0) REVERT: D 136 LYS cc_start: 0.5956 (tptt) cc_final: 0.5713 (tptm) REVERT: F 138 MET cc_start: 0.3737 (tpt) cc_final: 0.3356 (tpt) REVERT: G 17 ASP cc_start: 0.5782 (p0) cc_final: 0.5245 (p0) REVERT: G 114 MET cc_start: 0.5450 (ttt) cc_final: 0.5204 (ttp) REVERT: H 17 ASP cc_start: 0.5518 (p0) cc_final: 0.4419 (p0) REVERT: I 16 ASN cc_start: 0.6158 (t0) cc_final: 0.5800 (t0) REVERT: M 17 ASP cc_start: 0.6253 (p0) cc_final: 0.5553 (p0) REVERT: M 36 MET cc_start: 0.5123 (OUTLIER) cc_final: 0.4909 (ppp) REVERT: M 178 MET cc_start: 0.5900 (mpp) cc_final: 0.5643 (mpp) REVERT: O 16 ASN cc_start: 0.6006 (t0) cc_final: 0.5565 (t0) REVERT: O 64 ASP cc_start: 0.4466 (p0) cc_final: 0.4265 (p0) REVERT: O 178 MET cc_start: 0.5111 (mmm) cc_final: 0.4496 (tpp) REVERT: P 11 VAL cc_start: 0.8362 (t) cc_final: 0.8096 (p) REVERT: P 27 LYS cc_start: 0.5971 (mtmt) cc_final: 0.5343 (mtpt) REVERT: P 44 ARG cc_start: 0.5392 (OUTLIER) cc_final: 0.4887 (ttp-170) REVERT: Q 27 LYS cc_start: 0.6978 (OUTLIER) cc_final: 0.6761 (tttt) REVERT: S 20 SER cc_start: 0.7771 (p) cc_final: 0.7447 (t) REVERT: S 21 LYS cc_start: 0.6417 (pttm) cc_final: 0.6105 (pttm) REVERT: U 178 MET cc_start: 0.4916 (mmm) cc_final: 0.4644 (tpp) REVERT: Y 17 ASP cc_start: 0.5696 (t0) cc_final: 0.5435 (t0) REVERT: Y 178 MET cc_start: 0.5722 (mpp) cc_final: 0.5372 (mpp) REVERT: 0 16 ASN cc_start: 0.6157 (t0) cc_final: 0.5860 (t0) REVERT: 0 64 ASP cc_start: 0.4621 (p0) cc_final: 0.3957 (p0) REVERT: 3 171 MET cc_start: 0.2786 (ppp) cc_final: 0.2328 (ppp) REVERT: 4 175 VAL cc_start: 0.6744 (t) cc_final: 0.5776 (t) REVERT: 5 17 ASP cc_start: 0.6083 (p0) cc_final: 0.5687 (p0) REVERT: 5 26 GLU cc_start: 0.5865 (mm-30) cc_final: 0.5405 (mm-30) REVERT: 6 5 ASP cc_start: 0.5599 (t70) cc_final: 0.5364 (t0) REVERT: 6 64 ASP cc_start: 0.5088 (p0) cc_final: 0.4373 (p0) REVERT: 7 29 LEU cc_start: 0.6662 (OUTLIER) cc_final: 0.6327 (tp) REVERT: 8 135 LYS cc_start: 0.5610 (tppt) cc_final: 0.5189 (tppt) REVERT: 9 135 LYS cc_start: 0.5312 (tmtt) cc_final: 0.5051 (tmtt) REVERT: a 17 ASP cc_start: 0.6215 (m-30) cc_final: 0.5575 (m-30) REVERT: b 125 LEU cc_start: 0.6840 (mt) cc_final: 0.6497 (mt) REVERT: c 129 ILE cc_start: 0.7441 (mt) cc_final: 0.6840 (mt) REVERT: g 85 ASN cc_start: 0.5209 (p0) cc_final: 0.4850 (p0) REVERT: h 138 MET cc_start: 0.7066 (ttt) cc_final: 0.6826 (ttt) REVERT: m 11 VAL cc_start: 0.6817 (t) cc_final: 0.6605 (t) REVERT: m 36 MET cc_start: 0.5780 (OUTLIER) cc_final: 0.5541 (ppp) REVERT: n 129 ILE cc_start: 0.7095 (mm) cc_final: 0.6672 (mm) REVERT: s 175 VAL cc_start: 0.6725 (t) cc_final: 0.6276 (t) REVERT: t 17 ASP cc_start: 0.6209 (p0) cc_final: 0.5313 (p0) REVERT: t 136 LYS cc_start: 0.7321 (OUTLIER) cc_final: 0.6814 (ptmm) REVERT: y 11 VAL cc_start: 0.7433 (t) cc_final: 0.7104 (t) REVERT: z 4 PHE cc_start: 0.6084 (OUTLIER) cc_final: 0.5827 (m-80) REVERT: z 17 ASP cc_start: 0.5943 (p0) cc_final: 0.5356 (p0) REVERT: AC 43 LEU cc_start: 0.6829 (mt) cc_final: 0.6584 (mt) REVERT: AC 138 MET cc_start: 0.4324 (tpp) cc_final: 0.3992 (tpp) REVERT: AD 43 LEU cc_start: 0.6095 (pp) cc_final: 0.5833 (pp) REVERT: AD 138 MET cc_start: 0.2150 (OUTLIER) cc_final: 0.1764 (ptp) REVERT: AG 16 ASN cc_start: 0.6380 (t0) cc_final: 0.6054 (t0) REVERT: AH 138 MET cc_start: 0.5090 (ptp) cc_final: 0.4720 (ptp) REVERT: AM 16 ASN cc_start: 0.6187 (t0) cc_final: 0.5807 (t0) REVERT: AN 55 LYS cc_start: 0.7081 (mmmt) cc_final: 0.6880 (mmmt) REVERT: AN 138 MET cc_start: 0.5108 (ptp) cc_final: 0.4104 (ptp) REVERT: AQ 88 ARG cc_start: 0.3736 (OUTLIER) cc_final: 0.3318 (tpt90) REVERT: AR 17 ASP cc_start: 0.5829 (p0) cc_final: 0.5332 (p0) REVERT: AR 27 LYS cc_start: 0.6031 (mtpt) cc_final: 0.5591 (mtpp) REVERT: AS 178 MET cc_start: 0.5162 (mmm) cc_final: 0.4826 (tpp) REVERT: AW 175 VAL cc_start: 0.6794 (t) cc_final: 0.6542 (t) REVERT: AX 17 ASP cc_start: 0.5908 (p0) cc_final: 0.5596 (p0) REVERT: AX 136 LYS cc_start: 0.7560 (OUTLIER) cc_final: 0.7215 (ptmm) REVERT: AX 154 GLN cc_start: 0.5651 (tm-30) cc_final: 0.5416 (tm-30) REVERT: AY 171 MET cc_start: 0.5482 (mmm) cc_final: 0.4920 (mmm) REVERT: AZ 45 GLN cc_start: 0.4716 (mm-40) cc_final: 0.4482 (mm-40) outliers start: 746 outliers final: 535 residues processed: 5873 average time/residue: 1.2939 time to fit residues: 13127.3545 Evaluate side-chains 5570 residues out of total 15075 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 545 poor density : 5025 time to evaluate : 12.958 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 3 LEU Chi-restraints excluded: chain A residue 118 LEU Chi-restraints excluded: chain A residue 121 ASN Chi-restraints excluded: chain A residue 125 LEU Chi-restraints excluded: chain B residue 5 ASP Chi-restraints excluded: chain B residue 23 GLU Chi-restraints excluded: chain B residue 85 ASN Chi-restraints excluded: chain B residue 131 GLU Chi-restraints excluded: chain B residue 139 LEU Chi-restraints excluded: chain B residue 152 LEU Chi-restraints excluded: chain B residue 155 THR Chi-restraints excluded: chain B residue 162 SER Chi-restraints excluded: chain B residue 197 PHE Chi-restraints excluded: chain D residue 43 LEU Chi-restraints excluded: chain D residue 61 LEU Chi-restraints excluded: chain D residue 85 ASN Chi-restraints excluded: chain D residue 128 LYS Chi-restraints excluded: chain D residue 137 ASN Chi-restraints excluded: chain D residue 163 SER Chi-restraints excluded: chain D residue 169 GLU Chi-restraints excluded: chain D residue 183 GLN Chi-restraints excluded: chain D residue 197 PHE Chi-restraints excluded: chain C residue 70 LYS Chi-restraints excluded: chain C residue 85 ASN Chi-restraints excluded: chain C residue 140 GLN Chi-restraints excluded: chain E residue 58 GLU Chi-restraints excluded: chain E residue 114 MET Chi-restraints excluded: chain E residue 142 ARG Chi-restraints excluded: chain E residue 172 GLU Chi-restraints excluded: chain E residue 191 PHE Chi-restraints excluded: chain F residue 47 VAL Chi-restraints excluded: chain F residue 53 GLU Chi-restraints excluded: chain F residue 108 LEU Chi-restraints excluded: chain F residue 201 GLU Chi-restraints excluded: chain F residue 206 VAL Chi-restraints excluded: chain G residue 3 LEU Chi-restraints excluded: chain G residue 118 LEU Chi-restraints excluded: chain G residue 121 ASN Chi-restraints excluded: chain G residue 125 LEU Chi-restraints excluded: chain G residue 151 GLU Chi-restraints excluded: chain G residue 156 LEU Chi-restraints excluded: chain G residue 176 LEU Chi-restraints excluded: chain G residue 177 ASP Chi-restraints excluded: chain H residue 5 ASP Chi-restraints excluded: chain H residue 7 LEU Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain H residue 42 GLN Chi-restraints excluded: chain H residue 152 LEU Chi-restraints excluded: chain H residue 155 THR Chi-restraints excluded: chain H residue 197 PHE Chi-restraints excluded: chain I residue 85 ASN Chi-restraints excluded: chain I residue 94 LYS Chi-restraints excluded: chain I residue 137 ASN Chi-restraints excluded: chain I residue 169 GLU Chi-restraints excluded: chain I residue 197 PHE Chi-restraints excluded: chain J residue 133 LYS Chi-restraints excluded: chain J residue 140 GLN Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain J residue 206 VAL Chi-restraints excluded: chain K residue 128 LYS Chi-restraints excluded: chain K residue 134 THR Chi-restraints excluded: chain K residue 172 GLU Chi-restraints excluded: chain K residue 191 PHE Chi-restraints excluded: chain L residue 47 VAL Chi-restraints excluded: chain L residue 108 LEU Chi-restraints excluded: chain L residue 201 GLU Chi-restraints excluded: chain L residue 206 VAL Chi-restraints excluded: chain M residue 3 LEU Chi-restraints excluded: chain M residue 36 MET Chi-restraints excluded: chain M residue 121 ASN Chi-restraints excluded: chain M residue 125 LEU Chi-restraints excluded: chain M residue 151 GLU Chi-restraints excluded: chain N residue 5 ASP Chi-restraints excluded: chain N residue 85 ASN Chi-restraints excluded: chain N residue 128 LYS Chi-restraints excluded: chain N residue 131 GLU Chi-restraints excluded: chain N residue 136 LYS Chi-restraints excluded: chain N residue 152 LEU Chi-restraints excluded: chain N residue 162 SER Chi-restraints excluded: chain N residue 173 ASN Chi-restraints excluded: chain N residue 197 PHE Chi-restraints excluded: chain O residue 5 ASP Chi-restraints excluded: chain O residue 40 LEU Chi-restraints excluded: chain O residue 43 LEU Chi-restraints excluded: chain O residue 85 ASN Chi-restraints excluded: chain O residue 94 LYS Chi-restraints excluded: chain O residue 128 LYS Chi-restraints excluded: chain O residue 137 ASN Chi-restraints excluded: chain P residue 33 VAL Chi-restraints excluded: chain P residue 44 ARG Chi-restraints excluded: chain P residue 129 ILE Chi-restraints excluded: chain P residue 140 GLN Chi-restraints excluded: chain P residue 207 GLU Chi-restraints excluded: chain Q residue 27 LYS Chi-restraints excluded: chain Q residue 58 GLU Chi-restraints excluded: chain Q residue 61 LEU Chi-restraints excluded: chain Q residue 134 THR Chi-restraints excluded: chain Q residue 142 ARG Chi-restraints excluded: chain Q residue 191 PHE Chi-restraints excluded: chain R residue 108 LEU Chi-restraints excluded: chain R residue 201 GLU Chi-restraints excluded: chain R residue 206 VAL Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 112 ARG Chi-restraints excluded: chain S residue 121 ASN Chi-restraints excluded: chain S residue 126 GLU Chi-restraints excluded: chain S residue 156 LEU Chi-restraints excluded: chain S residue 177 ASP Chi-restraints excluded: chain T residue 5 ASP Chi-restraints excluded: chain T residue 10 VAL Chi-restraints excluded: chain T residue 56 ARG Chi-restraints excluded: chain T residue 117 ASN Chi-restraints excluded: chain T residue 136 LYS Chi-restraints excluded: chain T residue 152 LEU Chi-restraints excluded: chain T residue 155 THR Chi-restraints excluded: chain T residue 197 PHE Chi-restraints excluded: chain U residue 37 GLN Chi-restraints excluded: chain U residue 43 LEU Chi-restraints excluded: chain U residue 64 ASP Chi-restraints excluded: chain U residue 85 ASN Chi-restraints excluded: chain U residue 128 LYS Chi-restraints excluded: chain U residue 137 ASN Chi-restraints excluded: chain U residue 155 THR Chi-restraints excluded: chain U residue 193 ILE Chi-restraints excluded: chain U residue 197 PHE Chi-restraints excluded: chain V residue 37 GLN Chi-restraints excluded: chain V residue 85 ASN Chi-restraints excluded: chain V residue 108 LEU Chi-restraints excluded: chain V residue 129 ILE Chi-restraints excluded: chain V residue 140 GLN Chi-restraints excluded: chain V residue 155 THR Chi-restraints excluded: chain W residue 58 GLU Chi-restraints excluded: chain W residue 61 LEU Chi-restraints excluded: chain W residue 191 PHE Chi-restraints excluded: chain X residue 47 VAL Chi-restraints excluded: chain X residue 57 THR Chi-restraints excluded: chain X residue 201 GLU Chi-restraints excluded: chain X residue 206 VAL Chi-restraints excluded: chain Y residue 3 LEU Chi-restraints excluded: chain Y residue 10 VAL Chi-restraints excluded: chain Y residue 15 LEU Chi-restraints excluded: chain Y residue 112 ARG Chi-restraints excluded: chain Y residue 118 LEU Chi-restraints excluded: chain Y residue 121 ASN Chi-restraints excluded: chain Y residue 125 LEU Chi-restraints excluded: chain Z residue 5 ASP Chi-restraints excluded: chain Z residue 7 LEU Chi-restraints excluded: chain Z residue 155 THR Chi-restraints excluded: chain Z residue 162 SER Chi-restraints excluded: chain Z residue 172 GLU Chi-restraints excluded: chain Z residue 197 PHE Chi-restraints excluded: chain 0 residue 43 LEU Chi-restraints excluded: chain 0 residue 61 LEU Chi-restraints excluded: chain 0 residue 85 ASN Chi-restraints excluded: chain 0 residue 105 GLN Chi-restraints excluded: chain 0 residue 128 LYS Chi-restraints excluded: chain 0 residue 130 SER Chi-restraints excluded: chain 0 residue 137 ASN Chi-restraints excluded: chain 0 residue 163 SER Chi-restraints excluded: chain 0 residue 197 PHE Chi-restraints excluded: chain 1 residue 70 LYS Chi-restraints excluded: chain 1 residue 77 LEU Chi-restraints excluded: chain 1 residue 85 ASN Chi-restraints excluded: chain 1 residue 108 LEU Chi-restraints excluded: chain 1 residue 129 ILE Chi-restraints excluded: chain 1 residue 140 GLN Chi-restraints excluded: chain 1 residue 172 GLU Chi-restraints excluded: chain 1 residue 183 GLN Chi-restraints excluded: chain 2 residue 38 GLU Chi-restraints excluded: chain 2 residue 58 GLU Chi-restraints excluded: chain 2 residue 117 ASN Chi-restraints excluded: chain 2 residue 134 THR Chi-restraints excluded: chain 2 residue 172 GLU Chi-restraints excluded: chain 2 residue 191 PHE Chi-restraints excluded: chain 3 residue 36 MET Chi-restraints excluded: chain 3 residue 108 LEU Chi-restraints excluded: chain 3 residue 201 GLU Chi-restraints excluded: chain 3 residue 206 VAL Chi-restraints excluded: chain 4 residue 3 LEU Chi-restraints excluded: chain 4 residue 10 VAL Chi-restraints excluded: chain 4 residue 19 VAL Chi-restraints excluded: chain 4 residue 118 LEU Chi-restraints excluded: chain 4 residue 156 LEU Chi-restraints excluded: chain 4 residue 177 ASP Chi-restraints excluded: chain 5 residue 5 ASP Chi-restraints excluded: chain 5 residue 7 LEU Chi-restraints excluded: chain 5 residue 19 VAL Chi-restraints excluded: chain 5 residue 59 GLN Chi-restraints excluded: chain 5 residue 85 ASN Chi-restraints excluded: chain 5 residue 136 LYS Chi-restraints excluded: chain 5 residue 152 LEU Chi-restraints excluded: chain 5 residue 155 THR Chi-restraints excluded: chain 5 residue 172 GLU Chi-restraints excluded: chain 5 residue 197 PHE Chi-restraints excluded: chain 6 residue 43 LEU Chi-restraints excluded: chain 6 residue 85 ASN Chi-restraints excluded: chain 6 residue 128 LYS Chi-restraints excluded: chain 6 residue 137 ASN Chi-restraints excluded: chain 6 residue 163 SER Chi-restraints excluded: chain 6 residue 197 PHE Chi-restraints excluded: chain 7 residue 5 ASP Chi-restraints excluded: chain 7 residue 11 VAL Chi-restraints excluded: chain 7 residue 29 LEU Chi-restraints excluded: chain 7 residue 43 LEU Chi-restraints excluded: chain 7 residue 85 ASN Chi-restraints excluded: chain 7 residue 95 LYS Chi-restraints excluded: chain 7 residue 131 GLU Chi-restraints excluded: chain 7 residue 140 GLN Chi-restraints excluded: chain 8 residue 58 GLU Chi-restraints excluded: chain 8 residue 117 ASN Chi-restraints excluded: chain 8 residue 174 LYS Chi-restraints excluded: chain 8 residue 191 PHE Chi-restraints excluded: chain 9 residue 36 MET Chi-restraints excluded: chain 9 residue 47 VAL Chi-restraints excluded: chain 9 residue 201 GLU Chi-restraints excluded: chain 9 residue 206 VAL Chi-restraints excluded: chain a residue 10 VAL Chi-restraints excluded: chain a residue 118 LEU Chi-restraints excluded: chain a residue 121 ASN Chi-restraints excluded: chain a residue 125 LEU Chi-restraints excluded: chain a residue 168 PHE Chi-restraints excluded: chain a residue 169 GLU Chi-restraints excluded: chain a residue 177 ASP Chi-restraints excluded: chain b residue 5 ASP Chi-restraints excluded: chain b residue 7 LEU Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 136 LYS Chi-restraints excluded: chain b residue 140 GLN Chi-restraints excluded: chain b residue 155 THR Chi-restraints excluded: chain b residue 197 PHE Chi-restraints excluded: chain c residue 85 ASN Chi-restraints excluded: chain c residue 86 LEU Chi-restraints excluded: chain c residue 128 LYS Chi-restraints excluded: chain c residue 137 ASN Chi-restraints excluded: chain c residue 163 SER Chi-restraints excluded: chain c residue 179 GLU Chi-restraints excluded: chain c residue 197 PHE Chi-restraints excluded: chain d residue 37 GLN 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 129 ILE Chi-restraints excluded: chain d residue 172 GLU Chi-restraints excluded: chain e residue 61 LEU Chi-restraints excluded: chain e residue 85 ASN Chi-restraints excluded: chain e residue 117 ASN Chi-restraints excluded: chain e residue 128 LYS Chi-restraints excluded: chain e residue 172 GLU Chi-restraints excluded: chain e residue 191 PHE Chi-restraints excluded: chain f residue 33 VAL Chi-restraints excluded: chain f residue 47 VAL Chi-restraints excluded: chain f residue 108 LEU Chi-restraints excluded: chain f residue 135 LYS Chi-restraints excluded: chain f residue 206 VAL Chi-restraints excluded: chain g residue 10 VAL Chi-restraints excluded: chain g residue 112 ARG Chi-restraints excluded: chain g residue 121 ASN Chi-restraints excluded: chain g residue 156 LEU Chi-restraints excluded: chain h residue 5 ASP Chi-restraints excluded: chain h residue 7 LEU Chi-restraints excluded: chain h residue 19 VAL Chi-restraints excluded: chain h residue 29 LEU Chi-restraints excluded: chain h residue 136 LYS Chi-restraints excluded: chain h residue 151 GLU Chi-restraints excluded: chain h residue 155 THR Chi-restraints excluded: chain h residue 172 GLU Chi-restraints excluded: chain i residue 27 LYS Chi-restraints excluded: chain i residue 37 GLN Chi-restraints excluded: chain i residue 43 LEU Chi-restraints excluded: chain i residue 72 GLU Chi-restraints excluded: chain i residue 85 ASN Chi-restraints excluded: chain i residue 113 THR Chi-restraints excluded: chain i residue 128 LYS Chi-restraints excluded: chain i residue 163 SER Chi-restraints excluded: chain i residue 197 PHE Chi-restraints excluded: chain j residue 5 ASP Chi-restraints excluded: chain j residue 70 LYS Chi-restraints excluded: chain j residue 85 ASN Chi-restraints excluded: chain j residue 140 GLN Chi-restraints excluded: chain k residue 58 GLU Chi-restraints excluded: chain k residue 136 LYS Chi-restraints excluded: chain k residue 191 PHE Chi-restraints excluded: chain l residue 38 GLU Chi-restraints excluded: chain l residue 53 GLU Chi-restraints excluded: chain l residue 108 LEU Chi-restraints excluded: chain l residue 206 VAL Chi-restraints excluded: chain m residue 3 LEU Chi-restraints excluded: chain m residue 10 VAL Chi-restraints excluded: chain m residue 36 MET Chi-restraints excluded: chain m residue 112 ARG Chi-restraints excluded: chain m residue 165 THR Chi-restraints excluded: chain m residue 177 ASP Chi-restraints excluded: chain m residue 182 SER Chi-restraints excluded: chain n residue 5 ASP Chi-restraints excluded: chain n residue 7 LEU Chi-restraints excluded: chain n residue 45 GLN Chi-restraints excluded: chain n residue 85 ASN Chi-restraints excluded: chain n residue 136 LYS Chi-restraints excluded: chain n residue 138 MET Chi-restraints excluded: chain n residue 152 LEU Chi-restraints excluded: chain n residue 155 THR Chi-restraints excluded: chain n residue 197 PHE Chi-restraints excluded: chain o residue 85 ASN Chi-restraints excluded: chain o residue 128 LYS Chi-restraints excluded: chain o residue 169 GLU Chi-restraints excluded: chain o residue 179 GLU Chi-restraints excluded: chain o residue 197 PHE Chi-restraints excluded: chain p residue 85 ASN Chi-restraints excluded: chain p residue 108 LEU Chi-restraints excluded: chain p residue 116 GLU Chi-restraints excluded: chain p residue 129 ILE Chi-restraints excluded: chain p residue 140 GLN Chi-restraints excluded: chain q residue 117 ASN Chi-restraints excluded: chain q residue 128 LYS Chi-restraints excluded: chain q residue 172 GLU Chi-restraints excluded: chain q residue 191 PHE Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 85 ASN Chi-restraints excluded: chain r residue 201 GLU Chi-restraints excluded: chain r residue 206 VAL Chi-restraints excluded: chain s residue 3 LEU Chi-restraints excluded: chain s residue 121 ASN Chi-restraints excluded: chain s residue 156 LEU Chi-restraints excluded: chain s residue 176 LEU Chi-restraints excluded: chain s residue 197 PHE Chi-restraints excluded: chain t residue 5 ASP Chi-restraints excluded: chain t residue 7 LEU Chi-restraints excluded: chain t residue 19 VAL Chi-restraints excluded: chain t residue 29 LEU Chi-restraints excluded: chain t residue 36 MET Chi-restraints excluded: chain t residue 85 ASN Chi-restraints excluded: chain t residue 136 LYS Chi-restraints excluded: chain t residue 197 PHE Chi-restraints excluded: chain u residue 5 ASP Chi-restraints excluded: chain u residue 85 ASN Chi-restraints excluded: chain u residue 128 LYS Chi-restraints excluded: chain u residue 137 ASN Chi-restraints excluded: chain u residue 163 SER Chi-restraints excluded: chain u residue 169 GLU Chi-restraints excluded: chain u residue 193 ILE Chi-restraints excluded: chain u residue 197 PHE Chi-restraints excluded: chain v residue 117 ASN Chi-restraints excluded: chain v residue 140 GLN Chi-restraints excluded: chain v residue 155 THR Chi-restraints excluded: chain v residue 172 GLU Chi-restraints excluded: chain w residue 38 GLU Chi-restraints excluded: chain w residue 58 GLU Chi-restraints excluded: chain w residue 111 GLN Chi-restraints excluded: chain w residue 117 ASN Chi-restraints excluded: chain w residue 191 PHE Chi-restraints excluded: chain x residue 47 VAL Chi-restraints excluded: chain x residue 108 LEU Chi-restraints excluded: chain y residue 3 LEU Chi-restraints excluded: chain y residue 10 VAL Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain y residue 121 ASN Chi-restraints excluded: chain y residue 125 LEU Chi-restraints excluded: chain y residue 142 ARG Chi-restraints excluded: chain y residue 156 LEU Chi-restraints excluded: chain y residue 176 LEU Chi-restraints excluded: chain z residue 4 PHE Chi-restraints excluded: chain z residue 5 ASP Chi-restraints excluded: chain z residue 7 LEU Chi-restraints excluded: chain z residue 14 ASN Chi-restraints excluded: chain z residue 29 LEU Chi-restraints excluded: chain z residue 36 MET Chi-restraints excluded: chain z residue 138 MET Chi-restraints excluded: chain z residue 156 LEU Chi-restraints excluded: chain z residue 162 SER Chi-restraints excluded: chain z residue 197 PHE Chi-restraints excluded: chain AA residue 33 VAL Chi-restraints excluded: chain AA residue 50 THR Chi-restraints excluded: chain AA residue 85 ASN Chi-restraints excluded: chain AA residue 128 LYS Chi-restraints excluded: chain AA residue 139 LEU Chi-restraints excluded: chain AA residue 163 SER Chi-restraints excluded: chain AA residue 169 GLU Chi-restraints excluded: chain AA residue 197 PHE Chi-restraints excluded: chain AB residue 45 GLN Chi-restraints excluded: chain AB residue 85 ASN Chi-restraints excluded: chain AB residue 95 LYS Chi-restraints excluded: chain AB residue 96 SER Chi-restraints excluded: chain AB residue 130 SER Chi-restraints excluded: chain AC residue 117 ASN Chi-restraints excluded: chain AC residue 128 LYS Chi-restraints excluded: chain AC residue 172 GLU Chi-restraints excluded: chain AC residue 191 PHE Chi-restraints excluded: chain AD residue 47 VAL Chi-restraints excluded: chain AD residue 85 ASN Chi-restraints excluded: chain AD residue 138 MET Chi-restraints excluded: chain AD residue 201 GLU Chi-restraints excluded: chain AD residue 206 VAL Chi-restraints excluded: chain AE residue 10 VAL Chi-restraints excluded: chain AE residue 19 VAL Chi-restraints excluded: chain AE residue 112 ARG Chi-restraints excluded: chain AE residue 176 LEU Chi-restraints excluded: chain AE residue 182 SER Chi-restraints excluded: chain AF residue 5 ASP Chi-restraints excluded: chain AF residue 7 LEU Chi-restraints excluded: chain AF residue 85 ASN Chi-restraints excluded: chain AF residue 96 SER Chi-restraints excluded: chain AF residue 136 LYS Chi-restraints excluded: chain AF residue 152 LEU Chi-restraints excluded: chain AF residue 155 THR Chi-restraints excluded: chain AF residue 162 SER Chi-restraints excluded: chain AF residue 197 PHE Chi-restraints excluded: chain AG residue 63 GLN Chi-restraints excluded: chain AG residue 85 ASN Chi-restraints excluded: chain AG residue 128 LYS Chi-restraints excluded: chain AG residue 197 PHE Chi-restraints excluded: chain AH residue 96 SER Chi-restraints excluded: chain AH residue 108 LEU Chi-restraints excluded: chain AH residue 129 ILE Chi-restraints excluded: chain AH residue 130 SER Chi-restraints excluded: chain AH residue 131 GLU Chi-restraints excluded: chain AH residue 133 LYS Chi-restraints excluded: chain AH residue 140 GLN Chi-restraints excluded: chain AI residue 85 ASN Chi-restraints excluded: chain AI residue 117 ASN Chi-restraints excluded: chain AI residue 134 THR Chi-restraints excluded: chain AI residue 172 GLU Chi-restraints excluded: chain AI residue 191 PHE Chi-restraints excluded: chain AK residue 3 LEU Chi-restraints excluded: chain AK residue 55 LYS Chi-restraints excluded: chain AK residue 112 ARG Chi-restraints excluded: chain AK residue 121 ASN Chi-restraints excluded: chain AK residue 152 LEU Chi-restraints excluded: chain AK residue 156 LEU Chi-restraints excluded: chain AK residue 177 ASP Chi-restraints excluded: chain AK residue 199 GLN Chi-restraints excluded: chain AL residue 5 ASP Chi-restraints excluded: chain AL residue 85 ASN Chi-restraints excluded: chain AL residue 117 ASN Chi-restraints excluded: chain AL residue 131 GLU Chi-restraints excluded: chain AL residue 136 LYS Chi-restraints excluded: chain AL residue 152 LEU Chi-restraints excluded: chain AL residue 155 THR Chi-restraints excluded: chain AL residue 162 SER Chi-restraints excluded: chain AL residue 213 LEU Chi-restraints excluded: chain AM residue 63 GLN Chi-restraints excluded: chain AM residue 85 ASN Chi-restraints excluded: chain AM residue 128 LYS Chi-restraints excluded: chain AM residue 163 SER Chi-restraints excluded: chain AM residue 169 GLU Chi-restraints excluded: chain AM residue 183 GLN Chi-restraints excluded: chain AM residue 197 PHE Chi-restraints excluded: chain AN residue 27 LYS Chi-restraints excluded: chain AN residue 85 ASN Chi-restraints excluded: chain AN residue 121 ASN Chi-restraints excluded: chain AN residue 133 LYS Chi-restraints excluded: chain AN residue 183 GLN Chi-restraints excluded: chain AO residue 33 VAL Chi-restraints excluded: chain AO residue 117 ASN Chi-restraints excluded: chain AO residue 128 LYS Chi-restraints excluded: chain AO residue 133 LYS Chi-restraints excluded: chain AO residue 172 GLU Chi-restraints excluded: chain AO residue 191 PHE Chi-restraints excluded: chain AP residue 33 VAL Chi-restraints excluded: chain AP residue 47 VAL Chi-restraints excluded: chain AP residue 57 THR Chi-restraints excluded: chain AP residue 108 LEU Chi-restraints excluded: chain AP residue 128 LYS Chi-restraints excluded: chain AP residue 206 VAL Chi-restraints excluded: chain AQ residue 3 LEU Chi-restraints excluded: chain AQ residue 10 VAL Chi-restraints excluded: chain AQ residue 15 LEU Chi-restraints excluded: chain AQ residue 88 ARG Chi-restraints excluded: chain AQ residue 121 ASN Chi-restraints excluded: chain AQ residue 156 LEU Chi-restraints excluded: chain AR residue 5 ASP Chi-restraints excluded: chain AR residue 7 LEU Chi-restraints excluded: chain AR residue 117 ASN Chi-restraints excluded: chain AR residue 131 GLU Chi-restraints excluded: chain AR residue 136 LYS Chi-restraints excluded: chain AR residue 138 MET Chi-restraints excluded: chain AR residue 152 LEU Chi-restraints excluded: chain AR residue 155 THR Chi-restraints excluded: chain AR residue 197 PHE Chi-restraints excluded: chain AS residue 5 ASP Chi-restraints excluded: chain AS residue 64 ASP Chi-restraints excluded: chain AS residue 85 ASN Chi-restraints excluded: chain AS residue 93 ARG Chi-restraints excluded: chain AS residue 128 LYS Chi-restraints excluded: chain AS residue 137 ASN Chi-restraints excluded: chain AS residue 163 SER Chi-restraints excluded: chain AT residue 37 GLN Chi-restraints excluded: chain AT residue 85 ASN Chi-restraints excluded: chain AT residue 108 LEU Chi-restraints excluded: chain AT residue 137 ASN Chi-restraints excluded: chain AU residue 58 GLU Chi-restraints excluded: chain AU residue 94 LYS Chi-restraints excluded: chain AU residue 117 ASN Chi-restraints excluded: chain AU residue 128 LYS Chi-restraints excluded: chain AU residue 133 LYS Chi-restraints excluded: chain AU residue 142 ARG Chi-restraints excluded: chain AU residue 172 GLU Chi-restraints excluded: chain AU residue 191 PHE Chi-restraints excluded: chain AV residue 40 LEU Chi-restraints excluded: chain AV residue 47 VAL Chi-restraints excluded: chain AV residue 108 LEU Chi-restraints excluded: chain AV residue 201 GLU Chi-restraints excluded: chain AV residue 206 VAL Chi-restraints excluded: chain AW residue 10 VAL Chi-restraints excluded: chain AW residue 14 ASN Chi-restraints excluded: chain AW residue 15 LEU Chi-restraints excluded: chain AW residue 19 VAL Chi-restraints excluded: chain AW residue 112 ARG Chi-restraints excluded: chain AW residue 121 ASN Chi-restraints excluded: chain AW residue 176 LEU Chi-restraints excluded: chain AX residue 5 ASP Chi-restraints excluded: chain AX residue 7 LEU Chi-restraints excluded: chain AX residue 29 LEU Chi-restraints excluded: chain AX residue 94 LYS Chi-restraints excluded: chain AX residue 136 LYS Chi-restraints excluded: chain AX residue 140 GLN Chi-restraints excluded: chain AX residue 152 LEU Chi-restraints excluded: chain AX residue 155 THR Chi-restraints excluded: chain AX residue 197 PHE Chi-restraints excluded: chain AX residue 213 LEU Chi-restraints excluded: chain AY residue 37 GLN Chi-restraints excluded: chain AY residue 64 ASP Chi-restraints excluded: chain AY residue 72 GLU Chi-restraints excluded: chain AY residue 85 ASN Chi-restraints excluded: chain AY residue 128 LYS Chi-restraints excluded: chain AY residue 136 LYS Chi-restraints excluded: chain AY residue 137 ASN Chi-restraints excluded: chain AY residue 163 SER Chi-restraints excluded: chain AY residue 169 GLU Chi-restraints excluded: chain AZ residue 85 ASN Chi-restraints excluded: chain AZ residue 117 ASN Chi-restraints excluded: chain AZ residue 140 GLN Chi-restraints excluded: chain AZ residue 172 GLU Chi-restraints excluded: chain A0 residue 33 VAL Chi-restraints excluded: chain A0 residue 58 GLU Chi-restraints excluded: chain A0 residue 61 LEU Chi-restraints excluded: chain A0 residue 117 ASN Chi-restraints excluded: chain A0 residue 134 THR Chi-restraints excluded: chain A0 residue 172 GLU Chi-restraints excluded: chain A0 residue 191 PHE Chi-restraints excluded: chain A0 residue 193 ILE Chi-restraints excluded: chain A1 residue 33 VAL Chi-restraints excluded: chain A1 residue 47 VAL Chi-restraints excluded: chain A1 residue 108 LEU Chi-restraints excluded: chain A1 residue 201 GLU Chi-restraints excluded: chain A1 residue 206 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1890 random chunks: chunk 614 optimal weight: 1.9990 chunk 1645 optimal weight: 6.9990 chunk 361 optimal weight: 0.9990 chunk 1072 optimal weight: 2.9990 chunk 450 optimal weight: 0.7980 chunk 1828 optimal weight: 6.9990 chunk 1518 optimal weight: 7.9990 chunk 846 optimal weight: 4.9990 chunk 152 optimal weight: 0.9980 chunk 604 optimal weight: 6.9990 chunk 960 optimal weight: 5.9990 overall best weight: 1.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 59 GLN ** B 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 66 GLN ** D 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 173 ASN ** D 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 31 GLN E 66 GLN E 117 ASN ** E 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 62 ASN ** F 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 140 GLN ** I 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 31 GLN ** K 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 140 GLN ** L 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 195 ASN ** M 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 59 GLN ** N 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 66 GLN ** O 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 45 GLN ** Q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 111 GLN ** R 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 45 GLN U 14 ASN ** U 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 111 GLN ** X 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 137 ASN ** 0 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 59 GLN ** 8 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 121 ASN ** 8 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 66 GLN e 85 ASN ** e 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 121 ASN ** f 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 59 GLN ** h 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 196 GLN ** n 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 121 ASN q 140 GLN q 199 GLN ** r 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 59 GLN ** t 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 195 ASN ** 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 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 199 GLN ** x 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 199 GLN ** y 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 45 GLN ** z 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 154 GLN ** AB 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 121 ASN AF 59 GLN ** AF 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AH 14 ASN ** AH 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 45 GLN ** AI 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 85 ASN ** AL 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 140 GLN ** AN 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 195 ASN ** AP 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 59 GLN ** AR 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 59 GLN ** AS 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 140 GLN ** AU 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 62 ASN ** AV 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 154 GLN ** AW 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 153 GLN ** AY 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 45 GLN ** A0 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 48 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5676 moved from start: 0.9276 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 149055 Z= 0.243 Angle : 0.907 15.559 200100 Z= 0.467 Chirality : 0.043 0.426 23205 Planarity : 0.004 0.074 26775 Dihedral : 7.290 179.402 20805 Min Nonbonded Distance : 2.038 Molprobity Statistics. All-atom Clashscore : 28.51 Ramachandran Plot: Outliers : 0.20 % Allowed : 1.25 % Favored : 98.56 % Rotamer: Outliers : 4.80 % Allowed : 32.05 % Favored : 63.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.67 (0.06), residues: 19110 helix: 1.99 (0.04), residues: 17880 sheet: None (None), residues: 0 loop : -1.43 (0.16), residues: 1230 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP u 71 PHE 0.042 0.002 PHEAL 191 TYR 0.033 0.001 TYR G 104 ARG 0.011 0.001 ARG b 112 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38220 Ramachandran restraints generated. 19110 Oldfield, 0 Emsley, 19110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38220 Ramachandran restraints generated. 19110 Oldfield, 0 Emsley, 19110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 6271 residues out of total 15075 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 723 poor density : 5548 time to evaluate : 13.102 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: A 36 MET cc_start: 0.5336 (ppp) cc_final: 0.5013 (ppp) REVERT: B 36 MET cc_start: 0.5417 (ppp) cc_final: 0.5039 (ppp) REVERT: D 16 ASN cc_start: 0.6032 (t0) cc_final: 0.5754 (t0) REVERT: G 17 ASP cc_start: 0.5983 (p0) cc_final: 0.5480 (p0) REVERT: G 36 MET cc_start: 0.4208 (ppp) cc_final: 0.3847 (ppp) REVERT: G 88 ARG cc_start: 0.3841 (OUTLIER) cc_final: 0.3569 (tpt90) REVERT: H 129 ILE cc_start: 0.6933 (mm) cc_final: 0.6451 (mm) REVERT: I 16 ASN cc_start: 0.6120 (t0) cc_final: 0.5867 (t0) REVERT: M 36 MET cc_start: 0.5084 (OUTLIER) cc_final: 0.4882 (ppp) REVERT: M 178 MET cc_start: 0.5713 (mpp) cc_final: 0.5363 (mpp) REVERT: N 17 ASP cc_start: 0.5655 (p0) cc_final: 0.4740 (p0) REVERT: N 26 GLU cc_start: 0.5558 (mm-30) cc_final: 0.5219 (mm-30) REVERT: N 36 MET cc_start: 0.5035 (ppp) cc_final: 0.4642 (ppp) REVERT: O 16 ASN cc_start: 0.6086 (t0) cc_final: 0.5714 (t0) REVERT: S 112 ARG cc_start: 0.4655 (OUTLIER) cc_final: 0.4002 (mmp-170) REVERT: T 17 ASP cc_start: 0.5301 (p0) cc_final: 0.4357 (p0) REVERT: U 35 ASP cc_start: 0.5325 (m-30) cc_final: 0.5056 (m-30) REVERT: V 23 GLU cc_start: 0.7163 (OUTLIER) cc_final: 0.6824 (tm-30) REVERT: 0 16 ASN cc_start: 0.6233 (t0) cc_final: 0.5913 (t0) REVERT: 0 129 ILE cc_start: 0.7108 (mt) cc_final: 0.6614 (mt) REVERT: 3 171 MET cc_start: 0.2690 (ppp) cc_final: 0.2409 (ppp) REVERT: 4 175 VAL cc_start: 0.6791 (t) cc_final: 0.6466 (t) REVERT: 5 17 ASP cc_start: 0.5675 (p0) cc_final: 0.4342 (p0) REVERT: 5 26 GLU cc_start: 0.5913 (mm-30) cc_final: 0.5538 (mm-30) REVERT: 6 21 LYS cc_start: 0.6124 (pttm) cc_final: 0.5348 (pttm) REVERT: 6 64 ASP cc_start: 0.4583 (p0) cc_final: 0.4177 (p0) REVERT: 7 29 LEU cc_start: 0.6502 (OUTLIER) cc_final: 0.6198 (tp) REVERT: 8 99 ASP cc_start: 0.5111 (p0) cc_final: 0.4209 (p0) REVERT: d 27 LYS cc_start: 0.5802 (mtpt) cc_final: 0.5312 (mtpt) REVERT: g 85 ASN cc_start: 0.5266 (p0) cc_final: 0.4862 (p0) REVERT: g 112 ARG cc_start: 0.4901 (OUTLIER) cc_final: 0.4500 (mmt180) REVERT: i 171 MET cc_start: 0.5009 (mmm) cc_final: 0.4570 (mmm) REVERT: m 112 ARG cc_start: 0.4453 (OUTLIER) cc_final: 0.4108 (mmt180) REVERT: m 169 GLU cc_start: 0.5441 (mm-30) cc_final: 0.5109 (mm-30) REVERT: n 129 ILE cc_start: 0.7251 (mm) cc_final: 0.6745 (mm) REVERT: t 17 ASP cc_start: 0.6147 (p0) cc_final: 0.5581 (p0) REVERT: y 11 VAL cc_start: 0.7458 (t) cc_final: 0.7211 (t) REVERT: y 178 MET cc_start: 0.5612 (mpp) cc_final: 0.5190 (mpp) REVERT: z 4 PHE cc_start: 0.6024 (OUTLIER) cc_final: 0.5706 (m-80) REVERT: z 195 ASN cc_start: 0.5361 (OUTLIER) cc_final: 0.5143 (t0) REVERT: AB 10 VAL cc_start: 0.7195 (t) cc_final: 0.6934 (t) REVERT: AC 99 ASP cc_start: 0.4759 (p0) cc_final: 0.3490 (p0) REVERT: AD 43 LEU cc_start: 0.6056 (pp) cc_final: 0.5845 (pp) REVERT: AD 138 MET cc_start: 0.1979 (OUTLIER) cc_final: 0.1652 (ptp) REVERT: AG 27 LYS cc_start: 0.5725 (mtpp) cc_final: 0.5340 (mtpp) REVERT: AI 135 LYS cc_start: 0.4944 (tppt) cc_final: 0.4722 (tppt) REVERT: AJ 135 LYS cc_start: 0.4723 (tttt) cc_final: 0.4212 (tttt) REVERT: AL 16 ASN cc_start: 0.6462 (m110) cc_final: 0.6174 (m110) REVERT: AM 16 ASN cc_start: 0.6083 (t0) cc_final: 0.5645 (t0) REVERT: AO 137 ASN cc_start: 0.6317 (p0) cc_final: 0.5981 (p0) REVERT: AO 174 LYS cc_start: 0.5680 (tptp) cc_final: 0.5414 (tptp) REVERT: AP 95 LYS cc_start: 0.5843 (tppt) cc_final: 0.5585 (tppt) REVERT: AR 17 ASP cc_start: 0.5797 (p0) cc_final: 0.5394 (p0) REVERT: AS 26 GLU cc_start: 0.4704 (pm20) cc_final: 0.4465 (pm20) REVERT: AS 27 LYS cc_start: 0.5937 (mtpp) cc_final: 0.5578 (mtpp) REVERT: AU 201 GLU cc_start: 0.3515 (pt0) cc_final: 0.3307 (pt0) REVERT: AW 17 ASP cc_start: 0.5852 (p0) cc_final: 0.5613 (p0) REVERT: AW 112 ARG cc_start: 0.5349 (OUTLIER) cc_final: 0.5033 (mmt180) REVERT: AW 175 VAL cc_start: 0.6942 (t) cc_final: 0.6615 (t) REVERT: AW 201 GLU cc_start: 0.3557 (OUTLIER) cc_final: 0.3195 (mm-30) REVERT: AX 17 ASP cc_start: 0.5803 (p0) cc_final: 0.5586 (p0) REVERT: AX 136 LYS cc_start: 0.7556 (OUTLIER) cc_final: 0.7243 (ptmm) REVERT: AZ 29 LEU cc_start: 0.6735 (OUTLIER) cc_final: 0.6436 (tp) outliers start: 723 outliers final: 542 residues processed: 5841 average time/residue: 1.2156 time to fit residues: 12251.1856 Evaluate side-chains 5595 residues out of total 15075 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 556 poor density : 5039 time to evaluate : 13.085 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 121 ASN Chi-restraints excluded: chain A residue 156 LEU Chi-restraints excluded: chain B residue 5 ASP Chi-restraints excluded: chain B residue 15 LEU Chi-restraints excluded: chain B residue 85 ASN Chi-restraints excluded: chain B residue 131 GLU Chi-restraints excluded: chain B residue 138 MET Chi-restraints excluded: chain B residue 139 LEU Chi-restraints excluded: chain B residue 152 LEU Chi-restraints excluded: chain B residue 155 THR Chi-restraints excluded: chain B residue 197 PHE Chi-restraints excluded: chain D residue 43 LEU Chi-restraints excluded: chain D residue 85 ASN Chi-restraints excluded: chain D residue 128 LYS Chi-restraints excluded: chain D residue 163 SER Chi-restraints excluded: chain D residue 169 GLU Chi-restraints excluded: chain D residue 183 GLN Chi-restraints excluded: chain D residue 197 PHE Chi-restraints excluded: chain C residue 70 LYS Chi-restraints excluded: chain C residue 136 LYS Chi-restraints excluded: chain C residue 140 GLN Chi-restraints excluded: chain C residue 172 GLU Chi-restraints excluded: chain E residue 58 GLU Chi-restraints excluded: chain E residue 114 MET Chi-restraints excluded: chain E residue 117 ASN Chi-restraints excluded: chain E residue 142 ARG Chi-restraints excluded: chain E residue 172 GLU Chi-restraints excluded: chain E residue 191 PHE Chi-restraints excluded: chain F residue 47 VAL Chi-restraints excluded: chain F residue 53 GLU Chi-restraints excluded: chain G residue 3 LEU Chi-restraints excluded: chain G residue 88 ARG Chi-restraints excluded: chain G residue 118 LEU Chi-restraints excluded: chain G residue 121 ASN Chi-restraints excluded: chain G residue 156 LEU Chi-restraints excluded: chain G residue 177 ASP Chi-restraints excluded: chain H residue 5 ASP Chi-restraints excluded: chain H residue 7 LEU Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain H residue 152 LEU Chi-restraints excluded: chain H residue 155 THR Chi-restraints excluded: chain H residue 197 PHE Chi-restraints excluded: chain I residue 85 ASN Chi-restraints excluded: chain I residue 94 LYS Chi-restraints excluded: chain I residue 128 LYS Chi-restraints excluded: chain I residue 137 ASN Chi-restraints excluded: chain I residue 163 SER Chi-restraints excluded: chain I residue 169 GLU Chi-restraints excluded: chain I residue 197 PHE Chi-restraints excluded: chain J residue 37 GLN Chi-restraints excluded: chain J residue 85 ASN Chi-restraints excluded: chain J residue 108 LEU Chi-restraints excluded: chain J residue 133 LYS Chi-restraints excluded: chain J residue 140 GLN Chi-restraints excluded: chain J residue 172 GLU Chi-restraints excluded: chain J residue 183 GLN Chi-restraints excluded: chain K residue 104 TYR Chi-restraints excluded: chain K residue 142 ARG Chi-restraints excluded: chain K residue 172 GLU Chi-restraints excluded: chain K residue 191 PHE Chi-restraints excluded: chain L residue 47 VAL Chi-restraints excluded: chain L residue 108 LEU Chi-restraints excluded: chain L residue 201 GLU Chi-restraints excluded: chain M residue 3 LEU Chi-restraints excluded: chain M residue 36 MET Chi-restraints excluded: chain M residue 121 ASN Chi-restraints excluded: chain M residue 151 GLU Chi-restraints excluded: chain M residue 156 LEU Chi-restraints excluded: chain M residue 177 ASP Chi-restraints excluded: chain N residue 5 ASP Chi-restraints excluded: chain N residue 85 ASN Chi-restraints excluded: chain N residue 131 GLU Chi-restraints excluded: chain N residue 136 LYS Chi-restraints excluded: chain N residue 152 LEU Chi-restraints excluded: chain N residue 155 THR Chi-restraints excluded: chain N residue 162 SER Chi-restraints excluded: chain N residue 197 PHE Chi-restraints excluded: chain O residue 5 ASP Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 85 ASN Chi-restraints excluded: chain O residue 128 LYS Chi-restraints excluded: chain O residue 165 THR Chi-restraints excluded: chain P residue 33 VAL Chi-restraints excluded: chain P residue 37 GLN Chi-restraints excluded: chain P residue 85 ASN Chi-restraints excluded: chain P residue 129 ILE Chi-restraints excluded: chain P residue 133 LYS Chi-restraints excluded: chain P residue 140 GLN Chi-restraints excluded: chain P residue 183 GLN Chi-restraints excluded: chain P residue 207 GLU Chi-restraints excluded: chain Q residue 58 GLU Chi-restraints excluded: chain Q residue 134 THR Chi-restraints excluded: chain Q residue 136 LYS Chi-restraints excluded: chain Q residue 191 PHE Chi-restraints excluded: chain R residue 108 LEU Chi-restraints excluded: chain R residue 201 GLU Chi-restraints excluded: chain R residue 206 VAL Chi-restraints excluded: chain S residue 3 LEU Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 19 VAL Chi-restraints excluded: chain S residue 112 ARG Chi-restraints excluded: chain S residue 121 ASN Chi-restraints excluded: chain S residue 126 GLU Chi-restraints excluded: chain S residue 156 LEU Chi-restraints excluded: chain S residue 177 ASP Chi-restraints excluded: chain T residue 5 ASP Chi-restraints excluded: chain T residue 28 VAL Chi-restraints excluded: chain T residue 45 GLN Chi-restraints excluded: chain T residue 117 ASN Chi-restraints excluded: chain T residue 136 LYS Chi-restraints excluded: chain T residue 152 LEU Chi-restraints excluded: chain T residue 155 THR Chi-restraints excluded: chain T residue 197 PHE Chi-restraints excluded: chain U residue 37 GLN Chi-restraints excluded: chain U residue 43 LEU Chi-restraints excluded: chain U residue 64 ASP Chi-restraints excluded: chain U residue 85 ASN Chi-restraints excluded: chain U residue 128 LYS Chi-restraints excluded: chain U residue 137 ASN Chi-restraints excluded: chain U residue 163 SER Chi-restraints excluded: chain U residue 169 GLU Chi-restraints excluded: chain U residue 197 PHE Chi-restraints excluded: chain V residue 23 GLU Chi-restraints excluded: chain V residue 37 GLN Chi-restraints excluded: chain V residue 85 ASN Chi-restraints excluded: chain V residue 108 LEU Chi-restraints excluded: chain V residue 129 ILE Chi-restraints excluded: chain V residue 133 LYS Chi-restraints excluded: chain V residue 140 GLN Chi-restraints excluded: chain W residue 58 GLU Chi-restraints excluded: chain W residue 61 LEU Chi-restraints excluded: chain W residue 85 ASN Chi-restraints excluded: chain W residue 172 GLU Chi-restraints excluded: chain W residue 191 PHE Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 57 THR Chi-restraints excluded: chain X residue 201 GLU Chi-restraints excluded: chain X residue 206 VAL Chi-restraints excluded: chain Y residue 3 LEU Chi-restraints excluded: chain Y residue 10 VAL Chi-restraints excluded: chain Y residue 15 LEU Chi-restraints excluded: chain Y residue 36 MET Chi-restraints excluded: chain Y residue 112 ARG Chi-restraints excluded: chain Y residue 118 LEU Chi-restraints excluded: chain Y residue 121 ASN Chi-restraints excluded: chain Y residue 177 ASP Chi-restraints excluded: chain Z residue 5 ASP Chi-restraints excluded: chain Z residue 7 LEU Chi-restraints excluded: chain Z residue 29 LEU Chi-restraints excluded: chain Z residue 138 MET Chi-restraints excluded: chain Z residue 155 THR Chi-restraints excluded: chain Z residue 162 SER Chi-restraints excluded: chain Z residue 172 GLU Chi-restraints excluded: chain Z residue 197 PHE Chi-restraints excluded: chain 0 residue 37 GLN Chi-restraints excluded: chain 0 residue 43 LEU Chi-restraints excluded: chain 0 residue 61 LEU Chi-restraints excluded: chain 0 residue 63 GLN Chi-restraints excluded: chain 0 residue 85 ASN Chi-restraints excluded: chain 0 residue 105 GLN Chi-restraints excluded: chain 0 residue 128 LYS Chi-restraints excluded: chain 0 residue 137 ASN Chi-restraints excluded: chain 0 residue 163 SER Chi-restraints excluded: chain 0 residue 197 PHE Chi-restraints excluded: chain 1 residue 27 LYS Chi-restraints excluded: chain 1 residue 37 GLN Chi-restraints excluded: chain 1 residue 70 LYS Chi-restraints excluded: chain 1 residue 77 LEU Chi-restraints excluded: chain 1 residue 85 ASN Chi-restraints excluded: chain 1 residue 108 LEU Chi-restraints excluded: chain 1 residue 129 ILE Chi-restraints excluded: chain 1 residue 140 GLN Chi-restraints excluded: chain 1 residue 173 ASN Chi-restraints excluded: chain 1 residue 183 GLN Chi-restraints excluded: chain 2 residue 58 GLU Chi-restraints excluded: chain 2 residue 117 ASN Chi-restraints excluded: chain 2 residue 134 THR Chi-restraints excluded: chain 2 residue 172 GLU Chi-restraints excluded: chain 2 residue 191 PHE Chi-restraints excluded: chain 3 residue 42 GLN Chi-restraints excluded: chain 3 residue 108 LEU Chi-restraints excluded: chain 3 residue 201 GLU Chi-restraints excluded: chain 3 residue 206 VAL Chi-restraints excluded: chain 4 residue 3 LEU Chi-restraints excluded: chain 4 residue 10 VAL Chi-restraints excluded: chain 4 residue 118 LEU Chi-restraints excluded: chain 4 residue 121 ASN Chi-restraints excluded: chain 4 residue 126 GLU Chi-restraints excluded: chain 4 residue 156 LEU Chi-restraints excluded: chain 4 residue 177 ASP Chi-restraints excluded: chain 4 residue 188 LEU Chi-restraints excluded: chain 5 residue 5 ASP Chi-restraints excluded: chain 5 residue 7 LEU Chi-restraints excluded: chain 5 residue 19 VAL Chi-restraints excluded: chain 5 residue 45 GLN Chi-restraints excluded: chain 5 residue 85 ASN Chi-restraints excluded: chain 5 residue 136 LYS Chi-restraints excluded: chain 5 residue 152 LEU Chi-restraints excluded: chain 5 residue 155 THR Chi-restraints excluded: chain 5 residue 172 GLU Chi-restraints excluded: chain 5 residue 197 PHE Chi-restraints excluded: chain 6 residue 85 ASN Chi-restraints excluded: chain 6 residue 128 LYS Chi-restraints excluded: chain 6 residue 137 ASN Chi-restraints excluded: chain 6 residue 163 SER Chi-restraints excluded: chain 6 residue 169 GLU Chi-restraints excluded: chain 6 residue 197 PHE Chi-restraints excluded: chain 7 residue 5 ASP Chi-restraints excluded: chain 7 residue 11 VAL Chi-restraints excluded: chain 7 residue 29 LEU Chi-restraints excluded: chain 7 residue 37 GLN Chi-restraints excluded: chain 7 residue 85 ASN Chi-restraints excluded: chain 7 residue 108 LEU Chi-restraints excluded: chain 7 residue 131 GLU Chi-restraints excluded: chain 7 residue 140 GLN Chi-restraints excluded: chain 8 residue 58 GLU Chi-restraints excluded: chain 8 residue 117 ASN Chi-restraints excluded: chain 8 residue 174 LYS Chi-restraints excluded: chain 8 residue 191 PHE Chi-restraints excluded: chain 9 residue 36 MET Chi-restraints excluded: chain 9 residue 47 VAL Chi-restraints excluded: chain 9 residue 201 GLU Chi-restraints excluded: chain 9 residue 206 VAL Chi-restraints excluded: chain a residue 121 ASN Chi-restraints excluded: chain a residue 156 LEU Chi-restraints excluded: chain a residue 168 PHE Chi-restraints excluded: chain a residue 169 GLU Chi-restraints excluded: chain a residue 177 ASP Chi-restraints excluded: chain b residue 5 ASP Chi-restraints excluded: chain b residue 7 LEU Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 112 ARG Chi-restraints excluded: chain b residue 136 LYS Chi-restraints excluded: chain b residue 152 LEU Chi-restraints excluded: chain b residue 155 THR Chi-restraints excluded: chain b residue 162 SER Chi-restraints excluded: chain b residue 197 PHE Chi-restraints excluded: chain c residue 85 ASN Chi-restraints excluded: chain c residue 86 LEU Chi-restraints excluded: chain c residue 128 LYS Chi-restraints excluded: chain c residue 137 ASN Chi-restraints excluded: chain c residue 163 SER Chi-restraints excluded: chain c residue 169 GLU Chi-restraints excluded: chain c residue 179 GLU Chi-restraints excluded: chain c residue 197 PHE Chi-restraints excluded: chain d residue 37 GLN 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 171 MET Chi-restraints excluded: chain d residue 172 GLU