Starting phenix.real_space_refine on Mon Feb 19 06:28:27 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aeb_11743/02_2024/7aeb_11743.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aeb_11743/02_2024/7aeb_11743.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aeb_11743/02_2024/7aeb_11743.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aeb_11743/02_2024/7aeb_11743.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aeb_11743/02_2024/7aeb_11743.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aeb_11743/02_2024/7aeb_11743.pdb" } resolution = 2.7 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.006 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: 4 Type Number sf(0) Gaussians S 330 5.16 5 C 86274 2.51 5 N 22224 2.21 5 O 26328 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 28": "OE1" <-> "OE2" Residue "A TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 121": "NH1" <-> "NH2" Residue "A PHE 127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 181": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 219": "OE1" <-> "OE2" Residue "A TYR 241": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 276": "OE1" <-> "OE2" Residue "A GLU 309": "OE1" <-> "OE2" Residue "A GLU 314": "OE1" <-> "OE2" Residue "A TYR 338": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 398": "OE1" <-> "OE2" Residue "A ARG 420": "NH1" <-> "NH2" Residue "A PHE 428": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 437": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 455": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 457": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 458": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 510": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 514": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 519": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 523": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 525": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 28": "OE1" <-> "OE2" Residue "B TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 121": "NH1" <-> "NH2" Residue "B PHE 127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 181": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 219": "OE1" <-> "OE2" Residue "B TYR 241": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 276": "OE1" <-> "OE2" Residue "B GLU 309": "OE1" <-> "OE2" Residue "B GLU 314": "OE1" <-> "OE2" Residue "B TYR 338": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 398": "OE1" <-> "OE2" Residue "B ARG 420": "NH1" <-> "NH2" Residue "B PHE 428": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 437": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 455": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 457": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 458": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 510": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 514": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 519": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 523": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 525": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 28": "OE1" <-> "OE2" Residue "C TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 121": "NH1" <-> "NH2" Residue "C PHE 127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 181": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 219": "OE1" <-> "OE2" Residue "C TYR 241": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 276": "OE1" <-> "OE2" Residue "C GLU 309": "OE1" <-> "OE2" Residue "C GLU 314": "OE1" <-> "OE2" Residue "C TYR 338": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 398": "OE1" <-> "OE2" Residue "C ARG 420": "NH1" <-> "NH2" Residue "C PHE 428": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 437": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 455": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 457": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 458": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 510": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 514": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 519": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 523": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 525": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 28": "OE1" <-> "OE2" Residue "D TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 121": "NH1" <-> "NH2" Residue "D PHE 127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 181": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 219": "OE1" <-> "OE2" Residue "D TYR 241": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 276": "OE1" <-> "OE2" Residue "D GLU 309": "OE1" <-> "OE2" Residue "D GLU 314": "OE1" <-> "OE2" Residue "D TYR 338": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 398": "OE1" <-> "OE2" Residue "D ARG 420": "NH1" <-> "NH2" Residue "D PHE 428": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 437": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 455": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 457": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 458": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 510": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 514": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 519": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 523": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 525": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 28": "OE1" <-> "OE2" Residue "E TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 121": "NH1" <-> "NH2" Residue "E PHE 127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 181": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 219": "OE1" <-> "OE2" Residue "E TYR 241": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 276": "OE1" <-> "OE2" Residue "E GLU 309": "OE1" <-> "OE2" Residue "E GLU 314": "OE1" <-> "OE2" Residue "E TYR 338": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 398": "OE1" <-> "OE2" Residue "E ARG 420": "NH1" <-> "NH2" Residue "E PHE 428": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 437": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 455": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 457": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 458": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 510": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 514": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 519": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 523": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 525": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 28": "OE1" <-> "OE2" Residue "F TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 121": "NH1" <-> "NH2" Residue "F PHE 127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 181": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 219": "OE1" <-> "OE2" Residue "F TYR 241": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 276": "OE1" <-> "OE2" Residue "F GLU 309": "OE1" <-> "OE2" Residue "F GLU 314": "OE1" <-> "OE2" Residue "F TYR 338": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 398": "OE1" <-> "OE2" Residue "F ARG 420": "NH1" <-> "NH2" Residue "F PHE 428": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 437": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 455": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 457": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 458": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 510": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 514": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 519": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 523": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 525": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 30": "OE1" <-> "OE2" Residue "G PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 141": "OD1" <-> "OD2" Residue "G ASP 176": "OD1" <-> "OD2" Residue "G GLU 177": "OE1" <-> "OE2" Residue "G ASP 412": "OD1" <-> "OD2" Residue "G PHE 440": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 536": "OE1" <-> "OE2" Residue "G PHE 628": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 30": "OE1" <-> "OE2" Residue "H PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 141": "OD1" <-> "OD2" Residue "H ASP 176": "OD1" <-> "OD2" Residue "H GLU 177": "OE1" <-> "OE2" Residue "H ASP 412": "OD1" <-> "OD2" Residue "H PHE 440": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 536": "OE1" <-> "OE2" Residue "H PHE 628": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 30": "OE1" <-> "OE2" Residue "I PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 141": "OD1" <-> "OD2" Residue "I ASP 176": "OD1" <-> "OD2" Residue "I GLU 177": "OE1" <-> "OE2" Residue "I ASP 412": "OD1" <-> "OD2" Residue "I PHE 440": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 536": "OE1" <-> "OE2" Residue "I PHE 628": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 30": "OE1" <-> "OE2" Residue "J PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 141": "OD1" <-> "OD2" Residue "J ASP 176": "OD1" <-> "OD2" Residue "J GLU 177": "OE1" <-> "OE2" Residue "J ASP 412": "OD1" <-> "OD2" Residue "J PHE 440": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 536": "OE1" <-> "OE2" Residue "J PHE 628": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 30": "OE1" <-> "OE2" Residue "K PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 141": "OD1" <-> "OD2" Residue "K ASP 176": "OD1" <-> "OD2" Residue "K GLU 177": "OE1" <-> "OE2" Residue "K ASP 412": "OD1" <-> "OD2" Residue "K PHE 440": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 536": "OE1" <-> "OE2" Residue "K PHE 628": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 30": "OE1" <-> "OE2" Residue "L PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 141": "OD1" <-> "OD2" Residue "L ASP 176": "OD1" <-> "OD2" Residue "L GLU 177": "OE1" <-> "OE2" Residue "L ASP 412": "OD1" <-> "OD2" Residue "L PHE 440": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 536": "OE1" <-> "OE2" Residue "L PHE 628": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 3": "OE1" <-> "OE2" Residue "M GLU 7": "OE1" <-> "OE2" Residue "M TYR 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 21": "OD1" <-> "OD2" Residue "M TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 75": "OD1" <-> "OD2" Residue "M TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 159": "OE1" <-> "OE2" Residue "N GLU 3": "OE1" <-> "OE2" Residue "N GLU 7": "OE1" <-> "OE2" Residue "N TYR 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 21": "OD1" <-> "OD2" Residue "N TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 75": "OD1" <-> "OD2" Residue "N TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 159": "OE1" <-> "OE2" Residue "O GLU 3": "OE1" <-> "OE2" Residue "O GLU 7": "OE1" <-> "OE2" Residue "O TYR 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 21": "OD1" <-> "OD2" Residue "O TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 75": "OD1" <-> "OD2" Residue "O TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 159": "OE1" <-> "OE2" Residue "P GLU 3": "OE1" <-> "OE2" Residue "P GLU 7": "OE1" <-> "OE2" Residue "P TYR 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 21": "OD1" <-> "OD2" Residue "P TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 75": "OD1" <-> "OD2" Residue "P TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 159": "OE1" <-> "OE2" Residue "Q GLU 3": "OE1" <-> "OE2" Residue "Q GLU 7": "OE1" <-> "OE2" Residue "Q TYR 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 21": "OD1" <-> "OD2" Residue "Q TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 75": "OD1" <-> "OD2" Residue "Q TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 159": "OE1" <-> "OE2" Residue "R GLU 3": "OE1" <-> "OE2" Residue "R GLU 7": "OE1" <-> "OE2" Residue "R TYR 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 21": "OD1" <-> "OD2" Residue "R TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 75": "OD1" <-> "OD2" Residue "R TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 159": "OE1" <-> "OE2" Residue "S ASP 7": "OD1" <-> "OD2" Residue "S PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 7": "OD1" <-> "OD2" Residue "T PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 7": "OD1" <-> "OD2" Residue "U PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 7": "OD1" <-> "OD2" Residue "V PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 7": "OD1" <-> "OD2" Residue "W PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 7": "OD1" <-> "OD2" Residue "X PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 15": "OE1" <-> "OE2" Residue "Y PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 37": "OD1" <-> "OD2" Residue "Y PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 15": "OE1" <-> "OE2" Residue "Z PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 37": "OD1" <-> "OD2" Residue "Z PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 15": "OE1" <-> "OE2" Residue "a PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 37": "OD1" <-> "OD2" Residue "a PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 15": "OE1" <-> "OE2" Residue "b PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 37": "OD1" <-> "OD2" Residue "b PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 15": "OE1" <-> "OE2" Residue "c PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 37": "OD1" <-> "OD2" Residue "c PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 15": "OE1" <-> "OE2" Residue "d PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 37": "OD1" <-> "OD2" Residue "d PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 249": "OD1" <-> "OD2" Residue "e TYR 258": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 425": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 426": "OE1" <-> "OE2" Residue "e TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 609": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 646": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 249": "OD1" <-> "OD2" Residue "f TYR 258": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 425": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 426": "OE1" <-> "OE2" Residue "f TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 609": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 646": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 249": "OD1" <-> "OD2" Residue "g TYR 258": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 425": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 426": "OE1" <-> "OE2" Residue "g TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 609": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 646": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 249": "OD1" <-> "OD2" Residue "h TYR 258": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 425": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 426": "OE1" <-> "OE2" Residue "h TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 609": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 646": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 249": "OD1" <-> "OD2" Residue "i TYR 258": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 425": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 426": "OE1" <-> "OE2" Residue "i TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 609": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 646": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 249": "OD1" <-> "OD2" Residue "j TYR 258": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 425": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 426": "OE1" <-> "OE2" Residue "j TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 609": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 646": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 124": "OE1" <-> "OE2" Residue "l PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 124": "OE1" <-> "OE2" Residue "m PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 124": "OE1" <-> "OE2" Residue "n PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 124": "OE1" <-> "OE2" Residue "o PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 124": "OE1" <-> "OE2" Residue "p PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 124": "OE1" <-> "OE2" Time to flip residues: 0.30s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 135156 Number of models: 1 Model: "" Number of chains: 42 Chain: "A" Number of atoms: 4447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 549, 4447 Classifications: {'peptide': 549} Link IDs: {'PTRANS': 21, 'TRANS': 527} Chain: "B" Number of atoms: 4447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 549, 4447 Classifications: {'peptide': 549} Link IDs: {'PTRANS': 21, 'TRANS': 527} Chain: "C" Number of atoms: 4447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 549, 4447 Classifications: {'peptide': 549} Link IDs: {'PTRANS': 21, 'TRANS': 527} Chain: "D" Number of atoms: 4447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 549, 4447 Classifications: {'peptide': 549} Link IDs: {'PTRANS': 21, 'TRANS': 527} Chain: "E" Number of atoms: 4447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 549, 4447 Classifications: {'peptide': 549} Link IDs: {'PTRANS': 21, 'TRANS': 527} Chain: "F" Number of atoms: 4447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 549, 4447 Classifications: {'peptide': 549} Link IDs: {'PTRANS': 21, 'TRANS': 527} Chain: "G" Number of atoms: 7762 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1011, 7762 Classifications: {'peptide': 1011} Incomplete info: {'truncation_to_alanine': 103} Link IDs: {'PTRANS': 54, 'TRANS': 956} Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 377 Unresolved non-hydrogen angles: 483 Unresolved non-hydrogen dihedrals: 318 Unresolved non-hydrogen chiralities: 33 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 2, 'TYR:plan': 7, 'ASN:plan1': 3, 'TRP:plan': 1, 'ASP:plan': 6, 'PHE:plan': 5, 'GLU:plan': 10, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 205 Chain: "H" Number of atoms: 7762 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1011, 7762 Classifications: {'peptide': 1011} Incomplete info: {'truncation_to_alanine': 103} Link IDs: {'PTRANS': 54, 'TRANS': 956} Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 377 Unresolved non-hydrogen angles: 483 Unresolved non-hydrogen dihedrals: 318 Unresolved non-hydrogen chiralities: 33 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 2, 'TYR:plan': 7, 'ASN:plan1': 3, 'TRP:plan': 1, 'ASP:plan': 6, 'PHE:plan': 5, 'GLU:plan': 10, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 205 Chain: "I" Number of atoms: 7762 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1011, 7762 Classifications: {'peptide': 1011} Incomplete info: {'truncation_to_alanine': 103} Link IDs: {'PTRANS': 54, 'TRANS': 956} Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 377 Unresolved non-hydrogen angles: 483 Unresolved non-hydrogen dihedrals: 318 Unresolved non-hydrogen chiralities: 33 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 2, 'TYR:plan': 7, 'ASN:plan1': 3, 'TRP:plan': 1, 'ASP:plan': 6, 'PHE:plan': 5, 'GLU:plan': 10, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 205 Chain: "J" Number of atoms: 7762 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1011, 7762 Classifications: {'peptide': 1011} Incomplete info: {'truncation_to_alanine': 103} Link IDs: {'PTRANS': 54, 'TRANS': 956} Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 377 Unresolved non-hydrogen angles: 483 Unresolved non-hydrogen dihedrals: 318 Unresolved non-hydrogen chiralities: 33 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 2, 'TYR:plan': 7, 'ASN:plan1': 3, 'TRP:plan': 1, 'ASP:plan': 6, 'PHE:plan': 5, 'GLU:plan': 10, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 205 Chain: "K" Number of atoms: 7762 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1011, 7762 Classifications: {'peptide': 1011} Incomplete info: {'truncation_to_alanine': 103} Link IDs: {'PTRANS': 54, 'TRANS': 956} Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 377 Unresolved non-hydrogen angles: 483 Unresolved non-hydrogen dihedrals: 318 Unresolved non-hydrogen chiralities: 33 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 2, 'TYR:plan': 7, 'ASN:plan1': 3, 'TRP:plan': 1, 'ASP:plan': 6, 'PHE:plan': 5, 'GLU:plan': 10, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 205 Chain: "L" Number of atoms: 7762 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1011, 7762 Classifications: {'peptide': 1011} Incomplete info: {'truncation_to_alanine': 103} Link IDs: {'PTRANS': 54, 'TRANS': 956} Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 377 Unresolved non-hydrogen angles: 483 Unresolved non-hydrogen dihedrals: 318 Unresolved non-hydrogen chiralities: 33 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 2, 'TYR:plan': 7, 'ASN:plan1': 3, 'TRP:plan': 1, 'ASP:plan': 6, 'PHE:plan': 5, 'GLU:plan': 10, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 205 Chain: "M" Number of atoms: 1849 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1849 Classifications: {'peptide': 225} Link IDs: {'PTRANS': 10, 'TRANS': 214} Chain breaks: 1 Chain: "N" Number of atoms: 1849 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1849 Classifications: {'peptide': 225} Link IDs: {'PTRANS': 10, 'TRANS': 214} Chain breaks: 1 Chain: "O" Number of atoms: 1849 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1849 Classifications: {'peptide': 225} Link IDs: {'PTRANS': 10, 'TRANS': 214} Chain breaks: 1 Chain: "P" Number of atoms: 1849 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1849 Classifications: {'peptide': 225} Link IDs: {'PTRANS': 10, 'TRANS': 214} Chain breaks: 1 Chain: "Q" Number of atoms: 1849 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1849 Classifications: {'peptide': 225} Link IDs: {'PTRANS': 10, 'TRANS': 214} Chain breaks: 1 Chain: "R" Number of atoms: 1849 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1849 Classifications: {'peptide': 225} Link IDs: {'PTRANS': 10, 'TRANS': 214} Chain breaks: 1 Chain: "S" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 133, 1074 Classifications: {'peptide': 133} Link IDs: {'PTRANS': 7, 'TRANS': 125} Chain: "T" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 133, 1074 Classifications: {'peptide': 133} Link IDs: {'PTRANS': 7, 'TRANS': 125} Chain: "U" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 133, 1074 Classifications: {'peptide': 133} Link IDs: {'PTRANS': 7, 'TRANS': 125} Chain: "V" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 133, 1074 Classifications: {'peptide': 133} Link IDs: {'PTRANS': 7, 'TRANS': 125} Chain: "W" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 133, 1074 Classifications: {'peptide': 133} Link IDs: {'PTRANS': 7, 'TRANS': 125} Chain: "X" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 133, 1074 Classifications: {'peptide': 133} Link IDs: {'PTRANS': 7, 'TRANS': 125} Chain: "Y" Number of atoms: 1192 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1192 Classifications: {'peptide': 145} Link IDs: {'PTRANS': 7, 'TRANS': 137} Chain: "Z" Number of atoms: 1192 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1192 Classifications: {'peptide': 145} Link IDs: {'PTRANS': 7, 'TRANS': 137} Chain: "a" Number of atoms: 1192 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1192 Classifications: {'peptide': 145} Link IDs: {'PTRANS': 7, 'TRANS': 137} Chain: "b" Number of atoms: 1192 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1192 Classifications: {'peptide': 145} Link IDs: {'PTRANS': 7, 'TRANS': 137} Chain: "c" Number of atoms: 1192 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1192 Classifications: {'peptide': 145} Link IDs: {'PTRANS': 7, 'TRANS': 137} Chain: "d" Number of atoms: 1192 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1192 Classifications: {'peptide': 145} Link IDs: {'PTRANS': 7, 'TRANS': 137} Chain: "e" Number of atoms: 5057 Number of conformers: 1 Conformer: "" Number of residues, atoms: 655, 5057 Classifications: {'peptide': 655} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 625} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "f" Number of atoms: 5057 Number of conformers: 1 Conformer: "" Number of residues, atoms: 655, 5057 Classifications: {'peptide': 655} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 625} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "g" Number of atoms: 5057 Number of conformers: 1 Conformer: "" Number of residues, atoms: 655, 5057 Classifications: {'peptide': 655} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 625} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "h" Number of atoms: 5057 Number of conformers: 1 Conformer: "" Number of residues, atoms: 655, 5057 Classifications: {'peptide': 655} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 625} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "i" Number of atoms: 5057 Number of conformers: 1 Conformer: "" Number of residues, atoms: 655, 5057 Classifications: {'peptide': 655} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 625} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "j" Number of atoms: 5057 Number of conformers: 1 Conformer: "" Number of residues, atoms: 655, 5057 Classifications: {'peptide': 655} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 625} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "k" Number of atoms: 1145 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1145 Classifications: {'peptide': 141} Link IDs: {'PTRANS': 5, 'TRANS': 135} Chain: "l" Number of atoms: 1145 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1145 Classifications: {'peptide': 141} Link IDs: {'PTRANS': 5, 'TRANS': 135} Chain: "m" Number of atoms: 1145 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1145 Classifications: {'peptide': 141} Link IDs: {'PTRANS': 5, 'TRANS': 135} Chain: "n" Number of atoms: 1145 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1145 Classifications: {'peptide': 141} Link IDs: {'PTRANS': 5, 'TRANS': 135} Chain: "o" Number of atoms: 1145 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1145 Classifications: {'peptide': 141} Link IDs: {'PTRANS': 5, 'TRANS': 135} Chain: "p" Number of atoms: 1145 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1145 Classifications: {'peptide': 141} Link IDs: {'PTRANS': 5, 'TRANS': 135} Time building chain proxies: 49.89, per 1000 atoms: 0.37 Number of scatterers: 135156 At special positions: 0 Unit cell: (260.7, 247.5, 333.3, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 330 16.00 O 26328 8.00 N 22224 7.00 C 86274 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 37.59 Conformation dependent library (CDL) restraints added in 17.1 seconds 34092 Ramachandran restraints generated. 17046 Oldfield, 0 Emsley, 17046 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 32436 Finding SS restraints... Secondary structure from input PDB file: 582 helices and 0 sheets defined 34.1% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 7.59 Creating SS restraints... Processing helix chain 'A' and resid 21 through 38 Processing helix chain 'A' and resid 48 through 69 Processing helix chain 'A' and resid 71 through 76 Processing helix chain 'A' and resid 89 through 94 Processing helix chain 'A' and resid 100 through 110 removed outlier: 3.826A pdb=" N ASP A 110 " --> pdb=" O LYS A 106 " (cutoff:3.500A) Processing helix chain 'A' and resid 138 through 143 Processing helix chain 'A' and resid 146 through 148 No H-bonds generated for 'chain 'A' and resid 146 through 148' Processing helix chain 'A' and resid 173 through 187 Processing helix chain 'A' and resid 218 through 235 Processing helix chain 'A' and resid 242 through 249 Processing helix chain 'A' and resid 252 through 257 Processing helix chain 'A' and resid 268 through 275 Processing helix chain 'A' and resid 283 through 292 removed outlier: 3.904A pdb=" N ASN A 288 " --> pdb=" O SER A 284 " (cutoff:3.500A) Processing helix chain 'A' and resid 348 through 370 removed outlier: 4.286A pdb=" N ARG A 363 " --> pdb=" O ILE A 359 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N LEU A 364 " --> pdb=" O LEU A 360 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU A 365 " --> pdb=" O ALA A 361 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ASN A 366 " --> pdb=" O SER A 362 " (cutoff:3.500A) Processing helix chain 'A' and resid 391 through 396 removed outlier: 3.522A pdb=" N PHE A 396 " --> pdb=" O GLN A 393 " (cutoff:3.500A) Processing helix chain 'A' and resid 397 through 401 Processing helix chain 'A' and resid 408 through 411 Processing helix chain 'A' and resid 412 through 441 removed outlier: 4.097A pdb=" N PHE A 428 " --> pdb=" O GLY A 424 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N PHE A 429 " --> pdb=" O TYR A 425 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N ILE A 432 " --> pdb=" O PHE A 428 " (cutoff:3.500A) Processing helix chain 'A' and resid 442 through 447 Processing helix chain 'A' and resid 467 through 472 Processing helix chain 'A' and resid 474 through 479 Processing helix chain 'A' and resid 480 through 489 Processing helix chain 'A' and resid 490 through 493 Processing helix chain 'A' and resid 494 through 509 Processing helix chain 'A' and resid 516 through 521 Processing helix chain 'A' and resid 522 through 524 No H-bonds generated for 'chain 'A' and resid 522 through 524' Processing helix chain 'A' and resid 528 through 543 Processing helix chain 'A' and resid 543 through 548 Processing helix chain 'B' and resid 21 through 38 Processing helix chain 'B' and resid 48 through 69 Processing helix chain 'B' and resid 71 through 76 Processing helix chain 'B' and resid 89 through 94 Processing helix chain 'B' and resid 100 through 110 removed outlier: 3.828A pdb=" N ASP B 110 " --> pdb=" O LYS B 106 " (cutoff:3.500A) Processing helix chain 'B' and resid 138 through 143 Processing helix chain 'B' and resid 146 through 148 No H-bonds generated for 'chain 'B' and resid 146 through 148' Processing helix chain 'B' and resid 173 through 187 Processing helix chain 'B' and resid 218 through 235 Processing helix chain 'B' and resid 242 through 249 Processing helix chain 'B' and resid 252 through 257 Processing helix chain 'B' and resid 268 through 275 Processing helix chain 'B' and resid 283 through 292 removed outlier: 3.903A pdb=" N ASN B 288 " --> pdb=" O SER B 284 " (cutoff:3.500A) Processing helix chain 'B' and resid 348 through 370 removed outlier: 4.284A pdb=" N ARG B 363 " --> pdb=" O ILE B 359 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N LEU B 364 " --> pdb=" O LEU B 360 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU B 365 " --> pdb=" O ALA B 361 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ASN B 366 " --> pdb=" O SER B 362 " (cutoff:3.500A) Processing helix chain 'B' and resid 391 through 396 removed outlier: 3.523A pdb=" N PHE B 396 " --> pdb=" O GLN B 393 " (cutoff:3.500A) Processing helix chain 'B' and resid 397 through 401 Processing helix chain 'B' and resid 408 through 411 Processing helix chain 'B' and resid 412 through 441 removed outlier: 4.098A pdb=" N PHE B 428 " --> pdb=" O GLY B 424 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N PHE B 429 " --> pdb=" O TYR B 425 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N ILE B 432 " --> pdb=" O PHE B 428 " (cutoff:3.500A) Processing helix chain 'B' and resid 442 through 447 Processing helix chain 'B' and resid 467 through 472 Processing helix chain 'B' and resid 474 through 479 Processing helix chain 'B' and resid 480 through 489 Processing helix chain 'B' and resid 490 through 493 Processing helix chain 'B' and resid 494 through 509 Processing helix chain 'B' and resid 516 through 521 Processing helix chain 'B' and resid 522 through 524 No H-bonds generated for 'chain 'B' and resid 522 through 524' Processing helix chain 'B' and resid 528 through 543 Processing helix chain 'B' and resid 543 through 548 Processing helix chain 'C' and resid 21 through 38 Processing helix chain 'C' and resid 48 through 69 Processing helix chain 'C' and resid 71 through 76 Processing helix chain 'C' and resid 89 through 94 Processing helix chain 'C' and resid 100 through 110 removed outlier: 3.829A pdb=" N ASP C 110 " --> pdb=" O LYS C 106 " (cutoff:3.500A) Processing helix chain 'C' and resid 138 through 143 Processing helix chain 'C' and resid 146 through 148 No H-bonds generated for 'chain 'C' and resid 146 through 148' Processing helix chain 'C' and resid 173 through 187 Processing helix chain 'C' and resid 218 through 235 Processing helix chain 'C' and resid 242 through 249 Processing helix chain 'C' and resid 252 through 257 Processing helix chain 'C' and resid 268 through 275 Processing helix chain 'C' and resid 283 through 292 removed outlier: 3.904A pdb=" N ASN C 288 " --> pdb=" O SER C 284 " (cutoff:3.500A) Processing helix chain 'C' and resid 348 through 370 removed outlier: 4.287A pdb=" N ARG C 363 " --> pdb=" O ILE C 359 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEU C 364 " --> pdb=" O LEU C 360 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU C 365 " --> pdb=" O ALA C 361 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ASN C 366 " --> pdb=" O SER C 362 " (cutoff:3.500A) Processing helix chain 'C' and resid 391 through 396 removed outlier: 3.522A pdb=" N PHE C 396 " --> pdb=" O GLN C 393 " (cutoff:3.500A) Processing helix chain 'C' and resid 397 through 401 Processing helix chain 'C' and resid 408 through 411 Processing helix chain 'C' and resid 412 through 441 removed outlier: 4.097A pdb=" N PHE C 428 " --> pdb=" O GLY C 424 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N PHE C 429 " --> pdb=" O TYR C 425 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N ILE C 432 " --> pdb=" O PHE C 428 " (cutoff:3.500A) Processing helix chain 'C' and resid 442 through 447 Processing helix chain 'C' and resid 467 through 472 Processing helix chain 'C' and resid 474 through 479 Processing helix chain 'C' and resid 480 through 489 Processing helix chain 'C' and resid 490 through 493 Processing helix chain 'C' and resid 494 through 509 Processing helix chain 'C' and resid 516 through 521 Processing helix chain 'C' and resid 522 through 524 No H-bonds generated for 'chain 'C' and resid 522 through 524' Processing helix chain 'C' and resid 528 through 543 Processing helix chain 'C' and resid 543 through 548 Processing helix chain 'D' and resid 21 through 38 Processing helix chain 'D' and resid 48 through 69 Processing helix chain 'D' and resid 71 through 76 Processing helix chain 'D' and resid 89 through 94 Processing helix chain 'D' and resid 100 through 110 removed outlier: 3.826A pdb=" N ASP D 110 " --> pdb=" O LYS D 106 " (cutoff:3.500A) Processing helix chain 'D' and resid 138 through 143 Processing helix chain 'D' and resid 146 through 148 No H-bonds generated for 'chain 'D' and resid 146 through 148' Processing helix chain 'D' and resid 173 through 187 Processing helix chain 'D' and resid 218 through 235 Processing helix chain 'D' and resid 242 through 249 Processing helix chain 'D' and resid 252 through 257 Processing helix chain 'D' and resid 268 through 275 Processing helix chain 'D' and resid 283 through 292 removed outlier: 3.903A pdb=" N ASN D 288 " --> pdb=" O SER D 284 " (cutoff:3.500A) Processing helix chain 'D' and resid 348 through 370 removed outlier: 4.286A pdb=" N ARG D 363 " --> pdb=" O ILE D 359 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEU D 364 " --> pdb=" O LEU D 360 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLU D 365 " --> pdb=" O ALA D 361 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ASN D 366 " --> pdb=" O SER D 362 " (cutoff:3.500A) Processing helix chain 'D' and resid 391 through 396 removed outlier: 3.524A pdb=" N PHE D 396 " --> pdb=" O GLN D 393 " (cutoff:3.500A) Processing helix chain 'D' and resid 397 through 401 Processing helix chain 'D' and resid 408 through 411 Processing helix chain 'D' and resid 412 through 441 removed outlier: 4.096A pdb=" N PHE D 428 " --> pdb=" O GLY D 424 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N PHE D 429 " --> pdb=" O TYR D 425 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N ILE D 432 " --> pdb=" O PHE D 428 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N SER D 441 " --> pdb=" O PHE D 437 " (cutoff:3.500A) Processing helix chain 'D' and resid 442 through 447 Processing helix chain 'D' and resid 467 through 472 Processing helix chain 'D' and resid 474 through 479 Processing helix chain 'D' and resid 480 through 489 Processing helix chain 'D' and resid 490 through 493 Processing helix chain 'D' and resid 494 through 509 Processing helix chain 'D' and resid 516 through 521 Processing helix chain 'D' and resid 522 through 524 No H-bonds generated for 'chain 'D' and resid 522 through 524' Processing helix chain 'D' and resid 528 through 543 Processing helix chain 'D' and resid 543 through 548 Processing helix chain 'E' and resid 21 through 38 Processing helix chain 'E' and resid 48 through 69 Processing helix chain 'E' and resid 71 through 76 Processing helix chain 'E' and resid 89 through 94 Processing helix chain 'E' and resid 100 through 110 removed outlier: 3.826A pdb=" N ASP E 110 " --> pdb=" O LYS E 106 " (cutoff:3.500A) Processing helix chain 'E' and resid 138 through 143 Processing helix chain 'E' and resid 146 through 148 No H-bonds generated for 'chain 'E' and resid 146 through 148' Processing helix chain 'E' and resid 173 through 187 Processing helix chain 'E' and resid 218 through 235 Processing helix chain 'E' and resid 242 through 249 Processing helix chain 'E' and resid 252 through 257 Processing helix chain 'E' and resid 268 through 275 Processing helix chain 'E' and resid 283 through 292 removed outlier: 3.904A pdb=" N ASN E 288 " --> pdb=" O SER E 284 " (cutoff:3.500A) Processing helix chain 'E' and resid 348 through 370 removed outlier: 4.286A pdb=" N ARG E 363 " --> pdb=" O ILE E 359 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N LEU E 364 " --> pdb=" O LEU E 360 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU E 365 " --> pdb=" O ALA E 361 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ASN E 366 " --> pdb=" O SER E 362 " (cutoff:3.500A) Processing helix chain 'E' and resid 391 through 396 removed outlier: 3.522A pdb=" N PHE E 396 " --> pdb=" O GLN E 393 " (cutoff:3.500A) Processing helix chain 'E' and resid 397 through 401 Processing helix chain 'E' and resid 408 through 411 Processing helix chain 'E' and resid 412 through 441 removed outlier: 4.098A pdb=" N PHE E 428 " --> pdb=" O GLY E 424 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N PHE E 429 " --> pdb=" O TYR E 425 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N ILE E 432 " --> pdb=" O PHE E 428 " (cutoff:3.500A) Processing helix chain 'E' and resid 442 through 447 Processing helix chain 'E' and resid 467 through 472 Processing helix chain 'E' and resid 474 through 479 Processing helix chain 'E' and resid 480 through 489 Processing helix chain 'E' and resid 490 through 493 Processing helix chain 'E' and resid 494 through 509 Processing helix chain 'E' and resid 516 through 521 Processing helix chain 'E' and resid 522 through 524 No H-bonds generated for 'chain 'E' and resid 522 through 524' Processing helix chain 'E' and resid 528 through 543 Processing helix chain 'E' and resid 543 through 548 Processing helix chain 'F' and resid 21 through 38 Processing helix chain 'F' and resid 48 through 69 Processing helix chain 'F' and resid 71 through 76 Processing helix chain 'F' and resid 89 through 94 Processing helix chain 'F' and resid 100 through 110 removed outlier: 3.828A pdb=" N ASP F 110 " --> pdb=" O LYS F 106 " (cutoff:3.500A) Processing helix chain 'F' and resid 138 through 143 Processing helix chain 'F' and resid 146 through 148 No H-bonds generated for 'chain 'F' and resid 146 through 148' Processing helix chain 'F' and resid 173 through 187 Processing helix chain 'F' and resid 218 through 235 Processing helix chain 'F' and resid 242 through 249 Processing helix chain 'F' and resid 252 through 257 Processing helix chain 'F' and resid 268 through 275 Processing helix chain 'F' and resid 283 through 292 removed outlier: 3.904A pdb=" N ASN F 288 " --> pdb=" O SER F 284 " (cutoff:3.500A) Processing helix chain 'F' and resid 348 through 370 removed outlier: 4.285A pdb=" N ARG F 363 " --> pdb=" O ILE F 359 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEU F 364 " --> pdb=" O LEU F 360 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLU F 365 " --> pdb=" O ALA F 361 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ASN F 366 " --> pdb=" O SER F 362 " (cutoff:3.500A) Processing helix chain 'F' and resid 391 through 396 removed outlier: 3.523A pdb=" N PHE F 396 " --> pdb=" O GLN F 393 " (cutoff:3.500A) Processing helix chain 'F' and resid 397 through 401 Processing helix chain 'F' and resid 408 through 411 Processing helix chain 'F' and resid 412 through 441 removed outlier: 4.097A pdb=" N PHE F 428 " --> pdb=" O GLY F 424 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N PHE F 429 " --> pdb=" O TYR F 425 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N ILE F 432 " --> pdb=" O PHE F 428 " (cutoff:3.500A) Processing helix chain 'F' and resid 442 through 447 Processing helix chain 'F' and resid 467 through 472 Processing helix chain 'F' and resid 474 through 479 Processing helix chain 'F' and resid 480 through 489 Processing helix chain 'F' and resid 490 through 493 Processing helix chain 'F' and resid 494 through 509 Processing helix chain 'F' and resid 516 through 521 Processing helix chain 'F' and resid 522 through 524 No H-bonds generated for 'chain 'F' and resid 522 through 524' Processing helix chain 'F' and resid 528 through 543 Processing helix chain 'F' and resid 543 through 548 Processing helix chain 'G' and resid 20 through 22 No H-bonds generated for 'chain 'G' and resid 20 through 22' Processing helix chain 'G' and resid 28 through 32 Processing helix chain 'G' and resid 38 through 50 Processing helix chain 'G' and resid 68 through 72 Processing helix chain 'G' and resid 78 through 83 Processing helix chain 'G' and resid 84 through 88 Processing helix chain 'G' and resid 91 through 105 Processing helix chain 'G' and resid 112 through 125 Processing helix chain 'G' and resid 125 through 133 Processing helix chain 'G' and resid 134 through 147 Processing helix chain 'G' and resid 220 through 224 Processing helix chain 'G' and resid 288 through 292 Processing helix chain 'G' and resid 316 through 321 Processing helix chain 'G' and resid 337 through 341 Processing helix chain 'G' and resid 372 through 377 Processing helix chain 'G' and resid 395 through 405 Processing helix chain 'G' and resid 457 through 462 Processing helix chain 'G' and resid 482 through 486 Processing helix chain 'G' and resid 499 through 503 Processing helix chain 'G' and resid 557 through 559 No H-bonds generated for 'chain 'G' and resid 557 through 559' Processing helix chain 'G' and resid 560 through 570 Processing helix chain 'G' and resid 577 through 581 Processing helix chain 'G' and resid 748 through 752 removed outlier: 3.631A pdb=" N VAL G 751 " --> pdb=" O PRO G 748 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N VAL G 752 " --> pdb=" O PHE G 749 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 748 through 752' Processing helix chain 'G' and resid 774 through 778 Processing helix chain 'G' and resid 813 through 828 removed outlier: 3.608A pdb=" N ARG G 826 " --> pdb=" O SER G 822 " (cutoff:3.500A) Processing helix chain 'G' and resid 833 through 845 Processing helix chain 'G' and resid 890 through 903 Processing helix chain 'G' and resid 938 through 955 Proline residue: G 952 - end of helix Processing helix chain 'G' and resid 967 through 977 removed outlier: 3.563A pdb=" N GLN G 971 " --> pdb=" O LEU G 967 " (cutoff:3.500A) Processing helix chain 'H' and resid 20 through 22 No H-bonds generated for 'chain 'H' and resid 20 through 22' Processing helix chain 'H' and resid 28 through 32 Processing helix chain 'H' and resid 38 through 50 Processing helix chain 'H' and resid 68 through 72 Processing helix chain 'H' and resid 78 through 83 Processing helix chain 'H' and resid 84 through 88 Processing helix chain 'H' and resid 91 through 105 Processing helix chain 'H' and resid 112 through 125 Processing helix chain 'H' and resid 125 through 133 Processing helix chain 'H' and resid 134 through 147 Processing helix chain 'H' and resid 220 through 224 Processing helix chain 'H' and resid 288 through 292 Processing helix chain 'H' and resid 316 through 321 Processing helix chain 'H' and resid 337 through 341 Processing helix chain 'H' and resid 372 through 377 Processing helix chain 'H' and resid 395 through 405 Processing helix chain 'H' and resid 457 through 462 Processing helix chain 'H' and resid 482 through 486 Processing helix chain 'H' and resid 499 through 503 Processing helix chain 'H' and resid 557 through 559 No H-bonds generated for 'chain 'H' and resid 557 through 559' Processing helix chain 'H' and resid 560 through 570 Processing helix chain 'H' and resid 577 through 581 Processing helix chain 'H' and resid 748 through 752 removed outlier: 3.631A pdb=" N VAL H 751 " --> pdb=" O PRO H 748 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N VAL H 752 " --> pdb=" O PHE H 749 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 748 through 752' Processing helix chain 'H' and resid 774 through 778 Processing helix chain 'H' and resid 813 through 828 removed outlier: 3.608A pdb=" N ARG H 826 " --> pdb=" O SER H 822 " (cutoff:3.500A) Processing helix chain 'H' and resid 833 through 845 Processing helix chain 'H' and resid 890 through 903 Processing helix chain 'H' and resid 938 through 955 Proline residue: H 952 - end of helix Processing helix chain 'H' and resid 967 through 977 removed outlier: 3.562A pdb=" N GLN H 971 " --> pdb=" O LEU H 967 " (cutoff:3.500A) Processing helix chain 'I' and resid 20 through 22 No H-bonds generated for 'chain 'I' and resid 20 through 22' Processing helix chain 'I' and resid 28 through 32 Processing helix chain 'I' and resid 38 through 50 Processing helix chain 'I' and resid 68 through 72 Processing helix chain 'I' and resid 78 through 83 Processing helix chain 'I' and resid 84 through 88 Processing helix chain 'I' and resid 91 through 105 Processing helix chain 'I' and resid 112 through 125 Processing helix chain 'I' and resid 125 through 133 Processing helix chain 'I' and resid 134 through 147 Processing helix chain 'I' and resid 220 through 224 Processing helix chain 'I' and resid 288 through 292 Processing helix chain 'I' and resid 316 through 321 Processing helix chain 'I' and resid 337 through 341 Processing helix chain 'I' and resid 372 through 377 Processing helix chain 'I' and resid 395 through 405 Processing helix chain 'I' and resid 457 through 462 Processing helix chain 'I' and resid 482 through 486 Processing helix chain 'I' and resid 499 through 503 Processing helix chain 'I' and resid 557 through 559 No H-bonds generated for 'chain 'I' and resid 557 through 559' Processing helix chain 'I' and resid 560 through 570 Processing helix chain 'I' and resid 577 through 581 Processing helix chain 'I' and resid 748 through 752 removed outlier: 3.631A pdb=" N VAL I 751 " --> pdb=" O PRO I 748 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N VAL I 752 " --> pdb=" O PHE I 749 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 748 through 752' Processing helix chain 'I' and resid 774 through 778 Processing helix chain 'I' and resid 813 through 828 removed outlier: 3.607A pdb=" N ARG I 826 " --> pdb=" O SER I 822 " (cutoff:3.500A) Processing helix chain 'I' and resid 833 through 845 Processing helix chain 'I' and resid 890 through 903 Processing helix chain 'I' and resid 938 through 955 Proline residue: I 952 - end of helix Processing helix chain 'I' and resid 967 through 977 removed outlier: 3.563A pdb=" N GLN I 971 " --> pdb=" O LEU I 967 " (cutoff:3.500A) Processing helix chain 'J' and resid 20 through 22 No H-bonds generated for 'chain 'J' and resid 20 through 22' Processing helix chain 'J' and resid 28 through 32 Processing helix chain 'J' and resid 38 through 50 Processing helix chain 'J' and resid 68 through 72 Processing helix chain 'J' and resid 78 through 83 Processing helix chain 'J' and resid 84 through 88 Processing helix chain 'J' and resid 91 through 105 Processing helix chain 'J' and resid 112 through 125 Processing helix chain 'J' and resid 125 through 133 Processing helix chain 'J' and resid 134 through 147 Processing helix chain 'J' and resid 220 through 224 Processing helix chain 'J' and resid 288 through 292 Processing helix chain 'J' and resid 316 through 321 Processing helix chain 'J' and resid 337 through 341 Processing helix chain 'J' and resid 372 through 377 Processing helix chain 'J' and resid 395 through 405 Processing helix chain 'J' and resid 457 through 462 Processing helix chain 'J' and resid 482 through 486 Processing helix chain 'J' and resid 499 through 503 Processing helix chain 'J' and resid 557 through 559 No H-bonds generated for 'chain 'J' and resid 557 through 559' Processing helix chain 'J' and resid 560 through 570 Processing helix chain 'J' and resid 577 through 581 Processing helix chain 'J' and resid 748 through 752 removed outlier: 3.631A pdb=" N VAL J 751 " --> pdb=" O PRO J 748 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N VAL J 752 " --> pdb=" O PHE J 749 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 748 through 752' Processing helix chain 'J' and resid 774 through 778 Processing helix chain 'J' and resid 813 through 828 removed outlier: 3.609A pdb=" N ARG J 826 " --> pdb=" O SER J 822 " (cutoff:3.500A) Processing helix chain 'J' and resid 833 through 845 Processing helix chain 'J' and resid 890 through 903 Processing helix chain 'J' and resid 938 through 955 Proline residue: J 952 - end of helix Processing helix chain 'J' and resid 967 through 977 removed outlier: 3.564A pdb=" N GLN J 971 " --> pdb=" O LEU J 967 " (cutoff:3.500A) Processing helix chain 'K' and resid 20 through 22 No H-bonds generated for 'chain 'K' and resid 20 through 22' Processing helix chain 'K' and resid 28 through 32 Processing helix chain 'K' and resid 38 through 50 Processing helix chain 'K' and resid 68 through 72 Processing helix chain 'K' and resid 78 through 83 Processing helix chain 'K' and resid 84 through 88 Processing helix chain 'K' and resid 91 through 105 Processing helix chain 'K' and resid 112 through 125 Processing helix chain 'K' and resid 125 through 133 Processing helix chain 'K' and resid 134 through 147 Processing helix chain 'K' and resid 220 through 224 Processing helix chain 'K' and resid 288 through 292 Processing helix chain 'K' and resid 316 through 321 Processing helix chain 'K' and resid 337 through 341 Processing helix chain 'K' and resid 372 through 377 Processing helix chain 'K' and resid 395 through 405 Processing helix chain 'K' and resid 457 through 462 Processing helix chain 'K' and resid 482 through 486 Processing helix chain 'K' and resid 499 through 503 Processing helix chain 'K' and resid 557 through 559 No H-bonds generated for 'chain 'K' and resid 557 through 559' Processing helix chain 'K' and resid 560 through 570 Processing helix chain 'K' and resid 577 through 581 Processing helix chain 'K' and resid 748 through 752 removed outlier: 3.630A pdb=" N VAL K 751 " --> pdb=" O PRO K 748 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N VAL K 752 " --> pdb=" O PHE K 749 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 748 through 752' Processing helix chain 'K' and resid 774 through 778 Processing helix chain 'K' and resid 813 through 828 removed outlier: 3.608A pdb=" N ARG K 826 " --> pdb=" O SER K 822 " (cutoff:3.500A) Processing helix chain 'K' and resid 833 through 845 Processing helix chain 'K' and resid 890 through 903 Processing helix chain 'K' and resid 938 through 955 Proline residue: K 952 - end of helix Processing helix chain 'K' and resid 967 through 977 removed outlier: 3.562A pdb=" N GLN K 971 " --> pdb=" O LEU K 967 " (cutoff:3.500A) Processing helix chain 'L' and resid 20 through 22 No H-bonds generated for 'chain 'L' and resid 20 through 22' Processing helix chain 'L' and resid 28 through 32 Processing helix chain 'L' and resid 38 through 50 Processing helix chain 'L' and resid 68 through 72 Processing helix chain 'L' and resid 78 through 83 Processing helix chain 'L' and resid 84 through 88 Processing helix chain 'L' and resid 91 through 105 Processing helix chain 'L' and resid 112 through 125 Processing helix chain 'L' and resid 125 through 133 Processing helix chain 'L' and resid 134 through 147 Processing helix chain 'L' and resid 220 through 224 Processing helix chain 'L' and resid 288 through 292 Processing helix chain 'L' and resid 316 through 321 Processing helix chain 'L' and resid 337 through 341 Processing helix chain 'L' and resid 372 through 377 Processing helix chain 'L' and resid 395 through 405 Processing helix chain 'L' and resid 457 through 462 Processing helix chain 'L' and resid 482 through 486 Processing helix chain 'L' and resid 499 through 503 Processing helix chain 'L' and resid 557 through 559 No H-bonds generated for 'chain 'L' and resid 557 through 559' Processing helix chain 'L' and resid 560 through 570 Processing helix chain 'L' and resid 577 through 581 Processing helix chain 'L' and resid 748 through 752 removed outlier: 3.631A pdb=" N VAL L 751 " --> pdb=" O PRO L 748 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N VAL L 752 " --> pdb=" O PHE L 749 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 748 through 752' Processing helix chain 'L' and resid 774 through 778 Processing helix chain 'L' and resid 813 through 828 removed outlier: 3.609A pdb=" N ARG L 826 " --> pdb=" O SER L 822 " (cutoff:3.500A) Processing helix chain 'L' and resid 833 through 845 Processing helix chain 'L' and resid 890 through 903 Processing helix chain 'L' and resid 938 through 955 Proline residue: L 952 - end of helix Processing helix chain 'L' and resid 967 through 977 removed outlier: 3.562A pdb=" N GLN L 971 " --> pdb=" O LEU L 967 " (cutoff:3.500A) Processing helix chain 'M' and resid 90 through 102 Processing helix chain 'M' and resid 157 through 165 removed outlier: 3.663A pdb=" N THR M 162 " --> pdb=" O GLU M 158 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALA M 163 " --> pdb=" O GLU M 159 " (cutoff:3.500A) Processing helix chain 'M' and resid 183 through 193 Processing helix chain 'M' and resid 194 through 196 No H-bonds generated for 'chain 'M' and resid 194 through 196' Processing helix chain 'M' and resid 197 through 205 Processing helix chain 'N' and resid 90 through 102 Processing helix chain 'N' and resid 157 through 165 removed outlier: 3.663A pdb=" N THR N 162 " --> pdb=" O GLU N 158 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALA N 163 " --> pdb=" O GLU N 159 " (cutoff:3.500A) Processing helix chain 'N' and resid 183 through 193 Processing helix chain 'N' and resid 194 through 196 No H-bonds generated for 'chain 'N' and resid 194 through 196' Processing helix chain 'N' and resid 197 through 205 Processing helix chain 'O' and resid 90 through 102 Processing helix chain 'O' and resid 157 through 165 removed outlier: 3.662A pdb=" N THR O 162 " --> pdb=" O GLU O 158 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALA O 163 " --> pdb=" O GLU O 159 " (cutoff:3.500A) Processing helix chain 'O' and resid 183 through 193 Processing helix chain 'O' and resid 194 through 196 No H-bonds generated for 'chain 'O' and resid 194 through 196' Processing helix chain 'O' and resid 197 through 205 Processing helix chain 'P' and resid 90 through 102 Processing helix chain 'P' and resid 157 through 165 removed outlier: 3.662A pdb=" N THR P 162 " --> pdb=" O GLU P 158 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALA P 163 " --> pdb=" O GLU P 159 " (cutoff:3.500A) Processing helix chain 'P' and resid 183 through 193 Processing helix chain 'P' and resid 194 through 196 No H-bonds generated for 'chain 'P' and resid 194 through 196' Processing helix chain 'P' and resid 197 through 205 Processing helix chain 'Q' and resid 90 through 102 Processing helix chain 'Q' and resid 157 through 165 removed outlier: 3.662A pdb=" N THR Q 162 " --> pdb=" O GLU Q 158 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALA Q 163 " --> pdb=" O GLU Q 159 " (cutoff:3.500A) Processing helix chain 'Q' and resid 183 through 193 Processing helix chain 'Q' and resid 194 through 196 No H-bonds generated for 'chain 'Q' and resid 194 through 196' Processing helix chain 'Q' and resid 197 through 205 Processing helix chain 'R' and resid 90 through 102 Processing helix chain 'R' and resid 157 through 165 removed outlier: 3.663A pdb=" N THR R 162 " --> pdb=" O GLU R 158 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALA R 163 " --> pdb=" O GLU R 159 " (cutoff:3.500A) Processing helix chain 'R' and resid 183 through 193 Processing helix chain 'R' and resid 194 through 196 No H-bonds generated for 'chain 'R' and resid 194 through 196' Processing helix chain 'R' and resid 197 through 205 Processing helix chain 'S' and resid 31 through 43 Processing helix chain 'S' and resid 59 through 64 Processing helix chain 'S' and resid 69 through 88 Processing helix chain 'S' and resid 126 through 134 removed outlier: 4.408A pdb=" N LEU S 131 " --> pdb=" O TYR S 127 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N GLU S 132 " --> pdb=" O PRO S 128 " (cutoff:3.500A) Processing helix chain 'T' and resid 31 through 43 Processing helix chain 'T' and resid 59 through 64 Processing helix chain 'T' and resid 69 through 88 Processing helix chain 'T' and resid 126 through 134 removed outlier: 4.408A pdb=" N LEU T 131 " --> pdb=" O TYR T 127 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N GLU T 132 " --> pdb=" O PRO T 128 " (cutoff:3.500A) Processing helix chain 'U' and resid 31 through 43 Processing helix chain 'U' and resid 59 through 64 Processing helix chain 'U' and resid 69 through 88 Processing helix chain 'U' and resid 126 through 134 removed outlier: 4.408A pdb=" N LEU U 131 " --> pdb=" O TYR U 127 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N GLU U 132 " --> pdb=" O PRO U 128 " (cutoff:3.500A) Processing helix chain 'V' and resid 31 through 43 Processing helix chain 'V' and resid 59 through 64 Processing helix chain 'V' and resid 69 through 88 Processing helix chain 'V' and resid 126 through 134 removed outlier: 4.407A pdb=" N LEU V 131 " --> pdb=" O TYR V 127 " (cutoff:3.500A) removed outlier: 5.722A pdb=" N GLU V 132 " --> pdb=" O PRO V 128 " (cutoff:3.500A) Processing helix chain 'W' and resid 31 through 43 Processing helix chain 'W' and resid 59 through 64 Processing helix chain 'W' and resid 69 through 88 Processing helix chain 'W' and resid 126 through 134 removed outlier: 4.408A pdb=" N LEU W 131 " --> pdb=" O TYR W 127 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N GLU W 132 " --> pdb=" O PRO W 128 " (cutoff:3.500A) Processing helix chain 'X' and resid 31 through 43 Processing helix chain 'X' and resid 59 through 64 Processing helix chain 'X' and resid 69 through 88 Processing helix chain 'X' and resid 126 through 134 removed outlier: 4.408A pdb=" N LEU X 131 " --> pdb=" O TYR X 127 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N GLU X 132 " --> pdb=" O PRO X 128 " (cutoff:3.500A) Processing helix chain 'Y' and resid 22 through 26 Processing helix chain 'Y' and resid 74 through 87 removed outlier: 3.506A pdb=" N ALA Y 83 " --> pdb=" O TRP Y 79 " (cutoff:3.500A) Processing helix chain 'Z' and resid 22 through 26 Processing helix chain 'Z' and resid 74 through 87 removed outlier: 3.506A pdb=" N ALA Z 83 " --> pdb=" O TRP Z 79 " (cutoff:3.500A) Processing helix chain 'a' and resid 22 through 26 Processing helix chain 'a' and resid 74 through 87 removed outlier: 3.507A pdb=" N ALA a 83 " --> pdb=" O TRP a 79 " (cutoff:3.500A) Processing helix chain 'b' and resid 22 through 26 Processing helix chain 'b' and resid 74 through 87 removed outlier: 3.506A pdb=" N ALA b 83 " --> pdb=" O TRP b 79 " (cutoff:3.500A) Processing helix chain 'c' and resid 22 through 26 Processing helix chain 'c' and resid 74 through 87 removed outlier: 3.506A pdb=" N ALA c 83 " --> pdb=" O TRP c 79 " (cutoff:3.500A) Processing helix chain 'd' and resid 22 through 26 Processing helix chain 'd' and resid 74 through 87 removed outlier: 3.506A pdb=" N ALA d 83 " --> pdb=" O TRP d 79 " (cutoff:3.500A) Processing helix chain 'e' and resid 58 through 66 removed outlier: 4.216A pdb=" N THR e 64 " --> pdb=" O LEU e 60 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TYR e 65 " --> pdb=" O ASP e 61 " (cutoff:3.500A) Processing helix chain 'e' and resid 104 through 115 Processing helix chain 'e' and resid 141 through 153 removed outlier: 3.993A pdb=" N LEU e 145 " --> pdb=" O ASN e 141 " (cutoff:3.500A) Processing helix chain 'e' and resid 165 through 169 Processing helix chain 'e' and resid 171 through 190 Processing helix chain 'e' and resid 212 through 221 Processing helix chain 'e' and resid 224 through 229 Processing helix chain 'e' and resid 247 through 251 Processing helix chain 'e' and resid 261 through 274 Processing helix chain 'e' and resid 279 through 287 Processing helix chain 'e' and resid 322 through 360 removed outlier: 3.887A pdb=" N SER e 355 " --> pdb=" O LYS e 351 " (cutoff:3.500A) Processing helix chain 'e' and resid 363 through 379 removed outlier: 3.600A pdb=" N LYS e 367 " --> pdb=" O ASP e 363 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLU e 379 " --> pdb=" O ASP e 375 " (cutoff:3.500A) Processing helix chain 'e' and resid 380 through 381 No H-bonds generated for 'chain 'e' and resid 380 through 381' Processing helix chain 'e' and resid 382 through 385 Processing helix chain 'e' and resid 386 through 405 removed outlier: 4.134A pdb=" N ASP e 405 " --> pdb=" O ILE e 401 " (cutoff:3.500A) Processing helix chain 'e' and resid 410 through 418 removed outlier: 5.289A pdb=" N ILE e 416 " --> pdb=" O ASN e 412 " (cutoff:3.500A) Processing helix chain 'e' and resid 420 through 427 removed outlier: 3.741A pdb=" N LYS e 427 " --> pdb=" O ALA e 423 " (cutoff:3.500A) Processing helix chain 'e' and resid 431 through 435 Processing helix chain 'e' and resid 448 through 462 Processing helix chain 'e' and resid 477 through 485 removed outlier: 3.858A pdb=" N GLU e 482 " --> pdb=" O LEU e 478 " (cutoff:3.500A) Proline residue: e 483 - end of helix Processing helix chain 'e' and resid 486 through 497 Processing helix chain 'e' and resid 505 through 520 Processing helix chain 'e' and resid 542 through 551 removed outlier: 4.369A pdb=" N SER e 548 " --> pdb=" O GLU e 544 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N MET e 549 " --> pdb=" O GLU e 545 " (cutoff:3.500A) Processing helix chain 'e' and resid 586 through 604 Processing helix chain 'e' and resid 605 through 608 Processing helix chain 'e' and resid 613 through 634 removed outlier: 4.312A pdb=" N ARG e 619 " --> pdb=" O ASN e 615 " (cutoff:3.500A) Processing helix chain 'e' and resid 641 through 644 Processing helix chain 'e' and resid 657 through 664 Processing helix chain 'f' and resid 58 through 66 removed outlier: 4.216A pdb=" N THR f 64 " --> pdb=" O LEU f 60 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TYR f 65 " --> pdb=" O ASP f 61 " (cutoff:3.500A) Processing helix chain 'f' and resid 104 through 115 Processing helix chain 'f' and resid 141 through 153 removed outlier: 3.993A pdb=" N LEU f 145 " --> pdb=" O ASN f 141 " (cutoff:3.500A) Processing helix chain 'f' and resid 165 through 169 Processing helix chain 'f' and resid 171 through 190 Processing helix chain 'f' and resid 212 through 221 Processing helix chain 'f' and resid 224 through 229 Processing helix chain 'f' and resid 247 through 251 Processing helix chain 'f' and resid 261 through 274 Processing helix chain 'f' and resid 279 through 287 Processing helix chain 'f' and resid 322 through 360 removed outlier: 3.887A pdb=" N SER f 355 " --> pdb=" O LYS f 351 " (cutoff:3.500A) Processing helix chain 'f' and resid 363 through 379 removed outlier: 3.600A pdb=" N LYS f 367 " --> pdb=" O ASP f 363 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLU f 379 " --> pdb=" O ASP f 375 " (cutoff:3.500A) Processing helix chain 'f' and resid 380 through 381 No H-bonds generated for 'chain 'f' and resid 380 through 381' Processing helix chain 'f' and resid 382 through 385 Processing helix chain 'f' and resid 386 through 405 removed outlier: 4.135A pdb=" N ASP f 405 " --> pdb=" O ILE f 401 " (cutoff:3.500A) Processing helix chain 'f' and resid 410 through 418 removed outlier: 5.288A pdb=" N ILE f 416 " --> pdb=" O ASN f 412 " (cutoff:3.500A) Processing helix chain 'f' and resid 420 through 427 removed outlier: 3.743A pdb=" N LYS f 427 " --> pdb=" O ALA f 423 " (cutoff:3.500A) Processing helix chain 'f' and resid 431 through 435 Processing helix chain 'f' and resid 448 through 462 Processing helix chain 'f' and resid 477 through 485 removed outlier: 3.856A pdb=" N GLU f 482 " --> pdb=" O LEU f 478 " (cutoff:3.500A) Proline residue: f 483 - end of helix Processing helix chain 'f' and resid 486 through 497 Processing helix chain 'f' and resid 505 through 520 Processing helix chain 'f' and resid 542 through 551 removed outlier: 4.369A pdb=" N SER f 548 " --> pdb=" O GLU f 544 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N MET f 549 " --> pdb=" O GLU f 545 " (cutoff:3.500A) Processing helix chain 'f' and resid 586 through 604 Processing helix chain 'f' and resid 605 through 608 Processing helix chain 'f' and resid 613 through 634 removed outlier: 4.313A pdb=" N ARG f 619 " --> pdb=" O ASN f 615 " (cutoff:3.500A) Processing helix chain 'f' and resid 641 through 644 Processing helix chain 'f' and resid 657 through 664 Processing helix chain 'g' and resid 58 through 66 removed outlier: 4.216A pdb=" N THR g 64 " --> pdb=" O LEU g 60 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N TYR g 65 " --> pdb=" O ASP g 61 " (cutoff:3.500A) Processing helix chain 'g' and resid 104 through 115 Processing helix chain 'g' and resid 141 through 153 removed outlier: 3.994A pdb=" N LEU g 145 " --> pdb=" O ASN g 141 " (cutoff:3.500A) Processing helix chain 'g' and resid 165 through 169 Processing helix chain 'g' and resid 171 through 190 Processing helix chain 'g' and resid 212 through 221 Processing helix chain 'g' and resid 224 through 229 Processing helix chain 'g' and resid 247 through 251 Processing helix chain 'g' and resid 261 through 274 Processing helix chain 'g' and resid 279 through 287 Processing helix chain 'g' and resid 322 through 360 removed outlier: 3.886A pdb=" N SER g 355 " --> pdb=" O LYS g 351 " (cutoff:3.500A) Processing helix chain 'g' and resid 363 through 379 removed outlier: 3.601A pdb=" N LYS g 367 " --> pdb=" O ASP g 363 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLU g 379 " --> pdb=" O ASP g 375 " (cutoff:3.500A) Processing helix chain 'g' and resid 380 through 381 No H-bonds generated for 'chain 'g' and resid 380 through 381' Processing helix chain 'g' and resid 382 through 385 Processing helix chain 'g' and resid 386 through 405 removed outlier: 4.136A pdb=" N ASP g 405 " --> pdb=" O ILE g 401 " (cutoff:3.500A) Processing helix chain 'g' and resid 410 through 418 removed outlier: 5.290A pdb=" N ILE g 416 " --> pdb=" O ASN g 412 " (cutoff:3.500A) Processing helix chain 'g' and resid 420 through 427 removed outlier: 3.741A pdb=" N LYS g 427 " --> pdb=" O ALA g 423 " (cutoff:3.500A) Processing helix chain 'g' and resid 431 through 435 Processing helix chain 'g' and resid 448 through 462 Processing helix chain 'g' and resid 477 through 485 removed outlier: 3.857A pdb=" N GLU g 482 " --> pdb=" O LEU g 478 " (cutoff:3.500A) Proline residue: g 483 - end of helix Processing helix chain 'g' and resid 486 through 497 Processing helix chain 'g' and resid 505 through 520 Processing helix chain 'g' and resid 542 through 551 removed outlier: 4.370A pdb=" N SER g 548 " --> pdb=" O GLU g 544 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N MET g 549 " --> pdb=" O GLU g 545 " (cutoff:3.500A) Processing helix chain 'g' and resid 586 through 604 Processing helix chain 'g' and resid 605 through 608 Processing helix chain 'g' and resid 613 through 634 removed outlier: 4.314A pdb=" N ARG g 619 " --> pdb=" O ASN g 615 " (cutoff:3.500A) Processing helix chain 'g' and resid 641 through 644 Processing helix chain 'g' and resid 657 through 664 Processing helix chain 'h' and resid 58 through 66 removed outlier: 4.214A pdb=" N THR h 64 " --> pdb=" O LEU h 60 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N TYR h 65 " --> pdb=" O ASP h 61 " (cutoff:3.500A) Processing helix chain 'h' and resid 104 through 115 Processing helix chain 'h' and resid 141 through 153 removed outlier: 3.993A pdb=" N LEU h 145 " --> pdb=" O ASN h 141 " (cutoff:3.500A) Processing helix chain 'h' and resid 165 through 169 Processing helix chain 'h' and resid 171 through 190 Processing helix chain 'h' and resid 212 through 221 Processing helix chain 'h' and resid 224 through 229 Processing helix chain 'h' and resid 247 through 251 Processing helix chain 'h' and resid 261 through 274 Processing helix chain 'h' and resid 279 through 287 Processing helix chain 'h' and resid 322 through 360 removed outlier: 3.886A pdb=" N SER h 355 " --> pdb=" O LYS h 351 " (cutoff:3.500A) Processing helix chain 'h' and resid 363 through 379 removed outlier: 3.600A pdb=" N LYS h 367 " --> pdb=" O ASP h 363 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLU h 379 " --> pdb=" O ASP h 375 " (cutoff:3.500A) Processing helix chain 'h' and resid 380 through 381 No H-bonds generated for 'chain 'h' and resid 380 through 381' Processing helix chain 'h' and resid 382 through 385 Processing helix chain 'h' and resid 386 through 405 removed outlier: 4.136A pdb=" N ASP h 405 " --> pdb=" O ILE h 401 " (cutoff:3.500A) Processing helix chain 'h' and resid 410 through 418 removed outlier: 5.290A pdb=" N ILE h 416 " --> pdb=" O ASN h 412 " (cutoff:3.500A) Processing helix chain 'h' and resid 420 through 427 removed outlier: 3.742A pdb=" N LYS h 427 " --> pdb=" O ALA h 423 " (cutoff:3.500A) Processing helix chain 'h' and resid 431 through 435 Processing helix chain 'h' and resid 448 through 462 Processing helix chain 'h' and resid 477 through 485 removed outlier: 3.857A pdb=" N GLU h 482 " --> pdb=" O LEU h 478 " (cutoff:3.500A) Proline residue: h 483 - end of helix Processing helix chain 'h' and resid 486 through 497 Processing helix chain 'h' and resid 505 through 520 Processing helix chain 'h' and resid 542 through 551 removed outlier: 4.369A pdb=" N SER h 548 " --> pdb=" O GLU h 544 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N MET h 549 " --> pdb=" O GLU h 545 " (cutoff:3.500A) Processing helix chain 'h' and resid 586 through 604 Processing helix chain 'h' and resid 605 through 608 Processing helix chain 'h' and resid 613 through 634 removed outlier: 4.313A pdb=" N ARG h 619 " --> pdb=" O ASN h 615 " (cutoff:3.500A) Processing helix chain 'h' and resid 641 through 644 Processing helix chain 'h' and resid 657 through 664 Processing helix chain 'i' and resid 58 through 66 removed outlier: 4.216A pdb=" N THR i 64 " --> pdb=" O LEU i 60 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TYR i 65 " --> pdb=" O ASP i 61 " (cutoff:3.500A) Processing helix chain 'i' and resid 104 through 115 Processing helix chain 'i' and resid 141 through 153 removed outlier: 3.993A pdb=" N LEU i 145 " --> pdb=" O ASN i 141 " (cutoff:3.500A) Processing helix chain 'i' and resid 165 through 169 Processing helix chain 'i' and resid 171 through 190 Processing helix chain 'i' and resid 212 through 221 Processing helix chain 'i' and resid 224 through 229 Processing helix chain 'i' and resid 247 through 251 Processing helix chain 'i' and resid 261 through 274 Processing helix chain 'i' and resid 279 through 287 Processing helix chain 'i' and resid 322 through 360 removed outlier: 3.888A pdb=" N SER i 355 " --> pdb=" O LYS i 351 " (cutoff:3.500A) Processing helix chain 'i' and resid 363 through 379 removed outlier: 3.602A pdb=" N LYS i 367 " --> pdb=" O ASP i 363 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLU i 379 " --> pdb=" O ASP i 375 " (cutoff:3.500A) Processing helix chain 'i' and resid 380 through 381 No H-bonds generated for 'chain 'i' and resid 380 through 381' Processing helix chain 'i' and resid 382 through 385 Processing helix chain 'i' and resid 386 through 405 removed outlier: 4.136A pdb=" N ASP i 405 " --> pdb=" O ILE i 401 " (cutoff:3.500A) Processing helix chain 'i' and resid 410 through 418 removed outlier: 5.289A pdb=" N ILE i 416 " --> pdb=" O ASN i 412 " (cutoff:3.500A) Processing helix chain 'i' and resid 420 through 427 removed outlier: 3.741A pdb=" N LYS i 427 " --> pdb=" O ALA i 423 " (cutoff:3.500A) Processing helix chain 'i' and resid 431 through 435 Processing helix chain 'i' and resid 448 through 462 Processing helix chain 'i' and resid 477 through 485 removed outlier: 3.858A pdb=" N GLU i 482 " --> pdb=" O LEU i 478 " (cutoff:3.500A) Proline residue: i 483 - end of helix Processing helix chain 'i' and resid 486 through 497 Processing helix chain 'i' and resid 505 through 520 Processing helix chain 'i' and resid 542 through 551 removed outlier: 4.369A pdb=" N SER i 548 " --> pdb=" O GLU i 544 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N MET i 549 " --> pdb=" O GLU i 545 " (cutoff:3.500A) Processing helix chain 'i' and resid 586 through 604 Processing helix chain 'i' and resid 605 through 608 Processing helix chain 'i' and resid 613 through 634 removed outlier: 4.313A pdb=" N ARG i 619 " --> pdb=" O ASN i 615 " (cutoff:3.500A) Processing helix chain 'i' and resid 641 through 644 Processing helix chain 'i' and resid 657 through 664 Processing helix chain 'j' and resid 58 through 66 removed outlier: 4.215A pdb=" N THR j 64 " --> pdb=" O LEU j 60 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TYR j 65 " --> pdb=" O ASP j 61 " (cutoff:3.500A) Processing helix chain 'j' and resid 104 through 115 Processing helix chain 'j' and resid 141 through 153 removed outlier: 3.993A pdb=" N LEU j 145 " --> pdb=" O ASN j 141 " (cutoff:3.500A) Processing helix chain 'j' and resid 165 through 169 Processing helix chain 'j' and resid 171 through 190 Processing helix chain 'j' and resid 212 through 221 Processing helix chain 'j' and resid 224 through 229 Processing helix chain 'j' and resid 247 through 251 Processing helix chain 'j' and resid 261 through 274 Processing helix chain 'j' and resid 279 through 287 Processing helix chain 'j' and resid 322 through 360 removed outlier: 3.888A pdb=" N SER j 355 " --> pdb=" O LYS j 351 " (cutoff:3.500A) Processing helix chain 'j' and resid 363 through 379 removed outlier: 3.601A pdb=" N LYS j 367 " --> pdb=" O ASP j 363 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLU j 379 " --> pdb=" O ASP j 375 " (cutoff:3.500A) Processing helix chain 'j' and resid 380 through 381 No H-bonds generated for 'chain 'j' and resid 380 through 381' Processing helix chain 'j' and resid 382 through 385 Processing helix chain 'j' and resid 386 through 405 removed outlier: 4.135A pdb=" N ASP j 405 " --> pdb=" O ILE j 401 " (cutoff:3.500A) Processing helix chain 'j' and resid 410 through 418 removed outlier: 5.289A pdb=" N ILE j 416 " --> pdb=" O ASN j 412 " (cutoff:3.500A) Processing helix chain 'j' and resid 420 through 427 removed outlier: 3.741A pdb=" N LYS j 427 " --> pdb=" O ALA j 423 " (cutoff:3.500A) Processing helix chain 'j' and resid 431 through 435 Processing helix chain 'j' and resid 448 through 462 Processing helix chain 'j' and resid 477 through 485 removed outlier: 3.858A pdb=" N GLU j 482 " --> pdb=" O LEU j 478 " (cutoff:3.500A) Proline residue: j 483 - end of helix Processing helix chain 'j' and resid 486 through 497 Processing helix chain 'j' and resid 505 through 520 Processing helix chain 'j' and resid 542 through 551 removed outlier: 4.368A pdb=" N SER j 548 " --> pdb=" O GLU j 544 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N MET j 549 " --> pdb=" O GLU j 545 " (cutoff:3.500A) Processing helix chain 'j' and resid 586 through 604 Processing helix chain 'j' and resid 605 through 608 Processing helix chain 'j' and resid 613 through 634 removed outlier: 4.314A pdb=" N ARG j 619 " --> pdb=" O ASN j 615 " (cutoff:3.500A) Processing helix chain 'j' and resid 641 through 644 Processing helix chain 'j' and resid 657 through 664 Processing helix chain 'k' and resid 69 through 76 Processing helix chain 'l' and resid 69 through 76 Processing helix chain 'm' and resid 69 through 76 Processing helix chain 'n' and resid 69 through 76 Processing helix chain 'o' and resid 69 through 76 Processing helix chain 'p' and resid 69 through 76 3485 hydrogen bonds defined for protein. 9573 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: 40.50 Time building geometry restraints manager: 41.83 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.15 - 1.29: 23580 1.29 - 1.43: 34522 1.43 - 1.56: 79111 1.56 - 1.70: 247 1.70 - 1.84: 564 Bond restraints: 138024 Sorted by residual: bond pdb=" C SER K 794 " pdb=" O SER K 794 " ideal model delta sigma weight residual 1.236 1.153 0.083 1.26e-02 6.30e+03 4.30e+01 bond pdb=" C SER H 794 " pdb=" O SER H 794 " ideal model delta sigma weight residual 1.236 1.154 0.082 1.26e-02 6.30e+03 4.24e+01 bond pdb=" C SER J 794 " pdb=" O SER J 794 " ideal model delta sigma weight residual 1.236 1.154 0.082 1.26e-02 6.30e+03 4.20e+01 bond pdb=" C SER L 794 " pdb=" O SER L 794 " ideal model delta sigma weight residual 1.236 1.155 0.081 1.26e-02 6.30e+03 4.14e+01 bond pdb=" C SER I 794 " pdb=" O SER I 794 " ideal model delta sigma weight residual 1.236 1.155 0.081 1.26e-02 6.30e+03 4.13e+01 ... (remaining 138019 not shown) Histogram of bond angle deviations from ideal: 95.61 - 103.73: 1793 103.73 - 111.86: 59380 111.86 - 119.99: 64934 119.99 - 128.12: 60229 128.12 - 136.25: 828 Bond angle restraints: 187164 Sorted by residual: angle pdb=" N PRO J1018 " pdb=" CA PRO J1018 " pdb=" CB PRO J1018 " ideal model delta sigma weight residual 103.25 114.76 -11.51 1.05e+00 9.07e-01 1.20e+02 angle pdb=" N PRO L1018 " pdb=" CA PRO L1018 " pdb=" CB PRO L1018 " ideal model delta sigma weight residual 103.25 114.71 -11.46 1.05e+00 9.07e-01 1.19e+02 angle pdb=" N PRO H1018 " pdb=" CA PRO H1018 " pdb=" CB PRO H1018 " ideal model delta sigma weight residual 103.25 114.67 -11.42 1.05e+00 9.07e-01 1.18e+02 angle pdb=" N PRO K1018 " pdb=" CA PRO K1018 " pdb=" CB PRO K1018 " ideal model delta sigma weight residual 103.25 114.66 -11.41 1.05e+00 9.07e-01 1.18e+02 angle pdb=" N PRO G1018 " pdb=" CA PRO G1018 " pdb=" CB PRO G1018 " ideal model delta sigma weight residual 103.25 114.63 -11.38 1.05e+00 9.07e-01 1.17e+02 ... (remaining 187159 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.25: 79377 17.25 - 34.50: 3008 34.50 - 51.75: 565 51.75 - 69.00: 234 69.00 - 86.25: 96 Dihedral angle restraints: 83280 sinusoidal: 33096 harmonic: 50184 Sorted by residual: dihedral pdb=" N PRO J1018 " pdb=" C PRO J1018 " pdb=" CA PRO J1018 " pdb=" CB PRO J1018 " ideal model delta harmonic sigma weight residual 115.10 128.20 -13.10 0 2.50e+00 1.60e-01 2.75e+01 dihedral pdb=" N PRO L1018 " pdb=" C PRO L1018 " pdb=" CA PRO L1018 " pdb=" CB PRO L1018 " ideal model delta harmonic sigma weight residual 115.10 128.17 -13.07 0 2.50e+00 1.60e-01 2.73e+01 dihedral pdb=" N PRO H1018 " pdb=" C PRO H1018 " pdb=" CA PRO H1018 " pdb=" CB PRO H1018 " ideal model delta harmonic sigma weight residual 115.10 128.09 -12.99 0 2.50e+00 1.60e-01 2.70e+01 ... (remaining 83277 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.174: 19970 0.174 - 0.347: 894 0.347 - 0.521: 52 0.521 - 0.694: 0 0.694 - 0.868: 6 Chirality restraints: 20922 Sorted by residual: chirality pdb=" CG LEU c 13 " pdb=" CB LEU c 13 " pdb=" CD1 LEU c 13 " pdb=" CD2 LEU c 13 " both_signs ideal model delta sigma weight residual False -2.59 -1.72 -0.87 2.00e-01 2.50e+01 1.88e+01 chirality pdb=" CG LEU Y 13 " pdb=" CB LEU Y 13 " pdb=" CD1 LEU Y 13 " pdb=" CD2 LEU Y 13 " both_signs ideal model delta sigma weight residual False -2.59 -1.72 -0.87 2.00e-01 2.50e+01 1.88e+01 chirality pdb=" CG LEU d 13 " pdb=" CB LEU d 13 " pdb=" CD1 LEU d 13 " pdb=" CD2 LEU d 13 " both_signs ideal model delta sigma weight residual False -2.59 -1.72 -0.87 2.00e-01 2.50e+01 1.88e+01 ... (remaining 20919 not shown) Planarity restraints: 24330 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP I 795 " -0.069 2.00e-02 2.50e+03 6.02e-02 9.07e+01 pdb=" CG TRP I 795 " 0.128 2.00e-02 2.50e+03 pdb=" CD1 TRP I 795 " -0.006 2.00e-02 2.50e+03 pdb=" CD2 TRP I 795 " 0.050 2.00e-02 2.50e+03 pdb=" NE1 TRP I 795 " -0.081 2.00e-02 2.50e+03 pdb=" CE2 TRP I 795 " -0.017 2.00e-02 2.50e+03 pdb=" CE3 TRP I 795 " -0.020 2.00e-02 2.50e+03 pdb=" CZ2 TRP I 795 " 0.064 2.00e-02 2.50e+03 pdb=" CZ3 TRP I 795 " -0.022 2.00e-02 2.50e+03 pdb=" CH2 TRP I 795 " -0.028 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP G 795 " 0.069 2.00e-02 2.50e+03 6.02e-02 9.06e+01 pdb=" CG TRP G 795 " -0.128 2.00e-02 2.50e+03 pdb=" CD1 TRP G 795 " 0.005 2.00e-02 2.50e+03 pdb=" CD2 TRP G 795 " -0.050 2.00e-02 2.50e+03 pdb=" NE1 TRP G 795 " 0.080 2.00e-02 2.50e+03 pdb=" CE2 TRP G 795 " 0.017 2.00e-02 2.50e+03 pdb=" CE3 TRP G 795 " 0.020 2.00e-02 2.50e+03 pdb=" CZ2 TRP G 795 " -0.064 2.00e-02 2.50e+03 pdb=" CZ3 TRP G 795 " 0.022 2.00e-02 2.50e+03 pdb=" CH2 TRP G 795 " 0.028 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP H 795 " 0.069 2.00e-02 2.50e+03 6.02e-02 9.05e+01 pdb=" CG TRP H 795 " -0.128 2.00e-02 2.50e+03 pdb=" CD1 TRP H 795 " 0.006 2.00e-02 2.50e+03 pdb=" CD2 TRP H 795 " -0.049 2.00e-02 2.50e+03 pdb=" NE1 TRP H 795 " 0.080 2.00e-02 2.50e+03 pdb=" CE2 TRP H 795 " 0.018 2.00e-02 2.50e+03 pdb=" CE3 TRP H 795 " 0.020 2.00e-02 2.50e+03 pdb=" CZ2 TRP H 795 " -0.064 2.00e-02 2.50e+03 pdb=" CZ3 TRP H 795 " 0.022 2.00e-02 2.50e+03 pdb=" CH2 TRP H 795 " 0.028 2.00e-02 2.50e+03 ... (remaining 24327 not shown) Histogram of nonbonded interaction distances: 1.46 - 2.15: 18 2.15 - 2.84: 40999 2.84 - 3.53: 168177 3.53 - 4.21: 312449 4.21 - 4.90: 526063 Nonbonded interactions: 1047706 Sorted by model distance: nonbonded pdb=" OE2 GLU M 165 " pdb=" OG SER R 54 " model vdw 1.464 2.440 nonbonded pdb=" OG SER N 54 " pdb=" OE2 GLU P 165 " model vdw 1.465 2.440 nonbonded pdb=" OG SER P 54 " pdb=" OE2 GLU Q 165 " model vdw 1.473 2.440 nonbonded pdb=" OG SER M 54 " pdb=" OE2 GLU O 165 " model vdw 1.473 2.440 nonbonded pdb=" OG SER Q 54 " pdb=" OE2 GLU R 165 " model vdw 1.478 2.440 ... (remaining 1047701 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 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' } ncs_group { reference = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' } ncs_group { reference = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' } ncs_group { reference = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' } ncs_group { reference = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' } ncs_group { reference = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' } ncs_group { reference = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.010 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.110 Extract box with map and model: 17.580 Check model and map are aligned: 1.410 Set scattering table: 0.890 Process input model: 248.880 Find NCS groups from input model: 6.800 Set up NCS constraints: 1.670 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:10.630 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 291.020 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7810 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 : 0.014 0.165 138024 Z= 0.916 Angle : 1.517 18.391 187164 Z= 0.983 Chirality : 0.084 0.868 20922 Planarity : 0.010 0.073 24330 Dihedral : 10.851 86.254 50844 Min Nonbonded Distance : 1.464 Molprobity Statistics. All-atom Clashscore : 3.56 Ramachandran Plot: Outliers : 0.11 % Allowed : 2.56 % Favored : 97.33 % Rotamer: Outliers : 0.01 % Allowed : 1.48 % Favored : 98.51 % Cbeta Deviations : 0.07 % Peptide Plane: Cis-proline : 0.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.08 (0.06), residues: 17046 helix: 0.01 (0.07), residues: 4722 sheet: 1.15 (0.09), residues: 3030 loop : -0.44 (0.06), residues: 9294 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.129 0.007 TRP L 795 HIS 0.012 0.003 HIS Z 11 PHE 0.063 0.005 PHE K 508 TYR 0.045 0.006 TYR F 44 ARG 0.030 0.001 ARG K 792 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34092 Ramachandran restraints generated. 17046 Oldfield, 0 Emsley, 17046 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34092 Ramachandran restraints generated. 17046 Oldfield, 0 Emsley, 17046 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3142 residues out of total 15354 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 3141 time to evaluate : 11.241 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 300 LYS cc_start: 0.6479 (mttt) cc_final: 0.6012 (tttp) REVERT: B 300 LYS cc_start: 0.7175 (mttt) cc_final: 0.5965 (tptp) REVERT: C 132 ASN cc_start: 0.6372 (m-40) cc_final: 0.6081 (p0) REVERT: D 300 LYS cc_start: 0.6472 (mttt) cc_final: 0.6008 (tttp) REVERT: D 388 GLU cc_start: 0.7322 (tt0) cc_final: 0.7117 (tt0) REVERT: E 300 LYS cc_start: 0.7179 (mttt) cc_final: 0.5979 (tptp) REVERT: F 132 ASN cc_start: 0.6366 (m-40) cc_final: 0.6074 (p0) REVERT: G 185 LYS cc_start: 0.7084 (mttt) cc_final: 0.6844 (mtpt) REVERT: H 86 GLU cc_start: 0.7011 (pm20) cc_final: 0.6323 (tp30) REVERT: H 500 MET cc_start: 0.8273 (mmm) cc_final: 0.7800 (mmt) REVERT: H 770 GLN cc_start: 0.7021 (mt0) cc_final: 0.6724 (mt0) REVERT: H 875 ASP cc_start: 0.6179 (p0) cc_final: 0.5784 (m-30) REVERT: I 89 ASP cc_start: 0.6699 (p0) cc_final: 0.6122 (p0) REVERT: I 770 GLN cc_start: 0.7232 (mt0) cc_final: 0.6744 (mt0) REVERT: J 185 LYS cc_start: 0.7081 (mttt) cc_final: 0.6841 (mtpt) REVERT: K 86 GLU cc_start: 0.7008 (pm20) cc_final: 0.6329 (tp30) REVERT: K 500 MET cc_start: 0.8276 (mmm) cc_final: 0.7806 (mmt) REVERT: K 770 GLN cc_start: 0.7026 (mt0) cc_final: 0.6718 (mt0) REVERT: K 875 ASP cc_start: 0.6190 (p0) cc_final: 0.5773 (m-30) REVERT: L 89 ASP cc_start: 0.6696 (p0) cc_final: 0.6119 (p0) REVERT: L 770 GLN cc_start: 0.7226 (mt0) cc_final: 0.6738 (mt0) REVERT: U 37 LYS cc_start: 0.8738 (mmtt) cc_final: 0.8357 (mmtm) REVERT: U 95 LYS cc_start: 0.7456 (tttt) cc_final: 0.7232 (tttm) REVERT: X 37 LYS cc_start: 0.8739 (mmtt) cc_final: 0.8359 (mmtm) REVERT: X 95 LYS cc_start: 0.7462 (tttt) cc_final: 0.7237 (tttm) REVERT: Y 81 ARG cc_start: 0.8214 (mtm-85) cc_final: 0.7963 (mtt180) REVERT: Z 72 VAL cc_start: 0.8195 (m) cc_final: 0.7978 (t) REVERT: a 72 VAL cc_start: 0.8213 (m) cc_final: 0.7952 (t) REVERT: b 81 ARG cc_start: 0.8214 (mtm-85) cc_final: 0.7970 (mtt180) REVERT: c 72 VAL cc_start: 0.8189 (m) cc_final: 0.7976 (t) REVERT: d 72 VAL cc_start: 0.8215 (m) cc_final: 0.7956 (t) REVERT: e 111 MET cc_start: 0.9048 (mmm) cc_final: 0.8640 (mmp) REVERT: e 191 ASP cc_start: 0.7445 (p0) cc_final: 0.7215 (p0) REVERT: e 549 MET cc_start: 0.8509 (mtp) cc_final: 0.8219 (mtm) REVERT: f 111 MET cc_start: 0.9111 (mmm) cc_final: 0.8852 (mmp) REVERT: f 689 MET cc_start: 0.8402 (mmm) cc_final: 0.8151 (mmm) REVERT: h 111 MET cc_start: 0.9047 (mmm) cc_final: 0.8641 (mmp) REVERT: h 549 MET cc_start: 0.8509 (mtp) cc_final: 0.8221 (mtm) REVERT: i 111 MET cc_start: 0.9120 (mmm) cc_final: 0.8846 (mmp) REVERT: i 689 MET cc_start: 0.8395 (mmm) cc_final: 0.8156 (mmm) REVERT: k 102 THR cc_start: 0.8579 (m) cc_final: 0.8345 (m) REVERT: l 84 GLU cc_start: 0.7960 (tt0) cc_final: 0.7633 (tm-30) REVERT: l 130 MET cc_start: 0.8413 (ttm) cc_final: 0.8173 (ttp) REVERT: n 102 THR cc_start: 0.8580 (m) cc_final: 0.8352 (m) REVERT: o 84 GLU cc_start: 0.7996 (tt0) cc_final: 0.7683 (tm-30) REVERT: o 130 MET cc_start: 0.8420 (ttm) cc_final: 0.8170 (ttp) outliers start: 1 outliers final: 4 residues processed: 3142 average time/residue: 1.9356 time to fit residues: 8670.6357 Evaluate side-chains 1571 residues out of total 15354 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 1567 time to evaluate : 11.255 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 254 ASP Chi-restraints excluded: chain B residue 254 ASP Chi-restraints excluded: chain D residue 254 ASP Chi-restraints excluded: chain E residue 254 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1698 random chunks: chunk 1433 optimal weight: 6.9990 chunk 1287 optimal weight: 5.9990 chunk 714 optimal weight: 10.0000 chunk 439 optimal weight: 2.9990 chunk 868 optimal weight: 2.9990 chunk 687 optimal weight: 0.3980 chunk 1330 optimal weight: 20.0000 chunk 515 optimal weight: 6.9990 chunk 809 optimal weight: 1.9990 chunk 990 optimal weight: 7.9990 chunk 1541 optimal weight: 2.9990 overall best weight: 2.2788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 132 ASN A 348 ASN A 513 ASN B 225 GLN B 346 ASN B 513 ASN ** C 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 132 ASN C 513 ASN D 132 ASN D 348 ASN D 439 HIS D 513 ASN E 225 GLN E 346 ASN E 513 ASN ** F 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 132 ASN F 513 ASN G 139 HIS G 172 GLN G 228 ASN G 667 GLN G 685 GLN ** G 698 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 776 HIS G 915 ASN H 139 HIS H 172 GLN H 228 ASN H 667 GLN H 776 HIS ** H 905 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 139 HIS I 172 GLN I 915 ASN J 139 HIS J 172 GLN J 228 ASN J 667 GLN J 685 GLN ** J 698 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 776 HIS J 915 ASN K 139 HIS K 172 GLN K 228 ASN K 667 GLN K 776 HIS ** K 905 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 139 HIS L 172 GLN L 915 ASN M 92 ASN M 227 GLN N 92 ASN O 92 ASN P 92 ASN P 227 GLN Q 92 ASN R 227 GLN Y 110 ASN Y 127 GLN Z 29 GLN Z 110 ASN Z 127 GLN a 29 GLN a 104 GLN a 110 ASN a 127 GLN b 29 GLN b 110 ASN b 127 GLN c 29 GLN c 110 ASN c 127 GLN d 29 GLN d 104 GLN d 110 ASN d 127 GLN e 659 GLN f 550 ASN h 659 GLN i 550 ASN k 53 GLN k 114 GLN k 140 GLN k 141 ASN l 114 GLN l 141 ASN m 53 GLN m 73 GLN m 141 ASN n 53 GLN n 114 GLN n 140 GLN n 141 ASN o 141 ASN p 53 GLN p 73 GLN p 141 ASN Total number of N/Q/H flips: 95 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7903 moved from start: 0.2462 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 138024 Z= 0.234 Angle : 0.635 9.082 187164 Z= 0.353 Chirality : 0.046 0.184 20922 Planarity : 0.005 0.051 24330 Dihedral : 5.368 105.988 18272 Min Nonbonded Distance : 2.142 Molprobity Statistics. All-atom Clashscore : 3.71 Ramachandran Plot: Outliers : 0.12 % Allowed : 2.35 % Favored : 97.53 % Rotamer: Outliers : 3.00 % Allowed : 9.61 % Favored : 87.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.20 (0.06), residues: 17046 helix: 1.18 (0.07), residues: 4770 sheet: 0.90 (0.09), residues: 3408 loop : -0.76 (0.06), residues: 8868 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP I 795 HIS 0.010 0.002 HIS J 827 PHE 0.026 0.002 PHE V 8 TYR 0.036 0.002 TYR A 59 ARG 0.007 0.001 ARG O 176 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34092 Ramachandran restraints generated. 17046 Oldfield, 0 Emsley, 17046 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34092 Ramachandran restraints generated. 17046 Oldfield, 0 Emsley, 17046 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2217 residues out of total 15354 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 440 poor density : 1777 time to evaluate : 11.495 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 300 LYS cc_start: 0.6752 (mttt) cc_final: 0.5872 (tptp) REVERT: A 395 GLU cc_start: 0.8709 (OUTLIER) cc_final: 0.8141 (mp0) REVERT: A 525 TYR cc_start: 0.7271 (OUTLIER) cc_final: 0.6830 (m-80) REVERT: B 188 ARG cc_start: 0.5870 (ptt-90) cc_final: 0.5109 (ptt-90) REVERT: B 230 ILE cc_start: 0.7690 (OUTLIER) cc_final: 0.7319 (mt) REVERT: B 300 LYS cc_start: 0.6839 (mttt) cc_final: 0.5767 (tppt) REVERT: B 373 ASP cc_start: 0.7398 (t0) cc_final: 0.7181 (t0) REVERT: B 532 ILE cc_start: 0.7539 (mm) cc_final: 0.7303 (mt) REVERT: C 188 ARG cc_start: 0.5804 (ptt-90) cc_final: 0.4945 (ptt180) REVERT: C 239 ARG cc_start: 0.7456 (OUTLIER) cc_final: 0.6876 (mmp80) REVERT: C 363 ARG cc_start: 0.6894 (mtt180) cc_final: 0.6656 (mtt180) REVERT: C 365 GLU cc_start: 0.7220 (OUTLIER) cc_final: 0.6765 (mm-30) REVERT: C 373 ASP cc_start: 0.7402 (t0) cc_final: 0.7173 (t0) REVERT: C 504 ASP cc_start: 0.7820 (m-30) cc_final: 0.7619 (m-30) REVERT: D 300 LYS cc_start: 0.6749 (mttt) cc_final: 0.5870 (tptp) REVERT: D 395 GLU cc_start: 0.8710 (OUTLIER) cc_final: 0.8148 (mp0) REVERT: D 525 TYR cc_start: 0.7270 (OUTLIER) cc_final: 0.6834 (m-80) REVERT: E 188 ARG cc_start: 0.5896 (ptt-90) cc_final: 0.5126 (ptt-90) REVERT: E 230 ILE cc_start: 0.7715 (OUTLIER) cc_final: 0.7341 (mt) REVERT: E 300 LYS cc_start: 0.6836 (mttt) cc_final: 0.5771 (tppt) REVERT: E 373 ASP cc_start: 0.7396 (t0) cc_final: 0.7185 (t0) REVERT: E 532 ILE cc_start: 0.7544 (mm) cc_final: 0.7306 (mt) REVERT: F 188 ARG cc_start: 0.5806 (ptt-90) cc_final: 0.4944 (ptt180) REVERT: F 239 ARG cc_start: 0.7460 (OUTLIER) cc_final: 0.6877 (mmp80) REVERT: F 363 ARG cc_start: 0.6898 (mtt180) cc_final: 0.6661 (mtt180) REVERT: F 365 GLU cc_start: 0.7237 (OUTLIER) cc_final: 0.6781 (mm-30) REVERT: F 373 ASP cc_start: 0.7404 (t0) cc_final: 0.7174 (t0) REVERT: F 504 ASP cc_start: 0.7814 (m-30) cc_final: 0.7614 (m-30) REVERT: G 78 ASP cc_start: 0.7208 (t0) cc_final: 0.6730 (t0) REVERT: G 80 THR cc_start: 0.7889 (OUTLIER) cc_final: 0.7634 (p) REVERT: G 185 LYS cc_start: 0.7427 (mttt) cc_final: 0.7225 (mtpt) REVERT: G 223 GLU cc_start: 0.7649 (OUTLIER) cc_final: 0.7029 (mp0) REVERT: G 257 GLU cc_start: 0.8005 (mp0) cc_final: 0.7648 (mp0) REVERT: G 267 ILE cc_start: 0.8803 (OUTLIER) cc_final: 0.8585 (pt) REVERT: G 461 MET cc_start: 0.8263 (mmt) cc_final: 0.7939 (mmt) REVERT: G 591 GLU cc_start: 0.7934 (OUTLIER) cc_final: 0.7429 (pm20) REVERT: G 819 ARG cc_start: 0.8176 (OUTLIER) cc_final: 0.7814 (ttp-170) REVERT: H 80 THR cc_start: 0.8337 (m) cc_final: 0.8133 (p) REVERT: H 84 ASP cc_start: 0.7778 (p0) cc_final: 0.7551 (p0) REVERT: H 86 GLU cc_start: 0.6867 (pm20) cc_final: 0.6493 (tp30) REVERT: H 267 ILE cc_start: 0.8399 (mm) cc_final: 0.8085 (tt) REVERT: H 500 MET cc_start: 0.8240 (mmm) cc_final: 0.7896 (mmm) REVERT: H 670 GLU cc_start: 0.7469 (OUTLIER) cc_final: 0.7089 (mp0) REVERT: H 770 GLN cc_start: 0.7184 (mt0) cc_final: 0.6966 (mt0) REVERT: H 819 ARG cc_start: 0.8207 (OUTLIER) cc_final: 0.7965 (ttp-170) REVERT: I 63 GLU cc_start: 0.7771 (mm-30) cc_final: 0.7454 (mm-30) REVERT: I 80 THR cc_start: 0.8220 (OUTLIER) cc_final: 0.7895 (p) REVERT: I 86 GLU cc_start: 0.7089 (pm20) cc_final: 0.6481 (tp30) REVERT: I 89 ASP cc_start: 0.6527 (p0) cc_final: 0.6235 (m-30) REVERT: I 145 GLN cc_start: 0.8230 (OUTLIER) cc_final: 0.7844 (mt0) REVERT: I 267 ILE cc_start: 0.9163 (OUTLIER) cc_final: 0.8805 (pt) REVERT: I 308 LYS cc_start: 0.8035 (mtpt) cc_final: 0.7574 (ttmm) REVERT: I 416 THR cc_start: 0.8844 (OUTLIER) cc_final: 0.8465 (p) REVERT: I 673 GLU cc_start: 0.7210 (OUTLIER) cc_final: 0.6981 (pt0) REVERT: I 676 ASP cc_start: 0.7597 (p0) cc_final: 0.7378 (p0) REVERT: I 764 GLU cc_start: 0.8027 (OUTLIER) cc_final: 0.7197 (tt0) REVERT: I 819 ARG cc_start: 0.8134 (OUTLIER) cc_final: 0.7793 (ttm110) REVERT: J 78 ASP cc_start: 0.7216 (t0) cc_final: 0.6726 (t0) REVERT: J 80 THR cc_start: 0.7891 (OUTLIER) cc_final: 0.7601 (p) REVERT: J 223 GLU cc_start: 0.7650 (OUTLIER) cc_final: 0.7029 (mp0) REVERT: J 257 GLU cc_start: 0.8009 (mp0) cc_final: 0.7651 (mp0) REVERT: J 267 ILE cc_start: 0.8800 (OUTLIER) cc_final: 0.8583 (pt) REVERT: J 461 MET cc_start: 0.8263 (mmt) cc_final: 0.7938 (mmt) REVERT: J 591 GLU cc_start: 0.7932 (OUTLIER) cc_final: 0.7429 (pm20) REVERT: J 819 ARG cc_start: 0.8179 (OUTLIER) cc_final: 0.7816 (ttp-170) REVERT: K 80 THR cc_start: 0.8340 (m) cc_final: 0.8133 (p) REVERT: K 84 ASP cc_start: 0.7776 (p0) cc_final: 0.7553 (p0) REVERT: K 86 GLU cc_start: 0.6882 (pm20) cc_final: 0.6501 (tp30) REVERT: K 267 ILE cc_start: 0.8399 (mm) cc_final: 0.8083 (tt) REVERT: K 500 MET cc_start: 0.8248 (mmm) cc_final: 0.7902 (mmm) REVERT: K 670 GLU cc_start: 0.7520 (OUTLIER) cc_final: 0.7151 (mp0) REVERT: K 770 GLN cc_start: 0.7168 (mt0) cc_final: 0.6954 (mt0) REVERT: K 819 ARG cc_start: 0.8207 (OUTLIER) cc_final: 0.7962 (ttp-170) REVERT: L 63 GLU cc_start: 0.7772 (mm-30) cc_final: 0.7458 (mm-30) REVERT: L 80 THR cc_start: 0.8212 (OUTLIER) cc_final: 0.7889 (p) REVERT: L 86 GLU cc_start: 0.7073 (pm20) cc_final: 0.6464 (tp30) REVERT: L 89 ASP cc_start: 0.6526 (p0) cc_final: 0.6235 (m-30) REVERT: L 145 GLN cc_start: 0.8230 (OUTLIER) cc_final: 0.7843 (mt0) REVERT: L 267 ILE cc_start: 0.9165 (OUTLIER) cc_final: 0.8807 (pt) REVERT: L 308 LYS cc_start: 0.8041 (mtpt) cc_final: 0.7583 (ttmm) REVERT: L 416 THR cc_start: 0.8842 (OUTLIER) cc_final: 0.8463 (p) REVERT: L 673 GLU cc_start: 0.7209 (OUTLIER) cc_final: 0.6983 (pt0) REVERT: L 676 ASP cc_start: 0.7597 (p0) cc_final: 0.7380 (p0) REVERT: L 764 GLU cc_start: 0.8025 (OUTLIER) cc_final: 0.7202 (tt0) REVERT: L 819 ARG cc_start: 0.8136 (OUTLIER) cc_final: 0.7792 (ttm110) REVERT: M 180 GLU cc_start: 0.8130 (OUTLIER) cc_final: 0.7348 (pm20) REVERT: N 24 GLU cc_start: 0.7393 (tp30) cc_final: 0.7151 (mm-30) REVERT: N 154 GLU cc_start: 0.8103 (OUTLIER) cc_final: 0.7475 (tt0) REVERT: O 154 GLU cc_start: 0.8122 (OUTLIER) cc_final: 0.7363 (tt0) REVERT: O 227 GLN cc_start: 0.6917 (OUTLIER) cc_final: 0.6707 (mt0) REVERT: P 180 GLU cc_start: 0.8132 (OUTLIER) cc_final: 0.7350 (pm20) REVERT: Q 154 GLU cc_start: 0.8147 (OUTLIER) cc_final: 0.7339 (tt0) REVERT: Q 227 GLN cc_start: 0.6922 (OUTLIER) cc_final: 0.6709 (mt0) REVERT: R 24 GLU cc_start: 0.7390 (tp30) cc_final: 0.7153 (mm-30) REVERT: R 154 GLU cc_start: 0.8101 (OUTLIER) cc_final: 0.7476 (tt0) REVERT: T 6 LYS cc_start: 0.8397 (mtpt) cc_final: 0.8197 (mtpp) REVERT: T 78 GLU cc_start: 0.8098 (OUTLIER) cc_final: 0.7760 (tm-30) REVERT: U 37 LYS cc_start: 0.8874 (mmtt) cc_final: 0.8562 (mmtm) REVERT: U 78 GLU cc_start: 0.8167 (OUTLIER) cc_final: 0.7712 (tm-30) REVERT: W 78 GLU cc_start: 0.8112 (OUTLIER) cc_final: 0.7778 (tm-30) REVERT: X 37 LYS cc_start: 0.8878 (mmtt) cc_final: 0.8560 (mmtm) REVERT: X 78 GLU cc_start: 0.8167 (OUTLIER) cc_final: 0.7714 (tm-30) REVERT: Y 60 LYS cc_start: 0.8241 (OUTLIER) cc_final: 0.7937 (tttm) REVERT: Y 87 PHE cc_start: 0.8670 (OUTLIER) cc_final: 0.7893 (m-10) REVERT: Z 37 ASP cc_start: 0.7398 (m-30) cc_final: 0.7097 (m-30) REVERT: Z 87 PHE cc_start: 0.8775 (OUTLIER) cc_final: 0.7059 (m-80) REVERT: a 15 GLU cc_start: 0.7988 (OUTLIER) cc_final: 0.7592 (mm-30) REVERT: a 118 LYS cc_start: 0.8533 (OUTLIER) cc_final: 0.8053 (tttp) REVERT: b 87 PHE cc_start: 0.8673 (OUTLIER) cc_final: 0.7900 (m-10) REVERT: c 37 ASP cc_start: 0.7398 (m-30) cc_final: 0.7098 (m-30) REVERT: c 87 PHE cc_start: 0.8776 (OUTLIER) cc_final: 0.7061 (m-80) REVERT: d 15 GLU cc_start: 0.7983 (OUTLIER) cc_final: 0.7594 (mm-30) REVERT: d 118 LYS cc_start: 0.8549 (OUTLIER) cc_final: 0.8084 (tttp) REVERT: e 12 GLU cc_start: 0.7671 (mm-30) cc_final: 0.7449 (mm-30) REVERT: e 14 ILE cc_start: 0.8517 (mt) cc_final: 0.8296 (pt) REVERT: e 90 ARG cc_start: 0.8115 (OUTLIER) cc_final: 0.7548 (ttp-170) REVERT: e 111 MET cc_start: 0.9044 (mmm) cc_final: 0.8751 (mmm) REVERT: e 184 MET cc_start: 0.7323 (mtp) cc_final: 0.7116 (mtt) REVERT: e 261 ASN cc_start: 0.7178 (OUTLIER) cc_final: 0.6812 (m110) REVERT: e 549 MET cc_start: 0.8758 (mtp) cc_final: 0.8285 (mtm) REVERT: f 184 MET cc_start: 0.7220 (OUTLIER) cc_final: 0.7012 (mtp) REVERT: g 245 GLN cc_start: 0.8614 (OUTLIER) cc_final: 0.8189 (tp40) REVERT: h 12 GLU cc_start: 0.7637 (mm-30) cc_final: 0.7420 (mm-30) REVERT: h 14 ILE cc_start: 0.8523 (mt) cc_final: 0.8311 (pt) REVERT: h 90 ARG cc_start: 0.8115 (OUTLIER) cc_final: 0.7554 (ttp-170) REVERT: h 111 MET cc_start: 0.9040 (mmm) cc_final: 0.8748 (mmm) REVERT: h 184 MET cc_start: 0.7321 (mtp) cc_final: 0.7117 (mtt) REVERT: h 261 ASN cc_start: 0.7180 (OUTLIER) cc_final: 0.6811 (m110) REVERT: h 549 MET cc_start: 0.8761 (mtp) cc_final: 0.8289 (mtm) REVERT: i 184 MET cc_start: 0.7232 (OUTLIER) cc_final: 0.7009 (mtp) REVERT: i 268 ASP cc_start: 0.7231 (t0) cc_final: 0.6854 (t0) REVERT: j 245 GLN cc_start: 0.8577 (OUTLIER) cc_final: 0.8232 (tp40) REVERT: k 13 GLU cc_start: 0.7612 (OUTLIER) cc_final: 0.7189 (mt-10) REVERT: l 13 GLU cc_start: 0.7556 (OUTLIER) cc_final: 0.7206 (mm-30) REVERT: l 84 GLU cc_start: 0.8052 (tt0) cc_final: 0.7788 (tm-30) REVERT: l 90 ILE cc_start: 0.8483 (OUTLIER) cc_final: 0.8281 (mp) REVERT: m 27 LEU cc_start: 0.8979 (mt) cc_final: 0.8743 (mt) REVERT: n 13 GLU cc_start: 0.7603 (OUTLIER) cc_final: 0.7183 (mt-10) REVERT: o 13 GLU cc_start: 0.7550 (OUTLIER) cc_final: 0.7185 (mm-30) REVERT: o 84 GLU cc_start: 0.8068 (tt0) cc_final: 0.7799 (tm-30) REVERT: o 90 ILE cc_start: 0.8478 (OUTLIER) cc_final: 0.8276 (mp) REVERT: o 130 MET cc_start: 0.8477 (ttm) cc_final: 0.8251 (ttp) REVERT: p 27 LEU cc_start: 0.8979 (mt) cc_final: 0.8740 (mt) outliers start: 440 outliers final: 121 residues processed: 2042 average time/residue: 1.9354 time to fit residues: 5662.2533 Evaluate side-chains 1635 residues out of total 15354 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 194 poor density : 1441 time to evaluate : 11.299 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 SER Chi-restraints excluded: chain A residue 110 ASP Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 395 GLU Chi-restraints excluded: chain A residue 503 MET Chi-restraints excluded: chain A residue 525 TYR Chi-restraints excluded: chain A residue 528 SER Chi-restraints excluded: chain A residue 535 GLN Chi-restraints excluded: chain B residue 230 ILE Chi-restraints excluded: chain B residue 368 LEU Chi-restraints excluded: chain B residue 380 GLN Chi-restraints excluded: chain B residue 528 SER Chi-restraints excluded: chain C residue 6 LYS Chi-restraints excluded: chain C residue 16 SER Chi-restraints excluded: chain C residue 123 ARG Chi-restraints excluded: chain C residue 239 ARG Chi-restraints excluded: chain C residue 365 GLU Chi-restraints excluded: chain C residue 528 SER Chi-restraints excluded: chain D residue 16 SER Chi-restraints excluded: chain D residue 110 ASP Chi-restraints excluded: chain D residue 368 LEU Chi-restraints excluded: chain D residue 395 GLU Chi-restraints excluded: chain D residue 503 MET Chi-restraints excluded: chain D residue 525 TYR Chi-restraints excluded: chain D residue 528 SER Chi-restraints excluded: chain D residue 535 GLN Chi-restraints excluded: chain E residue 230 ILE Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 380 GLN Chi-restraints excluded: chain E residue 528 SER Chi-restraints excluded: chain F residue 6 LYS Chi-restraints excluded: chain F residue 16 SER Chi-restraints excluded: chain F residue 123 ARG Chi-restraints excluded: chain F residue 239 ARG Chi-restraints excluded: chain F residue 365 GLU Chi-restraints excluded: chain F residue 528 SER Chi-restraints excluded: chain G residue 80 THR Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 188 THR Chi-restraints excluded: chain G residue 223 GLU Chi-restraints excluded: chain G residue 267 ILE Chi-restraints excluded: chain G residue 332 LYS Chi-restraints excluded: chain G residue 362 ASP Chi-restraints excluded: chain G residue 539 VAL Chi-restraints excluded: chain G residue 574 THR Chi-restraints excluded: chain G residue 591 GLU Chi-restraints excluded: chain G residue 615 SER Chi-restraints excluded: chain G residue 616 LEU Chi-restraints excluded: chain G residue 819 ARG Chi-restraints excluded: chain H residue 15 ASP Chi-restraints excluded: chain H residue 169 ASN Chi-restraints excluded: chain H residue 188 THR Chi-restraints excluded: chain H residue 345 ASP Chi-restraints excluded: chain H residue 360 THR Chi-restraints excluded: chain H residue 539 VAL Chi-restraints excluded: chain H residue 574 THR Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 670 GLU Chi-restraints excluded: chain H residue 819 ARG Chi-restraints excluded: chain H residue 851 VAL Chi-restraints excluded: chain H residue 905 ASN Chi-restraints excluded: chain I residue 80 THR Chi-restraints excluded: chain I residue 145 GLN Chi-restraints excluded: chain I residue 188 THR Chi-restraints excluded: chain I residue 267 ILE Chi-restraints excluded: chain I residue 360 THR Chi-restraints excluded: chain I residue 416 THR Chi-restraints excluded: chain I residue 539 VAL Chi-restraints excluded: chain I residue 574 THR Chi-restraints excluded: chain I residue 584 GLU Chi-restraints excluded: chain I residue 673 GLU Chi-restraints excluded: chain I residue 764 GLU Chi-restraints excluded: chain I residue 819 ARG Chi-restraints excluded: chain J residue 80 THR Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain J residue 188 THR Chi-restraints excluded: chain J residue 223 GLU Chi-restraints excluded: chain J residue 267 ILE Chi-restraints excluded: chain J residue 332 LYS Chi-restraints excluded: chain J residue 362 ASP Chi-restraints excluded: chain J residue 539 VAL Chi-restraints excluded: chain J residue 574 THR Chi-restraints excluded: chain J residue 591 GLU Chi-restraints excluded: chain J residue 615 SER Chi-restraints excluded: chain J residue 616 LEU Chi-restraints excluded: chain J residue 819 ARG Chi-restraints excluded: chain K residue 15 ASP Chi-restraints excluded: chain K residue 169 ASN Chi-restraints excluded: chain K residue 188 THR Chi-restraints excluded: chain K residue 345 ASP Chi-restraints excluded: chain K residue 360 THR Chi-restraints excluded: chain K residue 416 THR Chi-restraints excluded: chain K residue 539 VAL Chi-restraints excluded: chain K residue 574 THR Chi-restraints excluded: chain K residue 616 LEU Chi-restraints excluded: chain K residue 670 GLU Chi-restraints excluded: chain K residue 819 ARG Chi-restraints excluded: chain K residue 851 VAL Chi-restraints excluded: chain K residue 905 ASN Chi-restraints excluded: chain L residue 80 THR Chi-restraints excluded: chain L residue 145 GLN Chi-restraints excluded: chain L residue 188 THR Chi-restraints excluded: chain L residue 267 ILE Chi-restraints excluded: chain L residue 360 THR Chi-restraints excluded: chain L residue 416 THR Chi-restraints excluded: chain L residue 539 VAL Chi-restraints excluded: chain L residue 574 THR Chi-restraints excluded: chain L residue 584 GLU Chi-restraints excluded: chain L residue 673 GLU Chi-restraints excluded: chain L residue 764 GLU Chi-restraints excluded: chain L residue 819 ARG Chi-restraints excluded: chain M residue 47 GLU Chi-restraints excluded: chain M residue 85 VAL Chi-restraints excluded: chain M residue 171 ASP Chi-restraints excluded: chain M residue 180 GLU Chi-restraints excluded: chain N residue 85 VAL Chi-restraints excluded: chain N residue 154 GLU Chi-restraints excluded: chain O residue 154 GLU Chi-restraints excluded: chain O residue 171 ASP Chi-restraints excluded: chain O residue 209 ASN Chi-restraints excluded: chain O residue 218 GLU Chi-restraints excluded: chain O residue 227 GLN Chi-restraints excluded: chain P residue 47 GLU Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 171 ASP Chi-restraints excluded: chain P residue 180 GLU Chi-restraints excluded: chain Q residue 154 GLU Chi-restraints excluded: chain Q residue 171 ASP Chi-restraints excluded: chain Q residue 218 GLU Chi-restraints excluded: chain Q residue 227 GLN Chi-restraints excluded: chain R residue 85 VAL Chi-restraints excluded: chain R residue 154 GLU Chi-restraints excluded: chain S residue 7 ASP Chi-restraints excluded: chain S residue 66 SER Chi-restraints excluded: chain S residue 92 ASP Chi-restraints excluded: chain T residue 66 SER Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain U residue 66 SER Chi-restraints excluded: chain U residue 78 GLU Chi-restraints excluded: chain V residue 7 ASP Chi-restraints excluded: chain V residue 66 SER Chi-restraints excluded: chain V residue 92 ASP Chi-restraints excluded: chain W residue 66 SER Chi-restraints excluded: chain W residue 78 GLU Chi-restraints excluded: chain X residue 66 SER Chi-restraints excluded: chain X residue 78 GLU Chi-restraints excluded: chain Y residue 60 LYS Chi-restraints excluded: chain Y residue 87 PHE Chi-restraints excluded: chain Z residue 87 PHE Chi-restraints excluded: chain a residue 15 GLU Chi-restraints excluded: chain a residue 118 LYS Chi-restraints excluded: chain b residue 87 PHE Chi-restraints excluded: chain c residue 87 PHE Chi-restraints excluded: chain d residue 15 GLU Chi-restraints excluded: chain d residue 118 LYS Chi-restraints excluded: chain e residue 77 VAL Chi-restraints excluded: chain e residue 90 ARG Chi-restraints excluded: chain e residue 261 ASN Chi-restraints excluded: chain e residue 494 LEU Chi-restraints excluded: chain f residue 88 GLU Chi-restraints excluded: chain f residue 146 GLU Chi-restraints excluded: chain f residue 151 VAL Chi-restraints excluded: chain f residue 184 MET Chi-restraints excluded: chain f residue 261 ASN Chi-restraints excluded: chain g residue 151 VAL Chi-restraints excluded: chain g residue 245 GLN Chi-restraints excluded: chain g residue 662 LEU Chi-restraints excluded: chain h residue 77 VAL Chi-restraints excluded: chain h residue 90 ARG Chi-restraints excluded: chain h residue 261 ASN Chi-restraints excluded: chain h residue 494 LEU Chi-restraints excluded: chain h residue 662 LEU Chi-restraints excluded: chain i residue 88 GLU Chi-restraints excluded: chain i residue 146 GLU Chi-restraints excluded: chain i residue 151 VAL Chi-restraints excluded: chain i residue 184 MET Chi-restraints excluded: chain i residue 261 ASN Chi-restraints excluded: chain j residue 151 VAL Chi-restraints excluded: chain j residue 245 GLN Chi-restraints excluded: chain j residue 494 LEU Chi-restraints excluded: chain j residue 598 GLU Chi-restraints excluded: chain k residue 13 GLU Chi-restraints excluded: chain k residue 59 THR Chi-restraints excluded: chain l residue 13 GLU Chi-restraints excluded: chain l residue 90 ILE Chi-restraints excluded: chain m residue 29 LEU Chi-restraints excluded: chain m residue 59 THR Chi-restraints excluded: chain n residue 13 GLU Chi-restraints excluded: chain n residue 59 THR Chi-restraints excluded: chain o residue 13 GLU Chi-restraints excluded: chain o residue 56 SER Chi-restraints excluded: chain o residue 90 ILE Chi-restraints excluded: chain p residue 29 LEU Chi-restraints excluded: chain p residue 59 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1698 random chunks: chunk 856 optimal weight: 5.9990 chunk 478 optimal weight: 1.9990 chunk 1283 optimal weight: 3.9990 chunk 1049 optimal weight: 3.9990 chunk 425 optimal weight: 20.0000 chunk 1544 optimal weight: 0.5980 chunk 1668 optimal weight: 8.9990 chunk 1375 optimal weight: 7.9990 chunk 1531 optimal weight: 3.9990 chunk 526 optimal weight: 20.0000 chunk 1239 optimal weight: 10.0000 overall best weight: 2.9188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 132 ASN D 132 ASN G 87 ASN G 307 ASN G 645 HIS ** G 698 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 726 GLN H 134 GLN H 645 HIS H 905 ASN I 406 ASN I 471 GLN I 645 HIS I 726 GLN I 776 HIS J 87 ASN J 307 ASN J 645 HIS ** J 698 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 726 GLN K 134 GLN K 645 HIS K 905 ASN L 406 ASN L 645 HIS L 726 GLN L 776 HIS N 227 GLN R 92 ASN e 470 ASN f 486 ASN h 470 ASN i 486 ASN k 114 GLN l 141 ASN m 53 GLN m 114 GLN n 114 GLN o 73 GLN o 141 ASN p 53 GLN p 114 GLN Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7967 moved from start: 0.3077 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.074 138024 Z= 0.265 Angle : 0.607 9.760 187164 Z= 0.336 Chirality : 0.046 0.161 20922 Planarity : 0.005 0.080 24330 Dihedral : 4.976 25.034 18264 Min Nonbonded Distance : 2.128 Molprobity Statistics. All-atom Clashscore : 3.76 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.04 % Favored : 96.89 % Rotamer: Outliers : 3.41 % Allowed : 11.60 % Favored : 84.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.04 (0.06), residues: 17046 helix: 1.33 (0.08), residues: 4788 sheet: 0.73 (0.09), residues: 3540 loop : -1.04 (0.06), residues: 8718 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP J 795 HIS 0.011 0.002 HIS J 827 PHE 0.025 0.002 PHE S 8 TYR 0.023 0.002 TYR D 59 ARG 0.008 0.001 ARG B 123 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34092 Ramachandran restraints generated. 17046 Oldfield, 0 Emsley, 17046 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34092 Ramachandran restraints generated. 