Chi-restraints excluded: chain d residue 173 ASN Chi-restraints excluded: chain d residue 183 GLN Chi-restraints excluded: chain e residue 85 ASN Chi-restraints excluded: chain e residue 172 GLU Chi-restraints excluded: chain e residue 191 PHE Chi-restraints excluded: chain f residue 108 LEU Chi-restraints excluded: chain g residue 3 LEU Chi-restraints excluded: chain g residue 10 VAL Chi-restraints excluded: chain g residue 112 ARG Chi-restraints excluded: chain g residue 121 ASN Chi-restraints excluded: chain g residue 156 LEU Chi-restraints excluded: chain h residue 5 ASP Chi-restraints excluded: chain h residue 7 LEU Chi-restraints excluded: chain h residue 19 VAL Chi-restraints excluded: chain h residue 29 LEU Chi-restraints excluded: chain h residue 136 LYS Chi-restraints excluded: chain h residue 151 GLU Chi-restraints excluded: chain h residue 155 THR Chi-restraints excluded: chain h residue 172 GLU Chi-restraints excluded: chain h residue 197 PHE Chi-restraints excluded: chain i residue 27 LYS Chi-restraints excluded: chain i residue 37 GLN Chi-restraints excluded: chain i residue 43 LEU Chi-restraints excluded: chain i residue 72 GLU Chi-restraints excluded: chain i residue 85 ASN Chi-restraints excluded: chain i residue 113 THR Chi-restraints excluded: chain i residue 128 LYS Chi-restraints excluded: chain i residue 163 SER Chi-restraints excluded: chain i residue 169 GLU Chi-restraints excluded: chain i residue 197 PHE Chi-restraints excluded: chain j residue 5 ASP Chi-restraints excluded: chain j residue 7 LEU Chi-restraints excluded: chain j residue 37 GLN Chi-restraints excluded: chain j residue 70 LYS Chi-restraints excluded: chain j residue 85 ASN Chi-restraints excluded: chain j residue 108 LEU Chi-restraints excluded: chain j residue 133 LYS Chi-restraints excluded: chain j residue 140 GLN Chi-restraints excluded: chain k residue 58 GLU Chi-restraints excluded: chain k residue 191 PHE Chi-restraints excluded: chain l residue 36 MET Chi-restraints excluded: chain l residue 53 GLU Chi-restraints excluded: chain l residue 108 LEU Chi-restraints excluded: chain l residue 206 VAL Chi-restraints excluded: chain m residue 3 LEU Chi-restraints excluded: chain m residue 10 VAL Chi-restraints excluded: chain m residue 112 ARG Chi-restraints excluded: chain m residue 151 GLU Chi-restraints excluded: chain m residue 165 THR Chi-restraints excluded: chain m residue 175 VAL Chi-restraints excluded: chain m residue 177 ASP Chi-restraints excluded: chain m residue 182 SER Chi-restraints excluded: chain n residue 5 ASP Chi-restraints excluded: chain n residue 7 LEU Chi-restraints excluded: chain n residue 85 ASN Chi-restraints excluded: chain n residue 136 LYS Chi-restraints excluded: chain n residue 138 MET Chi-restraints excluded: chain n residue 152 LEU Chi-restraints excluded: chain n residue 171 MET Chi-restraints excluded: chain n residue 197 PHE Chi-restraints excluded: chain o residue 64 ASP Chi-restraints excluded: chain o residue 85 ASN Chi-restraints excluded: chain o residue 128 LYS Chi-restraints excluded: chain o residue 169 GLU Chi-restraints excluded: chain o residue 179 GLU Chi-restraints excluded: chain o residue 197 PHE Chi-restraints excluded: chain p residue 85 ASN Chi-restraints excluded: chain p residue 108 LEU Chi-restraints excluded: chain p residue 129 ILE Chi-restraints excluded: chain p residue 140 GLN Chi-restraints excluded: chain q residue 134 THR Chi-restraints excluded: chain q residue 172 GLU Chi-restraints excluded: chain q residue 191 PHE Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 57 THR Chi-restraints excluded: chain r residue 201 GLU Chi-restraints excluded: chain s residue 3 LEU Chi-restraints excluded: chain s residue 15 LEU Chi-restraints excluded: chain s residue 121 ASN Chi-restraints excluded: chain s residue 156 LEU Chi-restraints excluded: chain s residue 176 LEU Chi-restraints excluded: chain s residue 182 SER Chi-restraints excluded: chain t residue 5 ASP Chi-restraints excluded: chain t residue 7 LEU Chi-restraints excluded: chain t residue 19 VAL Chi-restraints excluded: chain t residue 29 LEU Chi-restraints excluded: chain t residue 45 GLN Chi-restraints excluded: chain t residue 59 GLN Chi-restraints excluded: chain t residue 85 ASN Chi-restraints excluded: chain t residue 152 LEU Chi-restraints excluded: chain t residue 155 THR Chi-restraints excluded: chain t residue 197 PHE Chi-restraints excluded: chain u residue 5 ASP Chi-restraints excluded: chain u residue 85 ASN Chi-restraints excluded: chain u residue 128 LYS Chi-restraints excluded: chain u residue 137 ASN Chi-restraints excluded: chain u residue 163 SER Chi-restraints excluded: chain u residue 169 GLU Chi-restraints excluded: chain u residue 193 ILE Chi-restraints excluded: chain v residue 70 LYS Chi-restraints excluded: chain v residue 85 ASN Chi-restraints excluded: chain v residue 108 LEU Chi-restraints excluded: chain v residue 133 LYS Chi-restraints excluded: chain v residue 140 GLN Chi-restraints excluded: chain v residue 183 GLN Chi-restraints excluded: chain w residue 58 GLU Chi-restraints excluded: chain w residue 61 LEU Chi-restraints excluded: chain w residue 117 ASN Chi-restraints excluded: chain w residue 191 PHE Chi-restraints excluded: chain x residue 108 LEU Chi-restraints excluded: chain y residue 3 LEU Chi-restraints excluded: chain y residue 10 VAL Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain y residue 121 ASN Chi-restraints excluded: chain y residue 176 LEU Chi-restraints excluded: chain y residue 177 ASP Chi-restraints excluded: chain y residue 182 SER Chi-restraints excluded: chain z residue 4 PHE Chi-restraints excluded: chain z residue 5 ASP Chi-restraints excluded: chain z residue 7 LEU Chi-restraints excluded: chain z residue 29 LEU Chi-restraints excluded: chain z residue 45 GLN Chi-restraints excluded: chain z residue 131 GLU Chi-restraints excluded: chain z residue 138 MET Chi-restraints excluded: chain z residue 155 THR Chi-restraints excluded: chain z residue 194 GLU Chi-restraints excluded: chain z residue 195 ASN Chi-restraints excluded: chain AA residue 37 GLN Chi-restraints excluded: chain AA residue 50 THR Chi-restraints excluded: chain AA residue 85 ASN Chi-restraints excluded: chain AA residue 128 LYS Chi-restraints excluded: chain AA residue 137 ASN Chi-restraints excluded: chain AA residue 139 LEU Chi-restraints excluded: chain AA residue 163 SER Chi-restraints excluded: chain AA residue 169 GLU Chi-restraints excluded: chain AA residue 183 GLN Chi-restraints excluded: chain AA residue 197 PHE Chi-restraints excluded: chain AB residue 37 GLN Chi-restraints excluded: chain AB residue 85 ASN Chi-restraints excluded: chain AB residue 95 LYS Chi-restraints excluded: chain AB residue 96 SER Chi-restraints excluded: chain AB residue 108 LEU Chi-restraints excluded: chain AB residue 117 ASN Chi-restraints excluded: chain AB residue 136 LYS Chi-restraints excluded: chain AC residue 31 GLN Chi-restraints excluded: chain AC residue 58 GLU Chi-restraints excluded: chain AC residue 117 ASN Chi-restraints excluded: chain AC residue 134 THR Chi-restraints excluded: chain AC residue 172 GLU Chi-restraints excluded: chain AC residue 191 PHE Chi-restraints excluded: chain AD residue 40 LEU Chi-restraints excluded: chain AD residue 85 ASN Chi-restraints excluded: chain AD residue 138 MET Chi-restraints excluded: chain AD residue 201 GLU Chi-restraints excluded: chain AD residue 206 VAL Chi-restraints excluded: chain AE residue 3 LEU Chi-restraints excluded: chain AE residue 10 VAL Chi-restraints excluded: chain AE residue 19 VAL Chi-restraints excluded: chain AE residue 112 ARG Chi-restraints excluded: chain AE residue 125 LEU Chi-restraints excluded: chain AE residue 156 LEU Chi-restraints excluded: chain AE residue 176 LEU Chi-restraints excluded: chain AE residue 182 SER Chi-restraints excluded: chain AF residue 5 ASP Chi-restraints excluded: chain AF residue 7 LEU Chi-restraints excluded: chain AF residue 85 ASN Chi-restraints excluded: chain AF residue 136 LYS Chi-restraints excluded: chain AF residue 152 LEU Chi-restraints excluded: chain AF residue 155 THR Chi-restraints excluded: chain AF residue 162 SER Chi-restraints excluded: chain AF residue 197 PHE Chi-restraints excluded: chain AG residue 63 GLN Chi-restraints excluded: chain AG residue 85 ASN Chi-restraints excluded: chain AG residue 128 LYS Chi-restraints excluded: chain AG residue 197 PHE Chi-restraints excluded: chain AH residue 37 GLN Chi-restraints excluded: chain AH residue 85 ASN Chi-restraints excluded: chain AH residue 108 LEU Chi-restraints excluded: chain AH residue 129 ILE Chi-restraints excluded: chain AH residue 130 SER Chi-restraints excluded: chain AH residue 133 LYS Chi-restraints excluded: chain AH residue 140 GLN Chi-restraints excluded: chain AI residue 85 ASN Chi-restraints excluded: chain AI residue 97 LEU Chi-restraints excluded: chain AI residue 128 LYS Chi-restraints excluded: chain AI residue 134 THR Chi-restraints excluded: chain AI residue 172 GLU Chi-restraints excluded: chain AI residue 191 PHE Chi-restraints excluded: chain AK residue 3 LEU Chi-restraints excluded: chain AK residue 55 LYS Chi-restraints excluded: chain AK residue 112 ARG Chi-restraints excluded: chain AK residue 121 ASN Chi-restraints excluded: chain AK residue 152 LEU Chi-restraints excluded: chain AK residue 156 LEU Chi-restraints excluded: chain AK residue 177 ASP Chi-restraints excluded: chain AL residue 5 ASP Chi-restraints excluded: chain AL residue 131 GLU Chi-restraints excluded: chain AL residue 136 LYS Chi-restraints excluded: chain AL residue 162 SER Chi-restraints excluded: chain AL residue 213 LEU Chi-restraints excluded: chain AM residue 63 GLN Chi-restraints excluded: chain AM residue 85 ASN Chi-restraints excluded: chain AM residue 128 LYS Chi-restraints excluded: chain AM residue 137 ASN Chi-restraints excluded: chain AM residue 163 SER Chi-restraints excluded: chain AM residue 169 GLU Chi-restraints excluded: chain AM residue 197 PHE Chi-restraints excluded: chain AN residue 37 GLN Chi-restraints excluded: chain AN residue 85 ASN Chi-restraints excluded: chain AN residue 121 ASN Chi-restraints excluded: chain AN residue 133 LYS Chi-restraints excluded: chain AN residue 136 LYS Chi-restraints excluded: chain AN residue 183 GLN Chi-restraints excluded: chain AO residue 117 ASN Chi-restraints excluded: chain AO residue 133 LYS Chi-restraints excluded: chain AO residue 172 GLU Chi-restraints excluded: chain AO residue 191 PHE Chi-restraints excluded: chain AP residue 47 VAL Chi-restraints excluded: chain AP residue 108 LEU Chi-restraints excluded: chain AQ residue 3 LEU Chi-restraints excluded: chain AQ residue 15 LEU Chi-restraints excluded: chain AQ residue 121 ASN Chi-restraints excluded: chain AQ residue 156 LEU Chi-restraints excluded: chain AQ residue 182 SER Chi-restraints excluded: chain AQ residue 188 LEU Chi-restraints excluded: chain AR residue 5 ASP Chi-restraints excluded: chain AR residue 7 LEU Chi-restraints excluded: chain AR residue 117 ASN Chi-restraints excluded: chain AR residue 131 GLU Chi-restraints excluded: chain AR residue 138 MET Chi-restraints excluded: chain AR residue 152 LEU Chi-restraints excluded: chain AR residue 155 THR Chi-restraints excluded: chain AR residue 162 SER Chi-restraints excluded: chain AR residue 197 PHE Chi-restraints excluded: chain AS residue 5 ASP Chi-restraints excluded: chain AS residue 37 GLN Chi-restraints excluded: chain AS residue 64 ASP Chi-restraints excluded: chain AS residue 85 ASN Chi-restraints excluded: chain AS residue 93 ARG Chi-restraints excluded: chain AS residue 128 LYS Chi-restraints excluded: chain AS residue 133 LYS Chi-restraints excluded: chain AS residue 137 ASN Chi-restraints excluded: chain AS residue 155 THR Chi-restraints excluded: chain AS residue 163 SER Chi-restraints excluded: chain AS residue 197 PHE Chi-restraints excluded: chain AT residue 37 GLN Chi-restraints excluded: chain AT residue 85 ASN Chi-restraints excluded: chain AT residue 108 LEU Chi-restraints excluded: chain AT residue 137 ASN Chi-restraints excluded: chain AT residue 183 GLN Chi-restraints excluded: chain AU residue 58 GLU Chi-restraints excluded: chain AU residue 94 LYS Chi-restraints excluded: chain AU residue 117 ASN Chi-restraints excluded: chain AU residue 142 ARG Chi-restraints excluded: chain AU residue 191 PHE Chi-restraints excluded: chain AU residue 193 ILE Chi-restraints excluded: chain AV residue 33 VAL Chi-restraints excluded: chain AV residue 40 LEU Chi-restraints excluded: chain AV residue 57 THR Chi-restraints excluded: chain AV residue 108 LEU Chi-restraints excluded: chain AV residue 201 GLU Chi-restraints excluded: chain AV residue 206 VAL Chi-restraints excluded: chain AW residue 10 VAL Chi-restraints excluded: chain AW residue 19 VAL Chi-restraints excluded: chain AW residue 112 ARG Chi-restraints excluded: chain AW residue 156 LEU Chi-restraints excluded: chain AW residue 176 LEU Chi-restraints excluded: chain AW residue 177 ASP Chi-restraints excluded: chain AW residue 188 LEU Chi-restraints excluded: chain AW residue 197 PHE Chi-restraints excluded: chain AW residue 201 GLU Chi-restraints excluded: chain AX residue 5 ASP Chi-restraints excluded: chain AX residue 7 LEU Chi-restraints excluded: chain AX residue 117 ASN Chi-restraints excluded: chain AX residue 136 LYS Chi-restraints excluded: chain AX residue 140 GLN Chi-restraints excluded: chain AX residue 152 LEU Chi-restraints excluded: chain AX residue 155 THR Chi-restraints excluded: chain AX residue 197 PHE Chi-restraints excluded: chain AX residue 213 LEU Chi-restraints excluded: chain AY residue 37 GLN Chi-restraints excluded: chain AY residue 64 ASP Chi-restraints excluded: chain AY residue 72 GLU Chi-restraints excluded: chain AY residue 85 ASN Chi-restraints excluded: chain AY residue 128 LYS Chi-restraints excluded: chain AY residue 136 LYS Chi-restraints excluded: chain AY residue 137 ASN Chi-restraints excluded: chain AY residue 163 SER Chi-restraints excluded: chain AY residue 169 GLU Chi-restraints excluded: chain AY residue 183 GLN Chi-restraints excluded: chain AZ residue 29 LEU Chi-restraints excluded: chain AZ residue 37 GLN Chi-restraints excluded: chain AZ residue 85 ASN Chi-restraints excluded: chain AZ residue 173 ASN Chi-restraints excluded: chain A0 residue 33 VAL Chi-restraints excluded: chain A0 residue 36 MET Chi-restraints excluded: chain A0 residue 58 GLU Chi-restraints excluded: chain A0 residue 61 LEU Chi-restraints excluded: chain A0 residue 172 GLU Chi-restraints excluded: chain A0 residue 191 PHE Chi-restraints excluded: chain A0 residue 193 ILE Chi-restraints excluded: chain A1 residue 33 VAL Chi-restraints excluded: chain A1 residue 47 VAL Chi-restraints excluded: chain A1 residue 108 LEU Chi-restraints excluded: chain A1 residue 201 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1890 random chunks: chunk 1763 optimal weight: 9.9990 chunk 206 optimal weight: 0.9980 chunk 1041 optimal weight: 6.9990 chunk 1335 optimal weight: 0.9990 chunk 1034 optimal weight: 2.9990 chunk 1539 optimal weight: 3.9990 chunk 1021 optimal weight: 2.9990 chunk 1821 optimal weight: 7.9990 chunk 1140 optimal weight: 20.0000 chunk 1110 optimal weight: 0.9990 chunk 841 optimal weight: 8.9990 overall best weight: 1.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 42 GLN ** A 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 149 ASN ** C 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 66 GLN E 85 ASN ** E 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 195 ASN ** G 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 85 ASN ** I 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 59 GLN ** K 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 62 ASN ** L 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 45 GLN ** N 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 195 ASN ** 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 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 37 GLN ** R 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 153 GLN ** U 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 66 GLN ** X 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 37 GLN ** 3 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 140 GLN ** 6 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 42 GLN a 110 GLN a 111 GLN ** b 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 107 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 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 66 GLN ** l 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 42 GLN ** p 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 195 ASN ** s 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 195 ASN ** 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 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 45 GLN ** z 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 153 GLN ** AG 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 153 GLN ** AL 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 199 GLN ** AP 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 59 GLN ** AR 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 173 ASN ** AR 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AT 111 GLN ** AT 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 195 ASN ** AW 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 117 ASN ** AZ 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 37 GLN ** A1 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5690 moved from start: 0.9558 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 149055 Z= 0.255 Angle : 0.939 16.561 200100 Z= 0.486 Chirality : 0.045 0.511 23205 Planarity : 0.004 0.074 26775 Dihedral : 7.197 177.785 20805 Min Nonbonded Distance : 2.079 Molprobity Statistics. All-atom Clashscore : 29.55 Ramachandran Plot: Outliers : 0.16 % Allowed : 1.40 % Favored : 98.44 % Rotamer: Outliers : 4.57 % Allowed : 34.35 % Favored : 61.08 % 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: 2.54 (0.06), residues: 19110 helix: 1.93 (0.04), residues: 17715 sheet: None (None), residues: 0 loop : -1.39 (0.15), residues: 1395 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.001 TRP H 71 PHE 0.040 0.001 PHE z 191 TYR 0.039 0.002 TYR G 104 ARG 0.015 0.001 ARG Q 49 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38220 Ramachandran restraints generated. 19110 Oldfield, 0 Emsley, 19110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38220 Ramachandran restraints generated. 19110 Oldfield, 0 Emsley, 19110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 6088 residues out of total 15075 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 689 poor density : 5399 time to evaluate : 13.236 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 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revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 17 ASP cc_start: 0.5968 (p0) cc_final: 0.5184 (p0) REVERT: B 26 GLU cc_start: 0.5753 (mm-30) cc_final: 0.5532 (mm-30) REVERT: B 36 MET cc_start: 0.5344 (ppp) cc_final: 0.5060 (ppp) REVERT: D 16 ASN cc_start: 0.6040 (t0) cc_final: 0.5743 (t0) REVERT: D 138 MET cc_start: 0.4893 (ppp) cc_final: 0.4254 (ppp) REVERT: E 135 LYS cc_start: 0.5249 (tppt) cc_final: 0.4847 (tppt) REVERT: E 138 MET cc_start: 0.5218 (ppp) cc_final: 0.4432 (mtt) REVERT: G 36 MET cc_start: 0.4478 (ppp) cc_final: 0.3971 (ppp) REVERT: G 88 ARG cc_start: 0.3970 (OUTLIER) cc_final: 0.3645 (tpt90) REVERT: I 16 ASN cc_start: 0.6309 (t0) cc_final: 0.6014 (t0) REVERT: I 53 GLU cc_start: 0.5452 (mm-30) cc_final: 0.5177 (mp0) REVERT: I 178 MET cc_start: 0.4735 (mmm) cc_final: 0.4411 (tpp) REVERT: K 59 GLN cc_start: 0.5484 (pt0) cc_final: 0.5126 (pt0) REVERT: M 175 VAL cc_start: 0.6840 (t) cc_final: 0.5514 (t) REVERT: M 178 MET cc_start: 0.4868 (mpp) cc_final: 0.4657 (mpp) REVERT: N 17 ASP cc_start: 0.5736 (p0) cc_final: 0.4784 (p0) REVERT: N 26 GLU cc_start: 0.6032 (mm-30) cc_final: 0.5492 (mm-30) REVERT: N 36 MET cc_start: 0.4642 (ppp) cc_final: 0.4375 (ppp) REVERT: N 154 GLN cc_start: 0.6187 (pp30) cc_final: 0.5746 (pp30) REVERT: S 36 MET cc_start: 0.5159 (ppp) cc_final: 0.4939 (ppp) REVERT: T 17 ASP cc_start: 0.5159 (p0) cc_final: 0.4871 (p0) REVERT: T 114 MET cc_start: 0.4972 (ptp) cc_final: 0.4397 (mtp) REVERT: 0 129 ILE cc_start: 0.7157 (mt) cc_final: 0.6730 (mt) REVERT: 2 135 LYS cc_start: 0.6107 (pptt) cc_final: 0.5360 (pptt) REVERT: 4 17 ASP cc_start: 0.6026 (p0) cc_final: 0.5206 (p0) REVERT: 5 51 ILE cc_start: 0.7388 (mm) cc_final: 0.6967 (mm) REVERT: 6 64 ASP cc_start: 0.4538 (p0) cc_final: 0.4118 (p0) REVERT: 9 114 MET cc_start: 0.1709 (mtt) cc_final: 0.1455 (mtm) REVERT: a 201 GLU cc_start: 0.3623 (OUTLIER) cc_final: 0.3357 (mm-30) REVERT: g 85 ASN cc_start: 0.5192 (p0) cc_final: 0.4968 (p0) REVERT: h 136 LYS cc_start: 0.7027 (OUTLIER) cc_final: 0.6669 (ptmm) REVERT: h 171 MET cc_start: 0.5767 (mmt) cc_final: 0.5075 (mmt) REVERT: i 64 ASP cc_start: 0.4321 (p0) cc_final: 0.3915 (p0) REVERT: j 29 LEU cc_start: 0.6612 (OUTLIER) cc_final: 0.6286 (tp) REVERT: k 99 ASP cc_start: 0.4925 (p0) cc_final: 0.4435 (p0) REVERT: m 112 ARG cc_start: 0.4517 (OUTLIER) cc_final: 0.4230 (mmt180) REVERT: m 201 GLU cc_start: 0.2971 (OUTLIER) cc_final: 0.2651 (mm-30) REVERT: t 17 ASP cc_start: 0.6028 (p0) cc_final: 0.4823 (p0) REVERT: y 11 VAL cc_start: 0.7379 (t) cc_final: 0.7167 (t) REVERT: y 178 MET cc_start: 0.5556 (mpp) cc_final: 0.5135 (mpp) REVERT: z 4 PHE cc_start: 0.5970 (OUTLIER) cc_final: 0.5738 (m-80) REVERT: z 195 ASN cc_start: 0.5393 (OUTLIER) cc_final: 0.5063 (t0) REVERT: AA 178 MET cc_start: 0.5040 (mmm) cc_final: 0.4828 (tpp) REVERT: AE 138 MET cc_start: 0.5349 (mtm) cc_final: 0.5028 (mtm) REVERT: AF 17 ASP cc_start: 0.6365 (p0) cc_final: 0.5243 (p0) REVERT: AG 174 LYS cc_start: 0.6657 (ptpp) cc_final: 0.6294 (ptpp) REVERT: AM 16 ASN cc_start: 0.5897 (t0) cc_final: 0.5579 (t0) REVERT: AM 27 LYS cc_start: 0.5913 (mtpp) cc_final: 0.5695 (mtpp) REVERT: AW 112 ARG cc_start: 0.5283 (OUTLIER) cc_final: 0.4974 (mmt180) REVERT: AW 144 LYS cc_start: 0.6164 (mmmt) cc_final: 0.5944 (mmmt) REVERT: AW 201 GLU cc_start: 0.3511 (OUTLIER) cc_final: 0.3097 (mm-30) REVERT: AX 17 ASP cc_start: 0.5986 (p0) cc_final: 0.5330 (p0) REVERT: AX 136 LYS cc_start: 0.7540 (OUTLIER) cc_final: 0.6346 (ptmm) REVERT: A1 43 LEU cc_start: 0.5661 (pp) cc_final: 0.5164 (pp) outliers start: 689 outliers final: 549 residues processed: 5675 average time/residue: 1.2299 time to fit residues: 12054.9942 Evaluate side-chains 5591 residues out of total 15075 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 560 poor density : 5031 time to evaluate : 13.068 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 3 LEU Chi-restraints excluded: chain A residue 121 ASN Chi-restraints excluded: chain A residue 156 LEU Chi-restraints excluded: chain B residue 5 ASP Chi-restraints excluded: chain B residue 15 LEU Chi-restraints excluded: chain B residue 85 ASN Chi-restraints excluded: chain B residue 131 GLU Chi-restraints excluded: chain B residue 138 MET Chi-restraints excluded: chain B residue 152 LEU Chi-restraints excluded: chain B residue 155 THR Chi-restraints excluded: chain B residue 197 PHE Chi-restraints excluded: chain D residue 85 ASN Chi-restraints excluded: chain D residue 128 LYS Chi-restraints excluded: chain D residue 163 SER Chi-restraints excluded: chain D residue 169 GLU Chi-restraints excluded: chain D residue 183 GLN Chi-restraints excluded: chain D residue 197 PHE Chi-restraints excluded: chain C residue 70 LYS Chi-restraints excluded: chain C residue 136 LYS Chi-restraints excluded: chain C residue 140 GLN Chi-restraints excluded: chain C residue 172 GLU Chi-restraints excluded: chain E residue 58 GLU Chi-restraints excluded: chain E residue 99 ASP Chi-restraints excluded: chain E residue 114 MET Chi-restraints excluded: chain E residue 117 ASN Chi-restraints excluded: chain E residue 172 GLU Chi-restraints excluded: chain E residue 191 PHE Chi-restraints excluded: chain F residue 33 VAL Chi-restraints excluded: chain F residue 47 VAL Chi-restraints excluded: chain F residue 108 LEU Chi-restraints excluded: chain F residue 137 ASN Chi-restraints excluded: chain G residue 3 LEU Chi-restraints excluded: chain G residue 88 ARG Chi-restraints excluded: chain G residue 121 ASN Chi-restraints excluded: chain G residue 125 LEU Chi-restraints excluded: chain G residue 156 LEU Chi-restraints excluded: chain G residue 177 ASP Chi-restraints excluded: chain H residue 5 ASP Chi-restraints excluded: chain H residue 7 LEU Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain H residue 152 LEU Chi-restraints excluded: chain H residue 155 THR Chi-restraints excluded: chain H residue 162 SER Chi-restraints excluded: chain H residue 197 PHE Chi-restraints excluded: chain I residue 85 ASN Chi-restraints excluded: chain I residue 94 LYS Chi-restraints excluded: chain I residue 128 LYS Chi-restraints excluded: chain I residue 137 ASN Chi-restraints excluded: chain I residue 163 SER Chi-restraints excluded: chain I residue 169 GLU Chi-restraints excluded: chain I residue 197 PHE Chi-restraints excluded: chain J residue 37 GLN Chi-restraints excluded: chain J residue 85 ASN Chi-restraints excluded: chain J residue 108 LEU Chi-restraints excluded: chain J residue 129 ILE Chi-restraints excluded: chain J residue 133 LYS Chi-restraints excluded: chain J residue 140 GLN Chi-restraints excluded: chain J residue 172 GLU Chi-restraints excluded: chain J residue 183 GLN Chi-restraints excluded: chain K residue 104 TYR Chi-restraints excluded: chain K residue 191 PHE Chi-restraints excluded: chain L residue 33 VAL Chi-restraints excluded: chain L residue 47 VAL Chi-restraints excluded: chain L residue 108 LEU Chi-restraints excluded: chain L