17046 Oldfield, 0 Emsley, 17046 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2074 residues out of total 15354 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 500 poor density : 1574 time to evaluate : 11.524 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 134 LYS cc_start: 0.5622 (mmtt) cc_final: 0.5360 (tppp) REVERT: A 300 LYS cc_start: 0.6938 (mttt) cc_final: 0.5839 (tptp) REVERT: A 365 GLU cc_start: 0.7261 (mm-30) cc_final: 0.6435 (mt-10) REVERT: A 395 GLU cc_start: 0.8775 (OUTLIER) cc_final: 0.8235 (mp0) REVERT: B 188 ARG cc_start: 0.6088 (ptt-90) cc_final: 0.5246 (ppt170) REVERT: B 230 ILE cc_start: 0.7699 (OUTLIER) cc_final: 0.7379 (mt) REVERT: B 300 LYS cc_start: 0.6909 (mttt) cc_final: 0.5797 (tppt) REVERT: B 364 LEU cc_start: 0.8402 (OUTLIER) cc_final: 0.8167 (mm) REVERT: B 470 GLU cc_start: 0.8025 (mt-10) cc_final: 0.7810 (mt-10) REVERT: C 134 LYS cc_start: 0.5273 (mmtt) cc_final: 0.4769 (tptp) REVERT: C 188 ARG cc_start: 0.6035 (ptt-90) cc_final: 0.4985 (ptt-90) REVERT: C 199 LYS cc_start: 0.7810 (OUTLIER) cc_final: 0.7599 (tttt) REVERT: C 230 ILE cc_start: 0.7946 (OUTLIER) cc_final: 0.7661 (mt) REVERT: C 239 ARG cc_start: 0.7683 (OUTLIER) cc_final: 0.7088 (mmp80) REVERT: C 363 ARG cc_start: 0.6895 (mtt180) cc_final: 0.6623 (mtt-85) REVERT: C 373 ASP cc_start: 0.7450 (t0) cc_final: 0.7231 (t0) REVERT: C 395 GLU cc_start: 0.8841 (OUTLIER) cc_final: 0.7457 (mp0) REVERT: D 134 LYS cc_start: 0.5613 (mmtt) cc_final: 0.5352 (tppp) REVERT: D 300 LYS cc_start: 0.6936 (mttt) cc_final: 0.5836 (tptp) REVERT: D 365 GLU cc_start: 0.7255 (mm-30) cc_final: 0.6430 (mt-10) REVERT: D 395 GLU cc_start: 0.8776 (OUTLIER) cc_final: 0.8235 (mp0) REVERT: E 178 LYS cc_start: 0.6470 (mttt) cc_final: 0.6220 (tptp) REVERT: E 188 ARG cc_start: 0.6084 (ptt-90) cc_final: 0.5243 (ppt170) REVERT: E 230 ILE cc_start: 0.7707 (OUTLIER) cc_final: 0.7379 (mt) REVERT: E 300 LYS cc_start: 0.6970 (mttt) cc_final: 0.5831 (tppt) REVERT: E 364 LEU cc_start: 0.8401 (OUTLIER) cc_final: 0.8167 (mm) REVERT: E 470 GLU cc_start: 0.8029 (mt-10) cc_final: 0.7811 (mt-10) REVERT: F 134 LYS cc_start: 0.5266 (mmtt) cc_final: 0.4768 (tptp) REVERT: F 188 ARG cc_start: 0.6032 (ptt-90) cc_final: 0.4981 (ptt-90) REVERT: F 199 LYS cc_start: 0.7807 (OUTLIER) cc_final: 0.7594 (tttt) REVERT: F 230 ILE cc_start: 0.7943 (OUTLIER) cc_final: 0.7656 (mt) REVERT: F 239 ARG cc_start: 0.7667 (OUTLIER) cc_final: 0.7079 (mmp80) REVERT: F 363 ARG cc_start: 0.6898 (mtt180) cc_final: 0.6626 (mtt-85) REVERT: F 373 ASP cc_start: 0.7445 (t0) cc_final: 0.7231 (t0) REVERT: F 395 GLU cc_start: 0.8855 (OUTLIER) cc_final: 0.7491 (mp0) REVERT: F 525 TYR cc_start: 0.7364 (OUTLIER) cc_final: 0.6944 (m-80) REVERT: G 80 THR cc_start: 0.7793 (m) cc_final: 0.7588 (p) REVERT: G 223 GLU cc_start: 0.7657 (OUTLIER) cc_final: 0.6969 (mp0) REVERT: G 257 GLU cc_start: 0.8025 (mp0) cc_final: 0.7590 (mp0) REVERT: G 267 ILE cc_start: 0.9134 (OUTLIER) cc_final: 0.8808 (pt) REVERT: G 416 THR cc_start: 0.8831 (OUTLIER) cc_final: 0.8584 (p) REVERT: G 591 GLU cc_start: 0.8027 (OUTLIER) cc_final: 0.7489 (pm20) REVERT: G 676 ASP cc_start: 0.7956 (p0) cc_final: 0.7754 (p0) REVERT: G 704 GLU cc_start: 0.7484 (OUTLIER) cc_final: 0.6468 (mm-30) REVERT: G 728 ASN cc_start: 0.7179 (t0) cc_final: 0.6846 (t0) REVERT: G 764 GLU cc_start: 0.7954 (OUTLIER) cc_final: 0.7412 (tp30) REVERT: G 819 ARG cc_start: 0.8309 (OUTLIER) cc_final: 0.8010 (ttp-170) REVERT: G 838 GLU cc_start: 0.5849 (OUTLIER) cc_final: 0.4626 (mm-30) REVERT: H 38 GLU cc_start: 0.7472 (mt-10) cc_final: 0.7152 (mt-10) REVERT: H 84 ASP cc_start: 0.7649 (p0) cc_final: 0.7433 (p0) REVERT: H 191 LYS cc_start: 0.7035 (OUTLIER) cc_final: 0.6809 (mtmm) REVERT: H 267 ILE cc_start: 0.8375 (mm) cc_final: 0.8086 (tt) REVERT: H 389 VAL cc_start: 0.8679 (OUTLIER) cc_final: 0.8444 (m) REVERT: H 500 MET cc_start: 0.8429 (mmm) cc_final: 0.8098 (mmm) REVERT: H 527 TYR cc_start: 0.7958 (m-80) cc_final: 0.7387 (m-80) REVERT: H 537 ASN cc_start: 0.7747 (OUTLIER) cc_final: 0.7286 (m-40) REVERT: H 670 GLU cc_start: 0.7662 (OUTLIER) cc_final: 0.7246 (mp0) REVERT: H 726 GLN cc_start: 0.7498 (OUTLIER) cc_final: 0.7251 (pt0) REVERT: H 838 GLU cc_start: 0.6024 (OUTLIER) cc_final: 0.5230 (mm-30) REVERT: I 63 GLU cc_start: 0.7763 (mm-30) cc_final: 0.7445 (mm-30) REVERT: I 86 GLU cc_start: 0.7111 (pm20) cc_final: 0.6560 (tp30) REVERT: I 89 ASP cc_start: 0.6632 (p0) cc_final: 0.6253 (p0) REVERT: I 223 GLU cc_start: 0.7814 (OUTLIER) cc_final: 0.6798 (mp0) REVERT: I 267 ILE cc_start: 0.9223 (OUTLIER) cc_final: 0.8896 (pt) REVERT: I 308 LYS cc_start: 0.8083 (mtpt) cc_final: 0.7653 (ttmm) REVERT: I 416 THR cc_start: 0.8778 (OUTLIER) cc_final: 0.8449 (p) REVERT: I 537 ASN cc_start: 0.7731 (m-40) cc_final: 0.7490 (m-40) REVERT: I 764 GLU cc_start: 0.7897 (OUTLIER) cc_final: 0.7021 (tt0) REVERT: I 819 ARG cc_start: 0.8374 (OUTLIER) cc_final: 0.8118 (ttm110) REVERT: I 851 VAL cc_start: 0.7887 (t) cc_final: 0.7343 (p) REVERT: J 80 THR cc_start: 0.7796 (m) cc_final: 0.7588 (p) REVERT: J 223 GLU cc_start: 0.7657 (OUTLIER) cc_final: 0.6968 (mp0) REVERT: J 257 GLU cc_start: 0.8030 (mp0) cc_final: 0.7594 (mp0) REVERT: J 267 ILE cc_start: 0.9132 (OUTLIER) cc_final: 0.8807 (pt) REVERT: J 416 THR cc_start: 0.8830 (OUTLIER) cc_final: 0.8585 (p) REVERT: J 591 GLU cc_start: 0.8016 (OUTLIER) cc_final: 0.7474 (pm20) REVERT: J 704 GLU cc_start: 0.7488 (OUTLIER) cc_final: 0.6472 (mm-30) REVERT: J 728 ASN cc_start: 0.7178 (t0) cc_final: 0.6857 (t0) REVERT: J 764 GLU cc_start: 0.7951 (OUTLIER) cc_final: 0.7413 (tp30) REVERT: J 819 ARG cc_start: 0.8312 (OUTLIER) cc_final: 0.8015 (ttp-170) REVERT: J 838 GLU cc_start: 0.5848 (OUTLIER) cc_final: 0.4625 (mm-30) REVERT: K 38 GLU cc_start: 0.7480 (mt-10) cc_final: 0.7158 (mt-10) REVERT: K 84 ASP cc_start: 0.7656 (p0) cc_final: 0.7439 (p0) REVERT: K 191 LYS cc_start: 0.7017 (OUTLIER) cc_final: 0.6799 (mtmm) REVERT: K 267 ILE cc_start: 0.8374 (mm) cc_final: 0.8085 (tt) REVERT: K 389 VAL cc_start: 0.8677 (OUTLIER) cc_final: 0.8443 (m) REVERT: K 500 MET cc_start: 0.8433 (mmm) cc_final: 0.8099 (mmm) REVERT: K 527 TYR cc_start: 0.7959 (m-80) cc_final: 0.7388 (m-80) REVERT: K 537 ASN cc_start: 0.7739 (OUTLIER) cc_final: 0.7278 (m-40) REVERT: K 670 GLU cc_start: 0.7664 (OUTLIER) cc_final: 0.7253 (mp0) REVERT: K 726 GLN cc_start: 0.7493 (OUTLIER) cc_final: 0.7249 (pt0) REVERT: K 838 GLU cc_start: 0.6029 (OUTLIER) cc_final: 0.5234 (mm-30) REVERT: L 63 GLU cc_start: 0.7767 (mm-30) cc_final: 0.7448 (mm-30) REVERT: L 86 GLU cc_start: 0.7106 (pm20) cc_final: 0.6553 (tp30) REVERT: L 89 ASP cc_start: 0.6611 (p0) cc_final: 0.6239 (p0) REVERT: L 223 GLU cc_start: 0.7818 (OUTLIER) cc_final: 0.6801 (mp0) REVERT: L 267 ILE cc_start: 0.9224 (OUTLIER) cc_final: 0.8896 (pt) REVERT: L 308 LYS cc_start: 0.8092 (mtpt) cc_final: 0.7661 (ttmm) REVERT: L 416 THR cc_start: 0.8778 (OUTLIER) cc_final: 0.8449 (p) REVERT: L 537 ASN cc_start: 0.7659 (m-40) cc_final: 0.7437 (m-40) REVERT: L 764 GLU cc_start: 0.7896 (OUTLIER) cc_final: 0.7026 (tt0) REVERT: L 819 ARG cc_start: 0.8375 (OUTLIER) cc_final: 0.8123 (ttm110) REVERT: L 851 VAL cc_start: 0.7866 (t) cc_final: 0.7352 (p) REVERT: M 180 GLU cc_start: 0.8146 (OUTLIER) cc_final: 0.7398 (pm20) REVERT: N 24 GLU cc_start: 0.7491 (tp30) cc_final: 0.7270 (mm-30) REVERT: N 154 GLU cc_start: 0.8200 (OUTLIER) cc_final: 0.7516 (tt0) REVERT: N 157 GLU cc_start: 0.8139 (OUTLIER) cc_final: 0.7928 (tm-30) REVERT: O 154 GLU cc_start: 0.8189 (OUTLIER) cc_final: 0.7442 (tt0) REVERT: P 180 GLU cc_start: 0.8148 (OUTLIER) cc_final: 0.7400 (pm20) REVERT: Q 180 GLU cc_start: 0.7969 (OUTLIER) cc_final: 0.7703 (tp30) REVERT: R 24 GLU cc_start: 0.7491 (tp30) cc_final: 0.7273 (mm-30) REVERT: R 154 GLU cc_start: 0.8198 (OUTLIER) cc_final: 0.7515 (tt0) REVERT: R 157 GLU cc_start: 0.8142 (OUTLIER) cc_final: 0.7930 (tm-30) REVERT: S 94 GLU cc_start: 0.7964 (OUTLIER) cc_final: 0.7706 (tm-30) REVERT: T 6 LYS cc_start: 0.8125 (mtpt) cc_final: 0.7914 (mtpp) REVERT: T 7 ASP cc_start: 0.8664 (OUTLIER) cc_final: 0.8347 (m-30) REVERT: T 78 GLU cc_start: 0.8131 (OUTLIER) cc_final: 0.7732 (tm-30) REVERT: U 37 LYS cc_start: 0.8837 (mmtt) cc_final: 0.8551 (mmtm) REVERT: U 78 GLU cc_start: 0.8108 (OUTLIER) cc_final: 0.7713 (tm-30) REVERT: V 94 GLU cc_start: 0.7948 (OUTLIER) cc_final: 0.7682 (tm-30) REVERT: W 7 ASP cc_start: 0.8673 (OUTLIER) cc_final: 0.8412 (m-30) REVERT: W 78 GLU cc_start: 0.8131 (OUTLIER) cc_final: 0.7730 (tm-30) REVERT: X 37 LYS cc_start: 0.8837 (mmtt) cc_final: 0.8552 (mmtm) REVERT: X 78 GLU cc_start: 0.8105 (OUTLIER) cc_final: 0.7715 (tm-30) REVERT: X 94 GLU cc_start: 0.7758 (OUTLIER) cc_final: 0.7558 (tt0) REVERT: Y 15 GLU cc_start: 0.8013 (OUTLIER) cc_final: 0.7105 (mm-30) REVERT: Z 87 PHE cc_start: 0.8940 (OUTLIER) cc_final: 0.7318 (m-80) REVERT: a 15 GLU cc_start: 0.8001 (OUTLIER) cc_final: 0.7607 (mm-30) REVERT: a 41 GLU cc_start: 0.7901 (OUTLIER) cc_final: 0.7635 (pt0) REVERT: a 87 PHE cc_start: 0.8890 (OUTLIER) cc_final: 0.8172 (m-80) REVERT: a 88 GLU cc_start: 0.7716 (OUTLIER) cc_final: 0.7435 (mt-10) REVERT: b 15 GLU cc_start: 0.8014 (OUTLIER) cc_final: 0.7107 (mm-30) REVERT: b 20 ASP cc_start: 0.6755 (OUTLIER) cc_final: 0.6449 (m-30) REVERT: c 87 PHE cc_start: 0.8941 (OUTLIER) cc_final: 0.7311 (m-80) REVERT: d 15 GLU cc_start: 0.8007 (OUTLIER) cc_final: 0.7611 (mm-30) REVERT: d 41 GLU cc_start: 0.7866 (OUTLIER) cc_final: 0.7597 (pt0) REVERT: d 87 PHE cc_start: 0.8881 (OUTLIER) cc_final: 0.8164 (m-80) REVERT: e 12 GLU cc_start: 0.7763 (mm-30) cc_final: 0.7524 (mm-30) REVERT: e 90 ARG cc_start: 0.8169 (OUTLIER) cc_final: 0.7499 (ttp-170) REVERT: e 245 GLN cc_start: 0.8606 (OUTLIER) cc_final: 0.7443 (tm-30) REVERT: e 261 ASN cc_start: 0.6987 (OUTLIER) cc_final: 0.6716 (m110) REVERT: e 375 ASP cc_start: 0.7210 (t70) cc_final: 0.7010 (t0) REVERT: e 380 ASP cc_start: 0.6798 (m-30) cc_final: 0.6320 (t0) REVERT: e 549 MET cc_start: 0.8758 (mtp) cc_final: 0.8355 (mtm) REVERT: f 90 ARG cc_start: 0.8150 (OUTLIER) cc_final: 0.7099 (ttp-170) REVERT: g 184 MET cc_start: 0.7338 (OUTLIER) cc_final: 0.6892 (mtt) REVERT: g 421 PHE cc_start: 0.1487 (OUTLIER) cc_final: 0.1245 (m-10) REVERT: g 663 GLU cc_start: 0.7395 (mt-10) cc_final: 0.7153 (mt-10) REVERT: h 12 GLU cc_start: 0.7761 (mm-30) cc_final: 0.7516 (mm-30) REVERT: h 90 ARG cc_start: 0.8149 (OUTLIER) cc_final: 0.7479 (ttp-170) REVERT: h 111 MET cc_start: 0.8987 (mmm) cc_final: 0.8669 (mmm) REVERT: h 245 GLN cc_start: 0.8602 (OUTLIER) cc_final: 0.7441 (tm-30) REVERT: h 261 ASN cc_start: 0.6990 (OUTLIER) cc_final: 0.6716 (m110) REVERT: h 375 ASP cc_start: 0.7209 (t70) cc_final: 0.7007 (t0) REVERT: h 380 ASP cc_start: 0.6793 (m-30) cc_final: 0.6316 (t0) REVERT: h 549 MET cc_start: 0.8760 (mtp) cc_final: 0.8357 (mtm) REVERT: i 41 LYS cc_start: 0.8289 (mttt) cc_final: 0.8008 (mttm) REVERT: i 90 ARG cc_start: 0.8209 (OUTLIER) cc_final: 0.7151 (ttp-170) REVERT: j 184 MET cc_start: 0.7365 (OUTLIER) cc_final: 0.6933 (mtt) REVERT: j 245 GLN cc_start: 0.8599 (OUTLIER) cc_final: 0.8192 (tp40) REVERT: j 663 GLU cc_start: 0.7397 (mt-10) cc_final: 0.7151 (mt-10) REVERT: k 13 GLU cc_start: 0.7688 (OUTLIER) cc_final: 0.7175 (mm-30) REVERT: k 23 GLU cc_start: 0.6694 (OUTLIER) cc_final: 0.6353 (tt0) REVERT: l 13 GLU cc_start: 0.7604 (OUTLIER) cc_final: 0.7104 (mm-30) REVERT: m 13 GLU cc_start: 0.7811 (OUTLIER) cc_final: 0.7425 (mt-10) REVERT: m 27 LEU cc_start: 0.8997 (mt) cc_final: 0.8729 (mt) REVERT: m 116 THR cc_start: 0.8404 (p) cc_final: 0.8176 (t) REVERT: n 13 GLU cc_start: 0.7684 (OUTLIER) cc_final: 0.7180 (mm-30) REVERT: n 23 GLU cc_start: 0.6718 (OUTLIER) cc_final: 0.6353 (tt0) REVERT: o 13 GLU cc_start: 0.7611 (OUTLIER) cc_final: 0.7111 (mm-30) REVERT: p 13 GLU cc_start: 0.7845 (OUTLIER) cc_final: 0.7454 (mt-10) REVERT: p 27 LEU cc_start: 0.8997 (mt) cc_final: 0.8728 (mt) REVERT: p 116 THR cc_start: 0.8436 (p) cc_final: 0.8110 (t) outliers start: 500 outliers final: 198 residues processed: 1909 average time/residue: 1.9848 time to fit residues: 5506.8406 Evaluate side-chains 1692 residues out of total 15354 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 300 poor density : 1392 time to evaluate : 11.462 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 SER Chi-restraints excluded: chain A residue 89 LYS Chi-restraints excluded: chain A residue 110 ASP Chi-restraints excluded: chain A residue 254 ASP Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 395 GLU Chi-restraints excluded: chain A residue 503 MET Chi-restraints excluded: chain A residue 528 SER Chi-restraints excluded: chain B residue 110 ASP Chi-restraints excluded: chain B residue 161 ILE Chi-restraints excluded: chain B residue 230 ILE Chi-restraints excluded: chain B residue 364 LEU Chi-restraints excluded: chain B residue 368 LEU Chi-restraints excluded: chain B residue 378 ILE Chi-restraints excluded: chain B residue 380 GLN Chi-restraints excluded: chain C residue 6 LYS Chi-restraints excluded: chain C residue 16 SER Chi-restraints excluded: chain C residue 110 ASP Chi-restraints excluded: chain C residue 123 ARG Chi-restraints excluded: chain C residue 199 LYS Chi-restraints excluded: chain C residue 230 ILE Chi-restraints excluded: chain C residue 239 ARG Chi-restraints excluded: chain C residue 359 ILE Chi-restraints excluded: chain C residue 378 ILE Chi-restraints excluded: chain C residue 395 GLU Chi-restraints excluded: chain C residue 528 SER Chi-restraints excluded: chain D residue 16 SER Chi-restraints excluded: chain D residue 89 LYS Chi-restraints excluded: chain D residue 110 ASP Chi-restraints excluded: chain D residue 254 ASP Chi-restraints excluded: chain D residue 368 LEU Chi-restraints excluded: chain D residue 395 GLU Chi-restraints excluded: chain D residue 503 MET Chi-restraints excluded: chain D residue 528 SER Chi-restraints excluded: chain E residue 161 ILE Chi-restraints excluded: chain E residue 230 ILE Chi-restraints excluded: chain E residue 364 LEU Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 378 ILE Chi-restraints excluded: chain E residue 380 GLN Chi-restraints excluded: chain F residue 6 LYS Chi-restraints excluded: chain F residue 16 SER Chi-restraints excluded: chain F residue 110 ASP Chi-restraints excluded: chain F residue 123 ARG Chi-restraints excluded: chain F residue 199 LYS Chi-restraints excluded: chain F residue 230 ILE Chi-restraints excluded: chain F residue 239 ARG Chi-restraints excluded: chain F residue 359 ILE Chi-restraints excluded: chain F residue 378 ILE Chi-restraints excluded: chain F residue 395 GLU Chi-restraints excluded: chain F residue 525 TYR Chi-restraints excluded: chain F residue 528 SER Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 223 GLU Chi-restraints excluded: chain G residue 267 ILE Chi-restraints excluded: chain G residue 332 LYS Chi-restraints excluded: chain G residue 345 ASP Chi-restraints excluded: chain G residue 362 ASP Chi-restraints excluded: chain G residue 389 VAL Chi-restraints excluded: chain G residue 416 THR Chi-restraints excluded: chain G residue 477 LEU Chi-restraints excluded: chain G residue 539 VAL Chi-restraints excluded: chain G residue 574 THR Chi-restraints excluded: chain G residue 591 GLU Chi-restraints excluded: chain G residue 616 LEU Chi-restraints excluded: chain G residue 636 SER Chi-restraints excluded: chain G residue 704 GLU Chi-restraints excluded: chain G residue 726 GLN Chi-restraints excluded: chain G residue 764 GLU Chi-restraints excluded: chain G residue 819 ARG Chi-restraints excluded: chain G residue 834 LEU Chi-restraints excluded: chain G residue 838 GLU Chi-restraints excluded: chain G residue 851 VAL Chi-restraints excluded: chain G residue 905 ASN Chi-restraints excluded: chain H residue 15 ASP Chi-restraints excluded: chain H residue 169 ASN Chi-restraints excluded: chain H residue 191 LYS Chi-restraints excluded: chain H residue 338 LEU Chi-restraints excluded: chain H residue 345 ASP Chi-restraints excluded: chain H residue 389 VAL Chi-restraints excluded: chain H residue 537 ASN Chi-restraints excluded: chain H residue 539 VAL Chi-restraints excluded: chain H residue 574 THR Chi-restraints excluded: chain H residue 608 SER Chi-restraints excluded: chain H residue 615 SER Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 636 SER Chi-restraints excluded: chain H residue 670 GLU Chi-restraints excluded: chain H residue 715 LYS Chi-restraints excluded: chain H residue 726 GLN Chi-restraints excluded: chain H residue 819 ARG Chi-restraints excluded: chain H residue 838 GLU Chi-restraints excluded: chain H residue 851 VAL Chi-restraints excluded: chain H residue 901 VAL Chi-restraints excluded: chain H residue 905 ASN Chi-restraints excluded: chain I residue 15 ASP Chi-restraints excluded: chain I residue 74 THR Chi-restraints excluded: chain I residue 169 ASN Chi-restraints excluded: chain I residue 223 GLU Chi-restraints excluded: chain I residue 267 ILE Chi-restraints excluded: chain I residue 338 LEU Chi-restraints excluded: chain I residue 345 ASP Chi-restraints excluded: chain I residue 389 VAL Chi-restraints excluded: chain I residue 416 THR Chi-restraints excluded: chain I residue 539 VAL Chi-restraints excluded: chain I residue 542 SER Chi-restraints excluded: chain I residue 574 THR Chi-restraints excluded: chain I residue 636 SER Chi-restraints excluded: chain I residue 764 GLU Chi-restraints excluded: chain I residue 819 ARG Chi-restraints excluded: chain I residue 905 ASN Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain J residue 223 GLU Chi-restraints excluded: chain J residue 267 ILE Chi-restraints excluded: chain J residue 345 ASP Chi-restraints excluded: chain J residue 362 ASP Chi-restraints excluded: chain J residue 389 VAL Chi-restraints excluded: chain J residue 416 THR Chi-restraints excluded: chain J residue 539 VAL Chi-restraints excluded: chain J residue 574 THR Chi-restraints excluded: chain J residue 591 GLU Chi-restraints excluded: chain J residue 616 LEU Chi-restraints excluded: chain J residue 636 SER Chi-restraints excluded: chain J residue 704 GLU Chi-restraints excluded: chain J residue 726 GLN Chi-restraints excluded: chain J residue 764 GLU Chi-restraints excluded: chain J residue 819 ARG Chi-restraints excluded: chain J residue 834 LEU Chi-restraints excluded: chain J residue 838 GLU Chi-restraints excluded: chain J residue 851 VAL Chi-restraints excluded: chain J residue 905 ASN Chi-restraints excluded: chain K residue 15 ASP Chi-restraints excluded: chain K residue 169 ASN Chi-restraints excluded: chain K residue 191 LYS Chi-restraints excluded: chain K residue 338 LEU Chi-restraints excluded: chain K residue 345 ASP Chi-restraints excluded: chain K residue 389 VAL Chi-restraints excluded: chain K residue 416 THR Chi-restraints excluded: chain K residue 537 ASN Chi-restraints excluded: chain K residue 539 VAL Chi-restraints excluded: chain K residue 574 THR Chi-restraints excluded: chain K residue 608 SER Chi-restraints excluded: chain K residue 615 SER Chi-restraints excluded: chain K residue 616 LEU Chi-restraints excluded: chain K residue 636 SER Chi-restraints excluded: chain K residue 670 GLU Chi-restraints excluded: chain K residue 715 LYS Chi-restraints excluded: chain K residue 726 GLN Chi-restraints excluded: chain K residue 819 ARG Chi-restraints excluded: chain K residue 838 GLU Chi-restraints excluded: chain K residue 851 VAL Chi-restraints excluded: chain K residue 901 VAL Chi-restraints excluded: chain K residue 905 ASN Chi-restraints excluded: chain L residue 15 ASP Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 169 ASN Chi-restraints excluded: chain L residue 223 GLU Chi-restraints excluded: chain L residue 267 ILE Chi-restraints excluded: chain L residue 338 LEU Chi-restraints excluded: chain L residue 345 ASP Chi-restraints excluded: chain L residue 389 VAL Chi-restraints excluded: chain L residue 416 THR Chi-restraints excluded: chain L residue 539 VAL Chi-restraints excluded: chain L residue 542 SER Chi-restraints excluded: chain L residue 574 THR Chi-restraints excluded: chain L residue 636 SER Chi-restraints excluded: chain L residue 764 GLU Chi-restraints excluded: chain L residue 819 ARG Chi-restraints excluded: chain L residue 905 ASN Chi-restraints excluded: chain M residue 47 GLU Chi-restraints excluded: chain M residue 85 VAL Chi-restraints excluded: chain M residue 147 MET Chi-restraints excluded: chain M residue 157 GLU Chi-restraints excluded: chain M residue 171 ASP Chi-restraints excluded: chain M residue 180 GLU Chi-restraints excluded: chain N residue 85 VAL Chi-restraints excluded: chain N residue 154 GLU Chi-restraints excluded: chain N residue 157 GLU Chi-restraints excluded: chain O residue 67 THR Chi-restraints excluded: chain O residue 154 GLU Chi-restraints excluded: chain O residue 171 ASP Chi-restraints excluded: chain O residue 209 ASN Chi-restraints excluded: chain O residue 218 GLU Chi-restraints excluded: chain P residue 47 GLU Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 86 THR Chi-restraints excluded: chain P residue 88 ASP Chi-restraints excluded: chain P residue 147 MET Chi-restraints excluded: chain P residue 157 GLU Chi-restraints excluded: chain P residue 171 ASP Chi-restraints excluded: chain P residue 180 GLU Chi-restraints excluded: chain Q residue 67 THR Chi-restraints excluded: chain Q residue 171 ASP Chi-restraints excluded: chain Q residue 180 GLU Chi-restraints excluded: chain Q residue 218 GLU Chi-restraints excluded: chain R residue 85 VAL Chi-restraints excluded: chain R residue 94 ILE Chi-restraints excluded: chain R residue 154 GLU Chi-restraints excluded: chain R residue 157 GLU Chi-restraints excluded: chain S residue 7 ASP Chi-restraints excluded: chain S residue 23 ILE Chi-restraints excluded: chain S residue 66 SER Chi-restraints excluded: chain S residue 94 GLU Chi-restraints excluded: chain S residue 109 LEU Chi-restraints excluded: chain T residue 7 ASP Chi-restraints excluded: chain T residue 66 SER Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain U residue 45 THR Chi-restraints excluded: chain U residue 66 SER Chi-restraints excluded: chain U residue 78 GLU Chi-restraints excluded: chain U residue 88 GLU Chi-restraints excluded: chain V residue 7 ASP Chi-restraints excluded: chain V residue 23 ILE Chi-restraints excluded: chain V residue 66 SER Chi-restraints excluded: chain V residue 94 GLU Chi-restraints excluded: chain W residue 7 ASP Chi-restraints excluded: chain W residue 66 SER Chi-restraints excluded: chain W residue 78 GLU Chi-restraints excluded: chain X residue 45 THR Chi-restraints excluded: chain X residue 66 SER Chi-restraints excluded: chain X residue 78 GLU Chi-restraints excluded: chain X residue 88 GLU Chi-restraints excluded: chain X residue 94 GLU Chi-restraints excluded: chain Y residue 15 GLU Chi-restraints excluded: chain Y residue 88 GLU Chi-restraints excluded: chain Z residue 87 PHE Chi-restraints excluded: chain Z residue 88 GLU Chi-restraints excluded: chain Z residue 95 THR Chi-restraints excluded: chain a residue 3 THR Chi-restraints excluded: chain a residue 15 GLU Chi-restraints excluded: chain a residue 41 GLU Chi-restraints excluded: chain a residue 87 PHE Chi-restraints excluded: chain a residue 88 GLU Chi-restraints excluded: chain a residue 95 THR Chi-restraints excluded: chain b residue 15 GLU Chi-restraints excluded: chain b residue 20 ASP Chi-restraints excluded: chain b residue 88 GLU Chi-restraints excluded: chain c residue 87 PHE Chi-restraints excluded: chain c residue 95 THR Chi-restraints excluded: chain d residue 3 THR Chi-restraints excluded: chain d residue 15 GLU Chi-restraints excluded: chain d residue 41 GLU Chi-restraints excluded: chain d residue 87 PHE Chi-restraints excluded: chain d residue 88 GLU Chi-restraints excluded: chain d residue 95 THR Chi-restraints excluded: chain e residue 61 ASP Chi-restraints excluded: chain e residue 77 VAL Chi-restraints excluded: chain e residue 90 ARG Chi-restraints excluded: chain e residue 209 GLU Chi-restraints excluded: chain e residue 245 GLN Chi-restraints excluded: chain e residue 261 ASN Chi-restraints excluded: chain e residue 494 LEU Chi-restraints excluded: chain f residue 40 THR Chi-restraints excluded: chain f residue 88 GLU Chi-restraints excluded: chain f residue 90 ARG Chi-restraints excluded: chain f residue 105 MET Chi-restraints excluded: chain f residue 151 VAL Chi-restraints excluded: chain f residue 261 ASN Chi-restraints excluded: chain f residue 494 LEU Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 61 ASP Chi-restraints excluded: chain g residue 133 ASP Chi-restraints excluded: chain g residue 151 VAL Chi-restraints excluded: chain g residue 184 MET Chi-restraints excluded: chain g residue 421 PHE Chi-restraints excluded: chain g residue 486 ASN Chi-restraints excluded: chain g residue 494 LEU Chi-restraints excluded: chain h residue 61 ASP Chi-restraints excluded: chain h residue 77 VAL Chi-restraints excluded: chain h residue 90 ARG Chi-restraints excluded: chain h residue 209 GLU Chi-restraints excluded: chain h residue 245 GLN Chi-restraints excluded: chain h residue 261 ASN Chi-restraints excluded: chain h residue 494 LEU Chi-restraints excluded: chain i residue 40 THR Chi-restraints excluded: chain i residue 88 GLU Chi-restraints excluded: chain i residue 90 ARG Chi-restraints excluded: chain i residue 105 MET Chi-restraints excluded: chain i residue 146 GLU Chi-restraints excluded: chain i residue 151 VAL Chi-restraints excluded: chain i residue 261 ASN Chi-restraints excluded: chain i residue 494 LEU Chi-restraints excluded: chain j residue 151 VAL Chi-restraints excluded: chain j residue 184 MET Chi-restraints excluded: chain j residue 245 GLN Chi-restraints excluded: chain j residue 494 LEU Chi-restraints excluded: chain k residue 13 GLU Chi-restraints excluded: chain k residue 23 GLU Chi-restraints excluded: chain l residue 13 GLU Chi-restraints excluded: chain l residue 56 SER Chi-restraints excluded: chain l residue 127 ILE Chi-restraints excluded: chain m residue 13 GLU Chi-restraints excluded: chain m residue 29 LEU Chi-restraints excluded: chain n residue 13 GLU Chi-restraints excluded: chain n residue 23 GLU Chi-restraints excluded: chain o residue 13 GLU Chi-restraints excluded: chain o residue 56 SER Chi-restraints excluded: chain o residue 127 ILE Chi-restraints excluded: chain p residue 13 GLU Chi-restraints excluded: chain p residue 29 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1698 random chunks: chunk 1526 optimal weight: 8.9990 chunk 1161 optimal weight: 2.9990 chunk 801 optimal weight: 8.9990 chunk 170 optimal weight: 5.9990 chunk 737 optimal weight: 0.7980 chunk 1037 optimal weight: 0.9990 chunk 1550 optimal weight: 7.9990 chunk 1641 optimal weight: 2.9990 chunk 809 optimal weight: 3.9990 chunk 1469 optimal weight: 2.9990 chunk 442 optimal weight: 1.9990 overall best weight: 1.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 439 HIS G 307 ASN G 645 HIS ** G 698 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 645 HIS H 905 ASN I 645 HIS J 307 ASN J 645 HIS ** J 698 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 645 HIS K 905 ASN L 645 HIS N 92 ASN O 92 ASN Q 92 ASN ** U 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 59 ASN e 486 ASN e 543 HIS f 470 ASN f 543 HIS g 261 ASN g 470 ASN h 486 ASN h 543 HIS i 470 ASN i 543 HIS j 261 ASN j 470 ASN k 140 GLN l 114 GLN m 53 GLN m 114 GLN n 140 GLN o 114 GLN p 53 GLN p 114 GLN Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7952 moved from start: 0.3328 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 138024 Z= 0.186 Angle : 0.524 9.748 187164 Z= 0.288 Chirality : 0.043 0.187 20922 Planarity : 0.005 0.065 24330 Dihedral : 4.758 23.899 18264 Min Nonbonded Distance : 2.169 Molprobity Statistics. All-atom Clashscore : 3.67 Ramachandran Plot: Outliers : 0.07 % Allowed : 2.65 % Favored : 97.28 % Rotamer: Outliers : 3.19 % Allowed : 12.58 % Favored : 84.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.07 (0.06), residues: 17046 helix: 1.47 (0.08), residues: 4866 sheet: 0.69 (0.09), residues: 3558 loop : -1.09 (0.06), residues: 8622 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.001 TRP L 795 HIS 0.007 0.001 HIS I 827 PHE 0.020 0.002 PHE T 8 TYR 0.018 0.001 TYR M 104 ARG 0.008 0.000 ARG E 123 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34092 Ramachandran restraints generated. 17046 Oldfield, 0 Emsley, 17046 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34092 Ramachandran restraints generated. 17046 Oldfield, 0 Emsley, 17046 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1952 residues out of total 15354 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 467 poor density : 1485 time to evaluate : 11.457 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 134 LYS cc_start: 0.5557 (mmtt) cc_final: 0.5330 (tppp) REVERT: A 300 LYS cc_start: 0.6941 (mttt) cc_final: 0.5755 (tptp) REVERT: A 364 LEU cc_start: 0.8370 (OUTLIER) cc_final: 0.8042 (mm) REVERT: A 365 GLU cc_start: 0.7187 (mm-30) cc_final: 0.6378 (mt-10) REVERT: A 378 ILE cc_start: 0.7248 (OUTLIER) cc_final: 0.6735 (mp) REVERT: A 380 GLN cc_start: 0.7706 (OUTLIER) cc_final: 0.7478 (mp10) REVERT: A 388 GLU cc_start: 0.7616 (OUTLIER) cc_final: 0.7167 (tm-30) REVERT: A 517 TYR cc_start: 0.7614 (OUTLIER) cc_final: 0.7012 (m-80) REVERT: A 525 TYR cc_start: 0.7332 (OUTLIER) cc_final: 0.6766 (m-80) REVERT: B 178 LYS cc_start: 0.6457 (mttt) cc_final: 0.6194 (tptp) REVERT: B 188 ARG cc_start: 0.6057 (ptt-90) cc_final: 0.5198 (ppt170) REVERT: B 300 LYS cc_start: 0.6915 (mttt) cc_final: 0.5655 (tppt) REVERT: B 329 LYS cc_start: 0.7131 (tttp) cc_final: 0.6864 (tttt) REVERT: B 517 TYR cc_start: 0.7608 (OUTLIER) cc_final: 0.6859 (m-10) REVERT: C 134 LYS cc_start: 0.5423 (mmtt) cc_final: 0.4886 (tptp) REVERT: C 160 ARG cc_start: 0.6151 (OUTLIER) cc_final: 0.5181 (ttm170) REVERT: C 188 ARG cc_start: 0.5920 (ptt-90) cc_final: 0.5066 (ptt180) REVERT: C 230 ILE cc_start: 0.7883 (OUTLIER) cc_final: 0.7606 (mt) REVERT: C 239 ARG cc_start: 0.7625 (OUTLIER) cc_final: 0.7062 (mmp80) REVERT: C 363 ARG cc_start: 0.6864 (mtt180) cc_final: 0.6619 (mtt180) REVERT: C 373 ASP cc_start: 0.7335 (t0) cc_final: 0.7120 (t0) REVERT: C 521 MET cc_start: 0.7754 (OUTLIER) cc_final: 0.7531 (mmp) REVERT: D 134 LYS cc_start: 0.5550 (mmtt) cc_final: 0.5323 (tppp) REVERT: D 300 LYS cc_start: 0.6943 (mttt) cc_final: 0.5758 (tptp) REVERT: D 364 LEU cc_start: 0.8374 (OUTLIER) cc_final: 0.8046 (mm) REVERT: D 365 GLU cc_start: 0.7192 (mm-30) cc_final: 0.6378 (mt-10) REVERT: D 378 ILE cc_start: 0.7169 (OUTLIER) cc_final: 0.6636 (mp) REVERT: D 380 GLN cc_start: 0.7705 (OUTLIER) cc_final: 0.7475 (mp10) REVERT: D 388 GLU cc_start: 0.7548 (OUTLIER) cc_final: 0.7106 (tm-30) REVERT: D 517 TYR cc_start: 0.7609 (OUTLIER) cc_final: 0.7005 (m-80) REVERT: D 525 TYR cc_start: 0.7378 (OUTLIER) cc_final: 0.6785 (m-80) REVERT: D 547 ILE cc_start: 0.7757 (mm) cc_final: 0.7516 (mm) REVERT: E 178 LYS cc_start: 0.6458 (mttt) cc_final: 0.6198 (tptp) REVERT: E 188 ARG cc_start: 0.6055 (ptt-90) cc_final: 0.5197 (ppt170) REVERT: E 300 LYS cc_start: 0.6911 (mttt) cc_final: 0.5656 (tppt) REVERT: E 517 TYR cc_start: 0.7622 (OUTLIER) cc_final: 0.6875 (m-10) REVERT: F 134 LYS cc_start: 0.5416 (mmtt) cc_final: 0.4885 (tptp) REVERT: F 160 ARG cc_start: 0.6152 (OUTLIER) cc_final: 0.5180 (ttm170) REVERT: F 188 ARG cc_start: 0.5919 (ptt-90) cc_final: 0.5064 (ptt180) REVERT: F 230 ILE cc_start: 0.7875 (OUTLIER) cc_final: 0.7600 (mt) REVERT: F 239 ARG cc_start: 0.7629 (OUTLIER) cc_final: 0.7066 (mmp80) REVERT: F 363 ARG cc_start: 0.6967 (mtt180) cc_final: 0.6724 (mtt180) REVERT: F 373 ASP cc_start: 0.7331 (t0) cc_final: 0.7120 (t0) REVERT: F 521 MET cc_start: 0.7726 (OUTLIER) cc_final: 0.7501 (mmp) REVERT: G 223 GLU cc_start: 0.7643 (OUTLIER) cc_final: 0.6885 (mp0) REVERT: G 257 GLU cc_start: 0.8045 (mp0) cc_final: 0.7572 (mp0) REVERT: G 267 ILE cc_start: 0.9167 (OUTLIER) cc_final: 0.8858 (pt) REVERT: G 389 VAL cc_start: 0.8691 (OUTLIER) cc_final: 0.8464 (m) REVERT: G 416 THR cc_start: 0.8813 (OUTLIER) cc_final: 0.8607 (p) REVERT: G 461 MET cc_start: 0.8399 (mmt) cc_final: 0.7996 (mmt) REVERT: G 591 GLU cc_start: 0.7977 (OUTLIER) cc_final: 0.7430 (pm20) REVERT: G 676 ASP cc_start: 0.8086 (p0) cc_final: 0.7856 (p0) REVERT: G 704 GLU cc_start: 0.7457 (OUTLIER) cc_final: 0.6420 (mm-30) REVERT: G 725 LYS cc_start: 0.7635 (OUTLIER) cc_final: 0.7393 (tppp) REVERT: G 728 ASN cc_start: 0.7109 (t0) cc_final: 0.6826 (t0) REVERT: G 764 GLU cc_start: 0.7888 (OUTLIER) cc_final: 0.7336 (tp30) REVERT: G 819 ARG cc_start: 0.8321 (OUTLIER) cc_final: 0.7967 (ttp-170) REVERT: G 834 LEU cc_start: 0.6802 (mp) cc_final: 0.6247 (mt) REVERT: G 838 GLU cc_start: 0.5800 (OUTLIER) cc_final: 0.4595 (mm-30) REVERT: H 38 GLU cc_start: 0.7471 (mt-10) cc_final: 0.7207 (mt-10) REVERT: H 51 ARG cc_start: 0.8746 (OUTLIER) cc_final: 0.7669 (mtt-85) REVERT: H 84 ASP cc_start: 0.7470 (p0) cc_final: 0.7241 (p0) REVERT: H 169 ASN cc_start: 0.6997 (OUTLIER) cc_final: 0.6451 (m110) REVERT: H 500 MET cc_start: 0.8386 (mmm) cc_final: 0.8054 (mmm) REVERT: H 527 TYR cc_start: 0.8072 (m-80) cc_final: 0.7584 (m-80) REVERT: H 670 GLU cc_start: 0.7714 (OUTLIER) cc_final: 0.7285 (mp0) REVERT: H 715 LYS cc_start: 0.8645 (OUTLIER) cc_final: 0.8407 (ptpt) REVERT: H 726 GLN cc_start: 0.7516 (OUTLIER) cc_final: 0.7227 (pt0) REVERT: H 819 ARG cc_start: 0.8421 (OUTLIER) cc_final: 0.8129 (ttp-170) REVERT: H 838 GLU cc_start: 0.5927 (OUTLIER) cc_final: 0.5147 (mm-30) REVERT: I 63 GLU cc_start: 0.7789 (mm-30) cc_final: 0.7472 (mm-30) REVERT: I 86 GLU cc_start: 0.7260 (pm20) cc_final: 0.6669 (OUTLIER) REVERT: I 89 ASP cc_start: 0.6665 (p0) cc_final: 0.6261 (p0) REVERT: I 223 GLU cc_start: 0.7775 (OUTLIER) cc_final: 0.6770 (mp0) REVERT: I 267 ILE cc_start: 0.9242 (OUTLIER) cc_final: 0.8916 (pt) REVERT: I 308 LYS cc_start: 0.8101 (mtpt) cc_final: 0.7655 (ttmm) REVERT: I 416 THR cc_start: 0.8757 (OUTLIER) cc_final: 0.8462 (p) REVERT: I 537 ASN cc_start: 0.7692 (m-40) cc_final: 0.7468 (m-40) REVERT: I 764 GLU cc_start: 0.7836 (OUTLIER) cc_final: 0.6958 (tt0) REVERT: I 819 ARG cc_start: 0.8404 (OUTLIER) cc_final: 0.8032 (ttm110) REVERT: I 851 VAL cc_start: 0.7945 (t) cc_final: 0.7417 (p) REVERT: J 223 GLU cc_start: 0.7644 (OUTLIER) cc_final: 0.6884 (mp0) REVERT: J 257 GLU cc_start: 0.8006 (mp0) cc_final: 0.7533 (mp0) REVERT: J 267 ILE cc_start: 0.9164 (OUTLIER) cc_final: 0.8856 (pt) REVERT: J 389 VAL cc_start: 0.8699 (OUTLIER) cc_final: 0.8470 (m) REVERT: J 416 THR cc_start: 0.8808 (OUTLIER) cc_final: 0.8603 (p) REVERT: J 461 MET cc_start: 0.8400 (mmt) cc_final: 0.7996 (mmt) REVERT: J 591 GLU cc_start: 0.7978 (OUTLIER) cc_final: 0.7436 (pm20) REVERT: J 704 GLU cc_start: 0.7461 (OUTLIER) cc_final: 0.6425 (mm-30) REVERT: J 725 LYS cc_start: 0.7590 (OUTLIER) cc_final: 0.7346 (tppp) REVERT: J 728 ASN cc_start: 0.7109 (t0) cc_final: 0.6831 (t0) REVERT: J 764 GLU cc_start: 0.7875 (OUTLIER) cc_final: 0.7327 (tp30) REVERT: J 819 ARG cc_start: 0.8323 (OUTLIER) cc_final: 0.7970 (ttp-170) REVERT: J 834 LEU cc_start: 0.6803 (mp) cc_final: 0.6245 (mt) REVERT: J 838 GLU cc_start: 0.5796 (OUTLIER) cc_final: 0.4593 (mm-30) REVERT: K 38 GLU cc_start: 0.7474 (mt-10) cc_final: 0.7208 (mt-10) REVERT: K 51 ARG cc_start: 0.8744 (OUTLIER) cc_final: 0.7671 (mtt-85) REVERT: K 84 ASP cc_start: 0.7475 (p0) cc_final: 0.7246 (p0) REVERT: K 169 ASN cc_start: 0.7005 (OUTLIER) cc_final: 0.6459 (m110) REVERT: K 500 MET cc_start: 0.8388 (mmm) cc_final: 0.8053 (mmm) REVERT: K 527 TYR cc_start: 0.8076 (m-80) cc_final: 0.7586 (m-80) REVERT: K 670 GLU cc_start: 0.7754 (OUTLIER) cc_final: 0.7339 (mp0) REVERT: K 715 LYS cc_start: 0.8644 (OUTLIER) cc_final: 0.8407 (ptpt) REVERT: K 726 GLN cc_start: 0.7511 (OUTLIER) cc_final: 0.7216 (pt0) REVERT: K 819 ARG cc_start: 0.8421 (OUTLIER) cc_final: 0.8126 (ttp-170) REVERT: K 838 GLU cc_start: 0.5929 (OUTLIER) cc_final: 0.5151 (mm-30) REVERT: L 63 GLU cc_start: 0.7791 (mm-30) cc_final: 0.7473 (mm-30) REVERT: L 86 GLU cc_start: 0.7266 (pm20) cc_final: 0.6669 (OUTLIER) REVERT: L 89 ASP cc_start: 0.6666 (p0) cc_final: 0.6259 (p0) REVERT: L 223 GLU cc_start: 0.7776 (OUTLIER) cc_final: 0.6773 (mp0) REVERT: L 267 ILE cc_start: 0.9244 (OUTLIER) cc_final: 0.8916 (pt) REVERT: L 308 LYS cc_start: 0.8105 (mtpt) cc_final: 0.7660 (ttmm) REVERT: L 416 THR cc_start: 0.8763 (OUTLIER) cc_final: 0.8473 (p) REVERT: L 764 GLU cc_start: 0.7835 (OUTLIER) cc_final: 0.6964 (tt0) REVERT: L 819 ARG cc_start: 0.8405 (OUTLIER) cc_final: 0.8032 (ttm110) REVERT: L 851 VAL cc_start: 0.7972 (t) cc_final: 0.7430 (p) REVERT: M 180 GLU cc_start: 0.8129 (OUTLIER) cc_final: 0.7380 (pm20) REVERT: N 24 GLU cc_start: 0.7476 (tp30) cc_final: 0.7233 (mm-30) REVERT: P 180 GLU cc_start: 0.8136 (OUTLIER) cc_final: 0.7384 (pm20) REVERT: Q 154 GLU cc_start: 0.8168 (OUTLIER) cc_final: 0.7373 (tt0) REVERT: Q 180 GLU cc_start: 0.7952 (OUTLIER) cc_final: 0.7720 (tp30) REVERT: R 24 GLU cc_start: 0.7478 (tp30) cc_final: 0.7236 (mm-30) REVERT: S 94 GLU cc_start: 0.7952 (OUTLIER) cc_final: 0.7719 (tm-30) REVERT: S 109 LEU cc_start: 0.8495 (OUTLIER) cc_final: 0.8253 (mp) REVERT: T 6 LYS cc_start: 0.8072 (mtpt) cc_final: 0.7857 (mtpp) REVERT: T 7 ASP cc_start: 0.8506 (OUTLIER) cc_final: 0.8231 (m-30) REVERT: T 78 GLU cc_start: 0.8122 (OUTLIER) cc_final: 0.7751 (tm-30) REVERT: U 37 LYS cc_start: 0.8816 (mmtt) cc_final: 0.8526 (mmtm) REVERT: U 78 GLU cc_start: 0.8082 (OUTLIER) cc_final: 0.7731 (tm-30) REVERT: V 94 GLU cc_start: 0.7956 (OUTLIER) cc_final: 0.7715 (tm-30) REVERT: V 109 LEU cc_start: 0.8512 (OUTLIER) cc_final: 0.8256 (mp) REVERT: W 7 ASP cc_start: 0.8518 (OUTLIER) cc_final: 0.8232 (m-30) REVERT: W 78 GLU cc_start: 0.8117 (OUTLIER) cc_final: 0.7747 (tm-30) REVERT: X 37 LYS cc_start: 0.8821 (mmtt) cc_final: 0.8529 (mmtm) REVERT: X 78 GLU cc_start: 0.8085 (OUTLIER) cc_final: 0.7728 (tm-30) REVERT: X 94 GLU cc_start: 0.7797 (OUTLIER) cc_final: 0.7594 (tt0) REVERT: Z 87 PHE cc_start: 0.8930 (OUTLIER) cc_final: 0.7218 (m-80) REVERT: a 15 GLU cc_start: 0.7950 (OUTLIER) cc_final: 0.7568 (mm-30) REVERT: a 20 ASP cc_start: 0.6874 (OUTLIER) cc_final: 0.6547 (m-30) REVERT: a 41 GLU cc_start: 0.7813 (OUTLIER) cc_final: 0.7511 (pt0) REVERT: a 87 PHE cc_start: 0.8839 (OUTLIER) cc_final: 0.8130 (m-80) REVERT: a 88 GLU cc_start: 0.7706 (OUTLIER) cc_final: 0.7372 (mt-10) REVERT: b 20 ASP cc_start: 0.6834 (OUTLIER) cc_final: 0.6555 (m-30) REVERT: b 60 LYS cc_start: 0.8160 (OUTLIER) cc_final: 0.7899 (ttpm) REVERT: c 87 PHE cc_start: 0.8925 (OUTLIER) cc_final: 0.7321 (m-80) REVERT: d 15 GLU cc_start: 0.7951 (OUTLIER) cc_final: 0.7569 (mm-30) REVERT: d 20 ASP cc_start: 0.6872 (OUTLIER) cc_final: 0.6548 (m-30) REVERT: d 41 GLU cc_start: 0.7814 (OUTLIER) cc_final: 0.7515 (pt0) REVERT: d 87 PHE cc_start: 0.8836 (OUTLIER) cc_final: 0.7988 (m-80) REVERT: e 12 GLU cc_start: 0.7772 (mm-30) cc_final: 0.7544 (mm-30) REVERT: e 90 ARG cc_start: 0.8176 (OUTLIER) cc_final: 0.7339 (ttp-170) REVERT: e 245 GLN cc_start: 0.8614 (OUTLIER) cc_final: 0.7417 (tm-30) REVERT: e 261 ASN cc_start: 0.6896 (OUTLIER) cc_final: 0.6680 (m110) REVERT: e 549 MET cc_start: 0.8693 (mtp) cc_final: 0.8407 (mtm) REVERT: f 90 ARG cc_start: 0.8211 (OUTLIER) cc_final: 0.7184 (ttp-170) REVERT: f 421 PHE cc_start: 0.1889 (OUTLIER) cc_final: 0.1579 (m-10) REVERT: g 184 MET cc_start: 0.7351 (OUTLIER) cc_final: 0.6872 (mtt) REVERT: g 245 GLN cc_start: 0.8621 (OUTLIER) cc_final: 0.8184 (tp40) REVERT: g 663 GLU cc_start: 0.7467 (mt-10) cc_final: 0.7246 (mt-10) REVERT: h 12 GLU cc_start: 0.7764 (mm-30) cc_final: 0.7534 (mm-30) REVERT: h 90 ARG cc_start: 0.8177 (OUTLIER) cc_final: 0.7349 (ttp-170) REVERT: h 111 MET cc_start: 0.8974 (mmm) cc_final: 0.8653 (mmm) REVERT: h 245 GLN cc_start: 0.8621 (OUTLIER) cc_final: 0.7416 (tm-30) REVERT: h 261 ASN cc_start: 0.6894 (OUTLIER) cc_final: 0.6675 (m110) REVERT: h 421 PHE cc_start: 0.1723 (OUTLIER) cc_final: 0.1319 (m-10) REVERT: h 549 MET cc_start: 0.8693 (mtp) cc_final: 0.8411 (mtm) REVERT: i 41 LYS cc_start: 0.8282 (mttt) cc_final: 0.8005 (mttm) REVERT: i 90 ARG cc_start: 0.8217 (OUTLIER) cc_final: 0.7174 (ttp-170) REVERT: i 421 PHE cc_start: 0.1879 (OUTLIER) cc_final: 0.1574 (m-10) REVERT: j 184 MET cc_start: 0.7349 (OUTLIER) cc_final: 0.6873 (mtt) REVERT: j 421 PHE cc_start: 0.1632 (OUTLIER) cc_final: 0.1259 (m-10) REVERT: j 663 GLU cc_start: 0.7450 (mt-10) cc_final: 0.7236 (mt-10) REVERT: k 13 GLU cc_start: 0.7730 (OUTLIER) cc_final: 0.7209 (mm-30) REVERT: l 13 GLU cc_start: 0.7606 (OUTLIER) cc_final: 0.7083 (mm-30) REVERT: l 114 GLN cc_start: 0.8026 (OUTLIER) cc_final: 0.7744 (mt0) REVERT: m 13 GLU cc_start: 0.7867 (OUTLIER) cc_final: 0.7467 (mt-10) REVERT: m 27 LEU cc_start: 0.8977 (mt) cc_final: 0.8733 (mt) REVERT: m 84 GLU cc_start: 0.8400 (tt0) cc_final: 0.7928 (tm-30) REVERT: n 13 GLU cc_start: 0.7728 (OUTLIER) cc_final: 0.7199 (mm-30) REVERT: o 13 GLU cc_start: 0.7611 (OUTLIER) cc_final: 0.7098 (mm-30) REVERT: p 13 GLU cc_start: 0.7870 (OUTLIER) cc_final: 0.7457 (mt-10) REVERT: p 27 LEU cc_start: 0.8977 (mt) cc_final: 0.8728 (mt) REVERT: p 116 THR cc_start: 0.8383 (p) cc_final: 0.8070 (t) outliers start: 467 outliers final: 178 residues processed: 1794 average time/residue: 1.8860 time to fit residues: 4884.2690 Evaluate side-chains 1645 residues out of total 15354 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 292 poor density : 1353 time to evaluate : 11.466 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 125 THR Chi-restraints excluded: chain A residue 364 LEU Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 378 ILE Chi-restraints excluded: chain A residue 380 GLN Chi-restraints excluded: chain A residue 388 GLU Chi-restraints excluded: chain A residue 468 VAL Chi-restraints excluded: chain A residue 503 MET Chi-restraints excluded: chain A residue 517 TYR Chi-restraints excluded: chain A residue 525 TYR Chi-restraints excluded: chain A residue 528 SER Chi-restraints excluded: chain A residue 535 GLN Chi-restraints excluded: chain B residue 161 ILE Chi-restraints excluded: chain B residue 335 THR Chi-restraints excluded: chain B residue 368 LEU Chi-restraints excluded: chain B residue 380 GLN Chi-restraints excluded: chain B residue 517 TYR Chi-restraints excluded: chain B residue 535 GLN Chi-restraints excluded: chain C residue 6 LYS Chi-restraints excluded: chain C residue 16 SER Chi-restraints excluded: chain C residue 110 ASP Chi-restraints excluded: chain C residue 123 ARG Chi-restraints excluded: chain C residue 160 ARG Chi-restraints excluded: chain C residue 171 VAL Chi-restraints excluded: chain C residue 230 ILE Chi-restraints excluded: chain C residue 239 ARG Chi-restraints excluded: chain C residue 356 LYS Chi-restraints excluded: chain C residue 359 ILE Chi-restraints excluded: chain C residue 378 ILE Chi-restraints excluded: chain C residue 468 VAL Chi-restraints excluded: chain C residue 521 MET Chi-restraints excluded: chain C residue 528 SER Chi-restraints excluded: chain D residue 125 THR Chi-restraints excluded: chain D residue 364 LEU Chi-restraints excluded: chain D residue 368 LEU Chi-restraints excluded: chain D residue 378 ILE Chi-restraints excluded: chain D residue 380 GLN Chi-restraints excluded: chain D residue 388 GLU Chi-restraints excluded: chain D residue 468 VAL Chi-restraints excluded: chain D residue 503 MET Chi-restraints excluded: chain D residue 517 TYR Chi-restraints excluded: chain D residue 525 TYR Chi-restraints excluded: chain D residue 528 SER Chi-restraints excluded: chain D residue 535 GLN Chi-restraints excluded: chain E residue 161 ILE Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 380 GLN Chi-restraints excluded: chain E residue 517 TYR Chi-restraints excluded: chain E residue 535 GLN Chi-restraints excluded: chain F residue 6 LYS Chi-restraints excluded: chain F residue 16 SER Chi-restraints excluded: chain F residue 110 ASP Chi-restraints excluded: chain F residue 123 ARG Chi-restraints excluded: chain F residue 160 ARG Chi-restraints excluded: chain F residue 171 VAL Chi-restraints excluded: chain F residue 230 ILE Chi-restraints excluded: chain F residue 239 ARG Chi-restraints excluded: chain F residue 356 LYS Chi-restraints excluded: chain F residue 359 ILE Chi-restraints excluded: chain F residue 378 ILE Chi-restraints excluded: chain F residue 468 VAL Chi-restraints excluded: chain F residue 521 MET Chi-restraints excluded: chain F residue 528 SER Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 223 GLU Chi-restraints excluded: chain G residue 267 ILE Chi-restraints excluded: chain G residue 345 ASP Chi-restraints excluded: chain G residue 389 VAL Chi-restraints excluded: chain G residue 416 THR Chi-restraints excluded: chain G residue 477 LEU Chi-restraints excluded: chain G residue 539 VAL Chi-restraints excluded: chain G residue 574 THR Chi-restraints excluded: chain G residue 584 GLU Chi-restraints excluded: chain G residue 591 GLU Chi-restraints excluded: chain G residue 615 SER Chi-restraints excluded: chain G residue 616 LEU Chi-restraints excluded: chain G residue 704 GLU Chi-restraints excluded: chain G residue 725 LYS Chi-restraints excluded: chain G residue 726 GLN Chi-restraints excluded: chain G residue 764 GLU Chi-restraints excluded: chain G residue 819 ARG Chi-restraints excluded: chain G residue 838 GLU Chi-restraints excluded: chain G residue 851 VAL Chi-restraints excluded: chain G residue 905 ASN Chi-restraints excluded: chain H residue 15 ASP Chi-restraints excluded: chain H residue 51 ARG Chi-restraints excluded: chain H residue 169 ASN Chi-restraints excluded: chain H residue 307 ASN Chi-restraints excluded: chain H residue 338 LEU Chi-restraints excluded: chain H residue 345 ASP Chi-restraints excluded: chain H residue 539 VAL Chi-restraints excluded: chain H residue 574 THR Chi-restraints excluded: chain H residue 615 SER Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 670 GLU Chi-restraints excluded: chain H residue 715 LYS Chi-restraints excluded: chain H residue 726 GLN Chi-restraints excluded: chain H residue 819 ARG Chi-restraints excluded: chain H residue 838 GLU Chi-restraints excluded: chain H residue 851 VAL Chi-restraints excluded: chain H residue 905 ASN Chi-restraints excluded: chain I residue 92 GLU Chi-restraints excluded: chain I residue 169 ASN Chi-restraints excluded: chain I residue 223 GLU Chi-restraints excluded: chain I residue 233 THR Chi-restraints excluded: chain I residue 267 ILE Chi-restraints excluded: chain I residue 338 LEU Chi-restraints excluded: chain I residue 345 ASP Chi-restraints excluded: chain I residue 362 ASP Chi-restraints excluded: chain I residue 416 THR Chi-restraints excluded: chain I residue 539 VAL Chi-restraints excluded: chain I residue 574 THR Chi-restraints excluded: chain I residue 764 GLU Chi-restraints excluded: chain I residue 819 ARG Chi-restraints excluded: chain I residue 905 ASN Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain J residue 223 GLU Chi-restraints excluded: chain J residue 267 ILE Chi-restraints excluded: chain J residue 332 LYS Chi-restraints excluded: chain J residue 345 ASP Chi-restraints excluded: chain J residue 389 VAL Chi-restraints excluded: chain J residue 416 THR Chi-restraints excluded: chain J residue 539 VAL Chi-restraints excluded: chain J residue 574 THR Chi-restraints excluded: chain J residue 584 GLU Chi-restraints excluded: chain J residue 591 GLU Chi-restraints excluded: chain J residue 615 SER Chi-restraints excluded: chain J residue 616 LEU Chi-restraints excluded: chain J residue 704 GLU Chi-restraints excluded: chain J residue 725 LYS Chi-restraints excluded: chain J residue 726 GLN Chi-restraints excluded: chain J residue 764 GLU Chi-restraints excluded: chain J residue 819 ARG Chi-restraints excluded: chain J residue 838 GLU Chi-restraints excluded: chain J residue 851 VAL Chi-restraints excluded: chain J residue 905 ASN Chi-restraints excluded: chain K residue 15 ASP Chi-restraints excluded: chain K residue 51 ARG Chi-restraints excluded: chain K residue 169 ASN Chi-restraints excluded: chain K residue 307 ASN Chi-restraints excluded: chain K residue 338 LEU Chi-restraints excluded: chain K residue 345 ASP Chi-restraints excluded: chain K residue 416 THR Chi-restraints excluded: chain K residue 539 VAL Chi-restraints excluded: chain K residue 574 THR Chi-restraints excluded: chain K residue 615 SER Chi-restraints excluded: chain K residue 616 LEU Chi-restraints excluded: chain K residue 670 GLU Chi-restraints excluded: chain K residue 715 LYS Chi-restraints excluded: chain K residue 726 GLN Chi-restraints excluded: chain K residue 819 ARG Chi-restraints excluded: chain K residue 838 GLU Chi-restraints excluded: chain K residue 851 VAL Chi-restraints excluded: chain K residue 905 ASN Chi-restraints excluded: chain L residue 92 GLU Chi-restraints excluded: chain L residue 169 ASN Chi-restraints excluded: chain L residue 223 GLU Chi-restraints excluded: chain L residue 233 THR Chi-restraints excluded: chain L residue 267 ILE Chi-restraints excluded: chain L residue 338 LEU Chi-restraints excluded: chain L residue 345 ASP Chi-restraints excluded: chain L residue 362 ASP Chi-restraints excluded: chain L residue 416 THR Chi-restraints excluded: chain L residue 539 VAL Chi-restraints excluded: chain L residue 574 THR Chi-restraints excluded: chain L residue 636 SER Chi-restraints excluded: chain L residue 764 GLU Chi-restraints excluded: chain L residue 819 ARG Chi-restraints excluded: chain L residue 905 ASN Chi-restraints excluded: chain M residue 47 GLU Chi-restraints excluded: chain M residue 85 VAL Chi-restraints excluded: chain M residue 86 THR Chi-restraints excluded: chain M residue 147 MET Chi-restraints excluded: chain M residue 157 GLU Chi-restraints excluded: chain M residue 171 ASP Chi-restraints excluded: chain M residue 180 GLU Chi-restraints excluded: chain N residue 85 VAL Chi-restraints excluded: chain O residue 171 ASP Chi-restraints excluded: chain O residue 209 ASN Chi-restraints excluded: chain O residue 218 GLU Chi-restraints excluded: chain P residue 47 GLU Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 88 ASP Chi-restraints excluded: chain P residue 147 MET Chi-restraints excluded: chain P residue 157 GLU Chi-restraints excluded: chain P residue 171 ASP Chi-restraints excluded: chain P residue 180 GLU Chi-restraints excluded: chain Q residue 154 GLU Chi-restraints excluded: chain Q residue 171 ASP Chi-restraints excluded: chain Q residue 180 GLU Chi-restraints excluded: chain Q residue 218 GLU Chi-restraints excluded: chain R residue 85 VAL Chi-restraints excluded: chain S residue 7 ASP Chi-restraints excluded: chain S residue 23 ILE Chi-restraints excluded: chain S residue 66 SER Chi-restraints excluded: chain S residue 94 GLU Chi-restraints excluded: chain S residue 109 LEU Chi-restraints excluded: chain T residue 7 ASP Chi-restraints excluded: chain T residue 66 SER Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain U residue 66 SER Chi-restraints excluded: chain U residue 78 GLU Chi-restraints excluded: chain U residue 88 GLU Chi-restraints excluded: chain U residue 97 ASP Chi-restraints excluded: chain V residue 7 ASP Chi-restraints excluded: chain V residue 23 ILE Chi-restraints excluded: chain V residue 66 SER Chi-restraints excluded: chain V residue 94 GLU Chi-restraints excluded: chain V residue 109 LEU Chi-restraints excluded: chain W residue 7 ASP Chi-restraints excluded: chain W residue 66 SER Chi-restraints excluded: chain W residue 78 GLU Chi-restraints excluded: chain X residue 66 SER Chi-restraints excluded: chain X residue 78 GLU Chi-restraints excluded: chain X residue 88 GLU Chi-restraints excluded: chain X residue 94 GLU Chi-restraints excluded: chain Y residue 3 THR Chi-restraints excluded: chain Y residue 88 GLU Chi-restraints excluded: chain Z residue 87 PHE Chi-restraints excluded: chain Z residue 88 GLU Chi-restraints excluded: chain Z residue 95 THR Chi-restraints excluded: chain a residue 3 THR Chi-restraints excluded: chain a residue 15 GLU Chi-restraints excluded: chain a residue 20 ASP Chi-restraints excluded: chain a residue 41 GLU Chi-restraints excluded: chain a residue 87 PHE Chi-restraints excluded: chain a residue 88 GLU Chi-restraints excluded: chain a residue 95 THR Chi-restraints excluded: chain b residue 20 ASP Chi-restraints excluded: chain b residue 60 LYS Chi-restraints excluded: chain b residue 88 GLU Chi-restraints excluded: chain c residue 87 PHE Chi-restraints excluded: chain c residue 95 THR Chi-restraints excluded: chain d residue 3 THR Chi-restraints excluded: chain d residue 15 GLU Chi-restraints excluded: chain d residue 20 ASP Chi-restraints excluded: chain d residue 41 GLU Chi-restraints excluded: chain d residue 87 PHE Chi-restraints excluded: chain d residue 95 THR Chi-restraints excluded: chain e residue 40 THR Chi-restraints excluded: chain e residue 77 VAL Chi-restraints excluded: chain e residue 90 ARG Chi-restraints excluded: chain e residue 245 GLN Chi-restraints excluded: chain e residue 261 ASN Chi-restraints excluded: chain e residue 494 LEU Chi-restraints excluded: chain f residue 88 GLU Chi-restraints excluded: chain f residue 90 ARG Chi-restraints excluded: chain f residue 105 MET Chi-restraints excluded: chain f residue 133 ASP Chi-restraints excluded: chain f residue 151 VAL Chi-restraints excluded: chain f residue 421 PHE Chi-restraints excluded: chain g residue 133 ASP Chi-restraints excluded: chain g residue 151 VAL Chi-restraints excluded: chain g residue 184 MET Chi-restraints excluded: chain g residue 245 GLN Chi-restraints excluded: chain g residue 494 LEU Chi-restraints excluded: chain h residue 40 THR Chi-restraints excluded: chain h residue 77 VAL Chi-restraints excluded: chain h residue 90 ARG Chi-restraints excluded: chain h residue 245 GLN Chi-restraints excluded: chain h residue 261 ASN Chi-restraints excluded: chain h residue 421 PHE Chi-restraints excluded: chain h residue 494 LEU Chi-restraints excluded: chain i residue 88 GLU Chi-restraints excluded: chain i residue 90 ARG Chi-restraints excluded: chain i residue 105 MET Chi-restraints excluded: chain i residue 133 ASP Chi-restraints excluded: chain i residue 151 VAL Chi-restraints excluded: chain i residue 421 PHE Chi-restraints excluded: chain i residue 494 LEU Chi-restraints excluded: chain j residue 40 THR Chi-restraints excluded: chain j residue 151 VAL Chi-restraints excluded: chain j residue 184 MET Chi-restraints excluded: chain j residue 421 PHE Chi-restraints excluded: chain j residue 494 LEU Chi-restraints excluded: chain k residue 13 GLU Chi-restraints excluded: chain k residue 54 LYS Chi-restraints excluded: chain k residue 127 ILE Chi-restraints excluded: chain l residue 13 GLU Chi-restraints excluded: chain l residue 114 GLN Chi-restraints excluded: chain l residue 127 ILE Chi-restraints excluded: chain m residue 13 GLU Chi-restraints excluded: chain m residue 29 LEU Chi-restraints excluded: chain m residue 54 LYS Chi-restraints excluded: chain n residue 13 GLU Chi-restraints excluded: chain n residue 54 LYS Chi-restraints excluded: chain n residue 127 ILE Chi-restraints excluded: chain o residue 13 GLU Chi-restraints excluded: chain o residue 127 ILE Chi-restraints excluded: chain p residue 13 GLU Chi-restraints excluded: chain p residue 29 LEU Chi-restraints excluded: chain p residue 54 LYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1698 random chunks: chunk 1366 optimal weight: 6.9990 chunk 931 optimal weight: 1.9990 chunk 23 optimal weight: 7.9990 chunk 1222 optimal weight: 0.9980 chunk 677 optimal weight: 10.0000 chunk 1400 optimal weight: 10.0000 chunk 1134 optimal weight: 3.9990 chunk 1 optimal weight: 0.6980 chunk 838 optimal weight: 10.0000 chunk 1473 optimal weight: 8.9990 chunk 414 optimal weight: 1.9990 overall best weight: 1.9386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 439 HIS G 307 ASN G 645 HIS ** G 698 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 645 HIS H 694 GLN H 905 ASN I 645 HIS J 307 ASN J 645 HIS ** J 698 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 645 HIS K 694 GLN K 905 ASN L 645 HIS N 92 ASN O 92 ASN Q 92 ASN U 59 ASN X 59 ASN e 659 GLN h 259 ASN h 659 GLN j 486 ASN l 114 GLN m 53 GLN m 114 GLN o 114 GLN p 53 GLN p 114 GLN Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7956 moved from start: 0.3523 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 138024 Z= 0.184 Angle : 0.514 9.379 187164 Z= 0.281 Chirality : 0.043 0.148 20922 Planarity : 0.005 0.071 24330 Dihedral : 4.625 23.531 18264 Min Nonbonded Distance : 2.162 Molprobity Statistics. All-atom Clashscore : 3.77 Ramachandran Plot: Outliers : 0.07 % Allowed : 2.86 % Favored : 97.07 % Rotamer: Outliers : 3.32 % Allowed : 13.03 % Favored : 83.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.09 (0.06), residues: 17046 helix: 1.57 (0.08), residues: 4836 sheet: 0.72 (0.09), residues: 3528 loop : -1.14 (0.06), residues: 8682 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.070 0.001 TRP G 795 HIS 0.007 0.001 HIS J 827 PHE 0.020 0.002 PHE T 8 TYR 0.019 0.001 TYR P 104 ARG 0.009 0.000 ARG B 123 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34092 Ramachandran restraints generated. 17046 Oldfield, 0 Emsley, 17046 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34092 Ramachandran restraints generated. 17046 Oldfield, 0 Emsley, 17046 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1958 residues out of total 15354 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 486 poor density : 1472 time to evaluate : 11.498 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: A 89 LYS cc_start: 0.8168 (OUTLIER) cc_final: 0.7641 (mttm) REVERT: A 134 LYS cc_start: 0.5636 (mmtt) cc_final: 0.5328 (tppp) REVERT: A 300 LYS cc_start: 0.7033 (mttt) cc_final: 0.5802 (tptp) REVERT: A 364 LEU cc_start: 0.8369 (OUTLIER) cc_final: 0.8157 (mm) REVERT: A 365 GLU cc_start: 0.7189 (mm-30) cc_final: 0.6389 (mt-10) REVERT: A 378 ILE cc_start: 0.7132 (OUTLIER) cc_final: 0.6551 (mp) REVERT: A 380 GLN cc_start: 0.7650 (OUTLIER) cc_final: 0.7418 (mp10) REVERT: A 388 GLU cc_start: 0.7630 (OUTLIER) cc_final: 0.7182 (tm-30) REVERT: A 517 TYR cc_start: 0.7673 (OUTLIER) cc_final: 0.7106 (m-80) REVERT: A 521 MET cc_start: 0.7635 (mmt) cc_final: 0.7331 (mmm) REVERT: A 547 ILE cc_start: 0.7801 (mm) cc_final: 0.7516 (mm) REVERT: B 178 LYS cc_start: 0.6533 (mttt) cc_final: 0.6222 (tptt) REVERT: B 188 ARG cc_start: 0.6009 (ptt-90) cc_final: 0.5122 (ppt170) REVERT: B 300 LYS cc_start: 0.6916 (mttt) cc_final: 0.5622 (tppt) REVERT: B 375 GLU cc_start: 0.7178 (OUTLIER) cc_final: 0.6937 (mt-10) REVERT: B 395 GLU cc_start: 0.8797 (OUTLIER) cc_final: 0.7623 (mp0) REVERT: B 517 TYR cc_start: 0.7601 (OUTLIER) cc_final: 0.6905 (m-10) REVERT: C 134 LYS cc_start: 0.5332 (mmtt) cc_final: 0.4824 (tptp) REVERT: C 160 ARG cc_start: 0.6239 (OUTLIER) cc_final: 0.5238 (ttm170) REVERT: C 188 ARG cc_start: 0.6025 (ptt-90) cc_final: 0.5129 (ptt180) REVERT: C 230 ILE cc_start: 0.7892 (OUTLIER) cc_final: 0.7631 (mt) REVERT: C 239 ARG cc_start: 0.7624 (OUTLIER) cc_final: 0.7055 (mmp80) REVERT: C 373 ASP cc_start: 0.7410 (t0) cc_final: 0.7206 (t0) REVERT: C 380 GLN cc_start: 0.7587 (OUTLIER) cc_final: 0.7382 (mp10) REVERT: C 517 TYR cc_start: 0.7795 (OUTLIER) cc_final: 0.7352 (m-10) REVERT: D 89 LYS cc_start: 0.8162 (OUTLIER) cc_final: 0.7630 (mttm) REVERT: D 134 LYS cc_start: 0.5631 (mmtt) cc_final: 0.5323 (tppp) REVERT: D 300 LYS cc_start: 0.7022 (mttt) cc_final: 0.5799 (tptp) REVERT: D 364 LEU cc_start: 0.8372 (OUTLIER) cc_final: 0.8159 (mm) REVERT: D 365 GLU cc_start: 0.7192 (mm-30) cc_final: 0.6392 (mt-10) REVERT: D 378 ILE cc_start: 0.7163 (OUTLIER) cc_final: 0.6585 (mp) REVERT: D 380 GLN cc_start: 0.7644 (OUTLIER) cc_final: 0.7418 (mp10) REVERT: D 388 GLU cc_start: 0.7554 (OUTLIER) cc_final: 0.7105 (tm-30) REVERT: D 517 TYR cc_start: 0.7670 (OUTLIER) cc_final: 0.7104 (m-80) REVERT: D 521 MET cc_start: 0.7635 (mmt) cc_final: 0.7329 (mmm) REVERT: E 178 LYS cc_start: 0.6532 (mttt) cc_final: 0.6221 (tptt) REVERT: E 188 ARG cc_start: 0.6003 (ptt-90) cc_final: 0.5121 (ppt170) REVERT: E 300 LYS cc_start: 0.6907 (mttt) cc_final: 0.5623 (tppt) REVERT: E 375 GLU cc_start: 0.7169 (OUTLIER) cc_final: 0.6966 (mt-10) REVERT: E 395 GLU cc_start: 0.8798 (OUTLIER) cc_final: 0.7624 (mp0) REVERT: E 517 TYR cc_start: 0.7599 (OUTLIER) cc_final: 0.6904 (m-10) REVERT: F 91 GLN cc_start: 0.8358 (OUTLIER) cc_final: 0.8127 (mt0) REVERT: F 134 LYS cc_start: 0.5354 (mmtt) cc_final: 0.4827 (tptp) REVERT: F 160 ARG cc_start: 0.6236 (OUTLIER) cc_final: 0.5237 (ttm170) REVERT: F 188 ARG cc_start: 0.6039 (ptt-90) cc_final: 0.5141 (ptt180) REVERT: F 230 ILE cc_start: 0.7885 (OUTLIER) cc_final: 0.7624 (mt) REVERT: F 239 ARG cc_start: 0.7626 (OUTLIER) cc_final: 0.7057 (mmp80) REVERT: F 373 ASP cc_start: 0.7416 (t0) cc_final: 0.7205 (t0) REVERT: F 380 GLN cc_start: 0.7585 (OUTLIER) cc_final: 0.7380 (mp10) REVERT: F 517 TYR cc_start: 0.7727 (OUTLIER) cc_final: 0.7288 (m-10) REVERT: G 223 GLU cc_start: 0.7648 (OUTLIER) cc_final: 0.6889 (mp0) REVERT: G 257 GLU cc_start: 0.8108 (mp0) cc_final: 0.7615 (mp0) REVERT: G 267 ILE cc_start: 0.9176 (pp) cc_final: 0.8878 (pt) REVERT: G 354 LYS cc_start: 0.8348 (ttmt) cc_final: 0.8061 (mtpt) REVERT: G 389 VAL cc_start: 0.8697 (OUTLIER) cc_final: 0.8460 (m) REVERT: G 591 GLU cc_start: 0.8035 (OUTLIER) cc_final: 0.7486 (pm20) REVERT: G 676 ASP cc_start: 0.8118 (p0) cc_final: 0.7638 (p0) REVERT: G 728 ASN cc_start: 0.7078 (t0) cc_final: 0.6786 (t0) REVERT: G 764 GLU cc_start: 0.7863 (OUTLIER) cc_final: 0.7333 (tp30) REVERT: G 819 ARG cc_start: 0.8339 (OUTLIER) cc_final: 0.8126 (ttp-170) REVERT: G 834 LEU cc_start: 0.6793 (OUTLIER) cc_final: 0.6257 (mt) REVERT: H 38 GLU cc_start: 0.7464 (mt-10) cc_final: 0.7222 (mt-10) REVERT: H 107 GLN cc_start: 0.8559 (OUTLIER) cc_final: 0.8193 (mm-40) REVERT: H 169 ASN cc_start: 0.6928 (OUTLIER) cc_final: 0.6395 (m110) REVERT: H 223 GLU cc_start: 0.7870 (OUTLIER) cc_final: 0.7590 (mp0) REVERT: H 500 MET cc_start: 0.8460 (mmm) cc_final: 0.8146 (mmm) REVERT: H 527 TYR cc_start: 0.8064 (m-80) cc_final: 0.7621 (m-80) REVERT: H 670 GLU cc_start: 0.7744 (OUTLIER) cc_final: 0.7333 (mp0) REVERT: H 726 GLN cc_start: 0.7479 (OUTLIER) cc_final: 0.7183 (pt0) REVERT: H 819 ARG cc_start: 0.8445 (OUTLIER) cc_final: 0.8203 (ttp-170) REVERT: H 838 GLU cc_start: 0.5921 (OUTLIER) cc_final: 0.5239 (mm-30) REVERT: I 63 GLU cc_start: 0.7738 (mm-30) cc_final: 0.7428 (mm-30) REVERT: I 89 ASP cc_start: 0.6663 (p0) cc_final: 0.6280 (p0) REVERT: I 223 GLU cc_start: 0.7761 (OUTLIER) cc_final: 0.6751 (mp0) REVERT: I 267 ILE cc_start: 0.9240 (OUTLIER) cc_final: 0.8925 (pt) REVERT: I 308 LYS cc_start: 0.8135 (mtpt) cc_final: 0.7685 (ttmm) REVERT: I 416 THR cc_start: 0.8750 (OUTLIER) cc_final: 0.8482 (p) REVERT: I 819 ARG cc_start: 0.8429 (OUTLIER) cc_final: 0.8088 (ttm110) REVERT: I 851 VAL cc_start: 0.7918 (t) cc_final: 0.7407 (p) REVERT: J 223 GLU cc_start: 0.7648 (OUTLIER) cc_final: 0.6888 (mp0) REVERT: J 257 GLU cc_start: 0.8112 (mp0) cc_final: 0.7616 (mp0) REVERT: J 267 ILE cc_start: 0.9174 (pp) cc_final: 0.8877 (pt) REVERT: J 354 LYS cc_start: 0.8340 (ttmt) cc_final: 0.8051 (mtpt) REVERT: J 389 VAL cc_start: 0.8696 (OUTLIER) cc_final: 0.8460 (m) REVERT: J 591 GLU cc_start: 0.8046 (OUTLIER) cc_final: 0.7491 (pm20) REVERT: J 728 ASN cc_start: 0.7076 (t0) cc_final: 0.6789 (t0) REVERT: J 764 GLU cc_start: 0.7848 (OUTLIER) cc_final: 0.7315 (tp30) REVERT: J 819 ARG cc_start: 0.8343 (OUTLIER) cc_final: 0.8126 (ttp-170) REVERT: J 834 LEU cc_start: 0.6794 (OUTLIER) cc_final: 0.6258 (mt) REVERT: K 38 GLU cc_start: 0.7467 (mt-10) cc_final: 0.7221 (mt-10) REVERT: K 107 GLN cc_start: 0.8558 (OUTLIER) cc_final: 0.8193 (mm-40) REVERT: K 169 ASN cc_start: 0.6968 (OUTLIER) cc_final: 0.6409 (m110) REVERT: K 223 GLU cc_start: 0.7871 (OUTLIER) cc_final: 0.7591 (mp0) REVERT: K 500 MET cc_start: 0.8462 (mmm) cc_final: 0.8155 (mmm) REVERT: K 527 TYR cc_start: 0.8066 (m-80) cc_final: 0.7614 (m-80) REVERT: K 670 GLU cc_start: 0.7742 (OUTLIER) cc_final: 0.7336 (mp0) REVERT: K 726 GLN cc_start: 0.7476 (OUTLIER) cc_final: 0.7183 (pt0) REVERT: K 819 ARG cc_start: 0.8443 (OUTLIER) cc_final: 0.8201 (ttp-170) REVERT: K 838 GLU cc_start: 0.5919 (OUTLIER) cc_final: 0.5241 (mm-30) REVERT: L 63 GLU cc_start: 0.7738 (mm-30) cc_final: 0.7428 (mm-30) REVERT: L 89 ASP cc_start: 0.6658 (p0) cc_final: 0.6279 (p0) REVERT: L 223 GLU cc_start: 0.7760 (OUTLIER) cc_final: 0.6751 (mp0) REVERT: L 257 GLU cc_start: 0.8102 (mp0) cc_final: 0.7608 (mp0) REVERT: L 267 ILE cc_start: 0.9242 (OUTLIER) cc_final: 0.8924 (pt) REVERT: L 308 LYS cc_start: 0.8140 (mtpt) cc_final: 0.7689 (ttmm) REVERT: L 416 THR cc_start: 0.8736 (OUTLIER) cc_final: 0.8463 (p) REVERT: L 764 GLU cc_start: 0.7819 (OUTLIER) cc_final: 0.6984 (tt0) REVERT: L 819 ARG cc_start: 0.8428 (OUTLIER) cc_final: 0.8085 (ttm110) REVERT: L 851 VAL cc_start: 0.7896 (t) cc_final: 0.7377 (p) REVERT: M 180 GLU cc_start: 0.8106 (OUTLIER) cc_final: 0.7375 (pm20) REVERT: N 24 GLU cc_start: 0.7514 (tp30) cc_final: 0.7282 (mm-30) REVERT: N 225 GLN cc_start: 0.8021 (pt0) cc_final: 0.7806 (mt0) REVERT: P 180 GLU cc_start: 0.8110 (OUTLIER) cc_final: 0.7377 (pm20) REVERT: Q 180 GLU cc_start: 0.8009 (OUTLIER) cc_final: 0.7789 (tp30) REVERT: R 24 GLU cc_start: 0.7515 (tp30) cc_final: 0.7281 (mm-30) REVERT: R 225 GLN cc_start: 0.8017 (pt0) cc_final: 0.7808 (mt0) REVERT: S 94 GLU cc_start: 0.7955 (OUTLIER) cc_final: 0.7723 (tm-30) REVERT: S 109 LEU cc_start: 0.8444 (OUTLIER) cc_final: 0.8212 (mp) REVERT: T 6 LYS cc_start: 0.8062 (mtpt) cc_final: 0.7847 (mtpp) REVERT: T 7 ASP cc_start: 0.8529 (OUTLIER) cc_final: 0.8234 (m-30) REVERT: T 78 GLU cc_start: 0.8096 (OUTLIER) cc_final: 0.7756 (tm-30) REVERT: T 94 GLU cc_start: 0.7983 (OUTLIER) cc_final: 0.7723 (tt0) REVERT: U 37 LYS cc_start: 0.8818 (mmtt) cc_final: 0.8529 (mmtm) REVERT: U 78 GLU cc_start: 0.8094 (OUTLIER) cc_final: 0.7740 (tm-30) REVERT: V 94 GLU cc_start: 0.7953 (OUTLIER) cc_final: 0.7720 (tm-30) REVERT: V 109 LEU cc_start: 0.8544 (OUTLIER) cc_final: 0.8302 (mp) REVERT: W 7 ASP cc_start: 0.8536 (OUTLIER) cc_final: 0.8246 (m-30) REVERT: W 78 GLU cc_start: 0.8091 (OUTLIER) cc_final: 0.7752 (tm-30) REVERT: W 94 GLU cc_start: 0.7985 (OUTLIER) cc_final: 0.7726 (tt0) REVERT: X 37 LYS cc_start: 0.8817 (mmtt) cc_final: 0.8524 (mmtm) REVERT: X 78 GLU cc_start: 0.8090 (OUTLIER) cc_final: 0.7740 (tm-30) REVERT: X 94 GLU cc_start: 0.7803 (OUTLIER) cc_final: 0.7591 (tt0) REVERT: Y 60 LYS cc_start: 0.8191 (OUTLIER) cc_final: 0.7903 (tttm) REVERT: Z 87 PHE cc_start: 0.8921 (OUTLIER) cc_final: 0.7219 (m-80) REVERT: a 15 GLU cc_start: 0.7970 (OUTLIER) cc_final: 0.7579 (mm-30) REVERT: a 20 ASP cc_start: 0.6908 (OUTLIER) cc_final: 0.6586 (m-30) REVERT: a 41 GLU cc_start: 0.7724 (OUTLIER) cc_final: 0.7439 (pt0) REVERT: a 87 PHE cc_start: 0.8848 (OUTLIER) cc_final: 0.8003 (m-80) REVERT: b 20 ASP cc_start: 0.6907 (OUTLIER) cc_final: 0.6615 (m-30) REVERT: b 60 LYS cc_start: 0.8137 (OUTLIER) cc_final: 0.7880 (ttpm) REVERT: c 87 PHE cc_start: 0.8937 (OUTLIER) cc_final: 0.7336 (m-80) REVERT: d 15 GLU cc_start: 0.7970 (OUTLIER) cc_final: 0.7580 (mm-30) REVERT: d 20 ASP cc_start: 0.6907 (OUTLIER) cc_final: 0.6588 (m-30) REVERT: d 41 GLU cc_start: 0.7724 (OUTLIER) cc_final: 0.7437 (pt0) REVERT: d 87 PHE cc_start: 0.8831 (OUTLIER) cc_final: 0.7981 (m-80) REVERT: e 12 GLU cc_start: 0.7744 (mm-30) cc_final: 0.7522 (mm-30) REVERT: e 89 ASN cc_start: 0.7639 (t0) cc_final: 0.7201 (t0) REVERT: e 90 ARG cc_start: 0.8166 (OUTLIER) cc_final: 0.7674 (ttp-170) REVERT: e 245 GLN cc_start: 0.8616 (OUTLIER) cc_final: 0.7431 (tm-30) REVERT: e 421 PHE cc_start: 0.2006 (OUTLIER) cc_final: 0.1643 (m-10) REVERT: e 549 MET cc_start: 0.8690 (mtp) cc_final: 0.8438 (mtm) REVERT: f 90 ARG cc_start: 0.8209 (OUTLIER) cc_final: 0.7132 (ttp-170) REVERT: f 421 PHE cc_start: 0.2139 (OUTLIER) cc_final: 0.1784 (m-10) REVERT: g 184 MET cc_start: 0.7351 (OUTLIER) cc_final: 0.6868 (mtt) REVERT: g 245 GLN cc_start: 0.8620 (OUTLIER) cc_final: 0.8208 (tp40) REVERT: h 12 GLU cc_start: 0.7739 (mm-30) cc_final: 0.7511 (mm-30) REVERT: h 89 ASN cc_start: 0.7636 (t0) cc_final: 0.7196 (t0) REVERT: h 90 ARG cc_start: 0.8169 (OUTLIER) cc_final: 0.7675 (ttp-170) REVERT: h 111 MET cc_start: 0.8954 (mmm) cc_final: 0.8639 (mmm) REVERT: h 245 GLN cc_start: 0.8624 (OUTLIER) cc_final: 0.7428 (tm-30) REVERT: h 549 MET cc_start: 0.8696 (mtp) cc_final: 0.8441 (mtm) REVERT: i 41 LYS cc_start: 0.8292 (mttt) cc_final: 0.7978 (mttm) REVERT: i 90 ARG cc_start: 0.8216 (OUTLIER) cc_final: 0.7128 (ttp-170) REVERT: i 421 PHE cc_start: 0.1975 (OUTLIER) cc_final: 0.1610 (m-10) REVERT: j 184 MET cc_start: 0.7352 (OUTLIER) cc_final: 0.6869 (mtt) REVERT: j 375 ASP cc_start: 0.7366 (m-30) cc_final: 0.7085 (p0) REVERT: j 421 PHE cc_start: 0.1543 (OUTLIER) cc_final: 0.1317 (m-10) REVERT: k 13 GLU cc_start: 0.7731 (OUTLIER) cc_final: 0.7181 (mm-30) REVERT: l 13 GLU cc_start: 0.7517 (OUTLIER) cc_final: 0.6961 (mm-30) REVERT: l 116 THR cc_start: 0.8443 (p) cc_final: 0.8194 (p) REVERT: m 13 GLU cc_start: 0.7856 (OUTLIER) cc_final: 0.7459 (mt-10) REVERT: m 27 LEU cc_start: 0.8942 (mt) cc_final: 0.8719 (mt) REVERT: m 84 GLU cc_start: 0.8394 (OUTLIER) cc_final: 0.7927 (tm-30) REVERT: n 13 GLU cc_start: 0.7728 (OUTLIER) cc_final: 0.7187 (mm-30) REVERT: o 13 GLU cc_start: 0.7527 (OUTLIER) cc_final: 0.6968 (mm-30) REVERT: p 13 GLU cc_start: 0.7859 (OUTLIER) cc_final: 0.7457 (mt-10) REVERT: p 27 LEU cc_start: 0.8942 (mt) cc_final: 0.8684 (mt) REVERT: p 84 GLU cc_start: 0.8387 (OUTLIER) cc_final: 0.7932 (tm-30) REVERT: p 116 THR cc_start: 0.8372 (p) cc_final: 0.8097 (t) outliers start: 486 outliers final: 206 residues processed: 1795 average time/residue: 1.8811 time to fit residues: 4884.1552 Evaluate side-chains 1688 residues out of total 15354 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 320 poor density : 1368 time to evaluate : 11.051 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 89 LYS Chi-restraints excluded: chain A residue 125 THR Chi-restraints excluded: chain A residue 335 THR Chi-restraints excluded: chain A residue 364 LEU Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 378 ILE Chi-restraints excluded: chain A residue 380 GLN Chi-restraints excluded: chain A residue 388 GLU Chi-restraints excluded: chain A residue 468 VAL Chi-restraints excluded: chain A residue 503 MET Chi-restraints excluded: chain A residue 517 TYR Chi-restraints excluded: chain A residue 528 SER Chi-restraints excluded: chain A residue 535 GLN Chi-restraints excluded: chain B residue 161 ILE Chi-restraints excluded: chain B residue 171 VAL Chi-restraints excluded: chain B residue 205 ILE Chi-restraints excluded: chain B residue 368 LEU Chi-restraints excluded: chain B residue 375 GLU Chi-restraints excluded: chain B residue 380 GLN Chi-restraints excluded: chain B residue 395 GLU Chi-restraints excluded: chain B residue 517 TYR Chi-restraints excluded: chain C residue 6 LYS Chi-restraints excluded: chain C residue 110 ASP Chi-restraints excluded: chain C residue 123 ARG Chi-restraints excluded: chain C residue 160 ARG Chi-restraints excluded: chain C residue 171 VAL Chi-restraints excluded: chain C residue 205 ILE Chi-restraints excluded: chain C residue 230 ILE Chi-restraints excluded: chain C residue 239 ARG Chi-restraints excluded: chain C residue 359 ILE Chi-restraints excluded: chain C residue 368 LEU Chi-restraints excluded: chain C residue 378 ILE Chi-restraints excluded: chain C residue 380 GLN Chi-restraints excluded: chain C residue 468 VAL Chi-restraints excluded: chain C residue 517 TYR Chi-restraints excluded: chain C residue 528 SER Chi-restraints excluded: chain D residue 70 ILE Chi-restraints excluded: chain D residue 89 LYS Chi-restraints excluded: chain D residue 125 THR Chi-restraints excluded: chain D residue 335 THR Chi-restraints excluded: chain D residue 364 LEU Chi-restraints excluded: chain D residue 368 LEU Chi-restraints excluded: chain D residue 378 ILE Chi-restraints excluded: chain D residue 380 GLN Chi-restraints excluded: chain D residue 388 GLU Chi-restraints excluded: chain D residue 468 VAL Chi-restraints excluded: chain D residue 503 MET Chi-restraints excluded: chain D residue 517 TYR Chi-restraints excluded: chain D residue 528 SER Chi-restraints excluded: chain E residue 110 ASP Chi-restraints excluded: chain E residue 161 ILE Chi-restraints excluded: chain E residue 171 VAL Chi-restraints excluded: chain E residue 205 ILE Chi-restraints excluded: chain E residue 335 THR Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 375 GLU Chi-restraints excluded: chain E residue 380 GLN Chi-restraints excluded: chain E residue 395 GLU Chi-restraints excluded: chain E residue 517 TYR Chi-restraints excluded: chain F residue 6 LYS Chi-restraints excluded: chain F residue 91 GLN Chi-restraints excluded: chain F residue 110 ASP Chi-restraints excluded: chain F residue 123 ARG Chi-restraints excluded: chain F residue 160 ARG Chi-restraints excluded: chain F residue 171 VAL Chi-restraints excluded: chain F residue 205 ILE Chi-restraints excluded: chain F residue 230 ILE Chi-restraints excluded: chain F residue 239 ARG Chi-restraints excluded: chain F residue 359 ILE Chi-restraints excluded: chain F residue 368 LEU Chi-restraints excluded: chain F residue 378 ILE Chi-restraints excluded: chain F residue 380 GLN Chi-restraints excluded: chain F residue 468 VAL Chi-restraints excluded: chain F residue 517 TYR Chi-restraints excluded: chain F residue 528 SER Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 182 ASP Chi-restraints excluded: chain G residue 223 GLU Chi-restraints excluded: chain G residue 345 ASP Chi-restraints excluded: chain G residue 389 VAL Chi-restraints excluded: chain G residue 477 LEU Chi-restraints excluded: chain G residue 539 VAL Chi-restraints excluded: chain G residue 542 SER Chi-restraints excluded: chain G residue 574 THR Chi-restraints excluded: chain G residue 584 GLU Chi-restraints excluded: chain G residue 591 GLU Chi-restraints excluded: chain G residue 604 ASP Chi-restraints excluded: chain G residue 615 SER Chi-restraints excluded: chain G residue 616 LEU Chi-restraints excluded: chain G residue 764 GLU Chi-restraints excluded: chain G residue 819 ARG Chi-restraints excluded: chain G residue 834 LEU Chi-restraints excluded: chain G residue 851 VAL Chi-restraints excluded: chain G residue 901 VAL Chi-restraints excluded: chain G residue 905 ASN Chi-restraints excluded: chain H residue 15 ASP Chi-restraints excluded: chain H residue 107 GLN Chi-restraints excluded: chain H residue 169 ASN Chi-restraints excluded: chain H residue 223 GLU Chi-restraints excluded: chain H residue 338 LEU Chi-restraints excluded: chain H residue 345 ASP Chi-restraints excluded: chain H residue 539 VAL Chi-restraints excluded: chain H residue 574 THR Chi-restraints excluded: chain H residue 615 SER Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 670 GLU Chi-restraints excluded: chain H residue 726 GLN Chi-restraints excluded: chain H residue 819 ARG Chi-restraints excluded: chain H residue 834 LEU Chi-restraints excluded: chain H residue 838 GLU Chi-restraints excluded: chain H residue 851 VAL Chi-restraints excluded: chain H residue 905 ASN Chi-restraints excluded: chain I residue 15 ASP Chi-restraints excluded: chain I residue 92 GLU Chi-restraints excluded: chain I residue 169 ASN Chi-restraints excluded: chain I residue 223 GLU Chi-restraints excluded: chain I residue 233 THR Chi-restraints excluded: chain I residue 267 ILE Chi-restraints excluded: chain I residue 338 LEU Chi-restraints excluded: chain I residue 345 ASP Chi-restraints excluded: chain I residue 416 THR Chi-restraints excluded: chain I residue 539 VAL Chi-restraints excluded: chain I residue 542 SER Chi-restraints excluded: chain I residue 574 THR Chi-restraints excluded: chain I residue 584 GLU Chi-restraints excluded: chain I residue 636 SER Chi-restraints excluded: chain I residue 819 ARG Chi-restraints excluded: chain I residue 864 SER Chi-restraints excluded: chain I residue 905 ASN Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain J residue 182 ASP Chi-restraints excluded: chain J residue 223 GLU Chi-restraints excluded: chain J residue 332 LYS Chi-restraints excluded: chain J residue 345 ASP Chi-restraints excluded: chain J residue 389 VAL Chi-restraints excluded: chain J residue 539 VAL Chi-restraints excluded: chain J residue 542 SER Chi-restraints excluded: chain J residue 574 THR Chi-restraints excluded: chain J residue 584 GLU Chi-restraints excluded: chain J residue 591 GLU Chi-restraints excluded: chain J residue 615 SER Chi-restraints excluded: chain J residue 616 LEU Chi-restraints excluded: chain J residue 764 GLU Chi-restraints excluded: chain J residue 819 ARG Chi-restraints excluded: chain J residue 834 LEU Chi-restraints excluded: chain J residue 851 VAL Chi-restraints excluded: chain J residue 901 VAL Chi-restraints excluded: chain J residue 905 ASN Chi-restraints excluded: chain K residue 15 ASP Chi-restraints excluded: chain K residue 107 GLN Chi-restraints excluded: chain K residue 169 ASN Chi-restraints excluded: chain K residue 223 GLU Chi-restraints excluded: chain K residue 307 ASN Chi-restraints excluded: chain K residue 338 LEU Chi-restraints excluded: chain K residue 345 ASP Chi-restraints excluded: chain K residue 416 THR Chi-restraints excluded: chain K residue 539 VAL Chi-restraints excluded: chain K residue 574 THR Chi-restraints excluded: chain K residue 615 SER Chi-restraints excluded: chain K residue 616 LEU Chi-restraints excluded: chain K residue 670 GLU Chi-restraints excluded: chain K residue 726 GLN Chi-restraints excluded: chain K residue 819 ARG Chi-restraints excluded: chain K residue 838 GLU Chi-restraints excluded: chain K residue 851 VAL Chi-restraints excluded: chain K residue 905 ASN Chi-restraints excluded: chain L residue 15 ASP Chi-restraints excluded: chain L residue 92 GLU Chi-restraints excluded: chain L residue 169 ASN Chi-restraints excluded: chain L residue 223 GLU Chi-restraints excluded: chain L residue 267 ILE Chi-restraints excluded: chain L residue 338 LEU Chi-restraints excluded: chain L residue 345 ASP Chi-restraints excluded: chain L residue 416 THR Chi-restraints excluded: chain L residue 539 VAL Chi-restraints excluded: chain L residue 542 SER Chi-restraints excluded: chain L residue 574 THR Chi-restraints excluded: chain L residue 764 GLU Chi-restraints excluded: chain L residue 819 ARG Chi-restraints excluded: chain L residue 864 SER Chi-restraints excluded: chain L residue 905 ASN Chi-restraints excluded: chain M residue 47 GLU Chi-restraints excluded: chain M residue 85 VAL Chi-restraints excluded: chain M residue 86 THR Chi-restraints excluded: chain M residue 147 MET Chi-restraints excluded: chain M residue 157 GLU Chi-restraints excluded: chain M residue 171 ASP Chi-restraints excluded: chain M residue 180 GLU Chi-restraints excluded: chain N residue 85 VAL Chi-restraints excluded: chain N residue 215 THR Chi-restraints excluded: chain O residue 67 THR Chi-restraints excluded: chain O residue 171 ASP Chi-restraints excluded: chain O residue 209 ASN Chi-restraints excluded: chain O residue 215 THR Chi-restraints excluded: chain O residue 218 GLU Chi-restraints excluded: chain P residue 47 GLU Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 