residue 201 GLU Chi-restraints excluded: chain M residue 3 LEU Chi-restraints excluded: chain M residue 121 ASN Chi-restraints excluded: chain M residue 151 GLU Chi-restraints excluded: chain M residue 156 LEU Chi-restraints excluded: chain M residue 177 ASP Chi-restraints excluded: chain N residue 5 ASP Chi-restraints excluded: chain N residue 45 GLN Chi-restraints excluded: chain N residue 85 ASN Chi-restraints excluded: chain N residue 131 GLU Chi-restraints excluded: chain N residue 136 LYS Chi-restraints excluded: chain N residue 138 MET Chi-restraints excluded: chain N residue 152 LEU Chi-restraints excluded: chain N residue 155 THR Chi-restraints excluded: chain N residue 162 SER Chi-restraints excluded: chain N residue 197 PHE Chi-restraints excluded: chain O residue 5 ASP Chi-restraints excluded: chain O residue 40 LEU Chi-restraints excluded: chain O residue 85 ASN Chi-restraints excluded: chain O residue 128 LYS Chi-restraints excluded: chain O residue 137 ASN Chi-restraints excluded: chain P residue 37 GLN Chi-restraints excluded: chain P residue 67 GLU Chi-restraints excluded: chain P residue 85 ASN Chi-restraints excluded: chain P residue 129 ILE Chi-restraints excluded: chain P residue 133 LYS Chi-restraints excluded: chain P residue 140 GLN Chi-restraints excluded: chain P residue 183 GLN Chi-restraints excluded: chain P residue 207 GLU Chi-restraints excluded: chain Q residue 58 GLU Chi-restraints excluded: chain Q residue 134 THR Chi-restraints excluded: chain Q residue 191 PHE Chi-restraints excluded: chain R residue 108 LEU Chi-restraints excluded: chain R residue 135 LYS Chi-restraints excluded: chain R residue 201 GLU Chi-restraints excluded: chain R residue 206 VAL Chi-restraints excluded: chain S residue 3 LEU Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 15 LEU Chi-restraints excluded: chain S residue 121 ASN Chi-restraints excluded: chain S residue 126 GLU Chi-restraints excluded: chain S residue 156 LEU Chi-restraints excluded: chain S residue 177 ASP Chi-restraints excluded: chain T residue 5 ASP Chi-restraints excluded: chain T residue 64 ASP Chi-restraints excluded: chain T residue 117 ASN Chi-restraints excluded: chain T residue 152 LEU Chi-restraints excluded: chain T residue 197 PHE Chi-restraints excluded: chain U residue 37 GLN Chi-restraints excluded: chain U residue 43 LEU Chi-restraints excluded: chain U residue 64 ASP Chi-restraints excluded: chain U residue 76 LYS Chi-restraints excluded: chain U residue 85 ASN Chi-restraints excluded: chain U residue 121 ASN Chi-restraints excluded: chain U residue 128 LYS Chi-restraints excluded: chain U residue 137 ASN Chi-restraints excluded: chain U residue 163 SER Chi-restraints excluded: chain U residue 169 GLU Chi-restraints excluded: chain U residue 197 PHE Chi-restraints excluded: chain V residue 37 GLN Chi-restraints excluded: chain V residue 85 ASN Chi-restraints excluded: chain V residue 108 LEU Chi-restraints excluded: chain V residue 129 ILE Chi-restraints excluded: chain V residue 140 GLN Chi-restraints excluded: chain W residue 58 GLU Chi-restraints excluded: chain W residue 61 LEU Chi-restraints excluded: chain W residue 85 ASN Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 57 THR Chi-restraints excluded: chain X residue 201 GLU Chi-restraints excluded: chain X residue 206 VAL Chi-restraints excluded: chain Y residue 3 LEU Chi-restraints excluded: chain Y residue 10 VAL Chi-restraints excluded: chain Y residue 15 LEU Chi-restraints excluded: chain Y residue 88 ARG Chi-restraints excluded: chain Y residue 112 ARG Chi-restraints excluded: chain Y residue 118 LEU Chi-restraints excluded: chain Y residue 121 ASN Chi-restraints excluded: chain Y residue 177 ASP Chi-restraints excluded: chain Z residue 4 PHE Chi-restraints excluded: chain Z residue 5 ASP Chi-restraints excluded: chain Z residue 7 LEU Chi-restraints excluded: chain Z residue 19 VAL Chi-restraints excluded: chain Z residue 138 MET Chi-restraints excluded: chain Z residue 155 THR Chi-restraints excluded: chain Z residue 162 SER Chi-restraints excluded: chain Z residue 172 GLU Chi-restraints excluded: chain Z residue 197 PHE Chi-restraints excluded: chain 0 residue 43 LEU Chi-restraints excluded: chain 0 residue 61 LEU Chi-restraints excluded: chain 0 residue 63 GLN Chi-restraints excluded: chain 0 residue 85 ASN Chi-restraints excluded: chain 0 residue 105 GLN Chi-restraints excluded: chain 0 residue 128 LYS Chi-restraints excluded: chain 0 residue 137 ASN Chi-restraints excluded: chain 0 residue 163 SER Chi-restraints excluded: chain 0 residue 197 PHE Chi-restraints excluded: chain 1 residue 37 GLN Chi-restraints excluded: chain 1 residue 70 LYS Chi-restraints excluded: chain 1 residue 77 LEU Chi-restraints excluded: chain 1 residue 85 ASN Chi-restraints excluded: chain 1 residue 108 LEU Chi-restraints excluded: chain 1 residue 129 ILE Chi-restraints excluded: chain 1 residue 140 GLN Chi-restraints excluded: chain 1 residue 183 GLN Chi-restraints excluded: chain 2 residue 58 GLU Chi-restraints excluded: chain 2 residue 61 LEU Chi-restraints excluded: chain 2 residue 117 ASN Chi-restraints excluded: chain 2 residue 172 GLU Chi-restraints excluded: chain 2 residue 174 LYS Chi-restraints excluded: chain 2 residue 191 PHE Chi-restraints excluded: chain 3 residue 42 GLN Chi-restraints excluded: chain 3 residue 108 LEU Chi-restraints excluded: chain 3 residue 201 GLU Chi-restraints excluded: chain 3 residue 206 VAL Chi-restraints excluded: chain 4 residue 3 LEU Chi-restraints excluded: chain 4 residue 10 VAL Chi-restraints excluded: chain 4 residue 121 ASN Chi-restraints excluded: chain 4 residue 126 GLU Chi-restraints excluded: chain 4 residue 156 LEU Chi-restraints excluded: chain 4 residue 177 ASP Chi-restraints excluded: chain 4 residue 188 LEU Chi-restraints excluded: chain 5 residue 5 ASP Chi-restraints excluded: chain 5 residue 7 LEU Chi-restraints excluded: chain 5 residue 19 VAL Chi-restraints excluded: chain 5 residue 45 GLN Chi-restraints excluded: chain 5 residue 85 ASN Chi-restraints excluded: chain 5 residue 152 LEU Chi-restraints excluded: chain 5 residue 155 THR Chi-restraints excluded: chain 5 residue 162 SER Chi-restraints excluded: chain 5 residue 172 GLU Chi-restraints excluded: chain 5 residue 197 PHE Chi-restraints excluded: chain 6 residue 85 ASN Chi-restraints excluded: chain 6 residue 128 LYS Chi-restraints excluded: chain 6 residue 137 ASN Chi-restraints excluded: chain 6 residue 163 SER Chi-restraints excluded: chain 6 residue 169 GLU Chi-restraints excluded: chain 7 residue 5 ASP Chi-restraints excluded: chain 7 residue 11 VAL Chi-restraints excluded: chain 7 residue 37 GLN Chi-restraints excluded: chain 7 residue 85 ASN Chi-restraints excluded: chain 7 residue 108 LEU Chi-restraints excluded: chain 7 residue 131 GLU Chi-restraints excluded: chain 7 residue 140 GLN Chi-restraints excluded: chain 8 residue 38 GLU Chi-restraints excluded: chain 8 residue 58 GLU Chi-restraints excluded: chain 8 residue 67 GLU Chi-restraints excluded: chain 8 residue 85 ASN Chi-restraints excluded: chain 8 residue 117 ASN Chi-restraints excluded: chain 8 residue 174 LYS Chi-restraints excluded: chain 8 residue 191 PHE Chi-restraints excluded: chain 9 residue 36 MET Chi-restraints excluded: chain 9 residue 85 ASN Chi-restraints excluded: chain 9 residue 108 LEU Chi-restraints excluded: chain 9 residue 137 ASN Chi-restraints excluded: chain 9 residue 201 GLU Chi-restraints excluded: chain a residue 15 LEU Chi-restraints excluded: chain a residue 121 ASN Chi-restraints excluded: chain a residue 156 LEU Chi-restraints excluded: chain a residue 169 GLU Chi-restraints excluded: chain a residue 177 ASP Chi-restraints excluded: chain a residue 201 GLU Chi-restraints excluded: chain b residue 5 ASP Chi-restraints excluded: chain b residue 7 LEU Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 136 LYS Chi-restraints excluded: chain b residue 152 LEU Chi-restraints excluded: chain b residue 155 THR Chi-restraints excluded: chain b residue 162 SER Chi-restraints excluded: chain b residue 197 PHE Chi-restraints excluded: chain c residue 85 ASN Chi-restraints excluded: chain c residue 86 LEU Chi-restraints excluded: chain c residue 128 LYS Chi-restraints excluded: chain c residue 137 ASN Chi-restraints excluded: chain c residue 169 GLU Chi-restraints excluded: chain c residue 179 GLU Chi-restraints excluded: chain c residue 197 PHE Chi-restraints excluded: chain d residue 37 GLN 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 171 MET Chi-restraints excluded: chain d residue 172 GLU Chi-restraints excluded: chain d residue 173 ASN Chi-restraints excluded: chain d residue 183 GLN Chi-restraints excluded: chain e residue 117 ASN Chi-restraints excluded: chain e residue 172 GLU Chi-restraints excluded: chain f residue 108 LEU Chi-restraints excluded: chain g residue 3 LEU Chi-restraints excluded: chain g residue 10 VAL Chi-restraints excluded: chain g residue 112 ARG Chi-restraints excluded: chain g residue 121 ASN Chi-restraints excluded: chain g residue 156 LEU Chi-restraints excluded: chain g residue 177 ASP Chi-restraints excluded: chain g residue 201 GLU Chi-restraints excluded: chain h residue 5 ASP Chi-restraints excluded: chain h residue 7 LEU Chi-restraints excluded: chain h residue 19 VAL Chi-restraints excluded: chain h residue 29 LEU Chi-restraints excluded: chain h residue 136 LYS Chi-restraints excluded: chain h residue 151 GLU Chi-restraints excluded: chain h residue 155 THR Chi-restraints excluded: chain h residue 172 GLU Chi-restraints excluded: chain i residue 43 LEU Chi-restraints excluded: chain i residue 72 GLU Chi-restraints excluded: chain i residue 85 ASN Chi-restraints excluded: chain i residue 113 THR Chi-restraints excluded: chain i residue 128 LYS Chi-restraints excluded: chain i residue 163 SER Chi-restraints excluded: chain i residue 169 GLU Chi-restraints excluded: chain i residue 197 PHE Chi-restraints excluded: chain j residue 5 ASP Chi-restraints excluded: chain j residue 7 LEU Chi-restraints excluded: chain j residue 29 LEU Chi-restraints excluded: chain j residue 37 GLN Chi-restraints excluded: chain j residue 70 LYS Chi-restraints excluded: chain j residue 85 ASN Chi-restraints excluded: chain j residue 133 LYS Chi-restraints excluded: chain j residue 140 GLN Chi-restraints excluded: chain k residue 58 GLU Chi-restraints excluded: chain k residue 191 PHE Chi-restraints excluded: chain l residue 37 GLN Chi-restraints excluded: chain l residue 42 GLN Chi-restraints excluded: chain l residue 53 GLU Chi-restraints excluded: chain l residue 108 LEU Chi-restraints excluded: chain l residue 206 VAL Chi-restraints excluded: chain m residue 3 LEU Chi-restraints excluded: chain m residue 112 ARG Chi-restraints excluded: chain m residue 151 GLU Chi-restraints excluded: chain m residue 165 THR Chi-restraints excluded: chain m residue 177 ASP Chi-restraints excluded: chain m residue 182 SER Chi-restraints excluded: chain m residue 197 PHE Chi-restraints excluded: chain m residue 201 GLU Chi-restraints excluded: chain n residue 5 ASP Chi-restraints excluded: chain n residue 7 LEU Chi-restraints excluded: chain n residue 85 ASN Chi-restraints excluded: chain n residue 136 LYS Chi-restraints excluded: chain n residue 138 MET Chi-restraints excluded: chain n residue 155 THR Chi-restraints excluded: chain n residue 162 SER Chi-restraints excluded: chain n residue 171 MET Chi-restraints excluded: chain n residue 197 PHE Chi-restraints excluded: chain o residue 64 ASP Chi-restraints excluded: chain o residue 85 ASN Chi-restraints excluded: chain o residue 128 LYS Chi-restraints excluded: chain o residue 137 ASN Chi-restraints excluded: chain o residue 169 GLU Chi-restraints excluded: chain o residue 179 GLU Chi-restraints excluded: chain o residue 197 PHE Chi-restraints excluded: chain p residue 85 ASN Chi-restraints excluded: chain p residue 108 LEU Chi-restraints excluded: chain p residue 140 GLN Chi-restraints excluded: chain p residue 197 PHE Chi-restraints excluded: chain q residue 117 ASN Chi-restraints excluded: chain q residue 172 GLU Chi-restraints excluded: chain q residue 191 PHE Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 49 ARG Chi-restraints excluded: chain r residue 57 THR Chi-restraints excluded: chain r residue 201 GLU Chi-restraints excluded: chain r residue 206 VAL Chi-restraints excluded: chain s residue 3 LEU Chi-restraints excluded: chain s residue 15 LEU Chi-restraints excluded: chain s residue 121 ASN Chi-restraints excluded: chain s residue 151 GLU Chi-restraints excluded: chain s residue 156 LEU Chi-restraints excluded: chain s residue 176 LEU Chi-restraints excluded: chain s residue 177 ASP Chi-restraints excluded: chain s residue 182 SER Chi-restraints excluded: chain t residue 5 ASP Chi-restraints excluded: chain t residue 7 LEU Chi-restraints excluded: chain t residue 19 VAL Chi-restraints excluded: chain t residue 45 GLN Chi-restraints excluded: chain t residue 85 ASN Chi-restraints excluded: chain t residue 131 GLU Chi-restraints excluded: chain t residue 152 LEU Chi-restraints excluded: chain t residue 155 THR Chi-restraints excluded: chain t residue 162 SER Chi-restraints excluded: chain t residue 197 PHE Chi-restraints excluded: chain u residue 5 ASP Chi-restraints excluded: chain u residue 85 ASN Chi-restraints excluded: chain u residue 128 LYS Chi-restraints excluded: chain u residue 137 ASN Chi-restraints excluded: chain u residue 163 SER Chi-restraints excluded: chain u residue 169 GLU Chi-restraints excluded: chain u residue 193 ILE Chi-restraints excluded: chain u residue 197 PHE Chi-restraints excluded: chain v residue 70 LYS Chi-restraints excluded: chain v residue 108 LEU Chi-restraints excluded: chain v residue 133 LYS Chi-restraints excluded: chain v residue 183 GLN Chi-restraints excluded: chain w residue 58 GLU Chi-restraints excluded: chain w residue 61 LEU Chi-restraints excluded: chain w residue 117 ASN Chi-restraints excluded: chain w residue 174 LYS Chi-restraints excluded: chain w residue 191 PHE Chi-restraints excluded: chain x residue 33 VAL Chi-restraints excluded: chain x residue 108 LEU Chi-restraints excluded: chain y residue 3 LEU Chi-restraints excluded: chain y residue 10 VAL Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain y residue 121 ASN Chi-restraints excluded: chain y residue 156 LEU Chi-restraints excluded: chain y residue 176 LEU Chi-restraints excluded: chain y residue 177 ASP Chi-restraints excluded: chain y residue 182 SER Chi-restraints excluded: chain z residue 4 PHE Chi-restraints excluded: chain z residue 5 ASP Chi-restraints excluded: chain z residue 7 LEU Chi-restraints excluded: chain z residue 15 LEU Chi-restraints excluded: chain z residue 29 LEU Chi-restraints excluded: chain z residue 45 GLN Chi-restraints excluded: chain z residue 131 GLU Chi-restraints excluded: chain z residue 138 MET Chi-restraints excluded: chain z residue 152 LEU Chi-restraints excluded: chain z residue 155 THR Chi-restraints excluded: chain z residue 162 SER Chi-restraints excluded: chain z residue 195 ASN Chi-restraints excluded: chain AA residue 37 GLN Chi-restraints excluded: chain AA residue 50 THR Chi-restraints excluded: chain AA residue 85 ASN Chi-restraints excluded: chain AA residue 128 LYS Chi-restraints excluded: chain AA residue 137 ASN Chi-restraints excluded: chain AA residue 163 SER Chi-restraints excluded: chain AA residue 169 GLU Chi-restraints excluded: chain AA residue 183 GLN Chi-restraints excluded: chain AB residue 37 GLN Chi-restraints excluded: chain AB residue 85 ASN Chi-restraints excluded: chain AB residue 95 LYS Chi-restraints excluded: chain AB residue 96 SER Chi-restraints excluded: chain AB residue 108 LEU Chi-restraints excluded: chain AB residue 117 ASN Chi-restraints excluded: chain AB residue 121 ASN Chi-restraints excluded: chain AC residue 58 GLU Chi-restraints excluded: chain AC residue 111 GLN Chi-restraints excluded: chain AC residue 117 ASN Chi-restraints excluded: chain AC residue 172 GLU Chi-restraints excluded: chain AC residue 191 PHE Chi-restraints excluded: chain AD residue 33 VAL Chi-restraints excluded: chain AD residue 40 LEU Chi-restraints excluded: chain AD residue 85 ASN Chi-restraints excluded: chain AD residue 138 MET Chi-restraints excluded: chain AD residue 201 GLU Chi-restraints excluded: chain AD residue 206 VAL Chi-restraints excluded: chain AE residue 3 LEU Chi-restraints excluded: chain AE residue 10 VAL Chi-restraints excluded: chain AE residue 19 VAL Chi-restraints excluded: chain AE residue 112 ARG Chi-restraints excluded: chain AE residue 121 ASN Chi-restraints excluded: chain AE residue 176 LEU Chi-restraints excluded: chain AE residue 177 ASP Chi-restraints excluded: chain AE residue 182 SER Chi-restraints excluded: chain AF residue 5 ASP Chi-restraints excluded: chain AF residue 7 LEU Chi-restraints excluded: chain AF residue 28 VAL Chi-restraints excluded: chain AF residue 85 ASN Chi-restraints excluded: chain AF residue 136 LYS Chi-restraints excluded: chain AF residue 152 LEU Chi-restraints excluded: chain AF residue 155 THR Chi-restraints excluded: chain AF residue 162 SER Chi-restraints excluded: chain AF residue 197 PHE Chi-restraints excluded: chain AG residue 63 GLN Chi-restraints excluded: chain AG residue 85 ASN Chi-restraints excluded: chain AG residue 128 LYS Chi-restraints excluded: chain AH residue 37 GLN Chi-restraints excluded: chain AH residue 85 ASN Chi-restraints excluded: chain AH residue 108 LEU Chi-restraints excluded: chain AH residue 129 ILE Chi-restraints excluded: chain AH residue 133 LYS Chi-restraints excluded: chain AH residue 140 GLN Chi-restraints excluded: chain AI residue 85 ASN Chi-restraints excluded: chain AI residue 128 LYS Chi-restraints excluded: chain AI residue 134 THR Chi-restraints excluded: chain AI residue 172 GLU Chi-restraints excluded: chain AI residue 191 PHE Chi-restraints excluded: chain AJ residue 42 GLN Chi-restraints excluded: chain AK residue 3 LEU Chi-restraints excluded: chain AK residue 14 ASN Chi-restraints excluded: chain AK residue 112 ARG Chi-restraints excluded: chain AK residue 121 ASN Chi-restraints excluded: chain AK residue 152 LEU Chi-restraints excluded: chain AK residue 156 LEU Chi-restraints excluded: chain AK residue 177 ASP Chi-restraints excluded: chain AK residue 197 PHE Chi-restraints excluded: chain AK residue 199 GLN Chi-restraints excluded: chain AL residue 5 ASP Chi-restraints excluded: chain AL residue 85 ASN Chi-restraints excluded: chain AL residue 136 LYS Chi-restraints excluded: chain AL residue 138 MET Chi-restraints excluded: chain AL residue 162 SER Chi-restraints excluded: chain AL residue 213 LEU Chi-restraints excluded: chain AM residue 63 GLN Chi-restraints excluded: chain AM residue 85 ASN Chi-restraints excluded: chain AM residue 128 LYS Chi-restraints excluded: chain AM residue 137 ASN Chi-restraints excluded: chain AM residue 163 SER Chi-restraints excluded: chain AM residue 169 GLU Chi-restraints excluded: chain AM residue 197 PHE Chi-restraints excluded: chain AN residue 37 GLN Chi-restraints excluded: chain AN residue 85 ASN Chi-restraints excluded: chain AN residue 121 ASN Chi-restraints excluded: chain AN residue 133 LYS Chi-restraints excluded: chain AN residue 140 GLN Chi-restraints excluded: chain AN residue 183 GLN Chi-restraints excluded: chain AO residue 117 ASN Chi-restraints excluded: chain AO residue 133 LYS Chi-restraints excluded: chain AO residue 172 GLU Chi-restraints excluded: chain AO residue 191 PHE Chi-restraints excluded: chain AP residue 47 VAL Chi-restraints excluded: chain AP residue 108 LEU Chi-restraints excluded: chain AQ residue 3 LEU Chi-restraints excluded: chain AQ residue 10 VAL Chi-restraints excluded: chain AQ residue 15 LEU Chi-restraints excluded: chain AQ residue 121 ASN Chi-restraints excluded: chain AQ residue 156 LEU Chi-restraints excluded: chain AQ residue 188 LEU Chi-restraints excluded: chain AR residue 5 ASP Chi-restraints excluded: chain AR residue 7 LEU Chi-restraints excluded: chain AR residue 117 ASN Chi-restraints excluded: chain AR residue 136 LYS Chi-restraints excluded: chain AR residue 138 MET Chi-restraints excluded: chain AR residue 152 LEU Chi-restraints excluded: chain AR residue 155 THR Chi-restraints excluded: chain AR residue 162 SER Chi-restraints excluded: chain AR residue 197 PHE Chi-restraints excluded: chain AS residue 5 ASP Chi-restraints excluded: chain AS residue 37 GLN Chi-restraints excluded: chain AS residue 64 ASP Chi-restraints excluded: chain AS residue 85 ASN Chi-restraints excluded: chain AS residue 93 ARG Chi-restraints excluded: chain AS residue 98 THR Chi-restraints excluded: chain AS residue 128 LYS Chi-restraints excluded: chain AS residue 133 LYS Chi-restraints excluded: chain AS residue 137 ASN Chi-restraints excluded: chain AS residue 155 THR Chi-restraints excluded: chain AS residue 163 SER Chi-restraints excluded: chain AS residue 197 PHE Chi-restraints excluded: chain AT residue 37 GLN Chi-restraints excluded: chain AT residue 67 GLU Chi-restraints excluded: chain AT residue 85 ASN Chi-restraints excluded: chain AT residue 108 LEU Chi-restraints excluded: chain AT residue 137 ASN Chi-restraints excluded: chain AT residue 183 GLN Chi-restraints excluded: chain AU residue 58 GLU Chi-restraints excluded: chain AU residue 117 ASN Chi-restraints excluded: chain AU residue 142 ARG Chi-restraints excluded: chain AU residue 191 PHE Chi-restraints excluded: chain AU residue 193 ILE Chi-restraints excluded: chain AV residue 33 VAL Chi-restraints excluded: chain AV residue 40 LEU Chi-restraints excluded: chain AV residue 108 LEU Chi-restraints excluded: chain AV residue 201 GLU Chi-restraints excluded: chain AV residue 206 VAL Chi-restraints excluded: chain AW residue 15 LEU Chi-restraints excluded: chain AW residue 112 ARG Chi-restraints excluded: chain AW residue 176 LEU Chi-restraints excluded: chain AW residue 177 ASP Chi-restraints excluded: chain AW residue 188 LEU Chi-restraints excluded: chain AW residue 197 PHE Chi-restraints excluded: chain AW residue 201 GLU Chi-restraints excluded: chain AX residue 5 ASP Chi-restraints excluded: chain AX residue 7 LEU Chi-restraints excluded: chain AX residue 28 VAL Chi-restraints excluded: chain AX residue 136 LYS Chi-restraints excluded: chain AX residue 140 GLN Chi-restraints excluded: chain AX residue 152 LEU Chi-restraints excluded: chain AX residue 155 THR Chi-restraints excluded: chain AX residue 197 PHE Chi-restraints excluded: chain AX residue 213 LEU Chi-restraints excluded: chain AY residue 37 GLN Chi-restraints excluded: chain AY residue 64 ASP Chi-restraints excluded: chain AY residue 85 ASN Chi-restraints excluded: chain AY residue 128 LYS Chi-restraints excluded: chain AY residue 137 ASN Chi-restraints excluded: chain AY residue 163 SER Chi-restraints excluded: chain AY residue 169 GLU Chi-restraints excluded: chain AY residue 183 GLN Chi-restraints excluded: chain AY residue 193 ILE Chi-restraints excluded: chain AZ residue 37 GLN Chi-restraints excluded: chain AZ residue 70 LYS Chi-restraints excluded: chain AZ residue 85 ASN Chi-restraints excluded: chain AZ residue 155 THR Chi-restraints excluded: chain A0 residue 33 VAL Chi-restraints excluded: chain A0 residue 36 MET Chi-restraints excluded: chain A0 residue 58 GLU Chi-restraints excluded: chain A0 residue 61 LEU Chi-restraints excluded: chain A0 residue 85 ASN Chi-restraints excluded: chain A0 residue 117 ASN Chi-restraints excluded: chain A0 residue 172 GLU Chi-restraints excluded: chain A0 residue 191 PHE Chi-restraints excluded: chain A0 residue 193 ILE Chi-restraints excluded: chain A0 residue 201 GLU Chi-restraints excluded: chain A1 residue 33 VAL Chi-restraints excluded: chain A1 residue 108 LEU Chi-restraints excluded: chain A1 residue 201 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1890 random chunks: chunk 1126 optimal weight: 9.9990 chunk 727 optimal weight: 9.9990 chunk 1087 optimal weight: 9.9990 chunk 548 optimal weight: 0.6980 chunk 357 optimal weight: 80.0000 chunk 352 optimal weight: 0.5980 chunk 1158 optimal weight: 6.9990 chunk 1241 optimal weight: 7.9990 chunk 900 optimal weight: 0.9990 chunk 169 optimal weight: 5.9990 chunk 1431 optimal weight: 0.9990 overall best weight: 1.8586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 117 ASN ** E 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 111 GLN ** L 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 153 GLN ** P 195 ASN ** 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 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 45 GLN ** T 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 117 ASN ** 3 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 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 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 16 ASN ** h 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 154 GLN n 14 ASN ** n 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 59 GLN ** t 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 59 GLN ** w 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 45 GLN ** z 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 66 GLN AD 111 GLN ** AD 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 199 GLN ** AK 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 45 GLN ** AL 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 173 ASN ** AL 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AN 173 ASN ** AN 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 111 GLN ** AP 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 199 GLN ** AQ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 183 GLN ** AW 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 59 GLN ** AX 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 31 GLN ** A0 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 66 GLN ** A1 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5696 moved from start: 0.9814 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.070 149055 Z= 0.261 Angle : 0.981 18.586 200100 Z= 0.508 Chirality : 0.046 0.419 23205 Planarity : 0.004 0.153 26775 Dihedral : 7.103 175.934 20805 Min Nonbonded Distance : 2.039 Molprobity Statistics. All-atom Clashscore : 29.96 Ramachandran Plot: Outliers : 0.16 % Allowed : 1.48 % Favored : 98.36 % Rotamer: Outliers : 4.47 % Allowed : 35.20 % Favored : 60.33 % 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: 2.23 (0.06), residues: 19110 helix: 1.73 (0.04), residues: 17805 sheet: None (None), residues: 0 loop : -1.84 (0.15), residues: 1305 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP O 71 PHE 0.049 0.002 PHEAL 191 TYR 0.040 0.002 TYRAE 104 ARG 0.018 0.001 ARG 8 49 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38220 Ramachandran restraints generated. 