86 THR Chi-restraints excluded: chain P residue 88 ASP Chi-restraints excluded: chain P residue 147 MET Chi-restraints excluded: chain P residue 157 GLU Chi-restraints excluded: chain P residue 171 ASP Chi-restraints excluded: chain P residue 180 GLU Chi-restraints excluded: chain Q residue 67 THR Chi-restraints excluded: chain Q residue 171 ASP Chi-restraints excluded: chain Q residue 180 GLU Chi-restraints excluded: chain Q residue 215 THR Chi-restraints excluded: chain Q residue 218 GLU Chi-restraints excluded: chain R residue 85 VAL Chi-restraints excluded: chain R residue 215 THR Chi-restraints excluded: chain S residue 7 ASP Chi-restraints excluded: chain S residue 66 SER Chi-restraints excluded: chain S residue 92 ASP Chi-restraints excluded: chain S residue 94 GLU Chi-restraints excluded: chain S residue 109 LEU Chi-restraints excluded: chain T residue 7 ASP Chi-restraints excluded: chain T residue 66 SER Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain T residue 94 GLU Chi-restraints excluded: chain U residue 22 SER Chi-restraints excluded: chain U residue 66 SER Chi-restraints excluded: chain U residue 78 GLU Chi-restraints excluded: chain U residue 88 GLU Chi-restraints excluded: chain U residue 97 ASP Chi-restraints excluded: chain V residue 7 ASP Chi-restraints excluded: chain V residue 23 ILE Chi-restraints excluded: chain V residue 66 SER Chi-restraints excluded: chain V residue 92 ASP Chi-restraints excluded: chain V residue 94 GLU Chi-restraints excluded: chain V residue 109 LEU Chi-restraints excluded: chain W residue 7 ASP Chi-restraints excluded: chain W residue 66 SER Chi-restraints excluded: chain W residue 78 GLU Chi-restraints excluded: chain W residue 94 GLU Chi-restraints excluded: chain X residue 66 SER Chi-restraints excluded: chain X residue 78 GLU Chi-restraints excluded: chain X residue 88 GLU Chi-restraints excluded: chain X residue 94 GLU Chi-restraints excluded: chain X residue 97 ASP Chi-restraints excluded: chain Y residue 3 THR Chi-restraints excluded: chain Y residue 60 LYS Chi-restraints excluded: chain Y residue 88 GLU Chi-restraints excluded: chain Z residue 87 PHE Chi-restraints excluded: chain Z residue 95 THR Chi-restraints excluded: chain a residue 3 THR Chi-restraints excluded: chain a residue 15 GLU Chi-restraints excluded: chain a residue 20 ASP Chi-restraints excluded: chain a residue 41 GLU Chi-restraints excluded: chain a residue 87 PHE Chi-restraints excluded: chain a residue 95 THR Chi-restraints excluded: chain b residue 3 THR Chi-restraints excluded: chain b residue 20 ASP Chi-restraints excluded: chain b residue 60 LYS Chi-restraints excluded: chain b residue 88 GLU Chi-restraints excluded: chain c residue 87 PHE Chi-restraints excluded: chain c residue 95 THR Chi-restraints excluded: chain d residue 3 THR Chi-restraints excluded: chain d residue 15 GLU Chi-restraints excluded: chain d residue 20 ASP Chi-restraints excluded: chain d residue 41 GLU Chi-restraints excluded: chain d residue 87 PHE Chi-restraints excluded: chain d residue 88 GLU Chi-restraints excluded: chain d residue 95 THR Chi-restraints excluded: chain e residue 61 ASP Chi-restraints excluded: chain e residue 77 VAL Chi-restraints excluded: chain e residue 90 ARG Chi-restraints excluded: chain e residue 151 VAL Chi-restraints excluded: chain e residue 245 GLN Chi-restraints excluded: chain e residue 421 PHE Chi-restraints excluded: chain e residue 494 LEU Chi-restraints excluded: chain f residue 88 GLU Chi-restraints excluded: chain f residue 90 ARG Chi-restraints excluded: chain f residue 105 MET Chi-restraints excluded: chain f residue 133 ASP Chi-restraints excluded: chain f residue 151 VAL Chi-restraints excluded: chain f residue 421 PHE Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 133 ASP Chi-restraints excluded: chain g residue 151 VAL Chi-restraints excluded: chain g residue 184 MET Chi-restraints excluded: chain g residue 245 GLN Chi-restraints excluded: chain g residue 421 PHE Chi-restraints excluded: chain g residue 494 LEU Chi-restraints excluded: chain h residue 61 ASP Chi-restraints excluded: chain h residue 77 VAL Chi-restraints excluded: chain h residue 90 ARG Chi-restraints excluded: chain h residue 151 VAL Chi-restraints excluded: chain h residue 245 GLN Chi-restraints excluded: chain h residue 494 LEU Chi-restraints excluded: chain i residue 88 GLU Chi-restraints excluded: chain i residue 90 ARG Chi-restraints excluded: chain i residue 105 MET Chi-restraints excluded: chain i residue 133 ASP Chi-restraints excluded: chain i residue 151 VAL Chi-restraints excluded: chain i residue 261 ASN Chi-restraints excluded: chain i residue 421 PHE Chi-restraints excluded: chain i residue 494 LEU Chi-restraints excluded: chain i residue 656 MET Chi-restraints excluded: chain j residue 151 VAL Chi-restraints excluded: chain j residue 184 MET Chi-restraints excluded: chain j residue 421 PHE Chi-restraints excluded: chain j residue 494 LEU Chi-restraints excluded: chain k residue 13 GLU Chi-restraints excluded: chain k residue 54 LYS Chi-restraints excluded: chain k residue 127 ILE Chi-restraints excluded: chain l residue 13 GLU Chi-restraints excluded: chain l residue 56 SER Chi-restraints excluded: chain l residue 127 ILE Chi-restraints excluded: chain m residue 13 GLU Chi-restraints excluded: chain m residue 54 LYS Chi-restraints excluded: chain m residue 84 GLU Chi-restraints excluded: chain n residue 13 GLU Chi-restraints excluded: chain n residue 54 LYS Chi-restraints excluded: chain n residue 127 ILE Chi-restraints excluded: chain o residue 13 GLU Chi-restraints excluded: chain o residue 56 SER Chi-restraints excluded: chain o residue 127 ILE Chi-restraints excluded: chain p residue 13 GLU Chi-restraints excluded: chain p residue 54 LYS Chi-restraints excluded: chain p residue 84 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1698 random chunks: chunk 552 optimal weight: 6.9990 chunk 1478 optimal weight: 0.4980 chunk 324 optimal weight: 20.0000 chunk 963 optimal weight: 4.9990 chunk 405 optimal weight: 4.9990 chunk 1642 optimal weight: 30.0000 chunk 1363 optimal weight: 8.9990 chunk 760 optimal weight: 4.9990 chunk 136 optimal weight: 0.0570 chunk 543 optimal weight: 0.0030 chunk 862 optimal weight: 0.2980 overall best weight: 1.1710 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 439 HIS ** G 698 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 645 HIS ** H 728 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 905 ASN I 645 HIS J 307 ASN ** J 698 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 645 HIS ** K 728 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 905 ASN L 645 HIS O 92 ASN Q 92 ASN R 92 ASN T 59 ASN U 59 ASN X 59 ASN g 486 ASN h 259 ASN l 114 GLN m 53 GLN m 114 GLN o 114 GLN p 53 GLN p 114 GLN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7933 moved from start: 0.3664 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.047 138024 Z= 0.139 Angle : 0.474 8.871 187164 Z= 0.258 Chirality : 0.042 0.164 20922 Planarity : 0.004 0.075 24330 Dihedral : 4.412 21.471 18264 Min Nonbonded Distance : 2.182 Molprobity Statistics. All-atom Clashscore : 3.71 Ramachandran Plot: Outliers : 0.07 % Allowed : 2.64 % Favored : 97.29 % Rotamer: Outliers : 2.70 % Allowed : 13.97 % Favored : 83.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.17 (0.06), residues: 17046 helix: 1.74 (0.08), residues: 4830 sheet: 0.72 (0.09), residues: 3402 loop : -1.11 (0.06), residues: 8814 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.001 TRP L 795 HIS 0.005 0.001 HIS K 827 PHE 0.017 0.001 PHE W 8 TYR 0.016 0.001 TYR P 104 ARG 0.008 0.000 ARG B 123 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34092 Ramachandran restraints generated. 17046 Oldfield, 0 Emsley, 17046 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34092 Ramachandran restraints generated. 17046 Oldfield, 0 Emsley, 17046 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1858 residues out of total 15354 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 396 poor density : 1462 time to evaluate : 11.443 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: A 134 LYS cc_start: 0.5629 (mmtt) cc_final: 0.5320 (tppp) REVERT: A 300 LYS cc_start: 0.6934 (mttt) cc_final: 0.5721 (tptp) REVERT: A 364 LEU cc_start: 0.8353 (OUTLIER) cc_final: 0.8145 (mm) REVERT: A 365 GLU cc_start: 0.7223 (mm-30) cc_final: 0.6414 (mt-10) REVERT: A 378 ILE cc_start: 0.7160 (OUTLIER) cc_final: 0.6674 (mp) REVERT: A 404 ASP cc_start: 0.7743 (m-30) cc_final: 0.7415 (m-30) REVERT: A 517 TYR cc_start: 0.7633 (OUTLIER) cc_final: 0.7139 (m-80) REVERT: A 521 MET cc_start: 0.7648 (mmt) cc_final: 0.7370 (mmm) REVERT: A 547 ILE cc_start: 0.7786 (mm) cc_final: 0.7514 (mm) REVERT: B 178 LYS cc_start: 0.6751 (mttt) cc_final: 0.6316 (tptt) REVERT: B 188 ARG cc_start: 0.6018 (ptt-90) cc_final: 0.5132 (ptt180) REVERT: B 300 LYS cc_start: 0.7046 (mttt) cc_final: 0.5651 (tppt) REVERT: B 364 LEU cc_start: 0.8423 (OUTLIER) cc_final: 0.8176 (mm) REVERT: B 517 TYR cc_start: 0.7522 (OUTLIER) cc_final: 0.6866 (m-10) REVERT: C 91 GLN cc_start: 0.8323 (OUTLIER) cc_final: 0.8085 (mt0) REVERT: C 134 LYS cc_start: 0.5252 (mmtt) cc_final: 0.4756 (tptp) REVERT: C 160 ARG cc_start: 0.6189 (OUTLIER) cc_final: 0.5148 (ttm170) REVERT: C 188 ARG cc_start: 0.6021 (ptt-90) cc_final: 0.5109 (ptt180) REVERT: C 230 ILE cc_start: 0.7820 (OUTLIER) cc_final: 0.7584 (mt) REVERT: C 239 ARG cc_start: 0.7499 (OUTLIER) cc_final: 0.6886 (mmp80) REVERT: C 373 ASP cc_start: 0.7381 (t0) cc_final: 0.7153 (t0) REVERT: C 380 GLN cc_start: 0.7537 (OUTLIER) cc_final: 0.7309 (mp10) REVERT: C 517 TYR cc_start: 0.7678 (OUTLIER) cc_final: 0.7177 (m-10) REVERT: D 134 LYS cc_start: 0.5624 (mmtt) cc_final: 0.5316 (tppp) REVERT: D 300 LYS cc_start: 0.6938 (mttt) cc_final: 0.5722 (tptp) REVERT: D 364 LEU cc_start: 0.8355 (OUTLIER) cc_final: 0.8151 (mm) REVERT: D 365 GLU cc_start: 0.7226 (mm-30) cc_final: 0.6420 (mt-10) REVERT: D 378 ILE cc_start: 0.7151 (OUTLIER) cc_final: 0.6660 (mp) REVERT: D 388 GLU cc_start: 0.7534 (OUTLIER) cc_final: 0.7089 (tm-30) REVERT: D 517 TYR cc_start: 0.7628 (OUTLIER) cc_final: 0.7135 (m-80) REVERT: D 521 MET cc_start: 0.7636 (mmt) cc_final: 0.7346 (mmm) REVERT: E 178 LYS cc_start: 0.6749 (mttt) cc_final: 0.6315 (tptt) REVERT: E 188 ARG cc_start: 0.6018 (ptt-90) cc_final: 0.5133 (ptt180) REVERT: E 300 LYS cc_start: 0.7039 (mttt) cc_final: 0.5653 (tppt) REVERT: E 364 LEU cc_start: 0.8429 (OUTLIER) cc_final: 0.8183 (mm) REVERT: E 375 GLU cc_start: 0.7188 (OUTLIER) cc_final: 0.6969 (mt-10) REVERT: E 517 TYR cc_start: 0.7532 (OUTLIER) cc_final: 0.6862 (m-10) REVERT: F 91 GLN cc_start: 0.8320 (OUTLIER) cc_final: 0.8086 (mt0) REVERT: F 134 LYS cc_start: 0.5242 (mmtt) cc_final: 0.4749 (tptp) REVERT: F 160 ARG cc_start: 0.6189 (OUTLIER) cc_final: 0.5149 (ttm170) REVERT: F 188 ARG cc_start: 0.6046 (ptt-90) cc_final: 0.5131 (ptt180) REVERT: F 230 ILE cc_start: 0.7814 (OUTLIER) cc_final: 0.7581 (mt) REVERT: F 239 ARG cc_start: 0.7499 (OUTLIER) cc_final: 0.6891 (mmp80) REVERT: F 373 ASP cc_start: 0.7380 (t0) cc_final: 0.7152 (t0) REVERT: F 380 GLN cc_start: 0.7539 (OUTLIER) cc_final: 0.7309 (mp10) REVERT: F 517 TYR cc_start: 0.7672 (OUTLIER) cc_final: 0.7197 (m-10) REVERT: G 257 GLU cc_start: 0.8099 (mp0) cc_final: 0.7619 (mp0) REVERT: G 267 ILE cc_start: 0.9167 (OUTLIER) cc_final: 0.8873 (pt) REVERT: G 354 LYS cc_start: 0.8321 (ttmt) cc_final: 0.8100 (mtpt) REVERT: G 591 GLU cc_start: 0.7993 (OUTLIER) cc_final: 0.7494 (pm20) REVERT: G 728 ASN cc_start: 0.6862 (t0) cc_final: 0.6556 (t0) REVERT: G 764 GLU cc_start: 0.7835 (OUTLIER) cc_final: 0.7322 (tp30) REVERT: G 834 LEU cc_start: 0.6734 (mp) cc_final: 0.6251 (mt) REVERT: G 849 TYR cc_start: 0.7281 (t80) cc_final: 0.7037 (t80) REVERT: G 851 VAL cc_start: 0.8208 (OUTLIER) cc_final: 0.7902 (m) REVERT: H 38 GLU cc_start: 0.7423 (mt-10) cc_final: 0.7204 (mt-10) REVERT: H 51 ARG cc_start: 0.8723 (OUTLIER) cc_final: 0.7690 (mtt-85) REVERT: H 107 GLN cc_start: 0.8528 (OUTLIER) cc_final: 0.8198 (mm-40) REVERT: H 169 ASN cc_start: 0.7019 (OUTLIER) cc_final: 0.6447 (m110) REVERT: H 223 GLU cc_start: 0.7855 (OUTLIER) cc_final: 0.7573 (mp0) REVERT: H 384 GLU cc_start: 0.7795 (OUTLIER) cc_final: 0.7273 (mp0) REVERT: H 500 MET cc_start: 0.8460 (mmm) cc_final: 0.8172 (mmm) REVERT: H 527 TYR cc_start: 0.8045 (m-80) cc_final: 0.7600 (m-80) REVERT: H 670 GLU cc_start: 0.7717 (OUTLIER) cc_final: 0.7332 (mp0) REVERT: I 63 GLU cc_start: 0.7707 (mm-30) cc_final: 0.7437 (mm-30) REVERT: I 89 ASP cc_start: 0.6637 (p0) cc_final: 0.6259 (p0) REVERT: I 223 GLU cc_start: 0.7735 (OUTLIER) cc_final: 0.6725 (mp0) REVERT: I 257 GLU cc_start: 0.8101 (mp0) cc_final: 0.7624 (mp0) REVERT: I 267 ILE cc_start: 0.9229 (pp) cc_final: 0.8924 (pt) REVERT: I 308 LYS cc_start: 0.8075 (mtpt) cc_final: 0.7663 (ttmm) REVERT: I 416 THR cc_start: 0.8727 (OUTLIER) cc_final: 0.8471 (p) REVERT: I 819 ARG cc_start: 0.8436 (OUTLIER) cc_final: 0.8098 (ttm110) REVERT: I 851 VAL cc_start: 0.7839 (t) cc_final: 0.7365 (p) REVERT: J 257 GLU cc_start: 0.8114 (mp0) cc_final: 0.7632 (mp0) REVERT: J 267 ILE cc_start: 0.9164 (OUTLIER) cc_final: 0.8872 (pt) REVERT: J 354 LYS cc_start: 0.8314 (ttmt) cc_final: 0.8093 (mtpt) REVERT: J 591 GLU cc_start: 0.7985 (OUTLIER) cc_final: 0.7494 (pm20) REVERT: J 728 ASN cc_start: 0.6861 (t0) cc_final: 0.6555 (t0) REVERT: J 764 GLU cc_start: 0.7834 (OUTLIER) cc_final: 0.7319 (tp30) REVERT: J 834 LEU cc_start: 0.6734 (mp) cc_final: 0.6254 (mt) REVERT: J 849 TYR cc_start: 0.7285 (t80) cc_final: 0.7038 (t80) REVERT: J 851 VAL cc_start: 0.8211 (OUTLIER) cc_final: 0.7905 (m) REVERT: K 38 GLU cc_start: 0.7423 (mt-10) cc_final: 0.7197 (mt-10) REVERT: K 51 ARG cc_start: 0.8725 (OUTLIER) cc_final: 0.7694 (mtt-85) REVERT: K 107 GLN cc_start: 0.8529 (OUTLIER) cc_final: 0.8198 (mm-40) REVERT: K 169 ASN cc_start: 0.7026 (OUTLIER) cc_final: 0.6454 (m110) REVERT: K 223 GLU cc_start: 0.7854 (OUTLIER) cc_final: 0.7575 (mp0) REVERT: K 384 GLU cc_start: 0.7796 (OUTLIER) cc_final: 0.7272 (mp0) REVERT: K 500 MET cc_start: 0.8452 (mmm) cc_final: 0.8168 (mmm) REVERT: K 527 TYR cc_start: 0.8044 (m-80) cc_final: 0.7589 (m-80) REVERT: K 670 GLU cc_start: 0.7717 (OUTLIER) cc_final: 0.7340 (mp0) REVERT: K 838 GLU cc_start: 0.5930 (OUTLIER) cc_final: 0.5249 (mm-30) REVERT: L 63 GLU cc_start: 0.7709 (mm-30) cc_final: 0.7438 (mm-30) REVERT: L 89 ASP cc_start: 0.6642 (p0) cc_final: 0.6261 (p0) REVERT: L 223 GLU cc_start: 0.7737 (OUTLIER) cc_final: 0.6726 (mp0) REVERT: L 257 GLU cc_start: 0.8093 (mp0) cc_final: 0.7378 (mm-30) REVERT: L 267 ILE cc_start: 0.9229 (pp) cc_final: 0.8924 (pt) REVERT: L 308 LYS cc_start: 0.8077 (mtpt) cc_final: 0.7665 (ttmm) REVERT: L 416 THR cc_start: 0.8717 (OUTLIER) cc_final: 0.8474 (p) REVERT: L 819 ARG cc_start: 0.8435 (OUTLIER) cc_final: 0.8103 (ttm110) REVERT: L 851 VAL cc_start: 0.7866 (t) cc_final: 0.7390 (p) REVERT: M 180 GLU cc_start: 0.8065 (OUTLIER) cc_final: 0.7413 (pm20) REVERT: N 24 GLU cc_start: 0.7483 (tp30) cc_final: 0.7225 (mm-30) REVERT: O 154 GLU cc_start: 0.8103 (OUTLIER) cc_final: 0.7295 (tm-30) REVERT: P 180 GLU cc_start: 0.8069 (OUTLIER) cc_final: 0.7417 (pm20) REVERT: R 24 GLU cc_start: 0.7481 (tp30) cc_final: 0.7223 (mm-30) REVERT: S 94 GLU cc_start: 0.7945 (OUTLIER) cc_final: 0.7714 (tm-30) REVERT: S 109 LEU cc_start: 0.8445 (mt) cc_final: 0.8227 (mp) REVERT: T 6 LYS cc_start: 0.8065 (mtpt) cc_final: 0.7849 (mtpp) REVERT: T 7 ASP cc_start: 0.8509 (OUTLIER) cc_final: 0.8221 (m-30) REVERT: U 7 ASP cc_start: 0.8632 (OUTLIER) cc_final: 0.8006 (t0) REVERT: U 37 LYS cc_start: 0.8820 (mmtt) cc_final: 0.8511 (mmtm) REVERT: U 78 GLU cc_start: 0.8076 (OUTLIER) cc_final: 0.7737 (tm-30) REVERT: V 94 GLU cc_start: 0.7945 (OUTLIER) cc_final: 0.7714 (tm-30) REVERT: V 109 LEU cc_start: 0.8538 (mt) cc_final: 0.8303 (mp) REVERT: W 7 ASP cc_start: 0.8504 (OUTLIER) cc_final: 0.8228 (m-30) REVERT: X 7 ASP cc_start: 0.8628 (OUTLIER) cc_final: 0.8032 (t0) REVERT: X 37 LYS cc_start: 0.8806 (mmtt) cc_final: 0.8492 (mmtm) REVERT: X 78 GLU cc_start: 0.8075 (OUTLIER) cc_final: 0.7739 (tm-30) REVERT: Y 60 LYS cc_start: 0.8177 (OUTLIER) cc_final: 0.7878 (tttm) REVERT: Z 87 PHE cc_start: 0.8894 (OUTLIER) cc_final: 0.7185 (m-80) REVERT: a 20 ASP cc_start: 0.6906 (OUTLIER) cc_final: 0.6584 (m-30) REVERT: a 87 PHE cc_start: 0.8775 (OUTLIER) cc_final: 0.7904 (m-80) REVERT: b 20 ASP cc_start: 0.6921 (OUTLIER) cc_final: 0.6632 (m-30) REVERT: b 60 LYS cc_start: 0.8136 (OUTLIER) cc_final: 0.7840 (ttpm) REVERT: c 87 PHE cc_start: 0.8909 (OUTLIER) cc_final: 0.7203 (m-80) REVERT: d 20 ASP cc_start: 0.6907 (OUTLIER) cc_final: 0.6586 (m-30) REVERT: d 87 PHE cc_start: 0.8751 (OUTLIER) cc_final: 0.7891 (m-80) REVERT: e 12 GLU cc_start: 0.7741 (mm-30) cc_final: 0.7517 (mm-30) REVERT: e 89 ASN cc_start: 0.7545 (t0) cc_final: 0.7144 (t0) REVERT: e 90 ARG cc_start: 0.8221 (OUTLIER) cc_final: 0.7721 (ttp-170) REVERT: e 245 GLN cc_start: 0.8605 (OUTLIER) cc_final: 0.7436 (tm-30) REVERT: e 368 THR cc_start: 0.6219 (m) cc_final: 0.6007 (p) REVERT: e 421 PHE cc_start: 0.1992 (OUTLIER) cc_final: 0.1587 (m-10) REVERT: f 88 GLU cc_start: 0.6526 (OUTLIER) cc_final: 0.6146 (tm-30) REVERT: f 89 ASN cc_start: 0.7185 (t0) cc_final: 0.6686 (t0) REVERT: f 90 ARG cc_start: 0.8178 (OUTLIER) cc_final: 0.7055 (ttp-170) REVERT: g 184 MET cc_start: 0.7284 (OUTLIER) cc_final: 0.6825 (mtt) REVERT: g 245 GLN cc_start: 0.8603 (OUTLIER) cc_final: 0.8205 (tp40) REVERT: h 12 GLU cc_start: 0.7733 (mm-30) cc_final: 0.7511 (mm-30) REVERT: h 89 ASN cc_start: 0.7543 (t0) cc_final: 0.7143 (t0) REVERT: h 90 ARG cc_start: 0.8186 (OUTLIER) cc_final: 0.7709 (ttp-170) REVERT: h 111 MET cc_start: 0.8954 (mmm) cc_final: 0.8648 (mmm) REVERT: h 245 GLN cc_start: 0.8611 (OUTLIER) cc_final: 0.7433 (tm-30) REVERT: h 368 THR cc_start: 0.6223 (m) cc_final: 0.6012 (p) REVERT: h 421 PHE cc_start: 0.2024 (OUTLIER) cc_final: 0.1616 (m-10) REVERT: h 549 MET cc_start: 0.8638 (mtp) cc_final: 0.8373 (mtm) REVERT: i 41 LYS cc_start: 0.8273 (mttt) cc_final: 0.7968 (mttm) REVERT: i 89 ASN cc_start: 0.7189 (t0) cc_final: 0.6760 (t0) REVERT: i 90 ARG cc_start: 0.8179 (OUTLIER) cc_final: 0.7023 (ttp-170) REVERT: j 184 MET cc_start: 0.7285 (OUTLIER) cc_final: 0.6824 (mtt) REVERT: j 375 ASP cc_start: 0.7346 (m-30) cc_final: 0.7073 (p0) REVERT: k 13 GLU cc_start: 0.7770 (OUTLIER) cc_final: 0.7212 (mm-30) REVERT: m 13 GLU cc_start: 0.7809 (OUTLIER) cc_final: 0.7425 (mt-10) REVERT: n 13 GLU cc_start: 0.7765 (OUTLIER) cc_final: 0.7218 (mm-30) REVERT: p 13 GLU cc_start: 0.7808 (OUTLIER) cc_final: 0.7416 (mt-10) REVERT: p 116 THR cc_start: 0.8350 (p) cc_final: 0.8089 (t) outliers start: 396 outliers final: 181 residues processed: 1726 average time/residue: 1.8580 time to fit residues: 4661.5714 Evaluate side-chains 1658 residues out of total 15354 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 268 poor density : 1390 time to evaluate : 11.393 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 LYS Chi-restraints excluded: chain A residue 70 ILE Chi-restraints excluded: chain A residue 125 THR Chi-restraints excluded: chain A residue 335 THR Chi-restraints excluded: chain A residue 364 LEU Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 378 ILE Chi-restraints excluded: chain A residue 468 VAL Chi-restraints excluded: chain A residue 503 MET Chi-restraints excluded: chain A residue 517 TYR Chi-restraints excluded: chain A residue 528 SER Chi-restraints excluded: chain A residue 535 GLN Chi-restraints excluded: chain B residue 70 ILE Chi-restraints excluded: chain B residue 110 ASP Chi-restraints excluded: chain B residue 171 VAL Chi-restraints excluded: chain B residue 364 LEU Chi-restraints excluded: chain B residue 368 LEU Chi-restraints excluded: chain B residue 380 GLN Chi-restraints excluded: chain B residue 517 TYR Chi-restraints excluded: chain C residue 6 LYS Chi-restraints excluded: chain C residue 91 GLN Chi-restraints excluded: chain C residue 160 ARG Chi-restraints excluded: chain C residue 171 VAL Chi-restraints excluded: chain C residue 205 ILE Chi-restraints excluded: chain C residue 230 ILE Chi-restraints excluded: chain C residue 239 ARG Chi-restraints excluded: chain C residue 359 ILE Chi-restraints excluded: chain C residue 378 ILE Chi-restraints excluded: chain C residue 380 GLN Chi-restraints excluded: chain C residue 468 VAL Chi-restraints excluded: chain C residue 517 TYR Chi-restraints excluded: chain C residue 528 SER Chi-restraints excluded: chain D residue 6 LYS Chi-restraints excluded: chain D residue 125 THR Chi-restraints excluded: chain D residue 335 THR Chi-restraints excluded: chain D residue 364 LEU Chi-restraints excluded: chain D residue 368 LEU Chi-restraints excluded: chain D residue 378 ILE Chi-restraints excluded: chain D residue 388 GLU Chi-restraints excluded: chain D residue 468 VAL Chi-restraints excluded: chain D residue 503 MET Chi-restraints excluded: chain D residue 517 TYR Chi-restraints excluded: chain D residue 528 SER Chi-restraints excluded: chain D residue 535 GLN Chi-restraints excluded: chain E residue 70 ILE Chi-restraints excluded: chain E residue 171 VAL Chi-restraints excluded: chain E residue 364 LEU Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 375 GLU Chi-restraints excluded: chain E residue 380 GLN Chi-restraints excluded: chain E residue 517 TYR Chi-restraints excluded: chain F residue 6 LYS Chi-restraints excluded: chain F residue 91 GLN Chi-restraints excluded: chain F residue 160 ARG Chi-restraints excluded: chain F residue 171 VAL Chi-restraints excluded: chain F residue 205 ILE Chi-restraints excluded: chain F residue 230 ILE Chi-restraints excluded: chain F residue 239 ARG Chi-restraints excluded: chain F residue 359 ILE Chi-restraints excluded: chain F residue 378 ILE Chi-restraints excluded: chain F residue 380 GLN Chi-restraints excluded: chain F residue 468 VAL Chi-restraints excluded: chain F residue 517 TYR Chi-restraints excluded: chain F residue 528 SER Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 170 VAL Chi-restraints excluded: chain G residue 182 ASP Chi-restraints excluded: chain G residue 267 ILE Chi-restraints excluded: chain G residue 345 ASP Chi-restraints excluded: chain G residue 539 VAL Chi-restraints excluded: chain G residue 542 SER Chi-restraints excluded: chain G residue 574 THR Chi-restraints excluded: chain G residue 584 GLU Chi-restraints excluded: chain G residue 591 GLU Chi-restraints excluded: chain G residue 616 LEU Chi-restraints excluded: chain G residue 764 GLU Chi-restraints excluded: chain G residue 851 VAL Chi-restraints excluded: chain G residue 905 ASN Chi-restraints excluded: chain H residue 15 ASP Chi-restraints excluded: chain H residue 51 ARG Chi-restraints excluded: chain H residue 107 GLN Chi-restraints excluded: chain H residue 169 ASN Chi-restraints excluded: chain H residue 223 GLU Chi-restraints excluded: chain H residue 345 ASP Chi-restraints excluded: chain H residue 384 GLU Chi-restraints excluded: chain H residue 539 VAL Chi-restraints excluded: chain H residue 574 THR Chi-restraints excluded: chain H residue 608 SER Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 670 GLU Chi-restraints excluded: chain H residue 851 VAL Chi-restraints excluded: chain H residue 905 ASN Chi-restraints excluded: chain I residue 15 ASP Chi-restraints excluded: chain I residue 169 ASN Chi-restraints excluded: chain I residue 223 GLU Chi-restraints excluded: chain I residue 338 LEU Chi-restraints excluded: chain I residue 345 ASP Chi-restraints excluded: chain I residue 416 THR Chi-restraints excluded: chain I residue 539 VAL Chi-restraints excluded: chain I residue 542 SER Chi-restraints excluded: chain I residue 574 THR Chi-restraints excluded: chain I residue 584 GLU Chi-restraints excluded: chain I residue 620 MET Chi-restraints excluded: chain I residue 636 SER Chi-restraints excluded: chain I residue 819 ARG Chi-restraints excluded: chain I residue 864 SER Chi-restraints excluded: chain I residue 905 ASN Chi-restraints excluded: chain J residue 170 VAL Chi-restraints excluded: chain J residue 182 ASP Chi-restraints excluded: chain J residue 267 ILE Chi-restraints excluded: chain J residue 332 LYS Chi-restraints excluded: chain J residue 345 ASP Chi-restraints excluded: chain J residue 539 VAL Chi-restraints excluded: chain J residue 542 SER Chi-restraints excluded: chain J residue 574 THR Chi-restraints excluded: chain J residue 584 GLU Chi-restraints excluded: chain J residue 591 GLU Chi-restraints excluded: chain J residue 615 SER Chi-restraints excluded: chain J residue 616 LEU Chi-restraints excluded: chain J residue 764 GLU Chi-restraints excluded: chain J residue 851 VAL Chi-restraints excluded: chain J residue 905 ASN Chi-restraints excluded: chain K residue 15 ASP Chi-restraints excluded: chain K residue 51 ARG Chi-restraints excluded: chain K residue 107 GLN Chi-restraints excluded: chain K residue 169 ASN Chi-restraints excluded: chain K residue 223 GLU Chi-restraints excluded: chain K residue 345 ASP Chi-restraints excluded: chain K residue 384 GLU Chi-restraints excluded: chain K residue 416 THR Chi-restraints excluded: chain K residue 539 VAL Chi-restraints excluded: chain K residue 574 THR Chi-restraints excluded: chain K residue 608 SER Chi-restraints excluded: chain K residue 616 LEU Chi-restraints excluded: chain K residue 670 GLU Chi-restraints excluded: chain K residue 838 GLU Chi-restraints excluded: chain K residue 851 VAL Chi-restraints excluded: chain K residue 905 ASN Chi-restraints excluded: chain L residue 15 ASP Chi-restraints excluded: chain L residue 169 ASN Chi-restraints excluded: chain L residue 223 GLU Chi-restraints excluded: chain L residue 338 LEU Chi-restraints excluded: chain L residue 345 ASP Chi-restraints excluded: chain L residue 416 THR Chi-restraints excluded: chain L residue 539 VAL Chi-restraints excluded: chain L residue 542 SER Chi-restraints excluded: chain L residue 574 THR Chi-restraints excluded: chain L residue 584 GLU Chi-restraints excluded: chain L residue 636 SER Chi-restraints excluded: chain L residue 819 ARG Chi-restraints excluded: chain L residue 864 SER Chi-restraints excluded: chain L residue 905 ASN Chi-restraints excluded: chain M residue 47 GLU Chi-restraints excluded: chain M residue 85 VAL Chi-restraints excluded: chain M residue 86 THR Chi-restraints excluded: chain M residue 147 MET Chi-restraints excluded: chain M residue 157 GLU Chi-restraints excluded: chain M residue 171 ASP Chi-restraints excluded: chain M residue 180 GLU Chi-restraints excluded: chain N residue 85 VAL Chi-restraints excluded: chain N residue 215 THR Chi-restraints excluded: chain O residue 67 THR Chi-restraints excluded: chain O residue 154 GLU Chi-restraints excluded: chain O residue 171 ASP Chi-restraints excluded: chain O residue 209 ASN Chi-restraints excluded: chain O residue 215 THR Chi-restraints excluded: chain P residue 47 GLU Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 86 THR Chi-restraints excluded: chain P residue 147 MET Chi-restraints excluded: chain P residue 157 GLU Chi-restraints excluded: chain P residue 180 GLU Chi-restraints excluded: chain Q residue 171 ASP Chi-restraints excluded: chain R residue 85 VAL Chi-restraints excluded: chain S residue 7 ASP Chi-restraints excluded: chain S residue 66 SER Chi-restraints excluded: chain S residue 92 ASP Chi-restraints excluded: chain S residue 94 GLU Chi-restraints excluded: chain T residue 7 ASP Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 66 SER Chi-restraints excluded: chain U residue 7 ASP Chi-restraints excluded: chain U residue 45 THR Chi-restraints excluded: chain U residue 78 GLU Chi-restraints excluded: chain U residue 97 ASP Chi-restraints excluded: chain V residue 7 ASP Chi-restraints excluded: chain V residue 66 SER Chi-restraints excluded: chain V residue 92 ASP Chi-restraints excluded: chain V residue 94 GLU Chi-restraints excluded: chain W residue 7 ASP Chi-restraints excluded: chain W residue 21 THR Chi-restraints excluded: chain W residue 66 SER Chi-restraints excluded: chain X residue 7 ASP Chi-restraints excluded: chain X residue 45 THR Chi-restraints excluded: chain X residue 78 GLU Chi-restraints excluded: chain X residue 97 ASP Chi-restraints excluded: chain Y residue 3 THR Chi-restraints excluded: chain Y residue 60 LYS Chi-restraints excluded: chain Y residue 88 GLU Chi-restraints excluded: chain Z residue 87 PHE Chi-restraints excluded: chain Z residue 95 THR Chi-restraints excluded: chain a residue 3 THR Chi-restraints excluded: chain a residue 20 ASP Chi-restraints excluded: chain a residue 72 VAL Chi-restraints excluded: chain a residue 87 PHE Chi-restraints excluded: chain a residue 95 THR Chi-restraints excluded: chain b residue 3 THR Chi-restraints excluded: chain b residue 20 ASP Chi-restraints excluded: chain b residue 60 LYS Chi-restraints excluded: chain b residue 88 GLU Chi-restraints excluded: chain c residue 87 PHE Chi-restraints excluded: chain c residue 95 THR Chi-restraints excluded: chain d residue 3 THR Chi-restraints excluded: chain d residue 20 ASP Chi-restraints excluded: chain d residue 87 PHE Chi-restraints excluded: chain d residue 88 GLU Chi-restraints excluded: chain d residue 95 THR Chi-restraints excluded: chain e residue 40 THR Chi-restraints excluded: chain e residue 61 ASP Chi-restraints excluded: chain e residue 77 VAL Chi-restraints excluded: chain e residue 90 ARG Chi-restraints excluded: chain e residue 245 GLN Chi-restraints excluded: chain e residue 421 PHE Chi-restraints excluded: chain f residue 88 GLU Chi-restraints excluded: chain f residue 90 ARG Chi-restraints excluded: chain f residue 105 MET Chi-restraints excluded: chain f residue 133 ASP Chi-restraints excluded: chain f residue 151 VAL Chi-restraints excluded: chain f residue 421 PHE Chi-restraints excluded: chain f residue 656 MET Chi-restraints excluded: chain g residue 133 ASP Chi-restraints excluded: chain g residue 151 VAL Chi-restraints excluded: chain g residue 184 MET Chi-restraints excluded: chain g residue 245 GLN Chi-restraints excluded: chain g residue 273 VAL Chi-restraints excluded: chain g residue 421 PHE Chi-restraints excluded: chain g residue 494 LEU Chi-restraints excluded: chain h residue 40 THR Chi-restraints excluded: chain h residue 61 ASP Chi-restraints excluded: chain h residue 77 VAL Chi-restraints excluded: chain h residue 90 ARG Chi-restraints excluded: chain h residue 245 GLN Chi-restraints excluded: chain h residue 421 PHE Chi-restraints excluded: chain i residue 88 GLU Chi-restraints excluded: chain i residue 90 ARG Chi-restraints excluded: chain i residue 105 MET Chi-restraints excluded: chain i residue 133 ASP Chi-restraints excluded: chain i residue 151 VAL Chi-restraints excluded: chain i residue 421 PHE Chi-restraints excluded: chain i residue 656 MET Chi-restraints excluded: chain j residue 40 THR Chi-restraints excluded: chain j residue 151 VAL Chi-restraints excluded: chain j residue 184 MET Chi-restraints excluded: chain j residue 421 PHE Chi-restraints excluded: chain j residue 494 LEU Chi-restraints excluded: chain k residue 13 GLU Chi-restraints excluded: chain k residue 54 LYS Chi-restraints excluded: chain k residue 127 ILE Chi-restraints excluded: chain l residue 56 SER Chi-restraints excluded: chain l residue 127 ILE Chi-restraints excluded: chain m residue 13 GLU Chi-restraints excluded: chain m residue 54 LYS Chi-restraints excluded: chain n residue 13 GLU Chi-restraints excluded: chain n residue 54 LYS Chi-restraints excluded: chain n residue 127 ILE Chi-restraints excluded: chain o residue 127 ILE Chi-restraints excluded: chain p residue 13 GLU Chi-restraints excluded: chain p residue 54 LYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1698 random chunks: chunk 1583 optimal weight: 40.0000 chunk 185 optimal weight: 6.9990 chunk 936 optimal weight: 0.9990 chunk 1199 optimal weight: 7.9990 chunk 929 optimal weight: 30.0000 chunk 1382 optimal weight: 30.0000 chunk 917 optimal weight: 9.9990 chunk 1636 optimal weight: 10.0000 chunk 1024 optimal weight: 4.9990 chunk 997 optimal weight: 0.0270 chunk 755 optimal weight: 5.9990 overall best weight: 3.8046 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** G 698 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 645 HIS ** H 728 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 905 ASN I 645 HIS ** I 728 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 307 ASN ** J 698 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 645 HIS ** K 728 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 905 ASN L 645 HIS ** L 728 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 59 ASN U 59 ASN W 59 ASN X 59 ASN e 659 GLN h 659 GLN l 114 GLN m 53 GLN m 73 GLN m 114 GLN o 114 GLN p 53 GLN p 114 GLN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8003 moved from start: 0.3782 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.042 138024 Z= 0.298 Angle : 0.605 9.470 187164 Z= 0.330 Chirality : 0.046 0.173 20922 Planarity : 0.005 0.081 24330 Dihedral : 4.875 27.026 18264 Min Nonbonded Distance : 2.122 Molprobity Statistics. All-atom Clashscore : 3.93 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.71 % Favored : 96.22 % Rotamer: Outliers : 3.17 % Allowed : 13.93 % Favored : 82.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.12 (0.06), residues: 17046 helix: 1.42 (0.08), residues: 4836 sheet: 0.62 (0.09), residues: 3534 loop : -1.30 (0.06), residues: 8676 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.002 TRP L 795 HIS 0.012 0.002 HIS I 827 PHE 0.024 0.002 PHE V 8 TYR 0.026 0.002 TYR P 104 ARG 0.007 0.001 ARG E 123 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34092 Ramachandran restraints generated. 17046 Oldfield, 0 Emsley, 17046 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34092 Ramachandran restraints generated. 