19110 Oldfield, 0 Emsley, 19110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38220 Ramachandran restraints generated. 19110 Oldfield, 0 Emsley, 19110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 6027 residues out of total 15075 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 674 poor density : 5353 time to evaluate : 13.333 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: 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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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 36 MET cc_start: 0.5440 (ppp) cc_final: 0.5093 (ppp) REVERT: B 36 MET cc_start: 0.5309 (ppp) cc_final: 0.5028 (ppp) REVERT: D 16 ASN cc_start: 0.6048 (t0) cc_final: 0.5783 (t0) REVERT: E 97 LEU cc_start: 0.5751 (tt) cc_final: 0.5514 (tt) REVERT: G 36 MET cc_start: 0.4489 (ppp) cc_final: 0.3978 (ppp) REVERT: G 88 ARG cc_start: 0.4015 (OUTLIER) cc_final: 0.3634 (tpt90) REVERT: I 16 ASN cc_start: 0.6539 (t0) cc_final: 0.6043 (t0) REVERT: K 33 VAL cc_start: 0.7376 (m) cc_final: 0.7149 (p) REVERT: K 137 ASN cc_start: 0.5736 (p0) cc_final: 0.5396 (p0) REVERT: L 95 LYS cc_start: 0.6515 (tppt) cc_final: 0.6061 (tppt) REVERT: M 175 VAL cc_start: 0.7136 (t) cc_final: 0.5841 (t) REVERT: N 26 GLU cc_start: 0.5785 (mm-30) cc_final: 0.5315 (mm-30) REVERT: N 36 MET cc_start: 0.4472 (ppp) cc_final: 0.3909 (ppp) REVERT: N 154 GLN cc_start: 0.5893 (pp30) cc_final: 0.5628 (pp30) REVERT: P 27 LYS cc_start: 0.6167 (mmmm) cc_final: 0.5682 (mmmm) REVERT: P 207 GLU cc_start: 0.3904 (OUTLIER) cc_final: 0.2178 (mp0) REVERT: T 17 ASP cc_start: 0.5304 (p0) cc_final: 0.5081 (p0) REVERT: T 114 MET cc_start: 0.4916 (ptp) cc_final: 0.4459 (mtp) REVERT: U 27 LYS cc_start: 0.6544 (mtpp) cc_final: 0.6174 (mtpp) REVERT: V 23 GLU cc_start: 0.7223 (OUTLIER) cc_final: 0.6668 (tm-30) REVERT: Y 21 LYS cc_start: 0.6594 (pttm) cc_final: 0.6337 (pttm) REVERT: Z 108 LEU cc_start: 0.6395 (OUTLIER) cc_final: 0.6106 (tt) REVERT: 0 129 ILE cc_start: 0.7169 (mt) cc_final: 0.6215 (mt) REVERT: 0 174 LYS cc_start: 0.5975 (ptpp) cc_final: 0.5745 (ptpp) REVERT: 3 171 MET cc_start: 0.2665 (ppp) cc_final: 0.2120 (ppp) REVERT: 4 10 VAL cc_start: 0.7360 (OUTLIER) cc_final: 0.7117 (t) REVERT: 4 135 LYS cc_start: 0.5669 (mmtt) cc_final: 0.5422 (mppt) REVERT: 8 97 LEU cc_start: 0.5706 (mt) cc_final: 0.5394 (mt) REVERT: b 151 GLU cc_start: 0.4510 (tp30) cc_final: 0.4292 (tp30) REVERT: c 64 ASP cc_start: 0.4555 (p0) cc_final: 0.3923 (p0) REVERT: c 152 LEU cc_start: 0.7690 (tp) cc_final: 0.7446 (tt) REVERT: g 85 ASN cc_start: 0.5166 (p0) cc_final: 0.4824 (p0) REVERT: g 201 GLU cc_start: 0.2975 (OUTLIER) cc_final: 0.2736 (mm-30) REVERT: h 188 LEU cc_start: 0.6154 (mm) cc_final: 0.5954 (mm) REVERT: i 26 GLU cc_start: 0.4463 (pm20) cc_final: 0.4198 (pm20) REVERT: i 36 MET cc_start: 0.6405 (ppp) cc_final: 0.6135 (ppp) REVERT: i 64 ASP cc_start: 0.4047 (p0) cc_final: 0.3356 (p0) REVERT: j 29 LEU cc_start: 0.6462 (OUTLIER) cc_final: 0.5975 (tt) REVERT: m 201 GLU cc_start: 0.3219 (OUTLIER) cc_final: 0.2739 (mm-30) REVERT: q 106 THR cc_start: 0.7518 (p) cc_final: 0.7290 (p) REVERT: t 17 ASP cc_start: 0.6119 (p0) cc_final: 0.4930 (p0) REVERT: u 6 ARG cc_start: 0.5021 (OUTLIER) cc_final: 0.4678 (mtt180) REVERT: u 26 GLU cc_start: 0.4368 (pm20) cc_final: 0.3927 (pm20) REVERT: u 138 MET cc_start: 0.5769 (ppp) cc_final: 0.5221 (ppp) REVERT: u 213 LEU cc_start: 0.4594 (OUTLIER) cc_final: 0.3288 (tp) REVERT: w 168 PHE cc_start: 0.4856 (t80) cc_final: 0.4596 (t80) REVERT: y 36 MET cc_start: 0.5036 (ppp) cc_final: 0.4721 (ppp) REVERT: y 178 MET cc_start: 0.5605 (mpp) cc_final: 0.5232 (mpp) REVERT: z 4 PHE cc_start: 0.6046 (OUTLIER) cc_final: 0.5799 (m-80) REVERT: z 195 ASN cc_start: 0.5329 (OUTLIER) cc_final: 0.5071 (t0) REVERT: AA 64 ASP cc_start: 0.4074 (p0) cc_final: 0.3657 (p0) REVERT: AA 178 MET cc_start: 0.5380 (mmm) cc_final: 0.5145 (tpp) REVERT: AE 10 VAL cc_start: 0.7643 (OUTLIER) cc_final: 0.7434 (t) REVERT: AE 178 MET cc_start: 0.5116 (mpp) cc_final: 0.4808 (mpp) REVERT: AF 17 ASP cc_start: 0.6155 (p0) cc_final: 0.5241 (p0) REVERT: AH 64 ASP cc_start: 0.4022 (p0) cc_final: 0.3320 (p0) REVERT: AH 97 LEU cc_start: 0.6274 (mp) cc_final: 0.5109 (mp) REVERT: AH 121 ASN cc_start: 0.6875 (p0) cc_final: 0.6567 (p0) REVERT: AI 135 LYS cc_start: 0.4951 (tppt) cc_final: 0.4530 (tppt) REVERT: AI 138 MET cc_start: 0.3480 (tpp) cc_final: 0.3243 (tpp) REVERT: AM 16 ASN cc_start: 0.6092 (t0) cc_final: 0.5750 (t0) REVERT: AM 171 MET cc_start: 0.5219 (mmm) cc_final: 0.4853 (mmm) REVERT: AS 174 LYS cc_start: 0.6175 (OUTLIER) cc_final: 0.5224 (ptpp) REVERT: AX 17 ASP cc_start: 0.6066 (p0) cc_final: 0.5623 (p0) REVERT: A1 43 LEU cc_start: 0.5613 (pp) cc_final: 0.5314 (pp) outliers start: 674 outliers final: 549 residues processed: 5607 average time/residue: 1.2159 time to fit residues: 11780.0147 Evaluate side-chains 5570 residues out of total 15075 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 563 poor density : 5007 time to evaluate : 12.162 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 3 LEU Chi-restraints excluded: chain A residue 121 ASN Chi-restraints excluded: chain A residue 156 LEU Chi-restraints excluded: chain A residue 177 ASP Chi-restraints excluded: chain B residue 5 ASP Chi-restraints excluded: chain B residue 15 LEU Chi-restraints excluded: chain B residue 30 GLU Chi-restraints excluded: chain B residue 85 ASN Chi-restraints excluded: chain B residue 138 MET Chi-restraints excluded: chain B residue 152 LEU Chi-restraints excluded: chain B residue 155 THR Chi-restraints excluded: chain B residue 197 PHE Chi-restraints excluded: chain D residue 85 ASN Chi-restraints excluded: chain D residue 128 LYS Chi-restraints excluded: chain D residue 163 SER Chi-restraints excluded: chain D residue 169 GLU Chi-restraints excluded: chain D residue 183 GLN Chi-restraints excluded: chain D residue 197 PHE Chi-restraints excluded: chain C residue 70 LYS Chi-restraints excluded: chain C residue 136 LYS Chi-restraints excluded: chain C residue 140 GLN Chi-restraints excluded: chain E residue 58 GLU Chi-restraints excluded: chain E residue 114 MET Chi-restraints excluded: chain E residue 117 ASN Chi-restraints excluded: chain E residue 172 GLU Chi-restraints excluded: chain E residue 191 PHE Chi-restraints excluded: chain F residue 49 ARG Chi-restraints excluded: chain F residue 108 LEU Chi-restraints excluded: chain G residue 3 LEU Chi-restraints excluded: chain G residue 15 LEU Chi-restraints excluded: chain G residue 88 ARG Chi-restraints excluded: chain G residue 121 ASN Chi-restraints excluded: chain G residue 125 LEU Chi-restraints excluded: chain G residue 156 LEU Chi-restraints excluded: chain G residue 177 ASP Chi-restraints excluded: chain H residue 5 ASP Chi-restraints excluded: chain H residue 7 LEU Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain H residue 152 LEU Chi-restraints excluded: chain H residue 155 THR Chi-restraints excluded: chain H residue 162 SER Chi-restraints excluded: chain H residue 197 PHE Chi-restraints excluded: chain I residue 128 LYS Chi-restraints excluded: chain I residue 137 ASN Chi-restraints excluded: chain I residue 155 THR Chi-restraints excluded: chain I residue 163 SER Chi-restraints excluded: chain I residue 169 GLU Chi-restraints excluded: chain I residue 197 PHE Chi-restraints excluded: chain J residue 37 GLN Chi-restraints excluded: chain J residue 108 LEU Chi-restraints excluded: chain J residue 129 ILE Chi-restraints excluded: chain J residue 133 LYS Chi-restraints excluded: chain J residue 140 GLN Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain J residue 183 GLN Chi-restraints excluded: chain K residue 104 TYR Chi-restraints excluded: chain K residue 117 ASN Chi-restraints excluded: chain K residue 191 PHE Chi-restraints excluded: chain L residue 33 VAL Chi-restraints excluded: chain L residue 108 LEU Chi-restraints excluded: chain L residue 137 ASN Chi-restraints excluded: chain L residue 201 GLU Chi-restraints excluded: chain M residue 3 LEU Chi-restraints excluded: chain M residue 10 VAL Chi-restraints excluded: chain M residue 121 ASN Chi-restraints excluded: chain M residue 151 GLU Chi-restraints excluded: chain M residue 156 LEU Chi-restraints excluded: chain M residue 177 ASP Chi-restraints excluded: chain N residue 5 ASP Chi-restraints excluded: chain N residue 85 ASN Chi-restraints excluded: chain N residue 131 GLU Chi-restraints excluded: chain N residue 136 LYS Chi-restraints excluded: chain N residue 138 MET Chi-restraints excluded: chain N residue 152 LEU Chi-restraints excluded: chain N residue 155 THR Chi-restraints excluded: chain N residue 162 SER Chi-restraints excluded: chain N residue 197 PHE Chi-restraints excluded: chain O residue 5 ASP Chi-restraints excluded: chain O residue 40 LEU Chi-restraints excluded: chain O residue 85 ASN Chi-restraints excluded: chain O residue 128 LYS Chi-restraints excluded: chain O residue 133 LYS Chi-restraints excluded: chain O residue 137 ASN Chi-restraints excluded: chain O residue 163 SER Chi-restraints excluded: chain P residue 37 GLN Chi-restraints excluded: chain P residue 67 GLU Chi-restraints excluded: chain P residue 85 ASN Chi-restraints excluded: chain P residue 129 ILE Chi-restraints excluded: chain P residue 133 LYS Chi-restraints excluded: chain P residue 140 GLN Chi-restraints excluded: chain P residue 183 GLN Chi-restraints excluded: chain P residue 197 PHE Chi-restraints excluded: chain P residue 207 GLU Chi-restraints excluded: chain Q residue 58 GLU Chi-restraints excluded: chain Q residue 133 LYS Chi-restraints excluded: chain Q residue 191 PHE Chi-restraints excluded: chain R residue 49 ARG Chi-restraints excluded: chain R residue 108 LEU Chi-restraints excluded: chain R residue 137 ASN Chi-restraints excluded: chain R residue 201 GLU Chi-restraints excluded: chain R residue 206 VAL Chi-restraints excluded: chain S residue 3 LEU Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 121 ASN Chi-restraints excluded: chain S residue 126 GLU Chi-restraints excluded: chain S residue 175 VAL Chi-restraints excluded: chain S residue 177 ASP Chi-restraints excluded: chain T residue 5 ASP Chi-restraints excluded: chain T residue 45 GLN Chi-restraints excluded: chain T residue 117 ASN Chi-restraints excluded: chain T residue 152 LEU Chi-restraints excluded: chain T residue 155 THR Chi-restraints excluded: chain T residue 197 PHE Chi-restraints excluded: chain U residue 37 GLN Chi-restraints excluded: chain U residue 43 LEU Chi-restraints excluded: chain U residue 64 ASP Chi-restraints excluded: chain U residue 85 ASN Chi-restraints excluded: chain U residue 121 ASN Chi-restraints excluded: chain U residue 128 LYS Chi-restraints excluded: chain U residue 137 ASN Chi-restraints excluded: chain U residue 155 THR Chi-restraints excluded: chain U residue 163 SER Chi-restraints excluded: chain U residue 169 GLU Chi-restraints excluded: chain U residue 197 PHE Chi-restraints excluded: chain V residue 23 GLU Chi-restraints excluded: chain V residue 37 GLN Chi-restraints excluded: chain V residue 85 ASN Chi-restraints excluded: chain V residue 108 LEU Chi-restraints excluded: chain V residue 129 ILE Chi-restraints excluded: chain V residue 140 GLN Chi-restraints excluded: chain W residue 58 GLU Chi-restraints excluded: chain W residue 61 LEU Chi-restraints excluded: chain W residue 85 ASN Chi-restraints excluded: chain W residue 191 PHE Chi-restraints excluded: chain X residue 57 THR Chi-restraints excluded: chain X residue 201 GLU Chi-restraints excluded: chain X residue 206 VAL Chi-restraints excluded: chain Y residue 3 LEU Chi-restraints excluded: chain Y residue 10 VAL Chi-restraints excluded: chain Y residue 15 LEU Chi-restraints excluded: chain Y residue 88 ARG Chi-restraints excluded: chain Y residue 112 ARG Chi-restraints excluded: chain Y residue 118 LEU Chi-restraints excluded: chain Y residue 121 ASN Chi-restraints excluded: chain Y residue 177 ASP Chi-restraints excluded: chain Z residue 4 PHE Chi-restraints excluded: chain Z residue 5 ASP Chi-restraints excluded: chain Z residue 7 LEU Chi-restraints excluded: chain Z residue 15 LEU Chi-restraints excluded: chain Z residue 19 VAL Chi-restraints excluded: chain Z residue 108 LEU Chi-restraints excluded: chain Z residue 138 MET Chi-restraints excluded: chain Z residue 152 LEU Chi-restraints excluded: chain Z residue 155 THR Chi-restraints excluded: chain Z residue 162 SER Chi-restraints excluded: chain Z residue 172 GLU Chi-restraints excluded: chain Z residue 197 PHE Chi-restraints excluded: chain 0 residue 43 LEU Chi-restraints excluded: chain 0 residue 61 LEU Chi-restraints excluded: chain 0 residue 63 GLN Chi-restraints excluded: chain 0 residue 85 ASN Chi-restraints excluded: chain 0 residue 105 GLN Chi-restraints excluded: chain 0 residue 128 LYS Chi-restraints excluded: chain 0 residue 137 ASN Chi-restraints excluded: chain 0 residue 151 GLU Chi-restraints excluded: chain 0 residue 163 SER Chi-restraints excluded: chain 1 residue 37 GLN Chi-restraints excluded: chain 1 residue 70 LYS Chi-restraints excluded: chain 1 residue 77 LEU Chi-restraints excluded: chain 1 residue 108 LEU Chi-restraints excluded: chain 1 residue 129 ILE Chi-restraints excluded: chain 1 residue 140 GLN Chi-restraints excluded: chain 2 residue 58 GLU Chi-restraints excluded: chain 2 residue 61 LEU Chi-restraints excluded: chain 2 residue 117 ASN Chi-restraints excluded: chain 2 residue 172 GLU Chi-restraints excluded: chain 2 residue 174 LYS Chi-restraints excluded: chain 2 residue 191 PHE Chi-restraints excluded: chain 3 residue 42 GLN Chi-restraints excluded: chain 3 residue 108 LEU Chi-restraints excluded: chain 3 residue 201 GLU Chi-restraints excluded: chain 3 residue 206 VAL Chi-restraints excluded: chain 4 residue 3 LEU Chi-restraints excluded: chain 4 residue 10 VAL Chi-restraints excluded: chain 4 residue 121 ASN Chi-restraints excluded: chain 4 residue 126 GLU Chi-restraints excluded: chain 4 residue 156 LEU Chi-restraints excluded: chain 4 residue 177 ASP Chi-restraints excluded: chain 4 residue 188 LEU Chi-restraints excluded: chain 5 residue 5 ASP Chi-restraints excluded: chain 5 residue 7 LEU Chi-restraints excluded: chain 5 residue 19 VAL Chi-restraints excluded: chain 5 residue 45 GLN Chi-restraints excluded: chain 5 residue 85 ASN Chi-restraints excluded: chain 5 residue 152 LEU Chi-restraints excluded: chain 5 residue 155 THR Chi-restraints excluded: chain 5 residue 162 SER Chi-restraints excluded: chain 5 residue 172 GLU Chi-restraints excluded: chain 5 residue 197 PHE Chi-restraints excluded: chain 6 residue 85 ASN Chi-restraints excluded: chain 6 residue 128 LYS Chi-restraints excluded: chain 6 residue 137 ASN Chi-restraints excluded: chain 6 residue 163 SER Chi-restraints excluded: chain 6 residue 169 GLU Chi-restraints excluded: chain 6 residue 197 PHE Chi-restraints excluded: chain 7 residue 5 ASP Chi-restraints excluded: chain 7 residue 11 VAL Chi-restraints excluded: chain 7 residue 37 GLN Chi-restraints excluded: chain 7 residue 85 ASN Chi-restraints excluded: chain 7 residue 108 LEU Chi-restraints excluded: chain 7 residue 131 GLU Chi-restraints excluded: chain 8 residue 38 GLU Chi-restraints excluded: chain 8 residue 58 GLU Chi-restraints excluded: chain 8 residue 85 ASN Chi-restraints excluded: chain 8 residue 172 GLU Chi-restraints excluded: chain 8 residue 174 LYS Chi-restraints excluded: chain 8 residue 191 PHE Chi-restraints excluded: chain 9 residue 201 GLU Chi-restraints excluded: chain a residue 121 ASN Chi-restraints excluded: chain a residue 156 LEU Chi-restraints excluded: chain a residue 169 GLU Chi-restraints excluded: chain a residue 177 ASP Chi-restraints excluded: chain a residue 182 SER Chi-restraints excluded: chain b residue 5 ASP Chi-restraints excluded: chain b residue 7 LEU Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 136 LYS Chi-restraints excluded: chain b residue 152 LEU Chi-restraints excluded: chain b residue 155 THR Chi-restraints excluded: chain b residue 162 SER Chi-restraints excluded: chain b residue 197 PHE Chi-restraints excluded: chain c residue 85 ASN Chi-restraints excluded: chain c residue 86 LEU Chi-restraints excluded: chain c residue 128 LYS Chi-restraints excluded: chain c residue 137 ASN Chi-restraints excluded: chain c residue 163 SER Chi-restraints excluded: chain c residue 169 GLU Chi-restraints excluded: chain c residue 197 PHE Chi-restraints excluded: chain d residue 37 GLN 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 171 MET Chi-restraints excluded: chain d residue 173 ASN Chi-restraints excluded: chain d residue 183 GLN Chi-restraints excluded: chain e residue 117 ASN Chi-restraints excluded: chain e residue 172 GLU Chi-restraints excluded: chain e residue 191 PHE Chi-restraints excluded: chain f residue 108 LEU Chi-restraints excluded: chain f residue 206 VAL Chi-restraints excluded: chain g residue 3 LEU Chi-restraints excluded: chain g residue 10 VAL Chi-restraints excluded: chain g residue 112 ARG Chi-restraints excluded: chain g residue 121 ASN Chi-restraints excluded: chain g residue 156 LEU Chi-restraints excluded: chain g residue 197 PHE Chi-restraints excluded: chain g residue 201 GLU Chi-restraints excluded: chain h residue 5 ASP Chi-restraints excluded: chain h residue 7 LEU Chi-restraints excluded: chain h residue 19 VAL Chi-restraints excluded: chain h residue 29 LEU Chi-restraints excluded: chain h residue 136 LYS Chi-restraints excluded: chain h residue 151 GLU Chi-restraints excluded: chain h residue 152 LEU Chi-restraints excluded: chain h residue 155 THR Chi-restraints excluded: chain h residue 162 SER Chi-restraints excluded: chain h residue 197 PHE Chi-restraints excluded: chain i residue 27 LYS Chi-restraints excluded: chain i residue 37 GLN Chi-restraints excluded: chain i residue 43 LEU Chi-restraints excluded: chain i residue 85 ASN Chi-restraints excluded: chain i residue 113 THR Chi-restraints excluded: chain i residue 128 LYS Chi-restraints excluded: chain i residue 163 SER Chi-restraints excluded: chain i residue 169 GLU Chi-restraints excluded: chain i residue 197 PHE Chi-restraints excluded: chain j residue 5 ASP Chi-restraints excluded: chain j residue 7 LEU Chi-restraints excluded: chain j residue 29 LEU Chi-restraints excluded: chain j residue 37 GLN Chi-restraints excluded: chain j residue 70 LYS Chi-restraints excluded: chain j residue 85 ASN Chi-restraints excluded: chain j residue 133 LYS Chi-restraints excluded: chain j residue 140 GLN Chi-restraints excluded: chain j residue 172 GLU Chi-restraints excluded: chain k residue 58 GLU Chi-restraints excluded: chain k residue 191 PHE Chi-restraints excluded: chain l residue 42 GLN Chi-restraints excluded: chain l residue 108 LEU Chi-restraints excluded: chain l residue 206 VAL Chi-restraints excluded: chain m residue 3 LEU Chi-restraints excluded: chain m residue 112 ARG Chi-restraints excluded: chain m residue 121 ASN Chi-restraints excluded: chain m residue 151 GLU Chi-restraints excluded: chain m residue 165 THR Chi-restraints excluded: chain m residue 177 ASP Chi-restraints excluded: chain m residue 182 SER Chi-restraints excluded: chain m residue 197 PHE Chi-restraints excluded: chain m residue 201 GLU Chi-restraints excluded: chain n residue 5 ASP Chi-restraints excluded: chain n residue 7 LEU Chi-restraints excluded: chain n residue 85 ASN Chi-restraints excluded: chain n residue 128 LYS Chi-restraints excluded: chain n residue 136 LYS Chi-restraints excluded: chain n residue 138 MET Chi-restraints excluded: chain n residue 152 LEU Chi-restraints excluded: chain n residue 171 MET Chi-restraints excluded: chain n residue 197 PHE Chi-restraints excluded: chain o residue 64 ASP Chi-restraints excluded: chain o residue 85 ASN Chi-restraints excluded: chain o residue 128 LYS Chi-restraints excluded: chain o residue 169 GLU Chi-restraints excluded: chain o residue 179 GLU Chi-restraints excluded: chain p residue 67 GLU Chi-restraints excluded: chain p residue 85 ASN Chi-restraints excluded: chain p residue 108 LEU Chi-restraints excluded: chain p residue 133 LYS Chi-restraints excluded: chain p residue 140 GLN Chi-restraints excluded: chain p residue 197 PHE Chi-restraints excluded: chain q residue 117 ASN Chi-restraints excluded: chain q residue 134 THR Chi-restraints excluded: chain q residue 172 GLU Chi-restraints excluded: chain q residue 191 PHE Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 57 THR Chi-restraints excluded: chain r residue 201 GLU Chi-restraints excluded: chain r residue 206 VAL Chi-restraints excluded: chain s residue 3 LEU Chi-restraints excluded: chain s residue 15 LEU Chi-restraints excluded: chain s residue 121 ASN Chi-restraints excluded: chain s residue 156 LEU Chi-restraints excluded: chain s residue 176 LEU Chi-restraints excluded: chain s residue 177 ASP Chi-restraints excluded: chain s residue 182 SER Chi-restraints excluded: chain t residue 5 ASP Chi-restraints excluded: chain t residue 7 LEU Chi-restraints excluded: chain t residue 19 VAL Chi-restraints excluded: chain t residue 29 LEU Chi-restraints excluded: chain t residue 45 GLN Chi-restraints excluded: chain t residue 59 GLN Chi-restraints excluded: chain t residue 85 ASN Chi-restraints excluded: chain t residue 131 GLU Chi-restraints excluded: chain t residue 137 ASN Chi-restraints excluded: chain t residue 152 LEU Chi-restraints excluded: chain t residue 155 THR Chi-restraints excluded: chain t residue 162 SER Chi-restraints excluded: chain t residue 197 PHE Chi-restraints excluded: chain u residue 5 ASP Chi-restraints excluded: chain u residue 6 ARG Chi-restraints excluded: chain u residue 85 ASN Chi-restraints excluded: chain u residue 128 LYS Chi-restraints excluded: chain u residue 137 ASN Chi-restraints excluded: chain u residue 155 THR Chi-restraints excluded: chain u residue 163 SER Chi-restraints excluded: chain u residue 169 GLU Chi-restraints excluded: chain u residue 193 ILE Chi-restraints excluded: chain u residue 213 LEU Chi-restraints excluded: chain v residue 37 GLN Chi-restraints excluded: chain v residue 70 LYS Chi-restraints excluded: chain v residue 108 LEU Chi-restraints excluded: chain v residue 117 ASN Chi-restraints excluded: chain v residue 133 LYS Chi-restraints excluded: chain v residue 183 GLN Chi-restraints excluded: chain v residue 197 PHE Chi-restraints excluded: chain w residue 58 GLU Chi-restraints excluded: chain w residue 61 LEU Chi-restraints excluded: chain w residue 117 ASN Chi-restraints excluded: chain w residue 191 PHE Chi-restraints excluded: chain x residue 33 VAL Chi-restraints excluded: chain x residue 38 GLU Chi-restraints excluded: chain x residue 108 LEU Chi-restraints excluded: chain y residue 3 LEU Chi-restraints excluded: chain y residue 10 VAL Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain y residue 121 ASN Chi-restraints excluded: chain y residue 156 LEU Chi-restraints excluded: chain y residue 176 LEU Chi-restraints excluded: chain y residue 177 ASP Chi-restraints excluded: chain z residue 4 PHE Chi-restraints excluded: chain z residue 5 ASP Chi-restraints excluded: chain z residue 7 LEU Chi-restraints excluded: chain z residue 15 LEU Chi-restraints excluded: chain z residue 29 LEU Chi-restraints excluded: chain z residue 45 GLN Chi-restraints excluded: chain z residue 128 LYS Chi-restraints excluded: chain z residue 138 MET Chi-restraints excluded: chain z residue 152 LEU Chi-restraints excluded: chain z residue 155 THR Chi-restraints excluded: chain z residue 162 SER Chi-restraints excluded: chain z residue 195 ASN Chi-restraints excluded: chain AA residue 37 GLN Chi-restraints excluded: chain AA residue 50 THR Chi-restraints excluded: chain AA residue 85 ASN Chi-restraints excluded: chain AA residue 128 LYS Chi-restraints excluded: chain AA residue 137 ASN Chi-restraints excluded: chain AA residue 163 SER Chi-restraints excluded: chain AA residue 169 GLU Chi-restraints excluded: chain AA residue 183 GLN Chi-restraints excluded: chain AB residue 37 GLN Chi-restraints excluded: chain AB residue 85 ASN Chi-restraints excluded: chain AB residue 95 LYS Chi-restraints excluded: chain AB residue 96 SER Chi-restraints excluded: chain AB residue 108 LEU Chi-restraints excluded: chain AB residue 117 ASN Chi-restraints excluded: chain AB residue 133 LYS Chi-restraints excluded: chain AC residue 58 GLU Chi-restraints excluded: chain AC residue 117 ASN Chi-restraints excluded: chain AC residue 172 GLU Chi-restraints excluded: chain AC residue 191 PHE Chi-restraints excluded: chain AD residue 33 VAL Chi-restraints excluded: chain AD residue 138 MET Chi-restraints excluded: chain AD residue 201 GLU Chi-restraints excluded: chain AD residue 206 VAL Chi-restraints excluded: chain AE residue 3 LEU Chi-restraints excluded: chain AE