17046 Oldfield, 0 Emsley, 17046 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1901 residues out of total 15354 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 465 poor density : 1436 time to evaluate : 11.487 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: A 89 LYS cc_start: 0.8239 (OUTLIER) cc_final: 0.7755 (mttm) REVERT: A 134 LYS cc_start: 0.5540 (mmtt) cc_final: 0.5281 (tppp) REVERT: A 300 LYS cc_start: 0.7125 (mttt) cc_final: 0.5767 (tptp) REVERT: A 365 GLU cc_start: 0.7217 (mm-30) cc_final: 0.6229 (mt-10) REVERT: A 378 ILE cc_start: 0.7358 (OUTLIER) cc_final: 0.6939 (mp) REVERT: A 395 GLU cc_start: 0.8723 (OUTLIER) cc_final: 0.8389 (mm-30) REVERT: A 517 TYR cc_start: 0.7668 (OUTLIER) cc_final: 0.7197 (m-10) REVERT: A 521 MET cc_start: 0.7681 (mmt) cc_final: 0.7381 (mmm) REVERT: B 178 LYS cc_start: 0.6762 (mttt) cc_final: 0.6371 (tptt) REVERT: B 188 ARG cc_start: 0.6223 (ptt-90) cc_final: 0.5297 (ptt180) REVERT: B 364 LEU cc_start: 0.8468 (OUTLIER) cc_final: 0.8235 (mm) REVERT: B 395 GLU cc_start: 0.8799 (OUTLIER) cc_final: 0.7642 (mp0) REVERT: B 470 GLU cc_start: 0.7868 (OUTLIER) cc_final: 0.7503 (mt-10) REVERT: B 517 TYR cc_start: 0.7691 (OUTLIER) cc_final: 0.7106 (m-10) REVERT: C 91 GLN cc_start: 0.8355 (OUTLIER) cc_final: 0.8104 (mt0) REVERT: C 134 LYS cc_start: 0.5451 (mmtt) cc_final: 0.4965 (tptp) REVERT: C 160 ARG cc_start: 0.6482 (OUTLIER) cc_final: 0.5585 (ttm170) REVERT: C 188 ARG cc_start: 0.6240 (ptt-90) cc_final: 0.5276 (ptt-90) REVERT: C 230 ILE cc_start: 0.7928 (OUTLIER) cc_final: 0.7653 (mt) REVERT: C 239 ARG cc_start: 0.7728 (OUTLIER) cc_final: 0.7149 (mmp80) REVERT: C 373 ASP cc_start: 0.7380 (t0) cc_final: 0.7170 (t0) REVERT: C 517 TYR cc_start: 0.7738 (OUTLIER) cc_final: 0.7262 (m-10) REVERT: C 521 MET cc_start: 0.7724 (mmt) cc_final: 0.7367 (mmp) REVERT: D 89 LYS cc_start: 0.8238 (OUTLIER) cc_final: 0.7753 (mttm) REVERT: D 134 LYS cc_start: 0.5526 (mmtt) cc_final: 0.5276 (tppp) REVERT: D 300 LYS cc_start: 0.7129 (mttt) cc_final: 0.5769 (tptp) REVERT: D 365 GLU cc_start: 0.7277 (mm-30) cc_final: 0.6245 (mt-10) REVERT: D 378 ILE cc_start: 0.7380 (OUTLIER) cc_final: 0.6948 (mp) REVERT: D 388 GLU cc_start: 0.7597 (OUTLIER) cc_final: 0.7156 (tm-30) REVERT: D 395 GLU cc_start: 0.8724 (OUTLIER) cc_final: 0.8384 (mm-30) REVERT: D 517 TYR cc_start: 0.7664 (OUTLIER) cc_final: 0.7194 (m-10) REVERT: D 521 MET cc_start: 0.7674 (mmt) cc_final: 0.7375 (mmm) REVERT: E 178 LYS cc_start: 0.6765 (mttt) cc_final: 0.6376 (tptt) REVERT: E 188 ARG cc_start: 0.6218 (ptt-90) cc_final: 0.5296 (ptt180) REVERT: E 364 LEU cc_start: 0.8472 (OUTLIER) cc_final: 0.8241 (mm) REVERT: E 395 GLU cc_start: 0.8798 (OUTLIER) cc_final: 0.7647 (mp0) REVERT: E 470 GLU cc_start: 0.7867 (OUTLIER) cc_final: 0.7503 (mt-10) REVERT: E 517 TYR cc_start: 0.7689 (OUTLIER) cc_final: 0.7104 (m-10) REVERT: F 91 GLN cc_start: 0.8388 (OUTLIER) cc_final: 0.8130 (mt0) REVERT: F 134 LYS cc_start: 0.5338 (mmtt) cc_final: 0.4806 (tptp) REVERT: F 160 ARG cc_start: 0.6484 (OUTLIER) cc_final: 0.5586 (ttm170) REVERT: F 188 ARG cc_start: 0.6240 (ptt-90) cc_final: 0.5276 (ptt-90) REVERT: F 230 ILE cc_start: 0.7923 (OUTLIER) cc_final: 0.7649 (mt) REVERT: F 239 ARG cc_start: 0.7728 (OUTLIER) cc_final: 0.7153 (mmp80) REVERT: F 373 ASP cc_start: 0.7383 (t0) cc_final: 0.7175 (t0) REVERT: F 517 TYR cc_start: 0.7739 (OUTLIER) cc_final: 0.7281 (m-10) REVERT: F 521 MET cc_start: 0.7645 (mmt) cc_final: 0.7307 (mmp) REVERT: G 257 GLU cc_start: 0.8127 (mp0) cc_final: 0.7576 (mp0) REVERT: G 591 GLU cc_start: 0.8220 (OUTLIER) cc_final: 0.7683 (pm20) REVERT: G 728 ASN cc_start: 0.7165 (t0) cc_final: 0.6878 (t0) REVERT: G 764 GLU cc_start: 0.7829 (OUTLIER) cc_final: 0.7492 (tt0) REVERT: G 834 LEU cc_start: 0.7025 (OUTLIER) cc_final: 0.6374 (mt) REVERT: H 38 GLU cc_start: 0.7502 (mt-10) cc_final: 0.7276 (mt-10) REVERT: H 51 ARG cc_start: 0.8767 (OUTLIER) cc_final: 0.7688 (mtt-85) REVERT: H 53 ILE cc_start: 0.8320 (OUTLIER) cc_final: 0.7966 (pt) REVERT: H 107 GLN cc_start: 0.8552 (OUTLIER) cc_final: 0.8240 (mm-40) REVERT: H 169 ASN cc_start: 0.7057 (OUTLIER) cc_final: 0.6555 (m110) REVERT: H 223 GLU cc_start: 0.7869 (OUTLIER) cc_final: 0.7547 (mp0) REVERT: H 500 MET cc_start: 0.8505 (mmm) cc_final: 0.8169 (mmm) REVERT: H 527 TYR cc_start: 0.7981 (m-80) cc_final: 0.7508 (m-80) REVERT: H 657 LYS cc_start: 0.8557 (mmtm) cc_final: 0.8313 (mppt) REVERT: H 670 GLU cc_start: 0.7761 (OUTLIER) cc_final: 0.7279 (mp0) REVERT: H 838 GLU cc_start: 0.5886 (OUTLIER) cc_final: 0.5241 (mm-30) REVERT: I 63 GLU cc_start: 0.7775 (mm-30) cc_final: 0.7483 (mm-30) REVERT: I 89 ASP cc_start: 0.6721 (p0) cc_final: 0.6311 (p0) REVERT: I 191 LYS cc_start: 0.6905 (OUTLIER) cc_final: 0.6440 (mtmp) REVERT: I 223 GLU cc_start: 0.7788 (OUTLIER) cc_final: 0.6767 (mp0) REVERT: I 257 GLU cc_start: 0.8230 (mp0) cc_final: 0.7432 (mm-30) REVERT: I 267 ILE cc_start: 0.9242 (OUTLIER) cc_final: 0.8950 (pt) REVERT: I 308 LYS cc_start: 0.8179 (mtpt) cc_final: 0.7741 (ttmm) REVERT: I 416 THR cc_start: 0.8776 (OUTLIER) cc_final: 0.8486 (p) REVERT: I 819 ARG cc_start: 0.8490 (OUTLIER) cc_final: 0.8196 (ttm110) REVERT: I 851 VAL cc_start: 0.7939 (t) cc_final: 0.7638 (m) REVERT: J 180 GLU cc_start: 0.6615 (mt-10) cc_final: 0.6357 (mt-10) REVERT: J 257 GLU cc_start: 0.8128 (mp0) cc_final: 0.7589 (mp0) REVERT: J 267 ILE cc_start: 0.9223 (OUTLIER) cc_final: 0.8950 (pt) REVERT: J 591 GLU cc_start: 0.8227 (OUTLIER) cc_final: 0.7692 (pm20) REVERT: J 728 ASN cc_start: 0.7169 (t0) cc_final: 0.6879 (t0) REVERT: J 764 GLU cc_start: 0.7815 (OUTLIER) cc_final: 0.7493 (tt0) REVERT: J 834 LEU cc_start: 0.7026 (OUTLIER) cc_final: 0.6375 (mt) REVERT: K 38 GLU cc_start: 0.7503 (mt-10) cc_final: 0.7277 (mt-10) REVERT: K 51 ARG cc_start: 0.8767 (OUTLIER) cc_final: 0.7697 (mtt-85) REVERT: K 53 ILE cc_start: 0.8337 (OUTLIER) cc_final: 0.7979 (pt) REVERT: K 107 GLN cc_start: 0.8556 (OUTLIER) cc_final: 0.8241 (mm-40) REVERT: K 169 ASN cc_start: 0.7058 (OUTLIER) cc_final: 0.6558 (m110) REVERT: K 223 GLU cc_start: 0.7868 (OUTLIER) cc_final: 0.7575 (mp0) REVERT: K 500 MET cc_start: 0.8503 (mmm) cc_final: 0.8140 (mmm) REVERT: K 527 TYR cc_start: 0.7984 (m-80) cc_final: 0.7498 (m-80) REVERT: K 657 LYS cc_start: 0.8561 (mmtm) cc_final: 0.8321 (mppt) REVERT: K 670 GLU cc_start: 0.7760 (OUTLIER) cc_final: 0.7279 (mp0) REVERT: K 838 GLU cc_start: 0.5884 (OUTLIER) cc_final: 0.5250 (mm-30) REVERT: L 63 GLU cc_start: 0.7774 (mm-30) cc_final: 0.7481 (mm-30) REVERT: L 89 ASP cc_start: 0.6716 (p0) cc_final: 0.6308 (p0) REVERT: L 191 LYS cc_start: 0.6908 (OUTLIER) cc_final: 0.6439 (mtmp) REVERT: L 223 GLU cc_start: 0.7788 (OUTLIER) cc_final: 0.6768 (mp0) REVERT: L 257 GLU cc_start: 0.8160 (mp0) cc_final: 0.7378 (mm-30) REVERT: L 267 ILE cc_start: 0.9241 (OUTLIER) cc_final: 0.8949 (pt) REVERT: L 308 LYS cc_start: 0.8181 (mtpt) cc_final: 0.7742 (ttmm) REVERT: L 416 THR cc_start: 0.8818 (OUTLIER) cc_final: 0.8532 (p) REVERT: L 819 ARG cc_start: 0.8491 (OUTLIER) cc_final: 0.8203 (ttm110) REVERT: L 851 VAL cc_start: 0.7931 (t) cc_final: 0.7665 (m) REVERT: M 180 GLU cc_start: 0.8163 (OUTLIER) cc_final: 0.7888 (tp30) REVERT: N 24 GLU cc_start: 0.7565 (tp30) cc_final: 0.7332 (mm-30) REVERT: N 157 GLU cc_start: 0.8153 (OUTLIER) cc_final: 0.7909 (tt0) REVERT: O 133 GLU cc_start: 0.8143 (OUTLIER) cc_final: 0.7546 (tp30) REVERT: P 180 GLU cc_start: 0.8163 (OUTLIER) cc_final: 0.7891 (tp30) REVERT: Q 133 GLU cc_start: 0.8146 (OUTLIER) cc_final: 0.7548 (tp30) REVERT: R 24 GLU cc_start: 0.7564 (tp30) cc_final: 0.7330 (mm-30) REVERT: R 157 GLU cc_start: 0.8157 (OUTLIER) cc_final: 0.7902 (tt0) REVERT: S 94 GLU cc_start: 0.7971 (OUTLIER) cc_final: 0.7736 (tm-30) REVERT: S 109 LEU cc_start: 0.8504 (OUTLIER) cc_final: 0.8266 (mp) REVERT: T 6 LYS cc_start: 0.8116 (mtpt) cc_final: 0.7915 (mtpp) REVERT: T 94 GLU cc_start: 0.8063 (OUTLIER) cc_final: 0.7805 (tt0) REVERT: U 37 LYS cc_start: 0.8874 (mmtt) cc_final: 0.8577 (mmtm) REVERT: U 71 THR cc_start: 0.9211 (OUTLIER) cc_final: 0.9010 (m) REVERT: U 78 GLU cc_start: 0.8097 (OUTLIER) cc_final: 0.7709 (tm-30) REVERT: U 94 GLU cc_start: 0.7776 (OUTLIER) cc_final: 0.7559 (tt0) REVERT: V 94 GLU cc_start: 0.7974 (OUTLIER) cc_final: 0.7738 (tm-30) REVERT: V 109 LEU cc_start: 0.8574 (OUTLIER) cc_final: 0.8325 (mp) REVERT: W 94 GLU cc_start: 0.8062 (OUTLIER) cc_final: 0.7805 (tt0) REVERT: X 37 LYS cc_start: 0.8872 (mmtt) cc_final: 0.8573 (mmtm) REVERT: X 78 GLU cc_start: 0.8097 (OUTLIER) cc_final: 0.7713 (tm-30) REVERT: X 94 GLU cc_start: 0.7748 (OUTLIER) cc_final: 0.7534 (tt0) REVERT: Z 87 PHE cc_start: 0.9050 (OUTLIER) cc_final: 0.7459 (m-80) REVERT: a 15 GLU cc_start: 0.8049 (OUTLIER) cc_final: 0.7642 (mm-30) REVERT: a 20 ASP cc_start: 0.6974 (OUTLIER) cc_final: 0.6635 (m-30) REVERT: a 73 ASP cc_start: 0.7554 (OUTLIER) cc_final: 0.7340 (m-30) REVERT: a 87 PHE cc_start: 0.8929 (OUTLIER) cc_final: 0.8137 (m-80) REVERT: b 15 GLU cc_start: 0.8091 (OUTLIER) cc_final: 0.7231 (mm-30) REVERT: b 20 ASP cc_start: 0.7044 (OUTLIER) cc_final: 0.6837 (m-30) REVERT: c 87 PHE cc_start: 0.9062 (OUTLIER) cc_final: 0.7584 (m-80) REVERT: d 15 GLU cc_start: 0.8048 (OUTLIER) cc_final: 0.7643 (mm-30) REVERT: d 20 ASP cc_start: 0.6971 (OUTLIER) cc_final: 0.6638 (m-30) REVERT: d 87 PHE cc_start: 0.8893 (OUTLIER) cc_final: 0.8089 (m-80) REVERT: e 12 GLU cc_start: 0.7802 (mm-30) cc_final: 0.7545 (mm-30) REVERT: e 89 ASN cc_start: 0.7643 (t0) cc_final: 0.7227 (t0) REVERT: e 90 ARG cc_start: 0.8218 (OUTLIER) cc_final: 0.7764 (ttp-170) REVERT: e 245 GLN cc_start: 0.8635 (OUTLIER) cc_final: 0.7405 (tm-30) REVERT: e 380 ASP cc_start: 0.6899 (m-30) cc_final: 0.6286 (t70) REVERT: e 421 PHE cc_start: 0.2214 (OUTLIER) cc_final: 0.1811 (m-10) REVERT: f 89 ASN cc_start: 0.7211 (t0) cc_final: 0.6728 (t0) REVERT: f 90 ARG cc_start: 0.8240 (OUTLIER) cc_final: 0.7481 (ttp-170) REVERT: g 184 MET cc_start: 0.7352 (OUTLIER) cc_final: 0.6863 (mtt) REVERT: g 245 GLN cc_start: 0.8636 (OUTLIER) cc_final: 0.8195 (tp40) REVERT: h 12 GLU cc_start: 0.7800 (mm-30) cc_final: 0.7540 (mm-30) REVERT: h 89 ASN cc_start: 0.7639 (t0) cc_final: 0.7221 (t0) REVERT: h 90 ARG cc_start: 0.8221 (OUTLIER) cc_final: 0.7770 (ttp-170) REVERT: h 111 MET cc_start: 0.8905 (mmm) cc_final: 0.8575 (mmm) REVERT: h 245 GLN cc_start: 0.8640 (OUTLIER) cc_final: 0.7402 (tm-30) REVERT: h 380 ASP cc_start: 0.6920 (m-30) cc_final: 0.6295 (t70) REVERT: h 421 PHE cc_start: 0.2284 (OUTLIER) cc_final: 0.1871 (m-10) REVERT: h 549 MET cc_start: 0.8667 (mtp) cc_final: 0.8406 (mtm) REVERT: i 41 LYS cc_start: 0.8348 (mttt) cc_final: 0.8031 (mttm) REVERT: i 89 ASN cc_start: 0.7210 (t0) cc_final: 0.6718 (t0) REVERT: i 90 ARG cc_start: 0.8246 (OUTLIER) cc_final: 0.7479 (ttp-170) REVERT: j 184 MET cc_start: 0.7355 (OUTLIER) cc_final: 0.6864 (mtt) REVERT: j 245 GLN cc_start: 0.8682 (OUTLIER) cc_final: 0.7163 (tm-30) REVERT: j 375 ASP cc_start: 0.7492 (m-30) cc_final: 0.7152 (p0) REVERT: k 13 GLU cc_start: 0.7810 (OUTLIER) cc_final: 0.7244 (mm-30) REVERT: k 23 GLU cc_start: 0.6546 (OUTLIER) cc_final: 0.6225 (tt0) REVERT: l 13 GLU cc_start: 0.7597 (OUTLIER) cc_final: 0.7040 (mm-30) REVERT: m 13 GLU cc_start: 0.7907 (OUTLIER) cc_final: 0.7478 (mt-10) REVERT: n 13 GLU cc_start: 0.7805 (OUTLIER) cc_final: 0.7251 (mm-30) REVERT: n 23 GLU cc_start: 0.6570 (OUTLIER) cc_final: 0.6234 (tt0) REVERT: o 13 GLU cc_start: 0.7607 (OUTLIER) cc_final: 0.7033 (mm-30) REVERT: p 13 GLU cc_start: 0.7907 (OUTLIER) cc_final: 0.7474 (mt-10) REVERT: p 114 GLN cc_start: 0.8337 (OUTLIER) cc_final: 0.8080 (mt0) REVERT: p 116 THR cc_start: 0.8481 (p) cc_final: 0.8178 (t) outliers start: 465 outliers final: 230 residues processed: 1744 average time/residue: 1.8681 time to fit residues: 4704.7674 Evaluate side-chains 1697 residues out of total 15354 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 337 poor density : 1360 time to evaluate : 11.333 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 LYS Chi-restraints excluded: chain A residue 70 ILE Chi-restraints excluded: chain A residue 89 LYS Chi-restraints excluded: chain A residue 125 THR Chi-restraints excluded: chain A residue 335 THR Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 378 ILE Chi-restraints excluded: chain A residue 395 GLU Chi-restraints excluded: chain A residue 468 VAL Chi-restraints excluded: chain A residue 503 MET Chi-restraints excluded: chain A residue 517 TYR Chi-restraints excluded: chain A residue 535 GLN Chi-restraints excluded: chain B residue 70 ILE Chi-restraints excluded: chain B residue 171 VAL Chi-restraints excluded: chain B residue 205 ILE Chi-restraints excluded: chain B residue 230 ILE Chi-restraints excluded: chain B residue 364 LEU Chi-restraints excluded: chain B residue 368 LEU Chi-restraints excluded: chain B residue 380 GLN Chi-restraints excluded: chain B residue 395 GLU Chi-restraints excluded: chain B residue 470 GLU Chi-restraints excluded: chain B residue 517 TYR Chi-restraints excluded: chain C residue 6 LYS Chi-restraints excluded: chain C residue 91 GLN Chi-restraints excluded: chain C residue 123 ARG Chi-restraints excluded: chain C residue 160 ARG Chi-restraints excluded: chain C residue 171 VAL Chi-restraints excluded: chain C residue 205 ILE Chi-restraints excluded: chain C residue 230 ILE Chi-restraints excluded: chain C residue 239 ARG Chi-restraints excluded: chain C residue 356 LYS Chi-restraints excluded: chain C residue 359 ILE Chi-restraints excluded: chain C residue 378 ILE Chi-restraints excluded: chain C residue 468 VAL Chi-restraints excluded: chain C residue 517 TYR Chi-restraints excluded: chain D residue 6 LYS Chi-restraints excluded: chain D residue 70 ILE Chi-restraints excluded: chain D residue 89 LYS Chi-restraints excluded: chain D residue 125 THR Chi-restraints excluded: chain D residue 335 THR Chi-restraints excluded: chain D residue 368 LEU Chi-restraints excluded: chain D residue 378 ILE Chi-restraints excluded: chain D residue 388 GLU Chi-restraints excluded: chain D residue 395 GLU Chi-restraints excluded: chain D residue 468 VAL Chi-restraints excluded: chain D residue 503 MET Chi-restraints excluded: chain D residue 517 TYR Chi-restraints excluded: chain D residue 535 GLN Chi-restraints excluded: chain E residue 70 ILE Chi-restraints excluded: chain E residue 171 VAL Chi-restraints excluded: chain E residue 205 ILE Chi-restraints excluded: chain E residue 230 ILE Chi-restraints excluded: chain E residue 364 LEU Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 380 GLN Chi-restraints excluded: chain E residue 395 GLU Chi-restraints excluded: chain E residue 470 GLU Chi-restraints excluded: chain E residue 517 TYR Chi-restraints excluded: chain F residue 6 LYS Chi-restraints excluded: chain F residue 91 GLN Chi-restraints excluded: chain F residue 123 ARG Chi-restraints excluded: chain F residue 160 ARG Chi-restraints excluded: chain F residue 171 VAL Chi-restraints excluded: chain F residue 205 ILE Chi-restraints excluded: chain F residue 230 ILE Chi-restraints excluded: chain F residue 239 ARG Chi-restraints excluded: chain F residue 356 LYS Chi-restraints excluded: chain F residue 359 ILE Chi-restraints excluded: chain F residue 378 ILE Chi-restraints excluded: chain F residue 468 VAL Chi-restraints excluded: chain F residue 517 TYR Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 345 ASP Chi-restraints excluded: chain G residue 389 VAL Chi-restraints excluded: chain G residue 477 LEU Chi-restraints excluded: chain G residue 539 VAL Chi-restraints excluded: chain G residue 542 SER Chi-restraints excluded: chain G residue 574 THR Chi-restraints excluded: chain G residue 584 GLU Chi-restraints excluded: chain G residue 591 GLU Chi-restraints excluded: chain G residue 615 SER Chi-restraints excluded: chain G residue 616 LEU Chi-restraints excluded: chain G residue 725 LYS Chi-restraints excluded: chain G residue 764 GLU Chi-restraints excluded: chain G residue 834 LEU Chi-restraints excluded: chain G residue 851 VAL Chi-restraints excluded: chain G residue 901 VAL Chi-restraints excluded: chain G residue 905 ASN Chi-restraints excluded: chain H residue 15 ASP Chi-restraints excluded: chain H residue 51 ARG Chi-restraints excluded: chain H residue 53 ILE Chi-restraints excluded: chain H residue 107 GLN Chi-restraints excluded: chain H residue 169 ASN Chi-restraints excluded: chain H residue 223 GLU Chi-restraints excluded: chain H residue 345 ASP Chi-restraints excluded: chain H residue 539 VAL Chi-restraints excluded: chain H residue 574 THR Chi-restraints excluded: chain H residue 602 SER Chi-restraints excluded: chain H residue 615 SER Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 636 SER Chi-restraints excluded: chain H residue 670 GLU Chi-restraints excluded: chain H residue 834 LEU Chi-restraints excluded: chain H residue 838 GLU Chi-restraints excluded: chain H residue 851 VAL Chi-restraints excluded: chain H residue 905 ASN Chi-restraints excluded: chain H residue 912 LYS Chi-restraints excluded: chain I residue 15 ASP Chi-restraints excluded: chain I residue 74 THR Chi-restraints excluded: chain I residue 92 GLU Chi-restraints excluded: chain I residue 169 ASN Chi-restraints excluded: chain I residue 191 LYS Chi-restraints excluded: chain I residue 223 GLU Chi-restraints excluded: chain I residue 266 LYS Chi-restraints excluded: chain I residue 267 ILE Chi-restraints excluded: chain I residue 338 LEU Chi-restraints excluded: chain I residue 345 ASP Chi-restraints excluded: chain I residue 416 THR Chi-restraints excluded: chain I residue 539 VAL Chi-restraints excluded: chain I residue 542 SER Chi-restraints excluded: chain I residue 574 THR Chi-restraints excluded: chain I residue 584 GLU Chi-restraints excluded: chain I residue 636 SER Chi-restraints excluded: chain I residue 819 ARG Chi-restraints excluded: chain I residue 864 SER Chi-restraints excluded: chain I residue 905 ASN Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain J residue 169 ASN Chi-restraints excluded: chain J residue 267 ILE Chi-restraints excluded: chain J residue 332 LYS Chi-restraints excluded: chain J residue 345 ASP Chi-restraints excluded: chain J residue 389 VAL Chi-restraints excluded: chain J residue 539 VAL Chi-restraints excluded: chain J residue 542 SER Chi-restraints excluded: chain J residue 574 THR Chi-restraints excluded: chain J residue 584 GLU Chi-restraints excluded: chain J residue 591 GLU Chi-restraints excluded: chain J residue 615 SER Chi-restraints excluded: chain J residue 616 LEU Chi-restraints excluded: chain J residue 725 LYS Chi-restraints excluded: chain J residue 764 GLU Chi-restraints excluded: chain J residue 834 LEU Chi-restraints excluded: chain J residue 851 VAL Chi-restraints excluded: chain J residue 901 VAL Chi-restraints excluded: chain J residue 905 ASN Chi-restraints excluded: chain K residue 15 ASP Chi-restraints excluded: chain K residue 51 ARG Chi-restraints excluded: chain K residue 53 ILE Chi-restraints excluded: chain K residue 107 GLN Chi-restraints excluded: chain K residue 169 ASN Chi-restraints excluded: chain K residue 223 GLU Chi-restraints excluded: chain K residue 345 ASP Chi-restraints excluded: chain K residue 416 THR Chi-restraints excluded: chain K residue 539 VAL Chi-restraints excluded: chain K residue 574 THR Chi-restraints excluded: chain K residue 615 SER Chi-restraints excluded: chain K residue 616 LEU Chi-restraints excluded: chain K residue 636 SER Chi-restraints excluded: chain K residue 670 GLU Chi-restraints excluded: chain K residue 834 LEU Chi-restraints excluded: chain K residue 838 GLU Chi-restraints excluded: chain K residue 851 VAL Chi-restraints excluded: chain K residue 905 ASN Chi-restraints excluded: chain K residue 912 LYS Chi-restraints excluded: chain L residue 15 ASP Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 92 GLU Chi-restraints excluded: chain L residue 169 ASN Chi-restraints excluded: chain L residue 191 LYS Chi-restraints excluded: chain L residue 223 GLU Chi-restraints excluded: chain L residue 266 LYS Chi-restraints excluded: chain L residue 267 ILE Chi-restraints excluded: chain L residue 338 LEU Chi-restraints excluded: chain L residue 345 ASP Chi-restraints excluded: chain L residue 416 THR Chi-restraints excluded: chain L residue 539 VAL Chi-restraints excluded: chain L residue 542 SER Chi-restraints excluded: chain L residue 574 THR Chi-restraints excluded: chain L residue 584 GLU Chi-restraints excluded: chain L residue 636 SER Chi-restraints excluded: chain L residue 819 ARG Chi-restraints excluded: chain L residue 864 SER Chi-restraints excluded: chain L residue 905 ASN Chi-restraints excluded: chain M residue 47 GLU Chi-restraints excluded: chain M residue 85 VAL Chi-restraints excluded: chain M residue 86 THR Chi-restraints excluded: chain M residue 147 MET Chi-restraints excluded: chain M residue 157 GLU Chi-restraints excluded: chain M residue 171 ASP Chi-restraints excluded: chain M residue 180 GLU Chi-restraints excluded: chain N residue 85 VAL Chi-restraints excluded: chain N residue 157 GLU Chi-restraints excluded: chain N residue 215 THR Chi-restraints excluded: chain O residue 67 THR Chi-restraints excluded: chain O residue 131 ASP Chi-restraints excluded: chain O residue 133 GLU Chi-restraints excluded: chain O residue 171 ASP Chi-restraints excluded: chain O residue 209 ASN Chi-restraints excluded: chain O residue 215 THR Chi-restraints excluded: chain P residue 47 GLU Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 86 THR Chi-restraints excluded: chain P residue 147 MET Chi-restraints excluded: chain P residue 157 GLU Chi-restraints excluded: chain P residue 171 ASP Chi-restraints excluded: chain P residue 180 GLU Chi-restraints excluded: chain Q residue 67 THR Chi-restraints excluded: chain Q residue 131 ASP Chi-restraints excluded: chain Q residue 133 GLU Chi-restraints excluded: chain Q residue 171 ASP Chi-restraints excluded: chain Q residue 215 THR Chi-restraints excluded: chain R residue 85 VAL Chi-restraints excluded: chain R residue 157 GLU Chi-restraints excluded: chain R residue 215 THR Chi-restraints excluded: chain S residue 7 ASP Chi-restraints excluded: chain S residue 45 THR Chi-restraints excluded: chain S residue 66 SER Chi-restraints excluded: chain S residue 92 ASP Chi-restraints excluded: chain S residue 94 GLU Chi-restraints excluded: chain S residue 100 GLN Chi-restraints excluded: chain S residue 109 LEU Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 45 THR Chi-restraints excluded: chain T residue 66 SER Chi-restraints excluded: chain T residue 94 GLU Chi-restraints excluded: chain U residue 21 THR Chi-restraints excluded: chain U residue 22 SER Chi-restraints excluded: chain U residue 45 THR Chi-restraints excluded: chain U residue 66 SER Chi-restraints excluded: chain U residue 71 THR Chi-restraints excluded: chain U residue 78 GLU Chi-restraints excluded: chain U residue 88 GLU Chi-restraints excluded: chain U residue 94 GLU Chi-restraints excluded: chain U residue 97 ASP Chi-restraints excluded: chain V residue 7 ASP Chi-restraints excluded: chain V residue 45 THR Chi-restraints excluded: chain V residue 66 SER Chi-restraints excluded: chain V residue 92 ASP Chi-restraints excluded: chain V residue 94 GLU Chi-restraints excluded: chain V residue 100 GLN Chi-restraints excluded: chain V residue 109 LEU Chi-restraints excluded: chain W residue 21 THR Chi-restraints excluded: chain W residue 45 THR Chi-restraints excluded: chain W residue 66 SER Chi-restraints excluded: chain W residue 94 GLU Chi-restraints excluded: chain X residue 21 THR Chi-restraints excluded: chain X residue 45 THR Chi-restraints excluded: chain X residue 66 SER Chi-restraints excluded: chain X residue 78 GLU Chi-restraints excluded: chain X residue 88 GLU Chi-restraints excluded: chain X residue 94 GLU Chi-restraints excluded: chain X residue 97 ASP Chi-restraints excluded: chain Y residue 3 THR Chi-restraints excluded: chain Y residue 88 GLU Chi-restraints excluded: chain Z residue 87 PHE Chi-restraints excluded: chain Z residue 95 THR Chi-restraints excluded: chain a residue 3 THR Chi-restraints excluded: chain a residue 15 GLU Chi-restraints excluded: chain a residue 20 ASP Chi-restraints excluded: chain a residue 73 ASP Chi-restraints excluded: chain a residue 87 PHE Chi-restraints excluded: chain a residue 95 THR Chi-restraints excluded: chain b residue 3 THR Chi-restraints excluded: chain b residue 15 GLU Chi-restraints excluded: chain b residue 20 ASP Chi-restraints excluded: chain b residue 88 GLU Chi-restraints excluded: chain c residue 87 PHE Chi-restraints excluded: chain c residue 95 THR Chi-restraints excluded: chain d residue 3 THR Chi-restraints excluded: chain d residue 15 GLU Chi-restraints excluded: chain d residue 20 ASP Chi-restraints excluded: chain d residue 87 PHE Chi-restraints excluded: chain d residue 88 GLU Chi-restraints excluded: chain d residue 95 THR Chi-restraints excluded: chain e residue 77 VAL Chi-restraints excluded: chain e residue 90 ARG Chi-restraints excluded: chain e residue 151 VAL Chi-restraints excluded: chain e residue 245 GLN Chi-restraints excluded: chain e residue 261 ASN Chi-restraints excluded: chain e residue 421 PHE Chi-restraints excluded: chain e residue 494 LEU Chi-restraints excluded: chain f residue 88 GLU Chi-restraints excluded: chain f residue 90 ARG Chi-restraints excluded: chain f residue 105 MET Chi-restraints excluded: chain f residue 133 ASP Chi-restraints excluded: chain f residue 151 VAL Chi-restraints excluded: chain f residue 273 VAL Chi-restraints excluded: chain f residue 421 PHE Chi-restraints excluded: chain f residue 494 LEU Chi-restraints excluded: chain g residue 133 ASP Chi-restraints excluded: chain g residue 151 VAL Chi-restraints excluded: chain g residue 184 MET Chi-restraints excluded: chain g residue 245 GLN Chi-restraints excluded: chain g residue 273 VAL Chi-restraints excluded: chain g residue 421 PHE Chi-restraints excluded: chain g residue 494 LEU Chi-restraints excluded: chain g residue 525 SER Chi-restraints excluded: chain g residue 689 MET Chi-restraints excluded: chain h residue 77 VAL Chi-restraints excluded: chain h residue 90 ARG Chi-restraints excluded: chain h residue 151 VAL Chi-restraints excluded: chain h residue 245 GLN Chi-restraints excluded: chain h residue 261 ASN Chi-restraints excluded: chain h residue 421 PHE Chi-restraints excluded: chain h residue 494 LEU Chi-restraints excluded: chain i residue 88 GLU Chi-restraints excluded: chain i residue 90 ARG Chi-restraints excluded: chain i residue 105 MET Chi-restraints excluded: chain i residue 133 ASP Chi-restraints excluded: chain i residue 151 VAL Chi-restraints excluded: chain i residue 273 VAL Chi-restraints excluded: chain i residue 421 PHE Chi-restraints excluded: chain i residue 494 LEU Chi-restraints excluded: chain i residue 656 MET Chi-restraints excluded: chain j residue 151 VAL Chi-restraints excluded: chain j residue 184 MET Chi-restraints excluded: chain j residue 245 GLN Chi-restraints excluded: chain j residue 273 VAL Chi-restraints excluded: chain j residue 421 PHE Chi-restraints excluded: chain j residue 494 LEU Chi-restraints excluded: chain j residue 525 SER Chi-restraints excluded: chain j residue 689 MET Chi-restraints excluded: chain k residue 13 GLU Chi-restraints excluded: chain k residue 23 GLU Chi-restraints excluded: chain l residue 13 GLU Chi-restraints excluded: chain l residue 56 SER Chi-restraints excluded: chain l residue 127 ILE Chi-restraints excluded: chain m residue 13 GLU Chi-restraints excluded: chain m residue 54 LYS Chi-restraints excluded: chain n residue 13 GLU Chi-restraints excluded: chain n residue 23 GLU Chi-restraints excluded: chain o residue 13 GLU Chi-restraints excluded: chain o residue 56 SER Chi-restraints excluded: chain o residue 127 ILE Chi-restraints excluded: chain p residue 13 GLU Chi-restraints excluded: chain p residue 54 LYS Chi-restraints excluded: chain p residue 114 GLN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1698 random chunks: chunk 1012 optimal weight: 6.9990 chunk 653 optimal weight: 10.0000 chunk 977 optimal weight: 0.6980 chunk 492 optimal weight: 4.9990 chunk 321 optimal weight: 3.9990 chunk 317 optimal weight: 10.0000 chunk 1040 optimal weight: 9.9990 chunk 1115 optimal weight: 0.0070 chunk 809 optimal weight: 0.9980 chunk 152 optimal weight: 0.7980 chunk 1286 optimal weight: 0.9990 overall best weight: 0.7000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 698 GLN G 775 ASN ** H 728 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 731 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 905 ASN J 698 GLN J 775 ASN ** K 728 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 731 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 905 ASN M 92 ASN N 92 ASN P 92 ASN T 59 ASN U 59 ASN W 59 ASN X 59 ASN i 470 ASN i 659 GLN j 259 ASN j 261 ASN l 114 GLN m 53 GLN m 114 GLN o 114 GLN p 53 GLN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7930 moved from start: 0.3923 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.039 138024 Z= 0.124 Angle : 0.466 9.145 187164 Z= 0.253 Chirality : 0.041 0.184 20922 Planarity : 0.004 0.081 24330 Dihedral : 4.377 21.668 18264 Min Nonbonded Distance : 2.172 Molprobity Statistics. All-atom Clashscore : 3.83 Ramachandran Plot: Outliers : 0.07 % Allowed : 2.52 % Favored : 97.41 % Rotamer: Outliers : 2.12 % Allowed : 15.06 % Favored : 82.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.11 (0.06), residues: 17046 helix: 1.75 (0.08), residues: 4836 sheet: 0.71 (0.09), residues: 3222 loop : -1.16 (0.06), residues: 8988 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.083 0.001 TRP G 795 HIS 0.005 0.001 HIS H 839 PHE 0.026 0.001 PHE e 377 TYR 0.014 0.001 TYR R 104 ARG 0.009 0.000 ARG E 123 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34092 Ramachandran restraints generated. 17046 Oldfield, 0 Emsley, 17046 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34092 Ramachandran restraints generated. 17046 Oldfield, 0 Emsley, 17046 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1756 residues out of total 15354 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 311 poor density : 1445 time to evaluate : 11.568 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 134 LYS cc_start: 0.5673 (mmtt) cc_final: 0.5297 (tppp) REVERT: A 300 LYS cc_start: 0.7060 (mttt) cc_final: 0.5742 (tptp) REVERT: A 365 GLU cc_start: 0.7164 (mm-30) cc_final: 0.6349 (mt-10) REVERT: A 378 ILE cc_start: 0.7218 (OUTLIER) cc_final: 0.6727 (mp) REVERT: A 404 ASP cc_start: 0.7709 (m-30) cc_final: 0.7361 (m-30) REVERT: A 517 TYR cc_start: 0.7598 (OUTLIER) cc_final: 0.7163 (m-80) REVERT: A 521 MET cc_start: 0.7655 (mmt) cc_final: 0.7364 (mmm) REVERT: B 178 LYS cc_start: 0.6752 (mttt) cc_final: 0.6283 (tptt) REVERT: B 188 ARG cc_start: 0.6063 (ptt-90) cc_final: 0.5128 (ptt180) REVERT: B 356 LYS cc_start: 0.7398 (tttt) cc_final: 0.7163 (ttmm) REVERT: B 517 TYR cc_start: 0.7400 (OUTLIER) cc_final: 0.6802 (m-10) REVERT: C 91 GLN cc_start: 0.8335 (OUTLIER) cc_final: 0.8092 (mt0) REVERT: C 134 LYS cc_start: 0.5388 (mmtt) cc_final: 0.4928 (tptp) REVERT: C 160 ARG cc_start: 0.6292 (OUTLIER) cc_final: 0.5364 (ttm170) REVERT: C 188 ARG cc_start: 0.6095 (ptt-90) cc_final: 0.5177 (ptt180) REVERT: C 230 ILE cc_start: 0.7732 (OUTLIER) cc_final: 0.7496 (mt) REVERT: C 239 ARG cc_start: 0.7597 (OUTLIER) cc_final: 0.6979 (mmp80) REVERT: C 373 ASP cc_start: 0.7192 (t0) cc_final: 0.6945 (t70) REVERT: C 517 TYR cc_start: 0.7551 (OUTLIER) cc_final: 0.6968 (m-10) REVERT: C 521 MET cc_start: 0.7760 (mmt) cc_final: 0.7356 (mmp) REVERT: D 134 LYS cc_start: 0.5665 (mmtt) cc_final: 0.5289 (tppp) REVERT: D 300 LYS cc_start: 0.7065 (mttt) cc_final: 0.5745 (tptp) REVERT: D 365 GLU cc_start: 0.7143 (mm-30) cc_final: 0.6287 (mt-10) REVERT: D 378 ILE cc_start: 0.7243 (OUTLIER) cc_final: 0.6751 (mp) REVERT: D 388 GLU cc_start: 0.7514 (OUTLIER) cc_final: 0.7059 (tm-30) REVERT: D 517 TYR cc_start: 0.7595 (OUTLIER) cc_final: 0.7160 (m-80) REVERT: D 521 MET cc_start: 0.7648 (mmt) cc_final: 0.7359 (mmm) REVERT: E 178 LYS cc_start: 0.6754 (mttt) cc_final: 0.6286 (tptt) REVERT: E 188 ARG cc_start: 0.6063 (ptt-90) cc_final: 0.5131 (ptt180) REVERT: E 517 TYR cc_start: 0.7404 (OUTLIER) cc_final: 0.6790 (m-10) REVERT: F 91 GLN cc_start: 0.8310 (tt0) cc_final: 0.8075 (mt0) REVERT: F 134 LYS cc_start: 0.5204 (mmtt) cc_final: 0.4835 (tptp) REVERT: F 160 ARG cc_start: 0.6293 (OUTLIER) cc_final: 0.5363 (ttm170) REVERT: F 188 ARG cc_start: 0.6089 (ptt-90) cc_final: 0.5175 (ptt180) REVERT: F 230 ILE cc_start: 0.7730 (OUTLIER) cc_final: 0.7494 (mt) REVERT: F 239 ARG cc_start: 0.7594 (OUTLIER) cc_final: 0.6981 (mmp80) REVERT: F 373 ASP cc_start: 0.7194 (t0) cc_final: 0.6949 (t70) REVERT: F 517 TYR cc_start: 0.7552 (OUTLIER) cc_final: 0.6998 (m-10) REVERT: F 521 MET cc_start: 0.7710 (mmt) cc_final: 0.7343 (mmp) REVERT: G 180 GLU cc_start: 0.6487 (mt-10) cc_final: 0.6132 (mt-10) REVERT: G 222 GLU cc_start: 0.7379 (mm-30) cc_final: 0.7175 (mt-10) REVERT: G 257 GLU cc_start: 0.8079 (mp0) cc_final: 0.7575 (mp0) REVERT: G 591 GLU cc_start: 0.8082 (OUTLIER) cc_final: 0.7588 (pm20) REVERT: G 728 ASN cc_start: 0.6734 (t0) cc_final: 0.6507 (t0) REVERT: G 834 LEU cc_start: 0.6652 (OUTLIER) cc_final: 0.6155 (mt) REVERT: G 851 VAL cc_start: 0.8157 (OUTLIER) cc_final: 0.7858 (m) REVERT: H 51 ARG cc_start: 0.8744 (OUTLIER) cc_final: 0.7711 (mtt-85) REVERT: H 107 GLN cc_start: 0.8473 (OUTLIER) cc_final: 0.8260 (mm-40) REVERT: H 169 ASN cc_start: 0.6966 (OUTLIER) cc_final: 0.6509 (m110) REVERT: H 257 GLU cc_start: 0.8029 (mp0) cc_final: 0.7734 (mp0) REVERT: H 500 MET cc_start: 0.8479 (mmm) cc_final: 0.8206 (mmm) REVERT: H 527 TYR cc_start: 0.7891 (m-80) cc_final: 0.7430 (m-80) REVERT: H 670 GLU cc_start: 0.7734 (OUTLIER) cc_final: 0.7382 (mp0) REVERT: H 726 GLN cc_start: 0.7380 (OUTLIER) cc_final: 0.7179 (pm20) REVERT: I 63 GLU cc_start: 0.7677 (mm-30) cc_final: 0.7406 (mm-30) REVERT: I 89 ASP cc_start: 0.6629 (p0) cc_final: 0.6264 (p0) REVERT: I 223 GLU cc_start: 0.7762 (OUTLIER) cc_final: 0.6718 (mp0) REVERT: I 257 GLU cc_start: 0.8100 (mp0) cc_final: 0.7381 (mm-30) REVERT: I 267 ILE cc_start: 0.9177 (OUTLIER) cc_final: 0.8878 (pt) REVERT: I 307 ASN cc_start: 0.8141 (OUTLIER) cc_final: 0.7782 (t160) REVERT: I 308 LYS cc_start: 0.7999 (mtpt) cc_final: 0.7611 (ttmm) REVERT: I 416 THR cc_start: 0.8723 (OUTLIER) cc_final: 0.8505 (p) REVERT: I 788 LYS cc_start: 0.7511 (OUTLIER) cc_final: 0.7280 (mmtt) REVERT: I 819 ARG cc_start: 0.8392 (OUTLIER) cc_final: 0.8080 (ttm110) REVERT: I 851 VAL cc_start: 0.7744 (t) cc_final: 0.7449 (m) REVERT: J 180 GLU cc_start: 0.6497 (mt-10) cc_final: 0.6133 (mt-10) REVERT: J 222 GLU cc_start: 0.7381 (mm-30) cc_final: 0.7179 (mt-10) REVERT: J 257 GLU cc_start: 0.8081 (mp0) cc_final: 0.7575 (mp0) REVERT: J 267 ILE cc_start: 0.9207 (OUTLIER) cc_final: 0.8921 (pt) REVERT: J 332 LYS cc_start: 0.8166 (OUTLIER) cc_final: 0.7733 (mtpp) REVERT: J 591 GLU cc_start: 0.8084 (OUTLIER) cc_final: 0.7574 (pm20) REVERT: J 728 ASN cc_start: 0.6707 (t0) cc_final: 0.6480 (t0) REVERT: J 834 LEU cc_start: 0.6720 (OUTLIER) cc_final: 0.6212 (mt) REVERT: J 851 VAL cc_start: 0.8149 (OUTLIER) cc_final: 0.7852 (m) REVERT: K 51 ARG cc_start: 0.8744 (OUTLIER) cc_final: 0.7716 (mtt-85) REVERT: K 107 GLN cc_start: 0.8473 (OUTLIER) cc_final: 0.8262 (mm-40) REVERT: K 169 ASN cc_start: 0.7029 (OUTLIER) cc_final: 0.6560 (m110) REVERT: K 257 GLU cc_start: 0.8056 (mp0) cc_final: 0.7732 (mp0) REVERT: K 500 MET cc_start: 0.8478 (mmm) cc_final: 0.8205 (mmm) REVERT: K 527 TYR cc_start: 0.7888 (m-80) cc_final: 0.7422 (m-80) REVERT: K 670 GLU cc_start: 0.7732 (OUTLIER) cc_final: 0.7362 (mp0) REVERT: K 726 GLN cc_start: 0.7381 (OUTLIER) cc_final: 0.7179 (pm20) REVERT: K 838 GLU cc_start: 0.5842 (OUTLIER) cc_final: 0.5202 (mm-30) REVERT: L 63 GLU cc_start: 0.7676 (mm-30) cc_final: 0.7407 (mm-30) REVERT: L 89 ASP cc_start: 0.6638 (p0) cc_final: 0.6269 (p0) REVERT: L 223 GLU cc_start: 0.7763 (OUTLIER) cc_final: 0.6718 (mp0) REVERT: L 257 GLU cc_start: 0.8114 (mp0) cc_final: 0.7393 (mm-30) REVERT: L 267 ILE cc_start: 0.9177 (OUTLIER) cc_final: 0.8878 (pt) REVERT: L 307 ASN cc_start: 0.8146 (OUTLIER) cc_final: 0.7785 (t160) REVERT: L 308 LYS cc_start: 0.8003 (mtpt) cc_final: 0.7616 (ttmm) REVERT: L 416 THR cc_start: 0.8710 (OUTLIER) cc_final: 0.8477 (p) REVERT: L 788 LYS cc_start: 0.7512 (OUTLIER) cc_final: 0.7281 (mmtt) REVERT: L 819 ARG cc_start: 0.8394 (OUTLIER) cc_final: 0.8083 (ttm110) REVERT: L 851 VAL cc_start: 0.7764 (t) cc_final: 0.7474 (m) REVERT: M 180 GLU cc_start: 0.8062 (OUTLIER) cc_final: 0.7406 (pm20) REVERT: N 24 GLU cc_start: 0.7429 (tp30) cc_final: 0.7200 (mm-30) REVERT: O 154 GLU cc_start: 0.8064 (OUTLIER) cc_final: 0.7252 (tm-30) REVERT: O 159 GLU cc_start: 0.7786 (tm-30) cc_final: 0.7461 (tm-30) REVERT: O 171 ASP cc_start: 0.8047 (OUTLIER) cc_final: 0.7739 (m-30) REVERT: P 180 GLU cc_start: 0.8065 (OUTLIER) cc_final: 0.7410 (pm20) REVERT: Q 159 GLU cc_start: 0.7785 (tm-30) cc_final: 0.7466 (tm-30) REVERT: Q 171 ASP cc_start: 0.8047 (OUTLIER) cc_final: 0.7753 (t0) REVERT: R 24 GLU cc_start: 0.7432 (tp30) cc_final: 0.7203 (mm-30) REVERT: S 109 LEU cc_start: 0.8464 (mt) cc_final: 0.8253 (mp) REVERT: U 37 LYS cc_start: 0.8796 (mmtt) cc_final: 0.8487 (mmtm) REVERT: U 78 GLU cc_start: 0.8005 (OUTLIER) cc_final: 0.7650 (tm-30) REVERT: V 109 LEU cc_start: 0.8554 (mt) cc_final: 0.8339 (mp) REVERT: X 37 LYS cc_start: 0.8798 (mmtt) cc_final: 0.8486 (mmtm) REVERT: X 78 GLU cc_start: 0.8010 (OUTLIER) cc_final: 0.7651 (tm-30) REVERT: Z 87 PHE cc_start: 0.8868 (OUTLIER) cc_final: 0.7197 (m-80) REVERT: a 87 PHE cc_start: 0.8728 (OUTLIER) cc_final: 0.7794 (m-80) REVERT: b 20 ASP cc_start: 0.7042 (OUTLIER) cc_final: 0.6744 (m-30) REVERT: c 87 PHE cc_start: 0.8845 (OUTLIER) cc_final: 0.7191 (m-80) REVERT: d 87 PHE cc_start: 0.8695 (OUTLIER) cc_final: 0.7708 (m-80) REVERT: e 12 GLU cc_start: 0.7645 (mm-30) cc_final: 0.7411 (mm-30) REVERT: e 89 ASN cc_start: 0.7446 (t0) cc_final: 0.7122 (t0) REVERT: e 90 ARG cc_start: 0.8214 (OUTLIER) cc_final: 0.7769 (ttp-170) REVERT: e 261 ASN cc_start: 0.7144 (p0) cc_final: 0.6868 (m110) REVERT: e 380 ASP cc_start: 0.6843 (m-30) cc_final: 0.6322 (t0) REVERT: e 421 PHE cc_start: 0.2296 (OUTLIER) cc_final: 0.1818 (m-10) REVERT: f 41 LYS cc_start: 0.8151 (mttt) cc_final: 0.7834 (mttm) REVERT: f 88 GLU cc_start: 0.6520 (OUTLIER) cc_final: 0.6114 (tm-30) REVERT: f 89 ASN cc_start: 0.7103 (t0) cc_final: 0.6664 (t0) REVERT: f 90 ARG cc_start: 0.8185 (OUTLIER) cc_final: 0.7062 (ttp-170) REVERT: g 245 GLN cc_start: 0.8596 (OUTLIER) cc_final: 0.8214 (tp40) REVERT: h 12 GLU cc_start: 0.7642 (mm-30) cc_final: 0.7414 (mm-30) REVERT: h 89 ASN cc_start: 0.7445 (t0) cc_final: 0.7117 (t0) REVERT: h 90 ARG cc_start: 0.8217 (OUTLIER) cc_final: 0.7773 (ttp-170) REVERT: h 111 MET cc_start: 0.8920 (mmm) cc_final: 0.8614 (mmm) REVERT: h 380 ASP cc_start: 0.6913 (m-30) cc_final: 0.6376 (t0) REVERT: h 421 PHE cc_start: 0.2310 (OUTLIER) cc_final: 0.1843 (m-10) REVERT: i 41 LYS cc_start: 0.8210 (mttt) cc_final: 0.7952 (mttm) REVERT: i 88 GLU cc_start: 0.6519 (OUTLIER) cc_final: 0.6116 (tm-30) REVERT: i 89 ASN cc_start: 0.7105 (t0) cc_final: 0.6661 (t0) REVERT: i 90 ARG cc_start: 0.8183 (OUTLIER) cc_final: 0.7060 (ttp-170) REVERT: j 245 GLN cc_start: 0.8620 (OUTLIER) cc_final: 0.8238 (tp40) REVERT: j 375 ASP cc_start: 0.7307 (m-30) cc_final: 0.7052 (p0) REVERT: l 13 GLU cc_start: 0.7645 (OUTLIER) cc_final: 0.7103 (mm-30) REVERT: l 114 GLN cc_start: 0.8163 (OUTLIER) cc_final: 0.7902 (mt0) REVERT: l 116 THR cc_start: 0.8266 (p) cc_final: 0.7894 (t) REVERT: m 13 GLU cc_start: 0.7665 (OUTLIER) cc_final: 0.7258 (mt-10) REVERT: m 84 GLU cc_start: 0.8335 (OUTLIER) cc_final: 0.7882 (tm-30) REVERT: m 114 GLN cc_start: 0.8277 (OUTLIER) cc_final: 0.7972 (mt0) REVERT: o 13 GLU cc_start: 0.7657 (OUTLIER) cc_final: 0.7106 (mm-30) REVERT: o 116 THR cc_start: 0.8303 (p) cc_final: 0.7878 (t) REVERT: p 13 GLU cc_start: 0.7666 (OUTLIER) cc_final: 0.7253 (mt-10) outliers start: 311 outliers final: 119 residues processed: 1651 average time/residue: 1.8378 time to fit residues: 4405.3024 Evaluate side-chains 1574 residues out of total 15354 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 195 poor density : 1379 time to evaluate : 11.225 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 LYS Chi-restraints excluded: chain A residue 70 ILE Chi-restraints excluded: chain A residue 378 ILE Chi-restraints excluded: chain A residue 468 VAL Chi-restraints excluded: chain A residue 517 TYR Chi-restraints excluded: chain A residue 528 SER Chi-restraints excluded: chain B residue 70 ILE Chi-restraints excluded: chain B residue 171 VAL Chi-restraints excluded: chain B residue 380 GLN Chi-restraints excluded: chain B residue 517 TYR Chi-restraints excluded: chain B residue 528 SER Chi-restraints excluded: chain C residue 6 LYS Chi-restraints excluded: chain C residue 91 GLN Chi-restraints excluded: chain C residue 160 ARG Chi-restraints excluded: chain C residue 171 VAL Chi-restraints excluded: chain C residue 230 ILE Chi-restraints excluded: chain C residue 239 ARG Chi-restraints excluded: chain C residue 356 LYS Chi-restraints excluded: chain C residue 359 ILE Chi-restraints excluded: chain C residue 378 ILE Chi-restraints excluded: chain C residue 468 VAL Chi-restraints excluded: chain C residue 517 TYR Chi-restraints excluded: chain D residue 6 LYS Chi-restraints excluded: chain D residue 378 ILE Chi-restraints excluded: chain D residue 388 GLU Chi-restraints excluded: chain D residue 468 VAL Chi-restraints excluded: chain D residue 517 TYR Chi-restraints excluded: chain D residue 528 SER Chi-restraints excluded: chain E residue 70 ILE Chi-restraints excluded: chain E residue 171 VAL Chi-restraints excluded: chain E residue 205 ILE Chi-restraints excluded: chain E residue 380 GLN Chi-restraints excluded: chain E residue 517 TYR Chi-restraints excluded: chain F residue 6 LYS Chi-restraints excluded: chain F residue 160 ARG Chi-restraints excluded: chain F residue 171 VAL Chi-restraints excluded: chain F residue 230 ILE Chi-restraints excluded: chain F residue 239 ARG Chi-restraints excluded: chain F residue 356 LYS Chi-restraints excluded: chain F residue 359 ILE Chi-restraints excluded: chain F residue 378 ILE Chi-restraints excluded: chain F residue 468 VAL Chi-restraints excluded: chain F residue 517 TYR Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 477 LEU Chi-restraints excluded: chain G residue 539 VAL Chi-restraints excluded: chain G residue 584 GLU Chi-restraints excluded: chain G residue 591 GLU Chi-restraints excluded: chain G residue 616 LEU Chi-restraints excluded: chain G residue 725 LYS Chi-restraints excluded: chain G residue 834 LEU Chi-restraints excluded: chain G residue 851 VAL Chi-restraints excluded: chain G residue 905 ASN Chi-restraints excluded: chain H residue 15 ASP Chi-restraints excluded: chain H residue 51 ARG Chi-restraints excluded: chain H residue 107 GLN Chi-restraints excluded: chain H residue 169 ASN Chi-restraints excluded: chain H residue 539 