residue 10 VAL Chi-restraints excluded: chain AE residue 112 ARG Chi-restraints excluded: chain AE residue 121 ASN Chi-restraints excluded: chain AE residue 176 LEU Chi-restraints excluded: chain AE residue 177 ASP Chi-restraints excluded: chain AF residue 5 ASP Chi-restraints excluded: chain AF residue 7 LEU Chi-restraints excluded: chain AF residue 15 LEU Chi-restraints excluded: chain AF residue 28 VAL Chi-restraints excluded: chain AF residue 85 ASN Chi-restraints excluded: chain AF residue 136 LYS Chi-restraints excluded: chain AF residue 152 LEU Chi-restraints excluded: chain AF residue 155 THR Chi-restraints excluded: chain AF residue 162 SER Chi-restraints excluded: chain AG residue 63 GLN Chi-restraints excluded: chain AG residue 85 ASN Chi-restraints excluded: chain AG residue 128 LYS Chi-restraints excluded: chain AG residue 163 SER Chi-restraints excluded: chain AG residue 169 GLU Chi-restraints excluded: chain AH residue 37 GLN Chi-restraints excluded: chain AH residue 85 ASN Chi-restraints excluded: chain AH residue 129 ILE Chi-restraints excluded: chain AH residue 133 LYS Chi-restraints excluded: chain AH residue 140 GLN Chi-restraints excluded: chain AH residue 206 VAL Chi-restraints excluded: chain AI residue 85 ASN Chi-restraints excluded: chain AI residue 117 ASN Chi-restraints excluded: chain AI residue 134 THR Chi-restraints excluded: chain AI residue 172 GLU Chi-restraints excluded: chain AI residue 191 PHE Chi-restraints excluded: chain AJ residue 42 GLN Chi-restraints excluded: chain AK residue 3 LEU Chi-restraints excluded: chain AK residue 14 ASN Chi-restraints excluded: chain AK residue 121 ASN Chi-restraints excluded: chain AK residue 152 LEU Chi-restraints excluded: chain AK residue 156 LEU Chi-restraints excluded: chain AK residue 177 ASP Chi-restraints excluded: chain AK residue 199 GLN Chi-restraints excluded: chain AL residue 5 ASP Chi-restraints excluded: chain AL residue 45 GLN Chi-restraints excluded: chain AL residue 85 ASN Chi-restraints excluded: chain AL residue 136 LYS Chi-restraints excluded: chain AL residue 138 MET Chi-restraints excluded: chain AL residue 162 SER Chi-restraints excluded: chain AM residue 5 ASP Chi-restraints excluded: chain AM residue 63 GLN Chi-restraints excluded: chain AM residue 85 ASN Chi-restraints excluded: chain AM residue 128 LYS Chi-restraints excluded: chain AM residue 137 ASN Chi-restraints excluded: chain AM residue 163 SER Chi-restraints excluded: chain AM residue 169 GLU Chi-restraints excluded: chain AN residue 37 GLN Chi-restraints excluded: chain AN residue 85 ASN Chi-restraints excluded: chain AN residue 121 ASN Chi-restraints excluded: chain AN residue 130 SER Chi-restraints excluded: chain AN residue 133 LYS Chi-restraints excluded: chain AN residue 140 GLN Chi-restraints excluded: chain AN residue 155 THR Chi-restraints excluded: chain AN residue 183 GLN Chi-restraints excluded: chain AO residue 61 LEU Chi-restraints excluded: chain AO residue 117 ASN Chi-restraints excluded: chain AO residue 172 GLU Chi-restraints excluded: chain AO residue 191 PHE Chi-restraints excluded: chain AP residue 47 VAL Chi-restraints excluded: chain AP residue 108 LEU Chi-restraints excluded: chain AQ residue 3 LEU Chi-restraints excluded: chain AQ residue 15 LEU Chi-restraints excluded: chain AQ residue 121 ASN Chi-restraints excluded: chain AQ residue 156 LEU Chi-restraints excluded: chain AQ residue 182 SER Chi-restraints excluded: chain AQ residue 188 LEU Chi-restraints excluded: chain AQ residue 197 PHE Chi-restraints excluded: chain AR residue 5 ASP Chi-restraints excluded: chain AR residue 7 LEU Chi-restraints excluded: chain AR residue 136 LYS Chi-restraints excluded: chain AR residue 138 MET Chi-restraints excluded: chain AR residue 152 LEU Chi-restraints excluded: chain AR residue 155 THR Chi-restraints excluded: chain AR residue 162 SER Chi-restraints excluded: chain AR residue 197 PHE Chi-restraints excluded: chain AS residue 5 ASP Chi-restraints excluded: chain AS residue 37 GLN Chi-restraints excluded: chain AS residue 64 ASP Chi-restraints excluded: chain AS residue 85 ASN Chi-restraints excluded: chain AS residue 93 ARG Chi-restraints excluded: chain AS residue 98 THR Chi-restraints excluded: chain AS residue 128 LYS Chi-restraints excluded: chain AS residue 137 ASN Chi-restraints excluded: chain AS residue 139 LEU Chi-restraints excluded: chain AS residue 155 THR Chi-restraints excluded: chain AS residue 163 SER Chi-restraints excluded: chain AS residue 174 LYS Chi-restraints excluded: chain AT residue 37 GLN Chi-restraints excluded: chain AT residue 67 GLU Chi-restraints excluded: chain AT residue 85 ASN Chi-restraints excluded: chain AT residue 108 LEU Chi-restraints excluded: chain AT residue 137 ASN Chi-restraints excluded: chain AT residue 183 GLN Chi-restraints excluded: chain AU residue 58 GLU Chi-restraints excluded: chain AU residue 117 ASN Chi-restraints excluded: chain AU residue 142 ARG Chi-restraints excluded: chain AU residue 191 PHE Chi-restraints excluded: chain AU residue 193 ILE Chi-restraints excluded: chain AV residue 33 VAL Chi-restraints excluded: chain AV residue 108 LEU Chi-restraints excluded: chain AV residue 201 GLU Chi-restraints excluded: chain AW residue 15 LEU Chi-restraints excluded: chain AW residue 121 ASN Chi-restraints excluded: chain AW residue 176 LEU Chi-restraints excluded: chain AW residue 177 ASP Chi-restraints excluded: chain AW residue 188 LEU Chi-restraints excluded: chain AW residue 197 PHE Chi-restraints excluded: chain AX residue 5 ASP Chi-restraints excluded: chain AX residue 7 LEU Chi-restraints excluded: chain AX residue 28 VAL Chi-restraints excluded: chain AX residue 29 LEU Chi-restraints excluded: chain AX residue 117 ASN Chi-restraints excluded: chain AX residue 140 GLN Chi-restraints excluded: chain AX residue 152 LEU Chi-restraints excluded: chain AX residue 155 THR Chi-restraints excluded: chain AX residue 197 PHE Chi-restraints excluded: chain AX residue 213 LEU Chi-restraints excluded: chain AY residue 64 ASP Chi-restraints excluded: chain AY residue 85 ASN Chi-restraints excluded: chain AY residue 98 THR Chi-restraints excluded: chain AY residue 128 LYS Chi-restraints excluded: chain AY residue 137 ASN Chi-restraints excluded: chain AY residue 163 SER Chi-restraints excluded: chain AY residue 169 GLU Chi-restraints excluded: chain AY residue 174 LYS Chi-restraints excluded: chain AY residue 183 GLN Chi-restraints excluded: chain AY residue 193 ILE Chi-restraints excluded: chain AZ residue 37 GLN Chi-restraints excluded: chain AZ residue 70 LYS Chi-restraints excluded: chain AZ residue 85 ASN Chi-restraints excluded: chain AZ residue 117 ASN Chi-restraints excluded: chain AZ residue 155 THR Chi-restraints excluded: chain A0 residue 58 GLU Chi-restraints excluded: chain A0 residue 61 LEU Chi-restraints excluded: chain A0 residue 85 ASN Chi-restraints excluded: chain A0 residue 117 ASN Chi-restraints excluded: chain A0 residue 147 LYS Chi-restraints excluded: chain A0 residue 191 PHE Chi-restraints excluded: chain A0 residue 193 ILE Chi-restraints excluded: chain A1 residue 33 VAL Chi-restraints excluded: chain A1 residue 108 LEU Chi-restraints excluded: chain A1 residue 122 LEU Chi-restraints excluded: chain A1 residue 201 GLU Chi-restraints excluded: chain A1 residue 206 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1890 random chunks: chunk 1657 optimal weight: 6.9990 chunk 1745 optimal weight: 8.9990 chunk 1592 optimal weight: 4.9990 chunk 1697 optimal weight: 0.6980 chunk 1744 optimal weight: 20.0000 chunk 1021 optimal weight: 6.9990 chunk 739 optimal weight: 6.9990 chunk 1332 optimal weight: 5.9990 chunk 520 optimal weight: 0.9990 chunk 1533 optimal weight: 10.0000 chunk 1605 optimal weight: 3.9990 overall best weight: 3.3388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 31 GLN ** E 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 117 ASN ** E 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 183 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 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 196 GLN ** G 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 37 GLN ** H 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 85 ASN ** I 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 153 GLN ** I 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 62 ASN ** K 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 140 GLN ** P 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 195 ASN ** 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 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 66 GLN R 111 GLN ** R 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 66 GLN ** W 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 66 GLN ** 2 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 66 GLN ** 6 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 42 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** ** 8 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 37 GLN ** t 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 42 GLN ** y 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 154 GLN ** y 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 37 GLN z 45 GLN z 59 GLN ** z 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 66 GLN ** AC 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 111 GLN ** AD 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 37 GLN ** AJ 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 196 GLN ** AK 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 140 GLN AS 153 GLN ** AS 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 111 GLN ** AV 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 199 GLN ** AW 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 117 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 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5775 moved from start: 1.0070 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.067 149055 Z= 0.309 Angle : 1.029 16.268 200100 Z= 0.538 Chirality : 0.048 0.444 23205 Planarity : 0.005 0.092 26775 Dihedral : 7.094 173.733 20805 Min Nonbonded Distance : 2.044 Molprobity Statistics. All-atom Clashscore : 34.29 Ramachandran Plot: Outliers : 0.16 % Allowed : 1.85 % Favored : 97.99 % Rotamer: Outliers : 4.34 % Allowed : 36.31 % Favored : 59.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.11 % 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: 1.82 (0.06), residues: 19110 helix: 1.44 (0.04), residues: 18015 sheet: None (None), residues: 0 loop : -2.10 (0.16), residues: 1095 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP c 71 PHE 0.041 0.002 PHE H 191 TYR 0.049 0.002 TYR O 104 ARG 0.018 0.001 ARGAV 120 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38220 Ramachandran restraints generated. 19110 Oldfield, 0 Emsley, 19110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38220 Ramachandran restraints generated. 19110 Oldfield, 0 Emsley, 19110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5830 residues out of total 15075 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 655 poor density : 5175 time to evaluate : 13.306 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 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symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 17 ASP cc_start: 0.6313 (p0) cc_final: 0.5665 (p0) REVERT: A 36 MET cc_start: 0.5518 (ppp) cc_final: 0.5271 (ppp) REVERT: B 36 MET cc_start: 0.5377 (ppp) cc_final: 0.5032 (ppp) REVERT: B 171 MET cc_start: 0.6198 (mmt) cc_final: 0.5691 (mmm) REVERT: D 95 LYS cc_start: 0.7013 (mtpt) cc_final: 0.6642 (mttt) REVERT: D 174 LYS cc_start: 0.6243 (ptpp) cc_final: 0.5199 (ptpp) REVERT: C 193 ILE cc_start: 0.5709 (pt) cc_final: 0.5344 (pt) REVERT: G 36 MET cc_start: 0.4521 (ppp) cc_final: 0.4066 (ppp) REVERT: G 88 ARG cc_start: 0.4025 (OUTLIER) cc_final: 0.3616 (tpt90) REVERT: H 18 LEU cc_start: 0.7248 (pp) cc_final: 0.6611 (pp) REVERT: I 16 ASN cc_start: 0.6497 (t0) cc_final: 0.6028 (t0) REVERT: K 137 ASN cc_start: 0.6228 (p0) cc_final: 0.5694 (p0) REVERT: K 138 MET cc_start: 0.4126 (ppp) cc_final: 0.3840 (tpp) REVERT: M 36 MET cc_start: 0.4402 (ppp) cc_final: 0.4129 (ppp) REVERT: N 26 GLU cc_start: 0.5805 (mm-30) cc_final: 0.5418 (mm-30) REVERT: N 36 MET cc_start: 0.4901 (ppp) cc_final: 0.4406 (ppp) REVERT: O 21 LYS cc_start: 0.6796 (pttt) cc_final: 0.6484 (pttm) REVERT: O 36 MET cc_start: 0.6921 (ppp) cc_final: 0.6613 (ppp) REVERT: P 207 GLU cc_start: 0.3941 (OUTLIER) cc_final: 0.1822 (mp0) REVERT: T 17 ASP cc_start: 0.5408 (p0) cc_final: 0.4857 (p0) REVERT: T 64 ASP cc_start: 0.4930 (p0) cc_final: 0.4494 (p0) REVERT: W 137 ASN cc_start: 0.5823 (p0) cc_final: 0.5401 (p0) REVERT: Y 17 ASP cc_start: 0.5194 (t0) cc_final: 0.4795 (t0) REVERT: 0 36 MET cc_start: 0.6362 (ppp) cc_final: 0.6123 (ppp) REVERT: 3 171 MET cc_start: 0.2502 (ppp) cc_final: 0.2298 (ppp) REVERT: 5 51 ILE cc_start: 0.7285 (mm) cc_final: 0.6827 (mm) REVERT: 8 138 MET cc_start: 0.4506 (ppp) cc_final: 0.3622 (ttm) REVERT: 8 171 MET cc_start: 0.4895 (mmp) cc_final: 0.4565 (mmp) REVERT: c 27 LYS cc_start: 0.5919 (mtpp) cc_final: 0.5036 (mtmt) REVERT: e 137 ASN cc_start: 0.5691 (p0) cc_final: 0.5464 (p0) REVERT: g 201 GLU cc_start: 0.3218 (OUTLIER) cc_final: 0.2989 (mm-30) REVERT: i 36 MET cc_start: 0.6500 (ppp) cc_final: 0.6222 (ppp) REVERT: m 201 GLU cc_start: 0.3563 (OUTLIER) cc_final: 0.2850 (mm-30) REVERT: n 17 ASP cc_start: 0.5597 (p0) cc_final: 0.4920 (p0) REVERT: n 51 ILE cc_start: 0.6825 (mm) cc_final: 0.6157 (mm) REVERT: n 194 GLU cc_start: 0.5714 (OUTLIER) cc_final: 0.5178 (pp20) REVERT: o 213 LEU cc_start: 0.4390 (OUTLIER) cc_final: 0.3177 (tp) REVERT: q 60 ARG cc_start: 0.5658 (mtm180) cc_final: 0.5272 (ttm110) REVERT: q 135 LYS cc_start: 0.7437 (pptt) cc_final: 0.7171 (pptt) REVERT: t 17 ASP cc_start: 0.6427 (p0) cc_final: 0.5711 (p0) REVERT: u 213 LEU cc_start: 0.4517 (OUTLIER) cc_final: 0.4042 (tp) REVERT: w 137 ASN cc_start: 0.6018 (p0) cc_final: 0.5556 (p0) REVERT: y 36 MET cc_start: 0.5064 (ppp) cc_final: 0.4737 (ppp) REVERT: z 4 PHE cc_start: 0.6172 (OUTLIER) cc_final: 0.5803 (m-80) REVERT: z 195 ASN cc_start: 0.5393 (OUTLIER) cc_final: 0.5191 (t0) REVERT: AA 178 MET cc_start: 0.5530 (mmm) cc_final: 0.5207 (tpp) REVERT: AF 17 ASP cc_start: 0.6248 (p0) cc_final: 0.5084 (p0) REVERT: AF 138 MET cc_start: 0.6531 (ttp) cc_final: 0.6328 (ttp) REVERT: AG 21 LYS cc_start: 0.7156 (mttt) cc_final: 0.6920 (pttm) REVERT: AM 16 ASN cc_start: 0.6339 (t0) cc_final: 0.6035 (t0) REVERT: AM 24 ASP cc_start: 0.5125 (p0) cc_final: 0.4503 (p0) REVERT: AM 27 LYS cc_start: 0.5864 (mtpp) cc_final: 0.5562 (ptpp) REVERT: AN 16 ASN cc_start: 0.5827 (t0) cc_final: 0.5586 (t0) REVERT: AQ 17 ASP cc_start: 0.5445 (p0) cc_final: 0.3872 (p0) REVERT: AS 174 LYS cc_start: 0.6066 (OUTLIER) cc_final: 0.5196 (ptpp) REVERT: AT 30 GLU cc_start: 0.4447 (mm-30) cc_final: 0.3009 (mm-30) REVERT: AX 17 ASP cc_start: 0.6045 (p0) cc_final: 0.5412 (p0) REVERT: AX 136 LYS cc_start: 0.7146 (OUTLIER) cc_final: 0.6739 (ptmm) REVERT: AX 171 MET cc_start: 0.5631 (mmm) cc_final: 0.5140 (mmm) REVERT: AY 129 ILE cc_start: 0.6447 (mp) cc_final: 0.6103 (mp) REVERT: A0 33 VAL cc_start: 0.7668 (m) cc_final: 0.7209 (m) REVERT: A1 43 LEU cc_start: 0.5826 (pp) cc_final: 0.5385 (pp) outliers start: 655 outliers final: 569 residues processed: 5431 average time/residue: 1.2122 time to fit residues: 11394.0509 Evaluate side-chains 5499 residues out of total 15075 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 580 poor density : 4919 time to evaluate : 12.876 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 3 LEU Chi-restraints excluded: chain A residue 121 ASN Chi-restraints excluded: chain A residue 156 LEU Chi-restraints excluded: chain A residue 177 ASP Chi-restraints excluded: chain B residue 5 ASP Chi-restraints excluded: chain B residue 15 LEU Chi-restraints excluded: chain B residue 30 GLU Chi-restraints excluded: chain B residue 85 ASN Chi-restraints excluded: chain B residue 138 MET Chi-restraints excluded: chain B residue 155 THR Chi-restraints excluded: chain B residue 197 PHE Chi-restraints excluded: chain D residue 85 ASN Chi-restraints excluded: chain D residue 128 LYS Chi-restraints excluded: chain D residue 163 SER Chi-restraints excluded: chain D residue 169 GLU Chi-restraints excluded: chain D residue 183 GLN Chi-restraints excluded: chain D residue 197 PHE Chi-restraints excluded: chain C residue 5 ASP Chi-restraints excluded: chain C residue 70 LYS Chi-restraints excluded: chain C residue 85 ASN Chi-restraints excluded: chain C residue 108 LEU Chi-restraints excluded: chain C residue 136 LYS Chi-restraints excluded: chain C residue 140 GLN Chi-restraints excluded: chain C residue 172 GLU Chi-restraints excluded: chain E residue 58 GLU Chi-restraints excluded: chain E residue 99 ASP Chi-restraints excluded: chain E residue 114 MET Chi-restraints excluded: chain E residue 172 GLU Chi-restraints excluded: chain E residue 191 PHE Chi-restraints excluded: chain F residue 49 ARG Chi-restraints excluded: chain F residue 108 LEU Chi-restraints excluded: chain G residue 3 LEU Chi-restraints excluded: chain G residue 15 LEU Chi-restraints excluded: chain G residue 88 ARG Chi-restraints excluded: chain G residue 121 ASN Chi-restraints excluded: chain G residue 125 LEU Chi-restraints excluded: chain G residue 177 ASP Chi-restraints excluded: chain H residue 5 ASP Chi-restraints excluded: chain H residue 7 LEU Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain H residue 117 ASN Chi-restraints excluded: chain H residue 130 SER Chi-restraints excluded: chain H residue 152 LEU Chi-restraints excluded: chain H residue 155 THR Chi-restraints excluded: chain H residue 162 SER Chi-restraints excluded: chain H residue 197 PHE Chi-restraints excluded: chain I residue 85 ASN Chi-restraints excluded: chain I residue 94 LYS Chi-restraints excluded: chain I residue 128 LYS Chi-restraints excluded: chain I residue 137 ASN Chi-restraints excluded: chain I residue 155 THR Chi-restraints excluded: chain I residue 163 SER Chi-restraints excluded: chain I residue 169 GLU Chi-restraints excluded: chain I residue 183 GLN Chi-restraints excluded: chain I residue 197 PHE Chi-restraints excluded: chain J residue 37 GLN Chi-restraints excluded: chain J residue 85 ASN Chi-restraints excluded: chain J residue 108 LEU Chi-restraints excluded: chain J residue 129 ILE Chi-restraints excluded: chain J residue 133 LYS Chi-restraints excluded: chain J residue 140 GLN Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain K residue 85 ASN Chi-restraints excluded: chain K residue 117 ASN Chi-restraints excluded: chain K residue 179 GLU Chi-restraints excluded: chain K residue 183 GLN Chi-restraints excluded: chain K residue 191 PHE Chi-restraints excluded: chain L residue 33 VAL Chi-restraints excluded: chain L residue 108 LEU Chi-restraints excluded: chain L residue 137 ASN Chi-restraints excluded: chain L residue 201 GLU Chi-restraints excluded: chain M residue 3 LEU Chi-restraints excluded: chain M residue 10 VAL Chi-restraints excluded: chain M residue 121 ASN Chi-restraints excluded: chain M residue 151 GLU Chi-restraints excluded: chain M residue 156 LEU Chi-restraints excluded: chain M residue 177 ASP Chi-restraints excluded: chain N residue 5 ASP Chi-restraints excluded: chain N residue 85 ASN Chi-restraints excluded: chain N residue 136 LYS Chi-restraints excluded: chain N residue 138 MET Chi-restraints excluded: chain N residue 152 LEU Chi-restraints excluded: chain N residue 155 THR Chi-restraints excluded: chain N residue 162 SER Chi-restraints excluded: chain N residue 197 PHE Chi-restraints excluded: chain O residue 5 ASP Chi-restraints excluded: chain O residue 85 ASN Chi-restraints excluded: chain O residue 128 LYS Chi-restraints excluded: chain O residue 137 ASN Chi-restraints excluded: chain O residue 163 SER Chi-restraints excluded: chain O residue 165 THR Chi-restraints excluded: chain P residue 33 VAL Chi-restraints excluded: chain P residue 37 GLN Chi-restraints excluded: chain P residue 85 ASN Chi-restraints excluded: chain P residue 108 LEU Chi-restraints excluded: chain P residue 129 ILE Chi-restraints excluded: chain P residue 133 LYS Chi-restraints excluded: chain P residue 140 GLN Chi-restraints excluded: chain P residue 183 GLN Chi-restraints excluded: chain P residue 197 PHE Chi-restraints excluded: chain P residue 207 GLU Chi-restraints excluded: chain Q residue 38 GLU Chi-restraints excluded: chain Q residue 58 GLU Chi-restraints excluded: chain Q residue 136 LYS Chi-restraints excluded: chain Q residue 191 PHE Chi-restraints excluded: chain R residue 108 LEU Chi-restraints excluded: chain R residue 137 ASN Chi-restraints excluded: chain R residue 201 GLU Chi-restraints excluded: chain R residue 206 VAL Chi-restraints excluded: chain S residue 3 LEU Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 121 ASN Chi-restraints excluded: chain S residue 126 GLU Chi-restraints excluded: chain S residue 128 LYS Chi-restraints excluded: chain S residue 177 ASP Chi-restraints excluded: chain T residue 5 ASP Chi-restraints excluded: chain T residue 117 ASN Chi-restraints excluded: chain T residue 152 LEU Chi-restraints excluded: chain T residue 155 THR Chi-restraints excluded: chain T residue 197 PHE Chi-restraints excluded: chain U residue 37 GLN Chi-restraints excluded: chain U residue 64 ASP Chi-restraints excluded: chain U residue 85 ASN Chi-restraints excluded: chain U residue 121 ASN Chi-restraints excluded: chain U residue 128 LYS Chi-restraints excluded: chain U residue 137 ASN Chi-restraints excluded: chain U residue 155 THR Chi-restraints excluded: chain U residue 163 SER Chi-restraints excluded: chain U residue 169 GLU Chi-restraints excluded: chain U residue 183 GLN Chi-restraints excluded: chain U residue 197 PHE Chi-restraints excluded: chain V residue 37 GLN Chi-restraints excluded: chain V residue 85 ASN Chi-restraints excluded: chain V residue 96 SER Chi-restraints excluded: chain V residue 108 LEU Chi-restraints excluded: chain V residue 130 SER Chi-restraints excluded: chain V residue 133 LYS Chi-restraints excluded: chain V residue 140 GLN Chi-restraints excluded: chain W residue 58 GLU Chi-restraints excluded: chain W residue 61 LEU Chi-restraints excluded: chain W residue 85 ASN Chi-restraints excluded: chain X residue 201 GLU Chi-restraints excluded: chain X residue 206 VAL Chi-restraints excluded: chain Y residue 3 LEU Chi-restraints excluded: chain Y residue 10 VAL Chi-restraints excluded: chain Y residue 15 LEU Chi-restraints excluded: chain Y residue 88 ARG Chi-restraints excluded: chain Y residue 112 ARG Chi-restraints excluded: chain Y residue 118 LEU Chi-restraints excluded: chain Y residue 121 ASN Chi-restraints excluded: chain Y residue 177 ASP Chi-restraints excluded: chain Z residue 5 ASP Chi-restraints excluded: chain Z residue 7 LEU Chi-restraints excluded: chain Z residue 19 VAL Chi-restraints excluded: chain Z residue 138 MET Chi-restraints excluded: chain Z residue 152 LEU Chi-restraints excluded: chain Z residue 155 THR Chi-restraints excluded: chain Z residue 162 SER Chi-restraints excluded: chain Z residue 172 GLU Chi-restraints excluded: chain Z residue 197 PHE Chi-restraints excluded: chain 0 residue 43 LEU Chi-restraints excluded: chain 0 residue 61 LEU Chi-restraints excluded: chain 0 residue 63 GLN Chi-restraints excluded: chain 0 residue 85 ASN Chi-restraints excluded: chain 0 residue 105 GLN Chi-restraints excluded: chain 0 residue 128 LYS Chi-restraints excluded: chain 0 residue 137 ASN Chi-restraints excluded: chain 0 residue 151 GLU Chi-restraints excluded: chain 0 residue 163 SER Chi-restraints excluded: chain 1 residue 37 GLN Chi-restraints excluded: chain 1 residue 70 LYS Chi-restraints excluded: chain 1 residue 77 LEU Chi-restraints excluded: chain 1 residue 85 ASN Chi-restraints excluded: chain 1 residue 108 LEU Chi-restraints excluded: chain 1 residue 117 ASN Chi-restraints excluded: chain 1 residue 140 GLN Chi-restraints excluded: chain 1 residue 173 ASN Chi-restraints excluded: chain 2 residue 58 GLU Chi-restraints excluded: chain 2 residue 110 GLN Chi-restraints excluded: chain 2 residue 117 ASN Chi-restraints excluded: chain 2 residue 172 GLU Chi-restraints excluded: chain 2 residue 174 LYS Chi-restraints excluded: chain 2 residue 183 GLN Chi-restraints excluded: chain 2 residue 191 PHE Chi-restraints excluded: chain 3 residue 108 LEU Chi-restraints excluded: chain 3 residue 201 GLU Chi-restraints excluded: chain 3 residue 206 VAL Chi-restraints excluded: chain 4 residue 3 LEU Chi-restraints excluded: chain 4 residue 10 VAL Chi-restraints excluded: chain 4 residue 121 ASN Chi-restraints excluded: chain 4 residue 126 GLU Chi-restraints excluded: chain 4 residue 156 LEU Chi-restraints excluded: chain 4 residue 177 ASP Chi-restraints excluded: chain 4 residue 188 LEU Chi-restraints excluded: chain 5 residue 5 ASP Chi-restraints excluded: chain 5 residue 7 LEU Chi-restraints excluded: chain 5 residue 19 VAL Chi-restraints excluded: chain 5 residue 29 LEU Chi-restraints excluded: chain 5 residue 45 GLN Chi-restraints excluded: chain 5 residue 85 ASN Chi-restraints excluded: chain 5 residue 117 ASN Chi-restraints excluded: chain 5 residue 136 LYS Chi-restraints excluded: chain 5 residue 152 LEU Chi-restraints excluded: chain 5 residue 155 THR Chi-restraints excluded: chain 5 residue 162 SER Chi-restraints excluded: chain 5 residue 172 GLU Chi-restraints excluded: chain 5 residue 197 PHE Chi-restraints excluded: chain 6 residue 43 LEU Chi-restraints excluded: chain 6 residue 85 ASN Chi-restraints excluded: chain 6 residue 98 THR Chi-restraints excluded: chain 6 residue 128 LYS Chi-restraints excluded: chain 6 residue 137 ASN Chi-restraints excluded: chain 6 residue 163 SER Chi-restraints excluded: chain 6 residue 169 GLU Chi-restraints excluded: chain 6 residue 197 PHE Chi-restraints excluded: chain 7 residue 5 ASP Chi-restraints excluded: chain 7 residue 11 VAL Chi-restraints excluded: chain 7 residue 37 GLN Chi-restraints excluded: chain 7 residue 85 ASN Chi-restraints excluded: chain 7 residue 108 LEU Chi-restraints excluded: chain 7 residue 131 GLU Chi-restraints excluded: chain 7 residue 140 GLN Chi-restraints excluded: chain 7 residue 197 PHE Chi-restraints excluded: chain 8 residue 38 GLU Chi-restraints excluded: chain 8 residue 58 GLU Chi-restraints excluded: chain 8 residue 85 ASN Chi-restraints excluded: chain 8 residue 172 GLU Chi-restraints excluded: chain 8 residue 191 PHE Chi-restraints excluded: chain 9 residue 201 GLU Chi-restraints excluded: chain a residue 3 LEU Chi-restraints excluded: chain a residue 15 LEU Chi-restraints excluded: chain a residue 121 ASN Chi-restraints excluded: chain a residue 125 LEU Chi-restraints excluded: chain a residue 156 LEU Chi-restraints excluded: chain a residue 168 PHE Chi-restraints excluded: chain a residue 177 ASP Chi-restraints excluded: chain a residue 182 SER Chi-restraints excluded: chain a residue 197 PHE Chi-restraints excluded: chain b residue 5 ASP Chi-restraints excluded: chain b residue 7 LEU Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 136 LYS Chi-restraints excluded: chain b residue 152 LEU Chi-restraints excluded: chain b residue 155 THR Chi-restraints excluded: chain b residue 162 SER Chi-restraints excluded: chain b residue 197 PHE Chi-restraints excluded: chain c residue 63 GLN Chi-restraints excluded: chain c residue 85 ASN Chi-restraints excluded: chain c residue 86 LEU Chi-restraints excluded: chain c residue 128 LYS Chi-restraints excluded: chain c residue 137 ASN Chi-restraints excluded: chain c residue 163 SER Chi-restraints excluded: chain c residue 169 GLU Chi-restraints excluded: chain d residue 37 GLN Chi-restraints excluded: chain d residue 85 ASN Chi-restraints excluded: chain d residue 108 LEU Chi-restraints excluded: chain d residue 173 ASN Chi-restraints excluded: chain d residue 183 GLN Chi-restraints excluded: chain d residue 197 PHE Chi-restraints excluded: chain e residue 117 ASN Chi-restraints excluded: chain f residue 108 LEU Chi-restraints excluded: chain f residue 206 VAL Chi-restraints excluded: chain g residue 3 LEU Chi-restraints excluded: chain g residue 10 VAL Chi-restraints excluded: chain g residue 112 ARG Chi-restraints excluded: chain g residue 121 ASN Chi-restraints excluded: chain g residue 156 LEU Chi-restraints excluded: chain g residue 177 ASP Chi-restraints excluded: chain g residue 201 GLU Chi-restraints excluded: chain h residue 5 ASP Chi-restraints excluded: chain h residue 7 LEU Chi-restraints excluded: chain h residue 19 VAL Chi-restraints excluded: chain h residue 29 LEU Chi-restraints excluded: chain h residue 42 GLN Chi-restraints excluded: chain h residue 136 LYS Chi-restraints excluded: chain h residue 151 GLU Chi-restraints excluded: chain h residue 152 LEU Chi-restraints excluded: chain h residue 155 THR Chi-restraints excluded: chain h residue 162 SER Chi-restraints excluded: chain h residue 172 GLU Chi-restraints excluded: chain i residue 27 LYS Chi-restraints excluded: chain i residue 37 GLN Chi-restraints excluded: chain i residue 43 LEU Chi-restraints excluded: chain i residue 85 ASN Chi-restraints excluded: chain i residue 113 THR Chi-restraints excluded: chain i residue 128 LYS Chi-restraints excluded: chain i residue 163 SER Chi-restraints excluded: chain i residue 169 GLU Chi-restraints excluded: chain i residue 197 PHE Chi-restraints excluded: chain j residue 5 ASP Chi-restraints excluded: chain j residue 7 LEU Chi-restraints excluded: chain j residue 30 GLU Chi-restraints excluded: chain j residue 37 GLN Chi-restraints excluded: chain j residue 70 LYS Chi-restraints excluded: chain j residue 85 ASN Chi-restraints excluded: chain j residue 133 LYS Chi-restraints excluded: chain j residue 140 GLN Chi-restraints excluded: chain k residue 58 GLU Chi-restraints excluded: chain l residue 42 GLN Chi-restraints excluded: chain l residue 108 LEU Chi-restraints excluded: chain l residue 206 VAL Chi-restraints excluded: chain m residue 3 LEU Chi-restraints excluded: chain m residue 121 ASN Chi-restraints excluded: chain m residue 151 GLU Chi-restraints excluded: chain m residue 165 THR Chi-restraints excluded: chain m residue 177 ASP Chi-restraints excluded: chain m residue 182 SER Chi-restraints excluded: chain m residue 197 PHE Chi-restraints excluded: chain m residue 201 GLU Chi-restraints excluded: chain n residue 5 ASP Chi-restraints excluded: chain n residue 7 LEU Chi-restraints excluded: chain n residue 85 ASN Chi-restraints excluded: chain n residue 136 LYS Chi-restraints excluded: chain n residue 138 MET Chi-restraints excluded: chain n residue 152 LEU Chi-restraints excluded: chain n residue 155 THR Chi-restraints excluded: chain n residue 162 SER Chi-restraints excluded: chain n residue 171 MET Chi-restraints excluded: chain n residue 194 GLU Chi-restraints excluded: chain n residue 197 PHE Chi-restraints excluded: chain o residue 64 ASP Chi-restraints excluded: chain o residue 85 ASN Chi-restraints excluded: chain o residue 128 LYS Chi-restraints excluded: chain o residue 163 SER Chi-restraints excluded: chain o residue 169 GLU Chi-restraints excluded: chain o residue 179 GLU Chi-restraints excluded: chain o residue 213 LEU Chi-restraints excluded: chain p residue 67 GLU Chi-restraints excluded: chain p residue 85 ASN Chi-restraints excluded: chain p residue 108 LEU Chi-restraints excluded: chain p residue 140 GLN Chi-restraints excluded: chain p residue 197 PHE Chi-restraints excluded: chain q residue 117 ASN Chi-restraints excluded: chain q residue 134 THR Chi-restraints excluded: chain q residue 191 PHE Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 137 ASN Chi-restraints excluded: chain r residue 201 GLU Chi-restraints excluded: chain r residue 206 VAL Chi-restraints excluded: chain s residue 3 LEU Chi-restraints excluded: chain s residue 15 LEU Chi-restraints excluded: chain s residue 121 ASN Chi-restraints excluded: chain s residue 156 LEU Chi-restraints excluded: chain s residue 177 ASP Chi-restraints excluded: chain s residue 182 SER Chi-restraints excluded: chain s residue 197 PHE Chi-restraints excluded: chain t residue 5 ASP Chi-restraints excluded: chain t residue 7 LEU Chi-restraints excluded: chain t residue 19 VAL Chi-restraints excluded: chain t residue 29 LEU Chi-restraints excluded: chain t residue 85 ASN Chi-restraints excluded: chain t residue 131 GLU Chi-restraints excluded: chain t residue 137 ASN Chi-restraints excluded: chain t residue 152 LEU Chi-restraints excluded: chain t residue 155 THR Chi-restraints excluded: chain t residue 162 SER Chi-restraints excluded: chain t residue 197 PHE Chi-restraints excluded: chain u residue 5 ASP Chi-restraints excluded: chain u residue 85 ASN Chi-restraints excluded: chain u residue 128 LYS Chi-restraints excluded: chain u residue 137 ASN Chi-restraints excluded: chain u residue 155 THR Chi-restraints excluded: chain u residue 163 SER Chi-restraints excluded: chain u residue 169 GLU Chi-restraints excluded: chain u residue 193 ILE Chi-restraints excluded: chain u residue 213 LEU Chi-restraints excluded: chain v residue 37 GLN Chi-restraints excluded: chain v residue 70 LYS Chi-restraints excluded: chain v residue 108 LEU Chi-restraints excluded: chain v residue 133 LYS Chi-restraints excluded: chain v residue 183 GLN Chi-restraints excluded: chain v residue 197 PHE Chi-restraints excluded: chain w residue 58 GLU Chi-restraints excluded: chain w residue 61 LEU Chi-restraints excluded: chain w residue 117 ASN Chi-restraints excluded: chain w residue 126 GLU Chi-restraints excluded: chain w residue 191 PHE Chi-restraints excluded: chain x residue 33 VAL Chi-restraints excluded: chain x residue 38 GLU Chi-restraints excluded: chain y residue 3 LEU Chi-restraints excluded: chain y residue 10 VAL Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain y residue 121 ASN Chi-restraints excluded: chain y residue 176 LEU Chi-restraints excluded: chain y residue 177 ASP Chi-restraints excluded: chain z residue 4 PHE Chi-restraints excluded: chain z residue 5 ASP Chi-restraints excluded: chain z residue 7 LEU Chi-restraints excluded: chain z residue 15 LEU Chi-restraints excluded: chain z residue 29 LEU Chi-restraints excluded: chain z residue 45 GLN Chi-restraints excluded: chain z residue 128 LYS Chi-restraints excluded: chain z residue 138 MET Chi-restraints excluded: chain z residue 152 LEU Chi-restraints excluded: chain z residue 155 THR Chi-restraints excluded: chain z residue 162 SER Chi-restraints excluded: chain z residue 194 GLU Chi-restraints excluded: chain z residue 195 ASN Chi-restraints excluded: chain z residue 197 PHE Chi-restraints excluded: chain AA residue 33 VAL Chi-restraints excluded: chain AA residue 37 GLN Chi-restraints excluded: chain AA residue 85 ASN Chi-restraints excluded: chain AA residue 128 LYS Chi-restraints excluded: chain AA residue 137 ASN Chi-restraints excluded: chain AA residue 139 LEU Chi-restraints excluded: chain AA residue 163 SER Chi-restraints excluded: chain AA residue 169 GLU Chi-restraints excluded: chain AA residue 183 GLN Chi-restraints excluded: chain AB residue 37 GLN Chi-restraints excluded: chain AB residue 85 ASN Chi-restraints excluded: chain AB residue 95 LYS Chi-restraints excluded: chain AB residue 108 LEU Chi-restraints excluded: chain AB residue 117 ASN Chi-restraints excluded: chain AB residue 197 PHE Chi-restraints excluded: chain AC residue 38 GLU Chi-restraints excluded: chain AC residue 58 GLU Chi-restraints excluded: chain AC residue 117 ASN Chi-restraints excluded: chain AC residue 172 GLU Chi-restraints excluded: chain AC residue 191 PHE Chi-restraints excluded: chain AD residue 33 VAL Chi-restraints excluded: chain AD residue 137 ASN Chi-restraints excluded: chain AD residue 138 MET Chi-restraints excluded: chain AD residue 201 GLU Chi-restraints excluded: chain AE residue 3 LEU Chi-restraints excluded: chain AE residue 10 VAL Chi-restraints excluded: chain AE residue 19 VAL Chi-restraints excluded: chain AE residue 112 ARG Chi-restraints excluded: chain AE residue 121 ASN Chi-restraints excluded: chain AE residue 156 LEU Chi-restraints excluded: chain AE residue 176 LEU Chi-restraints excluded: chain AE residue 177 ASP Chi-restraints excluded: chain AF residue 5 ASP Chi-restraints excluded: chain AF residue 7 LEU Chi-restraints excluded: chain AF residue 15 LEU Chi-restraints excluded: chain AF residue 28 VAL Chi-restraints excluded: chain AF residue 85 ASN Chi-restraints excluded: chain AF residue 112 ARG Chi-restraints excluded: chain AF residue 136 LYS Chi-restraints excluded: chain AF residue 152 LEU Chi-restraints excluded: chain AF residue 155 THR Chi-restraints excluded: chain AF residue 162 SER Chi-restraints excluded: chain AF residue 197 PHE Chi-restraints excluded: chain AG residue 63 GLN Chi-restraints excluded: chain AG residue 85 ASN Chi-restraints excluded: chain AG residue 128 LYS Chi-restraints excluded: chain AG residue 163 SER Chi-restraints excluded: chain AG residue 183 GLN Chi-restraints excluded: chain AH residue 37 GLN Chi-restraints excluded: chain AH residue 129 ILE Chi-restraints excluded: chain AH residue 136 LYS Chi-restraints excluded: chain AH residue 197 PHE Chi-restraints excluded: chain AH residue 206 VAL Chi-restraints excluded: chain AI residue 38 GLU Chi-restraints excluded: chain AI residue 85 ASN Chi-restraints excluded: chain AI residue 117 ASN Chi-restraints excluded: chain AI residue 134 THR Chi-restraints excluded: chain AI residue 191 PHE Chi-restraints excluded: chain AJ residue 42 GLN Chi-restraints excluded: chain AK residue 3 LEU Chi-restraints excluded: chain AK residue 121 ASN Chi-restraints excluded: chain AK residue 152 LEU Chi-restraints excluded: chain AK residue 156 LEU Chi-restraints excluded: chain AK residue 177 ASP Chi-restraints excluded: chain AK residue 199 GLN Chi-restraints excluded: chain AL residue 5 ASP Chi-restraints excluded: chain AL residue 85 ASN Chi-restraints excluded: chain AL residue 136 LYS Chi-restraints excluded: chain AL residue 138 MET Chi-restraints excluded: chain AL residue 152 LEU Chi-restraints excluded: chain AL residue 162 SER Chi-restraints excluded: chain AM residue 5 ASP Chi-restraints excluded: chain AM residue 63 GLN Chi-restraints excluded: chain AM residue 76 LYS Chi-restraints excluded: chain AM residue 85 ASN Chi-restraints excluded: chain AM residue 128 LYS Chi-restraints excluded: chain AM residue 137 ASN Chi-restraints excluded: chain AM residue 163 SER Chi-restraints excluded: chain AM residue 169 GLU Chi-restraints excluded: chain AN residue 37 GLN Chi-restraints excluded: chain AN residue 85 ASN Chi-restraints excluded: chain AN residue 121 ASN Chi-restraints excluded: chain AN residue 133 LYS Chi-restraints excluded: chain AN residue 140 GLN Chi-restraints excluded: chain AN residue 155 THR Chi-restraints excluded: chain AN residue 175 VAL Chi-restraints excluded: chain AN residue 183 GLN Chi-restraints excluded: chain AO residue 38 GLU Chi-restraints excluded: chain AO residue 61 LEU Chi-restraints excluded: chain AO residue 85 ASN Chi-restraints excluded: chain AO residue 117 ASN Chi-restraints excluded: chain AO residue 172 GLU Chi-restraints excluded: chain AO residue 191 PHE Chi-restraints excluded: chain AP residue 47 VAL Chi-restraints excluded: chain AP residue 108 LEU Chi-restraints excluded: chain AQ residue 3 LEU Chi-restraints excluded: chain AQ residue 10 VAL Chi-restraints excluded: chain AQ residue 15 LEU Chi-restraints excluded: chain AQ residue 121 ASN Chi-restraints excluded: chain AQ residue 156 LEU Chi-restraints excluded: chain AQ residue 182 SER Chi-restraints excluded: chain AQ residue 188 LEU Chi-restraints excluded: chain AQ residue 197 PHE Chi-restraints excluded: chain AR residue 5 ASP Chi-restraints excluded: chain AR residue 7 LEU Chi-restraints excluded: chain AR residue 136 LYS Chi-restraints excluded: chain AR residue 138 MET Chi-restraints excluded: chain AR residue 152 LEU Chi-restraints excluded: chain AR residue 155 THR Chi-restraints excluded: chain AR residue 162 SER Chi-restraints excluded: chain AR residue 197 PHE Chi-restraints excluded: chain AS residue 5 ASP Chi-restraints excluded: chain AS residue 64 ASP Chi-restraints excluded: chain AS residue 85 ASN Chi-restraints excluded: chain AS residue 93 ARG Chi-restraints excluded: chain AS residue 98 THR Chi-restraints excluded: chain AS residue 128 LYS Chi-restraints excluded: chain AS residue 137 ASN Chi-restraints excluded: chain AS residue 139 LEU Chi-restraints excluded: chain AS residue 155 THR Chi-restraints excluded: chain AS residue 163 SER Chi-restraints excluded: chain AS residue 174 LYS Chi-restraints excluded: chain AS residue 197 PHE Chi-restraints excluded: chain AT residue 37 GLN Chi-restraints excluded: chain AT residue 85 ASN Chi-restraints excluded: chain AT residue 108 LEU Chi-restraints excluded: chain AT residue 117 ASN Chi-restraints excluded: chain AT residue 133 LYS Chi-restraints excluded: chain AT residue 137 ASN Chi-restraints excluded: chain AT residue 183 GLN Chi-restraints excluded: chain AT residue 197 PHE Chi-restraints excluded: chain AU residue 58 GLU Chi-restraints excluded: chain AU residue 94 LYS Chi-restraints excluded: chain AU residue 117 ASN Chi-restraints excluded: chain AU residue 191 PHE Chi-restraints excluded: chain AU residue 193 ILE Chi-restraints excluded: chain AV residue 33 VAL Chi-restraints excluded: chain AV residue 108 LEU Chi-restraints excluded: chain AV residue 137 ASN Chi-restraints excluded: chain AV residue 201 GLU Chi-restraints excluded: chain AV residue 206 VAL Chi-restraints excluded: chain AW residue 15 LEU Chi-restraints excluded: chain AW residue 121 ASN Chi-restraints excluded: chain AW residue 176 LEU Chi-restraints excluded: chain AW residue 177 ASP Chi-restraints excluded: chain AW residue 188 LEU Chi-restraints excluded: chain AW residue 197 PHE Chi-restraints excluded: chain AX residue 5 ASP Chi-restraints excluded: chain AX residue 7 LEU Chi-restraints excluded: chain AX residue 26 GLU Chi-restraints excluded: chain AX residue 28 VAL Chi-restraints excluded: chain AX residue 117 ASN Chi-restraints excluded: chain AX residue 136 LYS Chi-restraints excluded: chain AX residue 140 GLN Chi-restraints excluded: chain AX residue 152 LEU Chi-restraints excluded: chain AX residue 155 THR Chi-restraints excluded: chain AX residue 197 PHE Chi-restraints excluded: chain AX residue 213 LEU Chi-restraints excluded: chain AY residue 64 ASP Chi-restraints excluded: chain AY residue 85 ASN Chi-restraints excluded: chain AY residue 137 ASN Chi-restraints excluded: chain AY residue 163 SER Chi-restraints excluded: chain AY residue 169 GLU Chi-restraints excluded: chain AY residue 174 LYS Chi-restraints excluded: chain AY residue 183 GLN Chi-restraints excluded: chain AZ residue 37 GLN Chi-restraints excluded: chain AZ residue 70 LYS Chi-restraints excluded: chain AZ residue 85 ASN Chi-restraints excluded: chain AZ residue 117 ASN Chi-restraints excluded: chain AZ residue 155 THR Chi-restraints excluded: chain A0 residue 58 GLU Chi-restraints excluded: chain A0 residue 61 LEU Chi-restraints excluded: chain A0 residue 85 ASN Chi-restraints excluded: chain A0 residue 117 ASN Chi-restraints excluded: chain A0 residue 147 LYS Chi-restraints excluded: chain A0 residue 209 GLU Chi-restraints excluded: chain A1 residue 33 VAL Chi-restraints excluded: chain A1 residue 108 LEU Chi-restraints excluded: chain A1 residue 122 LEU Chi-restraints excluded: chain A1 residue 201 GLU Chi-restraints excluded: chain A1 residue 206 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1890 random chunks: chunk 1691 optimal weight: 1.9990 chunk 1114 optimal weight: 9.9990 chunk 1795 optimal weight: 1.9990 chunk 1095 optimal weight: 3.9990 chunk 851 optimal weight: 0.9990 chunk 1247 optimal weight: 8.9990 chunk 1882 optimal weight: 8.9990 chunk 1733 optimal weight: 0.8980 chunk 1499 optimal weight: 0.1980 chunk 155 optimal weight: 1.9990 chunk 1158 optimal weight: 3.9990 overall best weight: 1.2186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 31 GLN ** E 183 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 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 45 GLN ** H 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 153 GLN ** I 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 62 ASN ** K 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 110 GLN M 111 GLN ** M 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 45 GLN ** N 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 111 GLN ** P 195 ASN ** 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 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 45 GLN ** U 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 149 ASN ** V 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 66 GLN ** 6 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 107 GLN ** f 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 62 ASN l 66 GLN ** l 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 111 GLN r 183 GLN ** s 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 59 GLN ** t 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 153 GLN ** v 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 195 ASN ** 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 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 107 GLN ** AG 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 62 ASN ** AJ 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 45 GLN ** AL 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 66 GLN ** AL 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AN 14 ASN ** AN 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 37 GLN ** AP 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 173 ASN ** AS 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 173 ASN ** AT 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 111 GLN ** AU 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 37 GLN ** AW 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 59 GLN ** AY 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 59 GLN ** 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 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5697 moved from start: 1.0261 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 149055 Z= 0.286 Angle : 1.111 20.178 200100 Z= 0.573 Chirality : 0.050 0.403 23205 Planarity : 0.004 0.083 26775 Dihedral : 7.081 173.619 20805 Min Nonbonded Distance : 2.056 Molprobity Statistics. All-atom Clashscore : 31.56 Ramachandran Plot: Outliers : 0.15 % Allowed : 1.68 % Favored : 98.16 % Rotamer: Outliers : 3.55 % Allowed : 38.02 % Favored : 58.43 % 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: 1.78 (0.06), residues: 19110 helix: 1.45 (0.04), residues: 17910 sheet: None (None), residues: 0 loop : -2.38 (0.15), residues: 1200 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP K 71 PHE 0.060 0.002 PHE Z 191 TYR 0.049 0.002 TYR O 104 ARG 0.018 0.001 ARGAP 88 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38220 Ramachandran restraints generated. 19110 Oldfield, 0 Emsley, 19110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38220 Ramachandran restraints generated. 19110 Oldfield, 0 Emsley, 19110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5801 residues out of total 15075 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 535 poor density : 5266 time to evaluate : 13.181 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: A 17 ASP cc_start: 0.6199 (p0) cc_final: 0.5849 (p0) REVERT: B 171 MET cc_start: 0.5841 (mmt) cc_final: 0.5306 (mmm) REVERT: D 95 LYS cc_start: 0.7011 (mtpt) cc_final: 0.6805 (mttt) REVERT: F 73 ASP cc_start: 0.4670 (m-30) cc_final: 0.4141 (m-30) REVERT: G 36 MET cc_start: 0.4608 (ppp) cc_final: 0.4149 (ppp) REVERT: G 88 ARG cc_start: 0.3982 (OUTLIER) cc_final: 0.3513 (tpt90) REVERT: I 16 ASN cc_start: 0.6240 (t0) cc_final: 0.5988 (t0) REVERT: M 36 MET cc_start: 0.4396 (ppp) cc_final: 0.4070 (ppp) REVERT: N 17 ASP cc_start: 0.5281 (p0) cc_final: 0.4754 (p0) REVERT: O 147 LYS cc_start: 0.5671 (mtmm) cc_final: 0.5388 (mtmm) REVERT: P 207 GLU cc_start: 0.3208 (OUTLIER) cc_final: 0.1577 (mp0) REVERT: T 17 ASP cc_start: 0.5432 (p0) cc_final: 0.4914 (p0) REVERT: T 64 ASP cc_start: 0.4857 (p0) cc_final: 0.4452 (p0) REVERT: T 129 ILE cc_start: 0.6671 (mm) cc_final: 0.6095 (mm) REVERT: U 26 GLU cc_start: 0.4861 (pm20) cc_final: 0.4495 (pm20) REVERT: V 36 MET cc_start: 0.5185 (pmm) cc_final: 0.4937 (pmm) REVERT: W 137 ASN cc_start: 0.5533 (p0) cc_final: 0.5241 (p0) REVERT: 0 23 GLU cc_start: 0.5850 (pt0) cc_final: 0.5602 (pt0) REVERT: 0 36 MET cc_start: 0.6173 (ppp) cc_final: 0.5752 (ppp) REVERT: 0 174 LYS cc_start: 0.6042 (ptpp) cc_final: 0.5314 (ptpp) REVERT: 3 171 MET cc_start: 0.2940 (ppp) cc_final: 0.2488 (ppp) REVERT: 7 64 ASP cc_start: 0.3642 (t0) cc_final: 0.3437 (t0) REVERT: a 17 ASP cc_start: 0.5719 (p0) cc_final: 0.5402 (p0) REVERT: g 112 ARG cc_start: 0.4601 (OUTLIER) cc_final: 0.4320 (mmt180) REVERT: i 36 MET cc_start: 0.6360 (ppp) cc_final: 0.6151 (ppp) REVERT: i 64 ASP cc_start: 0.4058 (p0) cc_final: 0.3509 (p0) REVERT: m 201 GLU cc_start: 0.3544 (OUTLIER) cc_final: 0.2812 (mm-30) REVERT: q 135 LYS cc_start: 0.6910 (pptt) cc_final: 0.6696 (pptt) REVERT: r 73 ASP cc_start: 0.3912 (m-30) cc_final: 0.3698 (m-30) REVERT: s 17 ASP cc_start: 0.5905 (p0) cc_final: 0.5395 (p0) REVERT: t 17 ASP cc_start: 0.6297 (p0) cc_final: 0.6015 (p0) REVERT: u 24 ASP cc_start: 0.4169 (p0) cc_final: 0.3378 (p0) REVERT: u 213 LEU cc_start: 0.4675 (OUTLIER) cc_final: 0.4174 (tp) REVERT: v 65 THR cc_start: 0.7387 (p) cc_final: 0.7155 (p) REVERT: w 117 ASN cc_start: 0.4689 (OUTLIER) cc_final: 0.4121 (t0) REVERT: x 138 MET cc_start: 0.2040 (mmt) cc_final: 0.1810 (mmt) REVERT: y 178 MET cc_start: 0.5627 (mpp) cc_final: 0.5371 (mpp) REVERT: z 4 PHE cc_start: 0.6247 (OUTLIER) cc_final: 0.5886 (m-80) REVERT: z 195 ASN cc_start: 0.5391 (OUTLIER) cc_final: 0.5148 (t0) REVERT: AA 178 MET cc_start: 0.5399 (mmm) cc_final: 0.5092 (tpp) REVERT: AD 114 MET cc_start: 0.1886 (mpp) cc_final: 0.1498 (mpp) REVERT: AE 137 ASN cc_start: 0.6006 (p0) cc_final: 0.5533 (p0) REVERT: AE 138 MET cc_start: 0.5839 (mtp) cc_final: 0.5605 (ptm) REVERT: AF 138 MET cc_start: 0.6449 (ttp) cc_final: 0.6177 (ttp) REVERT: AM 16 ASN cc_start: 0.6264 (t0) cc_final: 0.5938 (t0) REVERT: AM 21 LYS cc_start: 0.6058 (ptpt) cc_final: 0.5729 (pttm) REVERT: AM 24 ASP cc_start: 0.4345 (p0) cc_final: 0.3895 (p0) REVERT: AO 136 LYS cc_start: 0.4134 (ptpp) cc_final: 0.3645 (pttm) REVERT: AQ 17 ASP cc_start: 0.5435 (p0) cc_final: 0.5189 (p0) REVERT: AS 174 LYS cc_start: 0.6242 (OUTLIER) cc_final: 0.5412 (ptpp) REVERT: AT 18 LEU cc_start: 0.7384 (pp) cc_final: 0.6946 (pp) REVERT: AX 17 ASP cc_start: 0.5801 (p0) cc_final: 0.5542 (p0) REVERT: AX 171 MET cc_start: 0.5110 (mmm) cc_final: 0.3797 (mmm) REVERT: AY 129 ILE cc_start: 0.6470 (mp) cc_final: 0.6149 (mp) REVERT: A1 43 LEU cc_start: 0.5489 (pp) cc_final: 0.5144 (pp) outliers start: 535 outliers final: 453 residues processed: 5457 average time/residue: 1.2154 time to fit residues: 11479.1452 Evaluate side-chains 5452 residues out of total 15075 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 462 poor density : 4990 time to evaluate : 13.019 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 3 LEU Chi-restraints excluded: chain A residue 121 ASN Chi-restraints excluded: chain A residue 156 LEU Chi-restraints excluded: chain A residue 177 ASP Chi-restraints excluded: chain B residue 5 ASP Chi-restraints excluded: chain B residue 15 LEU Chi-restraints excluded: chain B residue 85 ASN Chi-restraints excluded: chain B residue 138 MET Chi-restraints excluded: chain B residue 155 THR Chi-restraints excluded: chain B residue 197 PHE Chi-restraints excluded: chain D residue 85 ASN Chi-restraints excluded: chain D residue 128 LYS Chi-restraints excluded: chain D residue 163 SER Chi-restraints excluded: chain D residue 169 GLU Chi-restraints excluded: chain D residue 183 GLN Chi-restraints excluded: chain D residue 197 PHE Chi-restraints excluded: chain C residue 70 LYS Chi-restraints excluded: chain C residue 85 ASN Chi-restraints excluded: chain C residue 108 LEU Chi-restraints excluded: chain C residue 140 GLN Chi-restraints excluded: chain C residue 155 THR Chi-restraints excluded: chain C residue 172 GLU Chi-restraints excluded: chain E residue 58 GLU Chi-restraints excluded: chain E residue 114 MET Chi-restraints excluded: chain E residue 191 PHE Chi-restraints excluded: chain F residue 49 ARG Chi-restraints excluded: chain F residue 108 LEU Chi-restraints excluded: chain G residue 3 LEU Chi-restraints excluded: chain G residue 15 LEU Chi-restraints excluded: chain G residue 88 ARG Chi-restraints excluded: chain G residue 121 ASN Chi-restraints excluded: chain G residue 177 ASP Chi-restraints excluded: chain H residue 5 ASP Chi-restraints excluded: chain H residue 7 LEU Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain H residue 45 GLN Chi-restraints excluded: chain H residue 152 LEU Chi-restraints excluded: chain H residue 162 SER Chi-restraints excluded: chain H residue 197 PHE Chi-restraints excluded: chain I residue 85 ASN Chi-restraints excluded: chain I residue 94 LYS Chi-restraints excluded: chain I residue 128 LYS Chi-restraints excluded: chain I residue 137 ASN Chi-restraints excluded: chain I residue 155 THR Chi-restraints excluded: chain I residue 163 SER Chi-restraints excluded: chain I residue 169 GLU Chi-restraints excluded: chain I residue 183 GLN Chi-restraints excluded: chain I residue 197 PHE Chi-restraints excluded: chain J residue 37 GLN Chi-restraints excluded: chain J residue 108 LEU Chi-restraints excluded: chain J residue 129 ILE Chi-restraints excluded: chain J residue 133 LYS Chi-restraints excluded: chain K residue 179 GLU Chi-restraints excluded: chain K residue 183 GLN Chi-restraints excluded: chain K residue 191 PHE Chi-restraints excluded: chain L residue 33 VAL Chi-restraints excluded: chain L residue 108 LEU Chi-restraints excluded: chain L residue 137 ASN Chi-restraints excluded: chain M residue 3 LEU Chi-restraints excluded: chain M residue 121 ASN Chi-restraints excluded: chain M residue 151 GLU Chi-restraints excluded: chain M residue 177 ASP Chi-restraints excluded: chain N residue 5 ASP Chi-restraints excluded: chain N residue 45 GLN Chi-restraints excluded: chain N residue 85 ASN Chi-restraints excluded: chain N residue 136 LYS Chi-restraints excluded: chain N residue 152 LEU Chi-restraints excluded: chain N residue 155 THR Chi-restraints excluded: chain N residue 197 PHE Chi-restraints excluded: chain O residue 5 ASP Chi-restraints excluded: chain O residue 85 ASN Chi-restraints excluded: chain O residue 137 ASN Chi-restraints excluded: chain O residue 163 SER Chi-restraints excluded: chain P residue 37 GLN Chi-restraints excluded: chain P residue 85 ASN Chi-restraints excluded: chain P residue 108 LEU Chi-restraints excluded: chain P residue 129 ILE Chi-restraints excluded: chain P residue 133 LYS Chi-restraints excluded: chain P residue 140 GLN Chi-restraints excluded: chain P residue 183 GLN Chi-restraints excluded: chain P residue 207 GLU Chi-restraints excluded: chain Q residue 58 GLU Chi-restraints excluded: chain Q residue 133 LYS Chi-restraints excluded: chain Q residue 136 LYS Chi-restraints excluded: chain Q residue 191 PHE Chi-restraints excluded: chain R residue 108 LEU Chi-restraints excluded: chain R residue 137 ASN Chi-restraints excluded: chain R residue 201 GLU Chi-restraints excluded: chain S residue 3 LEU Chi-restraints excluded: chain S residue 126 GLU Chi-restraints excluded: chain S residue 156 LEU Chi-restraints excluded: chain S residue 175 VAL Chi-restraints excluded: chain S residue 177 ASP Chi-restraints excluded: chain T residue 5 ASP Chi-restraints excluded: chain T residue 45 GLN Chi-restraints excluded: chain T residue 117 ASN Chi-restraints excluded: chain T residue 152 LEU Chi-restraints excluded: chain T residue 155 THR Chi-restraints excluded: chain T residue 197 PHE Chi-restraints excluded: chain U residue 37 GLN Chi-restraints excluded: chain U residue 64 ASP Chi-restraints excluded: chain U residue 85 ASN Chi-restraints excluded: chain U residue 128 LYS Chi-restraints excluded: chain U residue 137 ASN Chi-restraints excluded: chain U residue 155 THR Chi-restraints excluded: chain U residue 163 SER Chi-restraints excluded: chain U residue 169 GLU Chi-restraints excluded: chain U residue 183 GLN Chi-restraints excluded: chain U residue 197 PHE Chi-restraints excluded: chain V residue 37 GLN Chi-restraints excluded: chain V residue 85 ASN Chi-restraints excluded: chain V residue 108 LEU Chi-restraints excluded: chain V residue 133 LYS Chi-restraints excluded: chain W residue 58 GLU Chi-restraints excluded: chain W residue 61 LEU Chi-restraints excluded: chain W residue 85 ASN Chi-restraints excluded: chain X residue 201 GLU Chi-restraints excluded: chain Y residue 3 LEU Chi-restraints excluded: chain Y residue 15 LEU Chi-restraints excluded: chain Y residue 88 ARG Chi-restraints excluded: chain Y residue 112 ARG Chi-restraints excluded: chain Y residue 118 LEU Chi-restraints excluded: chain Y residue 121 ASN Chi-restraints excluded: chain Y residue 177 ASP Chi-restraints excluded: chain Z residue 4 PHE Chi-restraints excluded: chain Z residue 5 ASP Chi-restraints excluded: chain Z residue 7 LEU Chi-restraints excluded: chain Z residue 19 VAL Chi-restraints excluded: chain Z residue 138 MET Chi-restraints excluded: chain Z residue 152 LEU Chi-restraints excluded: chain Z residue 155 THR Chi-restraints excluded: chain Z residue 162 SER Chi-restraints excluded: chain Z residue 172 GLU Chi-restraints excluded: chain Z residue 197 PHE Chi-restraints excluded: chain 0 residue 37 GLN Chi-restraints excluded: chain 0 residue 43 LEU Chi-restraints excluded: chain 0 residue 61 LEU Chi-restraints excluded: chain 0 residue 63 GLN Chi-restraints excluded: chain 0 residue 85 ASN Chi-restraints excluded: chain 0 residue 105 GLN Chi-restraints excluded: chain 0 residue 128 LYS Chi-restraints excluded: chain 0 residue 137 ASN Chi-restraints excluded: chain 0 residue 151 GLU Chi-restraints excluded: chain 0 residue 163 SER Chi-restraints excluded: chain 1 residue 37 GLN Chi-restraints excluded: chain 1 residue 70 LYS Chi-restraints excluded: chain 1 residue 108 LEU Chi-restraints excluded: chain 1 residue 140 GLN Chi-restraints excluded: chain 2 residue 58 GLU Chi-restraints excluded: chain 2 residue 61 LEU Chi-restraints excluded: chain 2 residue 99 ASP Chi-restraints excluded: chain 2 residue 172 GLU Chi-restraints excluded: chain 2 residue 183 GLN Chi-restraints excluded: chain 2 residue 191 PHE Chi-restraints excluded: chain 3 residue 108 LEU Chi-restraints excluded: chain 3 residue 201 GLU Chi-restraints excluded: chain 4 residue 3 LEU Chi-restraints excluded: chain 4 residue 121 ASN Chi-restraints excluded: chain 4 residue 126 GLU Chi-restraints excluded: chain 4 residue 156 LEU Chi-restraints excluded: chain 4 residue 177 ASP Chi-restraints excluded: chain 4 residue 188 LEU Chi-restraints excluded: chain 5 residue 5 ASP Chi-restraints excluded: chain 5 residue 7 LEU Chi-restraints excluded: chain 5 residue 19 VAL Chi-restraints excluded: chain 5 residue 45 GLN Chi-restraints excluded: chain 5 residue 85 ASN Chi-restraints excluded: chain 5 residue 152 LEU Chi-restraints excluded: chain 5 residue 155 THR Chi-restraints excluded: chain 5 residue 172 GLU Chi-restraints excluded: chain 5 residue 197 PHE Chi-restraints excluded: chain 6 residue 85 ASN Chi-restraints excluded: chain 6 residue 128 LYS Chi-restraints excluded: chain 6 residue 137 ASN Chi-restraints excluded: chain 6 residue 163 SER Chi-restraints excluded: chain 6 residue 169 GLU Chi-restraints excluded: chain 6 residue 197 PHE Chi-restraints excluded: chain 7 residue 5 ASP Chi-restraints excluded: chain 7 residue 11 VAL Chi-restraints excluded: chain 7 residue 37 GLN Chi-restraints excluded: chain 7 residue 85 ASN Chi-restraints excluded: chain 7 residue 108 LEU Chi-restraints excluded: chain 7 residue 131 GLU Chi-restraints excluded: chain 7 residue 140 GLN Chi-restraints excluded: chain 8 residue 58 GLU Chi-restraints excluded: chain 8 residue 85 ASN Chi-restraints excluded: chain 8 residue 191 PHE Chi-restraints excluded: chain 9 residue 108 LEU Chi-restraints excluded: chain 9 residue 122 LEU Chi-restraints excluded: chain 9 residue 201 GLU Chi-restraints excluded: chain a residue 3 LEU Chi-restraints excluded: chain a residue 15 LEU Chi-restraints excluded: chain a residue 121 ASN Chi-restraints excluded: chain a residue 125 LEU Chi-restraints excluded: chain a residue 156 LEU Chi-restraints excluded: chain a residue 169 GLU Chi-restraints excluded: chain a residue 177 ASP Chi-restraints excluded: chain a residue 182 SER Chi-restraints excluded: chain b residue 5 ASP Chi-restraints excluded: chain b residue 7 LEU Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 136 LYS Chi-restraints excluded: chain b residue 155 THR Chi-restraints excluded: chain b residue 162 SER Chi-restraints excluded: chain b residue 197 PHE Chi-restraints excluded: chain c residue 63 GLN Chi-restraints excluded: chain c residue 67 GLU Chi-restraints excluded: chain c residue 85 ASN Chi-restraints excluded: chain c residue 86 LEU Chi-restraints excluded: chain c residue 128 LYS Chi-restraints excluded: chain c residue 137 ASN Chi-restraints excluded: chain c residue 163 SER Chi-restraints excluded: chain c residue 169 GLU Chi-restraints excluded: chain d residue 37 GLN Chi-restraints excluded: chain d residue 85 ASN Chi-restraints excluded: chain d residue 108 LEU Chi-restraints excluded: chain d residue 155 THR Chi-restraints excluded: chain d residue 183 GLN Chi-restraints excluded: chain f residue 108 LEU Chi-restraints excluded: chain f residue 137 ASN Chi-restraints excluded: chain g residue 10 VAL Chi-restraints excluded: chain g residue 112 ARG Chi-restraints excluded: chain g residue 121 ASN Chi-restraints excluded: chain g residue 156 LEU Chi-restraints excluded: chain g residue 177 ASP Chi-restraints excluded: chain h residue 5 ASP Chi-restraints excluded: chain h residue 7 LEU Chi-restraints excluded: chain h residue 19 VAL Chi-restraints excluded: chain h residue 29 LEU Chi-restraints excluded: chain h residue 136 LYS Chi-restraints excluded: chain h residue 151 GLU Chi-restraints excluded: chain h residue 152 LEU Chi-restraints excluded: chain h residue 155 THR Chi-restraints excluded: chain h residue 162 SER Chi-restraints excluded: chain h residue 172 GLU Chi-restraints excluded: chain i residue 37 GLN Chi-restraints excluded: chain i residue 85 ASN Chi-restraints excluded: chain i residue 128 LYS Chi-restraints excluded: chain i residue 163 SER Chi-restraints excluded: chain i residue 169 GLU Chi-restraints excluded: chain i residue 197 PHE Chi-restraints excluded: chain j residue 37 GLN Chi-restraints excluded: chain j residue 70 LYS Chi-restraints excluded: chain j residue 85 ASN Chi-restraints excluded: chain j residue 140 GLN Chi-restraints excluded: chain k residue 58 GLU Chi-restraints excluded: chain l residue 42 GLN Chi-restraints excluded: chain l residue 108 LEU Chi-restraints excluded: chain m residue 121 ASN Chi-restraints excluded: chain m residue 165 THR Chi-restraints excluded: chain m residue 177 ASP Chi-restraints excluded: chain m residue 197 PHE Chi-restraints excluded: chain m residue 201 GLU Chi-restraints excluded: chain n residue 5 ASP Chi-restraints excluded: chain n residue 7 LEU Chi-restraints excluded: chain n residue 85 ASN Chi-restraints excluded: chain n residue 136 LYS Chi-restraints excluded: chain n residue 138 MET Chi-restraints excluded: chain n residue 152 LEU Chi-restraints excluded: chain n residue 155 THR Chi-restraints excluded: chain n residue 162 SER Chi-restraints excluded: chain n residue 171 MET Chi-restraints excluded: chain n residue 197 PHE Chi-restraints excluded: chain o residue 64 ASP Chi-restraints excluded: chain o residue 85 ASN Chi-restraints excluded: chain o residue 128 LYS Chi-restraints excluded: chain o residue 163 SER Chi-restraints excluded: chain o residue 169 GLU Chi-restraints excluded: chain o residue 179 GLU Chi-restraints excluded: chain p residue 67 GLU Chi-restraints excluded: chain p residue 85 ASN Chi-restraints excluded: chain p residue 108 LEU Chi-restraints excluded: chain p residue 140 GLN Chi-restraints excluded: chain q residue 134 THR Chi-restraints excluded: chain q residue 191 PHE Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 137 ASN Chi-restraints excluded: chain r residue 201 GLU Chi-restraints excluded: chain s residue 3 LEU Chi-restraints excluded: chain s residue 15 LEU Chi-restraints excluded: chain s residue 121 ASN Chi-restraints excluded: chain s residue 156 LEU Chi-restraints excluded: chain t residue 5 ASP Chi-restraints excluded: chain t residue 7 LEU Chi-restraints excluded: chain t residue 19 VAL Chi-restraints excluded: chain t residue 29 LEU Chi-restraints excluded: chain t residue 45 GLN Chi-restraints excluded: chain t residue 59 GLN Chi-restraints excluded: chain t residue 85 ASN Chi-restraints excluded: chain t residue 131 GLU Chi-restraints excluded: chain t residue 152 LEU Chi-restraints excluded: chain t residue 162 SER Chi-restraints excluded: chain t residue 197 PHE Chi-restraints excluded: chain u residue 5 ASP Chi-restraints excluded: chain u residue 85 ASN Chi-restraints excluded: chain u residue 128 LYS Chi-restraints excluded: chain u residue 137 ASN Chi-restraints excluded: chain u residue 155 THR Chi-restraints excluded: chain u residue 163 SER Chi-restraints excluded: chain u residue 169 GLU Chi-restraints excluded: chain u residue 193 ILE Chi-restraints excluded: chain u residue 213 LEU Chi-restraints excluded: chain v residue 37 GLN Chi-restraints excluded: chain v residue 70 LYS Chi-restraints excluded: chain v residue 108 LEU Chi-restraints excluded: chain v residue 133 LYS Chi-restraints excluded: chain v residue 183 GLN Chi-restraints excluded: chain w residue 58 GLU Chi-restraints excluded: chain w residue 61 LEU Chi-restraints excluded: chain w residue 117 ASN Chi-restraints excluded: chain w residue 126 GLU Chi-restraints excluded: chain w residue 191 PHE Chi-restraints excluded: chain x residue 33 VAL Chi-restraints excluded: chain x residue 38 GLU Chi-restraints excluded: chain y residue 3 LEU Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain y residue 121 ASN Chi-restraints excluded: chain y residue 176 LEU Chi-restraints excluded: chain z residue 4 PHE Chi-restraints excluded: chain z residue 7 LEU Chi-restraints excluded: chain z residue 15 LEU Chi-restraints excluded: chain z residue 29 LEU Chi-restraints excluded: chain z residue 138 MET Chi-restraints excluded: chain z residue 152 LEU Chi-restraints excluded: chain z residue 155 THR Chi-restraints excluded: chain z residue 162 SER Chi-restraints excluded: chain z residue 195 ASN Chi-restraints excluded: chain AA residue 37 GLN Chi-restraints excluded: chain AA residue 85 ASN Chi-restraints excluded: chain AA residue 128 LYS Chi-restraints excluded: chain AA residue 137 ASN Chi-restraints excluded: chain AA residue 139 LEU Chi-restraints excluded: chain AA residue 163 SER Chi-restraints excluded: chain AA residue 169 GLU Chi-restraints excluded: chain AA residue 183 GLN Chi-restraints excluded: chain AB residue 37 GLN Chi-restraints excluded: chain AB residue 85 ASN Chi-restraints excluded: chain AB residue 95 LYS Chi-restraints excluded: chain AB residue 117 ASN Chi-restraints excluded: chain AC residue 58 GLU Chi-restraints excluded: chain AC residue 111 GLN Chi-restraints excluded: chain AC residue 117 ASN Chi-restraints excluded: chain AC residue 172 GLU Chi-restraints excluded: chain AC residue 191 PHE Chi-restraints excluded: chain AD residue 33 VAL Chi-restraints excluded: chain AD residue 137 ASN Chi-restraints excluded: chain AD residue 201 GLU Chi-restraints excluded: chain AE residue 3 LEU Chi-restraints excluded: chain AE residue 112 ARG Chi-restraints excluded: chain AE residue 121 ASN Chi-restraints excluded: chain AE residue 177 ASP Chi-restraints excluded: chain AF residue 5 ASP Chi-restraints excluded: chain AF residue 7 LEU Chi-restraints excluded: chain AF residue 15 LEU Chi-restraints excluded: chain AF residue 28 VAL Chi-restraints excluded: chain AF residue 85 ASN Chi-restraints excluded: chain AF residue 136 LYS Chi-restraints excluded: chain AF residue 152 LEU Chi-restraints excluded: chain AF residue 172 GLU Chi-restraints excluded: chain AG residue 85 ASN Chi-restraints excluded: chain AG residue 128 LYS Chi-restraints excluded: chain AG residue 163 SER Chi-restraints excluded: chain AG residue 183 GLN Chi-restraints excluded: chain AH residue 37 GLN Chi-restraints excluded: chain AH residue 136 LYS Chi-restraints excluded: chain AI residue 85 ASN Chi-restraints excluded: chain AI residue 117 ASN Chi-restraints excluded: chain AI residue 191 PHE Chi-restraints excluded: chain AJ residue 42 GLN Chi-restraints excluded: chain AK residue 3 LEU Chi-restraints excluded: chain AK residue 121 ASN Chi-restraints excluded: chain AK residue 156 LEU Chi-restraints excluded: chain AK residue 177 ASP Chi-restraints excluded: chain AK residue 199 GLN Chi-restraints excluded: chain AL residue 45 GLN Chi-restraints excluded: chain AL residue 85 ASN Chi-restraints excluded: chain AL residue 136 LYS Chi-restraints excluded: chain AL residue 138 MET Chi-restraints excluded: chain AL residue 152 LEU Chi-restraints excluded: chain AM residue 5 ASP Chi-restraints excluded: chain AM residue 63 GLN Chi-restraints excluded: chain AM residue 85 ASN Chi-restraints excluded: chain AM residue 128 LYS Chi-restraints excluded: chain AM residue 137 ASN Chi-restraints excluded: chain AM residue 163 SER Chi-restraints excluded: chain AM residue 169 GLU Chi-restraints excluded: chain AN residue 37 GLN Chi-restraints excluded: chain AN residue 85 ASN Chi-restraints excluded: chain AN residue 133 LYS Chi-restraints excluded: chain AN residue 140 GLN Chi-restraints excluded: chain AN residue 183 GLN Chi-restraints excluded: chain AO residue 61 LEU Chi-restraints excluded: chain AO residue 117 ASN Chi-restraints excluded: chain AO residue 172 GLU Chi-restraints excluded: chain AO residue 191 PHE Chi-restraints excluded: chain AP residue 122 LEU Chi-restraints excluded: chain AP residue 137 ASN Chi-restraints excluded: chain AQ residue 3 LEU Chi-restraints excluded: chain AQ residue 10 VAL Chi-restraints excluded: chain AQ residue 15 LEU Chi-restraints excluded: chain AQ residue 121 ASN Chi-restraints excluded: chain AQ residue 156 LEU Chi-restraints excluded: chain AQ residue 188 LEU Chi-restraints excluded: chain AR residue 5 ASP Chi-restraints excluded: chain AR residue 136 LYS Chi-restraints excluded: chain AR residue 138 MET Chi-restraints excluded: chain AR residue 152 LEU Chi-restraints excluded: chain AR residue 155 THR Chi-restraints excluded: chain AR residue 162 SER Chi-restraints excluded: chain AR residue 197 PHE Chi-restraints excluded: chain AS residue 5 ASP Chi-restraints excluded: chain AS residue 64 ASP Chi-restraints excluded: chain AS residue 85 ASN Chi-restraints excluded: chain AS residue 98 THR Chi-restraints excluded: chain AS residue 128 LYS Chi-restraints excluded: chain AS residue 137 ASN Chi-restraints excluded: chain AS residue 139 LEU Chi-restraints excluded: chain AS residue 155 THR Chi-restraints excluded: chain AS residue 163 SER Chi-restraints excluded: chain AS residue 174 LYS Chi-restraints excluded: chain AT residue 37 GLN Chi-restraints excluded: chain AT residue 85 ASN Chi-restraints excluded: chain AT residue 108 LEU Chi-restraints excluded: chain AT residue 133 LYS Chi-restraints excluded: chain AT residue 137 ASN Chi-restraints excluded: chain AT residue 183 GLN Chi-restraints excluded: chain AU residue 58 GLU Chi-restraints excluded: chain AU residue 94 LYS Chi-restraints excluded: chain AU residue 191 PHE Chi-restraints excluded: chain AU residue 193 ILE Chi-restraints excluded: chain AV residue 33 VAL Chi-restraints excluded: chain AV residue 137 ASN Chi-restraints excluded: chain AV residue 201 GLU Chi-restraints excluded: chain AW residue 121 ASN Chi-restraints excluded: chain AW residue 177 ASP Chi-restraints excluded: chain AW residue 188 LEU Chi-restraints excluded: chain AW residue 197 PHE Chi-restraints excluded: chain AX residue 5 ASP Chi-restraints excluded: chain AX residue 7 LEU Chi-restraints excluded: chain AX residue 28 VAL Chi-restraints excluded: chain AX residue 117 ASN Chi-restraints excluded: chain AX residue 152 LEU Chi-restraints excluded: chain AX residue 197 PHE Chi-restraints excluded: chain AX residue 213 LEU Chi-restraints excluded: chain AY residue 64 ASP Chi-restraints excluded: chain AY residue 85 ASN Chi-restraints excluded: chain AY residue 128 LYS Chi-restraints excluded: chain AY residue 137 ASN Chi-restraints excluded: chain AY residue 163 SER Chi-restraints excluded: chain AY residue 169 GLU Chi-restraints excluded: chain AY residue 183 GLN Chi-restraints excluded: chain AZ residue 37 GLN Chi-restraints excluded: chain AZ residue 85 ASN Chi-restraints excluded: chain AZ residue 155 THR Chi-restraints excluded: chain A0 residue 58 GLU Chi-restraints excluded: chain A0 residue 61 LEU Chi-restraints excluded: chain A0 residue 85 ASN Chi-restraints excluded: chain A1 residue 33 VAL Chi-restraints excluded: chain A1 residue 49 ARG Chi-restraints excluded: chain A1 residue 108 LEU Chi-restraints excluded: chain A1 residue 201 GLU Chi-restraints excluded: chain A1 residue 206 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1890 random chunks: chunk 919 optimal weight: 0.9990 chunk 1190 optimal weight: 5.9990 chunk 1597 optimal weight: 8.9990 chunk 459 optimal weight: 5.9990 chunk 1382 optimal weight: 7.9990 chunk 221 optimal weight: 5.9990 chunk 416 optimal weight: 3.9990 chunk 1501 optimal weight: 10.0000 chunk 628 optimal weight: 7.9990 chunk 1542 optimal weight: 6.9990 chunk 190 optimal weight: 4.9990 overall best weight: 4.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 154 GLN ** A 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 31 GLN ** E 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 199 GLN ** G 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 154 GLN ** G 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 66 GLN ** L 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 195 ASN ** 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 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 66 GLN ** U 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 59 GLN ** 5 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 153 GLN ** 6 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 111 GLN ** 7 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 14 ASN ** d 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 16 ASN ** h 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 59 GLN ** k 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 42 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 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 196 GLN ** s 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 154 GLN ** t 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 66 GLN x 111 GLN ** x 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 195 ASN ** 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 105 GLN ** AC 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 37 GLN ** AD 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 196 GLN ** AE 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 196 GLN ** AQ 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 153 GLN ** AZ 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3657 r_free = 0.3657 target = 0.080868 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3292 r_free = 0.3292 target = 0.058393 restraints weight = 577027.042| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 25)----------------| | r_work = 0.3323 r_free = 0.3323 target = 0.059852 restraints weight = 381170.429| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3345 r_free = 0.3345 target = 0.061056 restraints weight = 278645.550| |-----------------------------------------------------------------------------| r_work (final): 0.3311 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8527 moved from start: 1.0485 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.076 149055 Z= 0.362 Angle : 1.125 19.658 200100 Z= 0.591 Chirality : 0.051 0.508 23205 Planarity : 0.005 0.099 26775 Dihedral : 7.143 173.620 20805 Min Nonbonded Distance : 2.016 Molprobity Statistics. All-atom Clashscore : 38.86 Ramachandran Plot: Outliers : 0.14 % Allowed : 2.17 % Favored : 97.69 % Rotamer: Outliers : 3.81 % Allowed : 38.19 % Favored : 58.00 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.24 (0.06), residues: 19110 helix: 1.07 (0.04), residues: 17985 sheet: None (None), residues: 0 loop : -2.14 (0.16), residues: 1125 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP c 71 PHE 0.066 0.002 PHE E 168 TYR 0.047 0.002 TYR O 104 ARG 0.018 0.001 ARGAD 88 =============================================================================== Job complete usr+sys time: 148560.69 seconds wall clock time: 2532 minutes 31.35 seconds (151951.35 seconds total)