VAL Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 670 GLU Chi-restraints excluded: chain H residue 726 GLN Chi-restraints excluded: chain H residue 851 VAL Chi-restraints excluded: chain H residue 905 ASN Chi-restraints excluded: chain H residue 912 LYS Chi-restraints excluded: chain I residue 15 ASP Chi-restraints excluded: chain I residue 223 GLU Chi-restraints excluded: chain I residue 267 ILE Chi-restraints excluded: chain I residue 307 ASN Chi-restraints excluded: chain I residue 338 LEU Chi-restraints excluded: chain I residue 345 ASP Chi-restraints excluded: chain I residue 416 THR Chi-restraints excluded: chain I residue 539 VAL Chi-restraints excluded: chain I residue 542 SER Chi-restraints excluded: chain I residue 584 GLU Chi-restraints excluded: chain I residue 636 SER Chi-restraints excluded: chain I residue 788 LYS Chi-restraints excluded: chain I residue 819 ARG Chi-restraints excluded: chain I residue 864 SER Chi-restraints excluded: chain I residue 905 ASN Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain J residue 267 ILE Chi-restraints excluded: chain J residue 332 LYS Chi-restraints excluded: chain J residue 539 VAL Chi-restraints excluded: chain J residue 584 GLU Chi-restraints excluded: chain J residue 591 GLU Chi-restraints excluded: chain J residue 615 SER Chi-restraints excluded: chain J residue 616 LEU Chi-restraints excluded: chain J residue 636 SER Chi-restraints excluded: chain J residue 725 LYS Chi-restraints excluded: chain J residue 834 LEU Chi-restraints excluded: chain J residue 851 VAL Chi-restraints excluded: chain J residue 905 ASN Chi-restraints excluded: chain K residue 15 ASP Chi-restraints excluded: chain K residue 51 ARG Chi-restraints excluded: chain K residue 107 GLN Chi-restraints excluded: chain K residue 169 ASN Chi-restraints excluded: chain K residue 416 THR Chi-restraints excluded: chain K residue 539 VAL Chi-restraints excluded: chain K residue 602 SER Chi-restraints excluded: chain K residue 616 LEU Chi-restraints excluded: chain K residue 670 GLU Chi-restraints excluded: chain K residue 726 GLN Chi-restraints excluded: chain K residue 838 GLU Chi-restraints excluded: chain K residue 851 VAL Chi-restraints excluded: chain K residue 905 ASN Chi-restraints excluded: chain K residue 912 LYS Chi-restraints excluded: chain L residue 15 ASP Chi-restraints excluded: chain L residue 223 GLU Chi-restraints excluded: chain L residue 267 ILE Chi-restraints excluded: chain L residue 307 ASN Chi-restraints excluded: chain L residue 338 LEU Chi-restraints excluded: chain L residue 345 ASP Chi-restraints excluded: chain L residue 416 THR Chi-restraints excluded: chain L residue 539 VAL Chi-restraints excluded: chain L residue 542 SER Chi-restraints excluded: chain L residue 584 GLU Chi-restraints excluded: chain L residue 636 SER Chi-restraints excluded: chain L residue 788 LYS Chi-restraints excluded: chain L residue 819 ARG Chi-restraints excluded: chain L residue 864 SER Chi-restraints excluded: chain L residue 905 ASN Chi-restraints excluded: chain M residue 85 VAL Chi-restraints excluded: chain M residue 86 THR Chi-restraints excluded: chain M residue 157 GLU Chi-restraints excluded: chain M residue 180 GLU Chi-restraints excluded: chain N residue 85 VAL Chi-restraints excluded: chain O residue 85 VAL Chi-restraints excluded: chain O residue 131 ASP Chi-restraints excluded: chain O residue 154 GLU Chi-restraints excluded: chain O residue 171 ASP Chi-restraints excluded: chain O residue 209 ASN Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 86 THR Chi-restraints excluded: chain P residue 157 GLU Chi-restraints excluded: chain P residue 171 ASP Chi-restraints excluded: chain P residue 180 GLU Chi-restraints excluded: chain Q residue 85 VAL Chi-restraints excluded: chain Q residue 171 ASP Chi-restraints excluded: chain Q residue 215 THR Chi-restraints excluded: chain R residue 85 VAL Chi-restraints excluded: chain R residue 215 THR Chi-restraints excluded: chain S residue 7 ASP Chi-restraints excluded: chain S residue 66 SER Chi-restraints excluded: chain T residue 66 SER Chi-restraints excluded: chain U residue 78 GLU Chi-restraints excluded: chain U residue 97 ASP Chi-restraints excluded: chain V residue 7 ASP Chi-restraints excluded: chain V residue 66 SER Chi-restraints excluded: chain W residue 66 SER Chi-restraints excluded: chain X residue 78 GLU Chi-restraints excluded: chain X residue 97 ASP Chi-restraints excluded: chain Y residue 3 THR Chi-restraints excluded: chain Z residue 87 PHE Chi-restraints excluded: chain a residue 3 THR Chi-restraints excluded: chain a residue 87 PHE Chi-restraints excluded: chain a residue 95 THR Chi-restraints excluded: chain b residue 3 THR Chi-restraints excluded: chain b residue 20 ASP Chi-restraints excluded: chain b residue 88 GLU Chi-restraints excluded: chain c residue 87 PHE Chi-restraints excluded: chain d residue 3 THR Chi-restraints excluded: chain d residue 87 PHE Chi-restraints excluded: chain d residue 88 GLU Chi-restraints excluded: chain d residue 95 THR Chi-restraints excluded: chain e residue 40 THR Chi-restraints excluded: chain e residue 90 ARG Chi-restraints excluded: chain e residue 421 PHE Chi-restraints excluded: chain f residue 88 GLU Chi-restraints excluded: chain f residue 90 ARG Chi-restraints excluded: chain f residue 133 ASP Chi-restraints excluded: chain f residue 421 PHE Chi-restraints excluded: chain g residue 133 ASP Chi-restraints excluded: chain g residue 245 GLN Chi-restraints excluded: chain g residue 421 PHE Chi-restraints excluded: chain g residue 494 LEU Chi-restraints excluded: chain h residue 40 THR Chi-restraints excluded: chain h residue 90 ARG Chi-restraints excluded: chain h residue 421 PHE Chi-restraints excluded: chain i residue 88 GLU Chi-restraints excluded: chain i residue 90 ARG Chi-restraints excluded: chain i residue 133 ASP Chi-restraints excluded: chain i residue 421 PHE Chi-restraints excluded: chain j residue 40 THR Chi-restraints excluded: chain j residue 245 GLN Chi-restraints excluded: chain j residue 273 VAL Chi-restraints excluded: chain j residue 421 PHE Chi-restraints excluded: chain j residue 494 LEU Chi-restraints excluded: chain l residue 13 GLU Chi-restraints excluded: chain l residue 56 SER Chi-restraints excluded: chain l residue 114 GLN Chi-restraints excluded: chain m residue 13 GLU Chi-restraints excluded: chain m residue 84 GLU Chi-restraints excluded: chain m residue 114 GLN Chi-restraints excluded: chain o residue 13 GLU Chi-restraints excluded: chain p residue 13 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1698 random chunks: chunk 1488 optimal weight: 9.9990 chunk 1567 optimal weight: 2.9990 chunk 1430 optimal weight: 7.9990 chunk 1525 optimal weight: 20.0000 chunk 917 optimal weight: 5.9990 chunk 664 optimal weight: 10.0000 chunk 1197 optimal weight: 0.2980 chunk 468 optimal weight: 1.9990 chunk 1378 optimal weight: 8.9990 chunk 1442 optimal weight: 2.9990 chunk 1519 optimal weight: 20.0000 overall best weight: 2.8588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 91 GLN D 91 GLN G 684 ASN ** H 728 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 731 ASN H 905 ASN ** K 728 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 731 ASN K 905 ASN P 92 ASN R 92 ASN T 59 ASN U 59 ASN W 59 ASN X 59 ASN e 659 GLN h 261 ASN h 659 GLN l 114 GLN m 53 GLN m 73 GLN o 114 GLN p 53 GLN p 114 GLN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7985 moved from start: 0.3941 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 138024 Z= 0.241 Angle : 0.557 9.435 187164 Z= 0.302 Chirality : 0.045 0.181 20922 Planarity : 0.005 0.084 24330 Dihedral : 4.608 24.594 18264 Min Nonbonded Distance : 2.142 Molprobity Statistics. All-atom Clashscore : 3.83 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.41 % Favored : 96.52 % Rotamer: Outliers : 2.07 % Allowed : 15.37 % Favored : 82.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.06 (0.06), residues: 17046 helix: 1.55 (0.08), residues: 4878 sheet: 0.60 (0.09), residues: 3384 loop : -1.28 (0.06), residues: 8784 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.055 0.002 TRP G 795 HIS 0.010 0.002 HIS I 827 PHE 0.023 0.002 PHE W 8 TYR 0.023 0.002 TYR M 104 ARG 0.009 0.001 ARG E 123 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34092 Ramachandran restraints generated. 17046 Oldfield, 0 Emsley, 17046 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34092 Ramachandran restraints generated. 17046 Oldfield, 0 Emsley, 17046 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1686 residues out of total 15354 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 303 poor density : 1383 time to evaluate : 10.926 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: A 134 LYS cc_start: 0.5705 (mmtt) cc_final: 0.5411 (tppp) REVERT: A 364 LEU cc_start: 0.8428 (OUTLIER) cc_final: 0.8128 (mm) REVERT: A 365 GLU cc_start: 0.7163 (mm-30) cc_final: 0.6357 (mt-10) REVERT: A 378 ILE cc_start: 0.7314 (OUTLIER) cc_final: 0.6856 (mp) REVERT: A 517 TYR cc_start: 0.7659 (OUTLIER) cc_final: 0.7265 (m-80) REVERT: A 521 MET cc_start: 0.7699 (mmt) cc_final: 0.7413 (mmm) REVERT: B 178 LYS cc_start: 0.6808 (mttt) cc_final: 0.6320 (tptt) REVERT: B 188 ARG cc_start: 0.6097 (ptt-90) cc_final: 0.5132 (ptt180) REVERT: B 364 LEU cc_start: 0.8510 (OUTLIER) cc_final: 0.8292 (mm) REVERT: B 365 GLU cc_start: 0.7095 (OUTLIER) cc_final: 0.6893 (mt-10) REVERT: B 517 TYR cc_start: 0.7572 (OUTLIER) cc_final: 0.6965 (m-10) REVERT: C 91 GLN cc_start: 0.8352 (OUTLIER) cc_final: 0.8099 (mt0) REVERT: C 134 LYS cc_start: 0.5403 (mmtt) cc_final: 0.5016 (tptp) REVERT: C 160 ARG cc_start: 0.6426 (OUTLIER) cc_final: 0.5557 (ttm170) REVERT: C 188 ARG cc_start: 0.6249 (ptt-90) cc_final: 0.5274 (ptt-90) REVERT: C 230 ILE cc_start: 0.7893 (OUTLIER) cc_final: 0.7643 (mt) REVERT: C 239 ARG cc_start: 0.7608 (OUTLIER) cc_final: 0.6999 (mmp80) REVERT: C 373 ASP cc_start: 0.7407 (t0) cc_final: 0.7143 (t70) REVERT: C 380 GLN cc_start: 0.7528 (OUTLIER) cc_final: 0.7296 (mp10) REVERT: C 517 TYR cc_start: 0.7701 (OUTLIER) cc_final: 0.7224 (m-10) REVERT: C 521 MET cc_start: 0.7750 (mmt) cc_final: 0.7347 (mmp) REVERT: D 134 LYS cc_start: 0.5697 (mmtt) cc_final: 0.5408 (tppp) REVERT: D 364 LEU cc_start: 0.8472 (OUTLIER) cc_final: 0.8179 (mm) REVERT: D 365 GLU cc_start: 0.7205 (mm-30) cc_final: 0.6402 (mt-10) REVERT: D 378 ILE cc_start: 0.7315 (OUTLIER) cc_final: 0.6852 (mp) REVERT: D 388 GLU cc_start: 0.7583 (OUTLIER) cc_final: 0.7129 (tm-30) REVERT: D 517 TYR cc_start: 0.7658 (OUTLIER) cc_final: 0.7263 (m-80) REVERT: D 521 MET cc_start: 0.7693 (mmt) cc_final: 0.7430 (mmm) REVERT: E 178 LYS cc_start: 0.6813 (mttt) cc_final: 0.6325 (tptt) REVERT: E 188 ARG cc_start: 0.6093 (ptt-90) cc_final: 0.5131 (ptt180) REVERT: E 364 LEU cc_start: 0.8518 (OUTLIER) cc_final: 0.8296 (mm) REVERT: E 517 TYR cc_start: 0.7568 (OUTLIER) cc_final: 0.6969 (m-10) REVERT: F 91 GLN cc_start: 0.8352 (OUTLIER) cc_final: 0.8099 (mt0) REVERT: F 134 LYS cc_start: 0.5117 (mmtt) cc_final: 0.4771 (tptp) REVERT: F 160 ARG cc_start: 0.6424 (OUTLIER) cc_final: 0.5553 (ttm170) REVERT: F 188 ARG cc_start: 0.6253 (ptt-90) cc_final: 0.5303 (ptt-90) REVERT: F 230 ILE cc_start: 0.7888 (OUTLIER) cc_final: 0.7639 (mt) REVERT: F 239 ARG cc_start: 0.7606 (OUTLIER) cc_final: 0.7002 (mmp80) REVERT: F 373 ASP cc_start: 0.7411 (t0) cc_final: 0.7146 (t70) REVERT: F 380 GLN cc_start: 0.7537 (OUTLIER) cc_final: 0.7305 (mp10) REVERT: F 517 TYR cc_start: 0.7650 (OUTLIER) cc_final: 0.7097 (m-10) REVERT: F 521 MET cc_start: 0.7737 (mmt) cc_final: 0.7346 (mmp) REVERT: G 257 GLU cc_start: 0.8123 (mp0) cc_final: 0.7576 (mp0) REVERT: G 298 ARG cc_start: 0.9048 (OUTLIER) cc_final: 0.8607 (mtm180) REVERT: G 591 GLU cc_start: 0.8186 (OUTLIER) cc_final: 0.7661 (pm20) REVERT: G 728 ASN cc_start: 0.7037 (t0) cc_final: 0.6791 (t0) REVERT: G 834 LEU cc_start: 0.6919 (OUTLIER) cc_final: 0.6337 (mt) REVERT: G 851 VAL cc_start: 0.8205 (OUTLIER) cc_final: 0.7900 (m) REVERT: H 51 ARG cc_start: 0.8757 (OUTLIER) cc_final: 0.7703 (mtt-85) REVERT: H 107 GLN cc_start: 0.8538 (OUTLIER) cc_final: 0.8329 (mm-40) REVERT: H 169 ASN cc_start: 0.7035 (OUTLIER) cc_final: 0.6509 (m110) REVERT: H 257 GLU cc_start: 0.8065 (mp0) cc_final: 0.7725 (mp0) REVERT: H 500 MET cc_start: 0.8528 (mmm) cc_final: 0.8225 (mmm) REVERT: H 527 TYR cc_start: 0.7975 (m-80) cc_final: 0.7520 (m-80) REVERT: H 670 GLU cc_start: 0.7774 (OUTLIER) cc_final: 0.7326 (mp0) REVERT: H 726 GLN cc_start: 0.7510 (OUTLIER) cc_final: 0.7275 (pm20) REVERT: I 63 GLU cc_start: 0.7713 (mm-30) cc_final: 0.7412 (mm-30) REVERT: I 89 ASP cc_start: 0.6636 (p0) cc_final: 0.6309 (p0) REVERT: I 223 GLU cc_start: 0.7792 (OUTLIER) cc_final: 0.6742 (mp0) REVERT: I 257 GLU cc_start: 0.8154 (mp0) cc_final: 0.7395 (mm-30) REVERT: I 267 ILE cc_start: 0.9197 (OUTLIER) cc_final: 0.8919 (pt) REVERT: I 308 LYS cc_start: 0.8072 (mtpt) cc_final: 0.7658 (ttmm) REVERT: I 416 THR cc_start: 0.8750 (OUTLIER) cc_final: 0.8497 (p) REVERT: I 819 ARG cc_start: 0.8510 (OUTLIER) cc_final: 0.8223 (ttm110) REVERT: I 851 VAL cc_start: 0.7847 (t) cc_final: 0.7567 (m) REVERT: J 180 GLU cc_start: 0.6547 (mt-10) cc_final: 0.6197 (mt-10) REVERT: J 257 GLU cc_start: 0.8122 (mp0) cc_final: 0.7574 (mp0) REVERT: J 267 ILE cc_start: 0.9227 (OUTLIER) cc_final: 0.8960 (pt) REVERT: J 298 ARG cc_start: 0.9047 (OUTLIER) cc_final: 0.8602 (mtm180) REVERT: J 591 GLU cc_start: 0.8209 (OUTLIER) cc_final: 0.7689 (pm20) REVERT: J 728 ASN cc_start: 0.7037 (t0) cc_final: 0.6792 (t0) REVERT: J 834 LEU cc_start: 0.6920 (OUTLIER) cc_final: 0.6340 (mt) REVERT: J 851 VAL cc_start: 0.8203 (OUTLIER) cc_final: 0.7900 (m) REVERT: K 51 ARG cc_start: 0.8753 (OUTLIER) cc_final: 0.7707 (mtt-85) REVERT: K 107 GLN cc_start: 0.8540 (OUTLIER) cc_final: 0.8330 (mm-40) REVERT: K 169 ASN cc_start: 0.7041 (OUTLIER) cc_final: 0.6510 (m110) REVERT: K 500 MET cc_start: 0.8528 (mmm) cc_final: 0.8222 (mmm) REVERT: K 527 TYR cc_start: 0.7973 (m-80) cc_final: 0.7501 (m-80) REVERT: K 670 GLU cc_start: 0.7767 (OUTLIER) cc_final: 0.7326 (mp0) REVERT: K 726 GLN cc_start: 0.7510 (OUTLIER) cc_final: 0.7277 (pm20) REVERT: K 838 GLU cc_start: 0.5880 (OUTLIER) cc_final: 0.5289 (mm-30) REVERT: L 63 GLU cc_start: 0.7712 (mm-30) cc_final: 0.7410 (mm-30) REVERT: L 89 ASP cc_start: 0.6632 (p0) cc_final: 0.6300 (p0) REVERT: L 223 GLU cc_start: 0.7792 (OUTLIER) cc_final: 0.6742 (mp0) REVERT: L 257 GLU cc_start: 0.8114 (mp0) cc_final: 0.7373 (mm-30) REVERT: L 267 ILE cc_start: 0.9199 (OUTLIER) cc_final: 0.8918 (pt) REVERT: L 308 LYS cc_start: 0.8076 (mtpt) cc_final: 0.7664 (ttmm) REVERT: L 416 THR cc_start: 0.8771 (OUTLIER) cc_final: 0.8512 (p) REVERT: L 819 ARG cc_start: 0.8513 (OUTLIER) cc_final: 0.8227 (ttm110) REVERT: L 851 VAL cc_start: 0.7842 (t) cc_final: 0.7560 (m) REVERT: M 180 GLU cc_start: 0.8153 (OUTLIER) cc_final: 0.7894 (tp30) REVERT: N 24 GLU cc_start: 0.7517 (tp30) cc_final: 0.7265 (mm-30) REVERT: O 133 GLU cc_start: 0.8145 (OUTLIER) cc_final: 0.7555 (tp30) REVERT: O 171 ASP cc_start: 0.7990 (OUTLIER) cc_final: 0.7678 (t0) REVERT: P 180 GLU cc_start: 0.8156 (OUTLIER) cc_final: 0.7900 (tp30) REVERT: Q 133 GLU cc_start: 0.8147 (OUTLIER) cc_final: 0.7541 (tp30) REVERT: Q 171 ASP cc_start: 0.7989 (OUTLIER) cc_final: 0.7641 (m-30) REVERT: R 24 GLU cc_start: 0.7519 (tp30) cc_final: 0.7264 (mm-30) REVERT: S 109 LEU cc_start: 0.8499 (mt) cc_final: 0.8278 (mp) REVERT: T 88 GLU cc_start: 0.8132 (OUTLIER) cc_final: 0.7646 (tm-30) REVERT: T 94 GLU cc_start: 0.7987 (OUTLIER) cc_final: 0.7727 (tt0) REVERT: U 20 GLU cc_start: 0.6974 (mm-30) cc_final: 0.6757 (mm-30) REVERT: U 78 GLU cc_start: 0.8114 (OUTLIER) cc_final: 0.7750 (tm-30) REVERT: V 109 LEU cc_start: 0.8587 (mt) cc_final: 0.8362 (mp) REVERT: W 88 GLU cc_start: 0.8128 (OUTLIER) cc_final: 0.7632 (tm-30) REVERT: W 94 GLU cc_start: 0.7990 (OUTLIER) cc_final: 0.7728 (tt0) REVERT: X 20 GLU cc_start: 0.6966 (mm-30) cc_final: 0.6756 (mm-30) REVERT: X 78 GLU cc_start: 0.8113 (OUTLIER) cc_final: 0.7748 (tm-30) REVERT: Z 87 PHE cc_start: 0.9012 (OUTLIER) cc_final: 0.7465 (m-80) REVERT: a 87 PHE cc_start: 0.8920 (OUTLIER) cc_final: 0.8171 (m-80) REVERT: c 87 PHE cc_start: 0.9017 (OUTLIER) cc_final: 0.7483 (m-80) REVERT: d 37 ASP cc_start: 0.7722 (m-30) cc_final: 0.7464 (m-30) REVERT: d 87 PHE cc_start: 0.8886 (OUTLIER) cc_final: 0.8063 (m-80) REVERT: e 12 GLU cc_start: 0.7700 (mm-30) cc_final: 0.7454 (mm-30) REVERT: e 89 ASN cc_start: 0.7520 (t0) cc_final: 0.7175 (t0) REVERT: e 90 ARG cc_start: 0.8253 (OUTLIER) cc_final: 0.7819 (ttp-170) REVERT: e 261 ASN cc_start: 0.7034 (p0) cc_final: 0.6777 (m110) REVERT: e 380 ASP cc_start: 0.6765 (m-30) cc_final: 0.6406 (t70) REVERT: e 421 PHE cc_start: 0.2321 (OUTLIER) cc_final: 0.1844 (m-10) REVERT: f 41 LYS cc_start: 0.8176 (mttt) cc_final: 0.7857 (mttm) REVERT: f 88 GLU cc_start: 0.6518 (OUTLIER) cc_final: 0.6085 (tm-30) REVERT: f 89 ASN cc_start: 0.7155 (t0) cc_final: 0.6673 (t0) REVERT: f 90 ARG cc_start: 0.8213 (OUTLIER) cc_final: 0.7398 (ttp-170) REVERT: g 184 MET cc_start: 0.7325 (OUTLIER) cc_final: 0.6819 (mtt) REVERT: g 245 GLN cc_start: 0.8625 (OUTLIER) cc_final: 0.8239 (tp40) REVERT: h 12 GLU cc_start: 0.7699 (mm-30) cc_final: 0.7449 (mm-30) REVERT: h 89 ASN cc_start: 0.7516 (t0) cc_final: 0.7170 (t0) REVERT: h 90 ARG cc_start: 0.8258 (OUTLIER) cc_final: 0.7821 (ttp-170) REVERT: h 111 MET cc_start: 0.8914 (mmm) cc_final: 0.8596 (mmm) REVERT: h 380 ASP cc_start: 0.6774 (m-30) cc_final: 0.6415 (t70) REVERT: h 421 PHE cc_start: 0.2324 (OUTLIER) cc_final: 0.1893 (m-10) REVERT: i 41 LYS cc_start: 0.8325 (mttt) cc_final: 0.8008 (mttm) REVERT: i 88 GLU cc_start: 0.6523 (OUTLIER) cc_final: 0.6103 (tm-30) REVERT: i 89 ASN cc_start: 0.7160 (t0) cc_final: 0.6664 (t0) REVERT: i 90 ARG cc_start: 0.8210 (OUTLIER) cc_final: 0.7396 (ttp-170) REVERT: j 184 MET cc_start: 0.7323 (OUTLIER) cc_final: 0.6816 (mtt) REVERT: j 245 GLN cc_start: 0.8668 (OUTLIER) cc_final: 0.7166 (tm-30) REVERT: j 375 ASP cc_start: 0.7281 (m-30) cc_final: 0.6994 (p0) REVERT: k 13 GLU cc_start: 0.7857 (OUTLIER) cc_final: 0.7271 (mm-30) REVERT: l 13 GLU cc_start: 0.7559 (OUTLIER) cc_final: 0.7012 (mm-30) REVERT: l 116 THR cc_start: 0.8370 (p) cc_final: 0.8157 (t) REVERT: m 13 GLU cc_start: 0.7780 (OUTLIER) cc_final: 0.7348 (mt-10) REVERT: m 84 GLU cc_start: 0.8373 (OUTLIER) cc_final: 0.7893 (tm-30) REVERT: n 13 GLU cc_start: 0.7851 (OUTLIER) cc_final: 0.7284 (mm-30) REVERT: o 13 GLU cc_start: 0.7579 (OUTLIER) cc_final: 0.7030 (mm-30) REVERT: o 116 THR cc_start: 0.8396 (p) cc_final: 0.7998 (t) REVERT: p 13 GLU cc_start: 0.7780 (OUTLIER) cc_final: 0.7347 (mt-10) REVERT: p 84 GLU cc_start: 0.8358 (OUTLIER) cc_final: 0.7878 (tm-30) outliers start: 303 outliers final: 162 residues processed: 1579 average time/residue: 1.8927 time to fit residues: 4362.2777 Evaluate side-chains 1593 residues out of total 15354 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 250 poor density : 1343 time to evaluate : 11.276 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 LYS Chi-restraints excluded: chain A residue 70 ILE Chi-restraints excluded: chain A residue 335 THR Chi-restraints excluded: chain A residue 364 LEU Chi-restraints excluded: chain A residue 378 ILE Chi-restraints excluded: chain A residue 468 VAL Chi-restraints excluded: chain A residue 503 MET Chi-restraints excluded: chain A residue 517 TYR Chi-restraints excluded: chain A residue 528 SER Chi-restraints excluded: chain A residue 535 GLN Chi-restraints excluded: chain B residue 70 ILE Chi-restraints excluded: chain B residue 171 VAL Chi-restraints excluded: chain B residue 205 ILE Chi-restraints excluded: chain B residue 364 LEU Chi-restraints excluded: chain B residue 365 GLU Chi-restraints excluded: chain B residue 368 LEU Chi-restraints excluded: chain B residue 380 GLN Chi-restraints excluded: chain B residue 517 TYR Chi-restraints excluded: chain C residue 6 LYS Chi-restraints excluded: chain C residue 91 GLN Chi-restraints excluded: chain C residue 123 ARG Chi-restraints excluded: chain C residue 160 ARG Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 171 VAL Chi-restraints excluded: chain C residue 230 ILE Chi-restraints excluded: chain C residue 239 ARG Chi-restraints excluded: chain C residue 356 LYS Chi-restraints excluded: chain C residue 359 ILE Chi-restraints excluded: chain C residue 378 ILE Chi-restraints excluded: chain C residue 380 GLN Chi-restraints excluded: chain C residue 468 VAL Chi-restraints excluded: chain C residue 517 TYR Chi-restraints excluded: chain D residue 6 LYS Chi-restraints excluded: chain D residue 364 LEU Chi-restraints excluded: chain D residue 368 LEU Chi-restraints excluded: chain D residue 378 ILE Chi-restraints excluded: chain D residue 388 GLU Chi-restraints excluded: chain D residue 468 VAL Chi-restraints excluded: chain D residue 503 MET Chi-restraints excluded: chain D residue 517 TYR Chi-restraints excluded: chain D residue 535 GLN Chi-restraints excluded: chain E residue 70 ILE Chi-restraints excluded: chain E residue 171 VAL Chi-restraints excluded: chain E residue 205 ILE Chi-restraints excluded: chain E residue 364 LEU Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 380 GLN Chi-restraints excluded: chain E residue 517 TYR Chi-restraints excluded: chain F residue 6 LYS Chi-restraints excluded: chain F residue 91 GLN Chi-restraints excluded: chain F residue 123 ARG Chi-restraints excluded: chain F residue 160 ARG Chi-restraints excluded: chain F residue 171 VAL Chi-restraints excluded: chain F residue 230 ILE Chi-restraints excluded: chain F residue 239 ARG Chi-restraints excluded: chain F residue 356 LYS Chi-restraints excluded: chain F residue 359 ILE Chi-restraints excluded: chain F residue 378 ILE Chi-restraints excluded: chain F residue 380 GLN Chi-restraints excluded: chain F residue 468 VAL Chi-restraints excluded: chain F residue 517 TYR Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 170 VAL Chi-restraints excluded: chain G residue 298 ARG Chi-restraints excluded: chain G residue 477 LEU Chi-restraints excluded: chain G residue 539 VAL Chi-restraints excluded: chain G residue 584 GLU Chi-restraints excluded: chain G residue 591 GLU Chi-restraints excluded: chain G residue 616 LEU Chi-restraints excluded: chain G residue 636 SER Chi-restraints excluded: chain G residue 684 ASN Chi-restraints excluded: chain G residue 725 LYS Chi-restraints excluded: chain G residue 745 MET Chi-restraints excluded: chain G residue 834 LEU Chi-restraints excluded: chain G residue 851 VAL Chi-restraints excluded: chain G residue 905 ASN Chi-restraints excluded: chain H residue 15 ASP Chi-restraints excluded: chain H residue 51 ARG Chi-restraints excluded: chain H residue 107 GLN Chi-restraints excluded: chain H residue 169 ASN Chi-restraints excluded: chain H residue 345 ASP Chi-restraints excluded: chain H residue 539 VAL Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 670 GLU Chi-restraints excluded: chain H residue 702 SER Chi-restraints excluded: chain H residue 726 GLN Chi-restraints excluded: chain H residue 834 LEU Chi-restraints excluded: chain H residue 851 VAL Chi-restraints excluded: chain H residue 905 ASN Chi-restraints excluded: chain H residue 912 LYS Chi-restraints excluded: chain I residue 15 ASP Chi-restraints excluded: chain I residue 223 GLU Chi-restraints excluded: chain I residue 266 LYS Chi-restraints excluded: chain I residue 267 ILE Chi-restraints excluded: chain I residue 338 LEU Chi-restraints excluded: chain I residue 345 ASP Chi-restraints excluded: chain I residue 416 THR Chi-restraints excluded: chain I residue 539 VAL Chi-restraints excluded: chain I residue 542 SER Chi-restraints excluded: chain I residue 584 GLU Chi-restraints excluded: chain I residue 636 SER Chi-restraints excluded: chain I residue 819 ARG Chi-restraints excluded: chain I residue 864 SER Chi-restraints excluded: chain I residue 905 ASN Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain J residue 267 ILE Chi-restraints excluded: chain J residue 298 ARG Chi-restraints excluded: chain J residue 332 LYS Chi-restraints excluded: chain J residue 539 VAL Chi-restraints excluded: chain J residue 584 GLU Chi-restraints excluded: chain J residue 591 GLU Chi-restraints excluded: chain J residue 615 SER Chi-restraints excluded: chain J residue 616 LEU Chi-restraints excluded: chain J residue 636 SER Chi-restraints excluded: chain J residue 725 LYS Chi-restraints excluded: chain J residue 745 MET Chi-restraints excluded: chain J residue 834 LEU Chi-restraints excluded: chain J residue 851 VAL Chi-restraints excluded: chain J residue 905 ASN Chi-restraints excluded: chain K residue 15 ASP Chi-restraints excluded: chain K residue 51 ARG Chi-restraints excluded: chain K residue 107 GLN Chi-restraints excluded: chain K residue 169 ASN Chi-restraints excluded: chain K residue 345 ASP Chi-restraints excluded: chain K residue 416 THR Chi-restraints excluded: chain K residue 539 VAL Chi-restraints excluded: chain K residue 602 SER Chi-restraints excluded: chain K residue 616 LEU Chi-restraints excluded: chain K residue 670 GLU Chi-restraints excluded: chain K residue 702 SER Chi-restraints excluded: chain K residue 726 GLN Chi-restraints excluded: chain K residue 834 LEU Chi-restraints excluded: chain K residue 838 GLU Chi-restraints excluded: chain K residue 851 VAL Chi-restraints excluded: chain K residue 905 ASN Chi-restraints excluded: chain K residue 912 LYS Chi-restraints excluded: chain L residue 15 ASP Chi-restraints excluded: chain L residue 223 GLU Chi-restraints excluded: chain L residue 266 LYS Chi-restraints excluded: chain L residue 267 ILE Chi-restraints excluded: chain L residue 338 LEU Chi-restraints excluded: chain L residue 345 ASP Chi-restraints excluded: chain L residue 416 THR Chi-restraints excluded: chain L residue 539 VAL Chi-restraints excluded: chain L residue 542 SER Chi-restraints excluded: chain L residue 584 GLU Chi-restraints excluded: chain L residue 636 SER Chi-restraints excluded: chain L residue 819 ARG Chi-restraints excluded: chain L residue 864 SER Chi-restraints excluded: chain L residue 905 ASN Chi-restraints excluded: chain M residue 85 VAL Chi-restraints excluded: chain M residue 86 THR Chi-restraints excluded: chain M residue 147 MET Chi-restraints excluded: chain M residue 157 GLU Chi-restraints excluded: chain M residue 171 ASP Chi-restraints excluded: chain M residue 180 GLU Chi-restraints excluded: chain N residue 85 VAL Chi-restraints excluded: chain O residue 85 VAL Chi-restraints excluded: chain O residue 133 GLU Chi-restraints excluded: chain O residue 171 ASP Chi-restraints excluded: chain O residue 209 ASN Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 86 THR Chi-restraints excluded: chain P residue 157 GLU Chi-restraints excluded: chain P residue 171 ASP Chi-restraints excluded: chain P residue 180 GLU Chi-restraints excluded: chain Q residue 85 VAL Chi-restraints excluded: chain Q residue 133 GLU Chi-restraints excluded: chain Q residue 171 ASP Chi-restraints excluded: chain Q residue 215 THR Chi-restraints excluded: chain R residue 85 VAL Chi-restraints excluded: chain R residue 215 THR Chi-restraints excluded: chain S residue 7 ASP Chi-restraints excluded: chain S residue 66 SER Chi-restraints excluded: chain S residue 100 GLN Chi-restraints excluded: chain T residue 66 SER Chi-restraints excluded: chain T residue 88 GLU Chi-restraints excluded: chain T residue 94 GLU Chi-restraints excluded: chain U residue 21 THR Chi-restraints excluded: chain U residue 22 SER Chi-restraints excluded: chain U residue 45 THR Chi-restraints excluded: chain U residue 66 SER Chi-restraints excluded: chain U residue 78 GLU Chi-restraints excluded: chain U residue 97 ASP Chi-restraints excluded: chain V residue 7 ASP Chi-restraints excluded: chain V residue 66 SER Chi-restraints excluded: chain V residue 92 ASP Chi-restraints excluded: chain V residue 100 GLN Chi-restraints excluded: chain W residue 66 SER Chi-restraints excluded: chain W residue 88 GLU Chi-restraints excluded: chain W residue 94 GLU Chi-restraints excluded: chain X residue 21 THR Chi-restraints excluded: chain X residue 45 THR Chi-restraints excluded: chain X residue 66 SER Chi-restraints excluded: chain X residue 78 GLU Chi-restraints excluded: chain X residue 97 ASP Chi-restraints excluded: chain Y residue 3 THR Chi-restraints excluded: chain Z residue 87 PHE Chi-restraints excluded: chain a residue 3 THR Chi-restraints excluded: chain a residue 87 PHE Chi-restraints excluded: chain a residue 95 THR Chi-restraints excluded: chain b residue 3 THR Chi-restraints excluded: chain b residue 88 GLU Chi-restraints excluded: chain c residue 87 PHE Chi-restraints excluded: chain d residue 3 THR Chi-restraints excluded: chain d residue 87 PHE Chi-restraints excluded: chain d residue 88 GLU Chi-restraints excluded: chain d residue 95 THR Chi-restraints excluded: chain e residue 77 VAL Chi-restraints excluded: chain e residue 90 ARG Chi-restraints excluded: chain e residue 421 PHE Chi-restraints excluded: chain e residue 494 LEU Chi-restraints excluded: chain f residue 88 GLU Chi-restraints excluded: chain f residue 90 ARG Chi-restraints excluded: chain f residue 133 ASP Chi-restraints excluded: chain f residue 421 PHE Chi-restraints excluded: chain g residue 133 ASP Chi-restraints excluded: chain g residue 184 MET Chi-restraints excluded: chain g residue 245 GLN Chi-restraints excluded: chain g residue 273 VAL Chi-restraints excluded: chain g residue 421 PHE Chi-restraints excluded: chain g residue 494 LEU Chi-restraints excluded: chain g residue 539 VAL Chi-restraints excluded: chain h residue 90 ARG Chi-restraints excluded: chain h residue 421 PHE Chi-restraints excluded: chain h residue 494 LEU Chi-restraints excluded: chain i residue 88 GLU Chi-restraints excluded: chain i residue 90 ARG Chi-restraints excluded: chain i residue 133 ASP Chi-restraints excluded: chain i residue 421 PHE Chi-restraints excluded: chain i residue 656 MET Chi-restraints excluded: chain j residue 184 MET Chi-restraints excluded: chain j residue 245 GLN Chi-restraints excluded: chain j residue 273 VAL Chi-restraints excluded: chain j residue 421 PHE Chi-restraints excluded: chain j residue 494 LEU Chi-restraints excluded: chain j residue 539 VAL Chi-restraints excluded: chain k residue 13 GLU Chi-restraints excluded: chain l residue 13 GLU Chi-restraints excluded: chain l residue 56 SER Chi-restraints excluded: chain l residue 127 ILE Chi-restraints excluded: chain m residue 13 GLU Chi-restraints excluded: chain m residue 84 GLU Chi-restraints excluded: chain n residue 13 GLU Chi-restraints excluded: chain n residue 54 LYS Chi-restraints excluded: chain o residue 13 GLU Chi-restraints excluded: chain o residue 127 ILE Chi-restraints excluded: chain p residue 13 GLU Chi-restraints excluded: chain p residue 84 GLU Chi-restraints excluded: chain p residue 115 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1698 random chunks: chunk 1001 optimal weight: 0.9980 chunk 1612 optimal weight: 9.9990 chunk 984 optimal weight: 4.9990 chunk 765 optimal weight: 5.9990 chunk 1121 optimal weight: 4.9990 chunk 1691 optimal weight: 8.9990 chunk 1556 optimal weight: 9.9990 chunk 1347 optimal weight: 4.9990 chunk 139 optimal weight: 7.9990 chunk 1040 optimal weight: 0.1980 chunk 825 optimal weight: 40.0000 overall best weight: 3.2386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 684 ASN ** H 728 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 728 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 59 ASN U 59 ASN W 59 ASN X 59 ASN i 659 GLN k 140 GLN l 114 GLN m 53 GLN n 140 GLN o 114 GLN p 53 GLN p 114 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7986 moved from start: 0.3945 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.151 138024 Z= 0.257 Angle : 0.583 59.199 187164 Z= 0.322 Chirality : 0.045 0.443 20922 Planarity : 0.005 0.082 24330 Dihedral : 4.616 24.748 18264 Min Nonbonded Distance : 1.925 Molprobity Statistics. All-atom Clashscore : 3.99 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.35 % Favored : 96.58 % Rotamer: Outliers : 2.10 % Allowed : 15.47 % Favored : 82.43 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.07 (0.06), residues: 17046 helix: 1.53 (0.08), residues: 4878 sheet: 0.67 (0.09), residues: 3372 loop : -1.30 (0.06), residues: 8796 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.002 TRP G 795 HIS 0.010 0.001 HIS J 827 PHE 0.022 0.002 PHE W 8 TYR 0.023 0.002 TYR M 104 ARG 0.008 0.001 ARG B 123 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34092 Ramachandran restraints generated. 17046 Oldfield, 0 Emsley, 17046 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34092 Ramachandran restraints generated. 17046 Oldfield, 0 Emsley, 17046 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1657 residues out of total 15354 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 308 poor density : 1349 time to evaluate : 11.676 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: A 134 LYS cc_start: 0.5704 (mmtt) cc_final: 0.5412 (tppp) REVERT: A 364 LEU cc_start: 0.8428 (OUTLIER) cc_final: 0.8128 (mm) REVERT: A 365 GLU cc_start: 0.7164 (mm-30) cc_final: 0.6359 (mt-10) REVERT: A 378 ILE cc_start: 0.7317 (OUTLIER) cc_final: 0.6771 (mp) REVERT: A 380 GLN cc_start: 0.7590 (OUTLIER) cc_final: 0.7345 (mp10) REVERT: A 517 TYR cc_start: 0.7660 (OUTLIER) cc_final: 0.7265 (m-80) REVERT: A 521 MET cc_start: 0.7700 (mmt) cc_final: 0.7414 (mmm) REVERT: B 178 LYS cc_start: 0.6809 (mttt) cc_final: 0.6321 (tptt) REVERT: B 188 ARG cc_start: 0.6100 (ptt-90) cc_final: 0.5134 (ptt180) REVERT: B 364 LEU cc_start: 0.8509 (OUTLIER) cc_final: 0.8291 (mm) REVERT: B 365 GLU cc_start: 0.7093 (OUTLIER) cc_final: 0.6891 (mt-10) REVERT: B 517 TYR cc_start: 0.7562 (OUTLIER) cc_final: 0.6966 (m-10) REVERT: C 91 GLN cc_start: 0.8350 (OUTLIER) cc_final: 0.8098 (mt0) REVERT: C 134 LYS cc_start: 0.5401 (mmtt) cc_final: 0.5015 (tptp) REVERT: C 160 ARG cc_start: 0.6428 (OUTLIER) cc_final: 0.5560 (ttm170) REVERT: C 188 ARG cc_start: 0.6255 (ptt-90) cc_final: 0.5306 (ptt-90) REVERT: C 230 ILE cc_start: 0.7894 (OUTLIER) cc_final: 0.7644 (mt) REVERT: C 239 ARG cc_start: 0.7609 (OUTLIER) cc_final: 0.7000 (mmp80) REVERT: C 373 ASP cc_start: 0.7407 (t0) cc_final: 0.7144 (t70) REVERT: C 380 GLN cc_start: 0.7531 (OUTLIER) cc_final: 0.7297 (mp10) REVERT: C 517 TYR cc_start: 0.7698 (OUTLIER) cc_final: 0.7225 (m-10) REVERT: C 521 MET cc_start: 0.7748 (mmt) cc_final: 0.7347 (mmp) REVERT: D 134 LYS cc_start: 0.5697 (mmtt) cc_final: 0.5407 (tppp) REVERT: D 364 LEU cc_start: 0.8473 (OUTLIER) cc_final: 0.8179 (mm) REVERT: D 365 GLU cc_start: 0.7204 (mm-30) cc_final: 0.6402 (mt-10) REVERT: D 378 ILE cc_start: 0.7316 (OUTLIER) cc_final: 0.6768 (mp) REVERT: D 380 GLN cc_start: 0.7587 (OUTLIER) cc_final: 0.7341 (mp10) REVERT: D 388 GLU cc_start: 0.7585 (OUTLIER) cc_final: 0.7130 (tm-30) REVERT: D 517 TYR cc_start: 0.7658 (OUTLIER) cc_final: 0.7262 (m-80) REVERT: D 521 MET cc_start: 0.7695 (mmt) cc_final: 0.7410 (mmm) REVERT: E 178 LYS cc_start: 0.6814 (mttt) cc_final: 0.6326 (tptt) REVERT: E 188 ARG cc_start: 0.6096 (ptt-90) cc_final: 0.5132 (ptt180) REVERT: E 364 LEU cc_start: 0.8514 (OUTLIER) cc_final: 0.8294 (mm) REVERT: E 517 TYR cc_start: 0.7570 (OUTLIER) cc_final: 0.6970 (m-10) REVERT: F 91 GLN cc_start: 0.8353 (OUTLIER) cc_final: 0.8099 (mt0) REVERT: F 134 LYS cc_start: 0.5116 (mmtt) cc_final: 0.4771 (tptp) REVERT: F 160 ARG cc_start: 0.6426 (OUTLIER) cc_final: 0.5557 (ttm170) REVERT: F 188 ARG cc_start: 0.6254 (ptt-90) cc_final: 0.5305 (ptt-90) REVERT: F 230 ILE cc_start: 0.7889 (OUTLIER) cc_final: 0.7640 (mt) REVERT: F 239 ARG cc_start: 0.7609 (OUTLIER) cc_final: 0.7002 (mmp80) REVERT: F 373 ASP cc_start: 0.7411 (t0) cc_final: 0.7148 (t70) REVERT: F 380 GLN cc_start: 0.7540 (OUTLIER) cc_final: 0.7306 (mp10) REVERT: F 517 TYR cc_start: 0.7650 (OUTLIER) cc_final: 0.7098 (m-10) REVERT: F 521 MET cc_start: 0.7739 (mmt) cc_final: 0.7347 (mmp) REVERT: G 92 GLU cc_start: 0.7012 (OUTLIER) cc_final: 0.6791 (mt-10) REVERT: G 257 GLU cc_start: 0.8123 (mp0) cc_final: 0.7568 (mp0) REVERT: G 298 ARG cc_start: 0.9050 (OUTLIER) cc_final: 0.8606 (mtm180) REVERT: G 591 GLU cc_start: 0.8186 (OUTLIER) cc_final: 0.7660 (pm20) REVERT: G 728 ASN cc_start: 0.7038 (t0) cc_final: 0.6792 (t0) REVERT: G 834 LEU cc_start: 0.6919 (OUTLIER) cc_final: 0.6337 (mt) REVERT: G 851 VAL cc_start: 0.8205 (OUTLIER) cc_final: 0.7901 (m) REVERT: H 51 ARG cc_start: 0.8757 (OUTLIER) cc_final: 0.7704 (mtt-85) REVERT: H 107 GLN cc_start: 0.8540 (OUTLIER) cc_final: 0.8252 (mm-40) REVERT: H 169 ASN cc_start: 0.7038 (OUTLIER) cc_final: 0.6511 (m110) REVERT: H 257 GLU cc_start: 0.8066 (mp0) cc_final: 0.7723 (mp0) REVERT: H 500 MET cc_start: 0.8530 (mmm) cc_final: 0.8224 (mmm) REVERT: H 527 TYR cc_start: 0.7976 (m-80) cc_final: 0.7519 (m-80) REVERT: H 670 GLU cc_start: 0.7773 (OUTLIER) cc_final: 0.7327 (mp0) REVERT: H 726 GLN cc_start: 0.7488 (OUTLIER) cc_final: 0.7249 (pm20) REVERT: I 63 GLU cc_start: 0.7714 (mm-30) cc_final: 0.7406 (mm-30) REVERT: I 89 ASP cc_start: 0.6639 (p0) cc_final: 0.6311 (p0) REVERT: I 223 GLU cc_start: 0.7792 (OUTLIER) cc_final: 0.6742 (mp0) REVERT: I 257 GLU cc_start: 0.8153 (mp0) cc_final: 0.7394 (mm-30) REVERT: I 267 ILE cc_start: 0.9197 (OUTLIER) cc_final: 0.8918 (pt) REVERT: I 308 LYS cc_start: 0.8073 (mtpt) cc_final: 0.7659 (ttmm) REVERT: I 416 THR cc_start: 0.8751 (OUTLIER) cc_final: 0.8497 (p) REVERT: I 819 ARG cc_start: 0.8512 (OUTLIER) cc_final: 0.8227 (ttm110) REVERT: I 851 VAL cc_start: 0.7848 (t) cc_final: 0.7568 (m) REVERT: J 92 GLU cc_start: 0.7009 (OUTLIER) cc_final: 0.6787 (mt-10) REVERT: J 257 GLU cc_start: 0.8121 (mp0) cc_final: 0.7566 (mp0) REVERT: J 267 ILE cc_start: 0.9227 (OUTLIER) cc_final: 0.8960 (pt) REVERT: J 298 ARG cc_start: 0.9047 (OUTLIER) cc_final: 0.8603 (mtm180) REVERT: J 591 GLU cc_start: 0.8209 (OUTLIER) cc_final: 0.7692 (pm20) REVERT: J 728 ASN cc_start: 0.7037 (t0) cc_final: 0.6791 (t0) REVERT: J 834 LEU cc_start: 0.6921 (OUTLIER) cc_final: 0.6341 (mt) REVERT: J 851 VAL cc_start: 0.8204 (OUTLIER) cc_final: 0.7901 (m) REVERT: K 51 ARG cc_start: 0.8753 (OUTLIER) cc_final: 0.7709 (mtt-85) REVERT: K 107 GLN cc_start: 0.8541 (OUTLIER) cc_final: 0.8252 (mm-40) REVERT: K 169 ASN cc_start: 0.7041 (OUTLIER) cc_final: 0.6511 (m110) REVERT: K 500 MET cc_start: 0.8528 (mmm) cc_final: 0.8221 (mmm) REVERT: K 527 TYR cc_start: 0.7974 (m-80) cc_final: 0.7500 (m-80) REVERT: K 670 GLU cc_start: 0.7767 (OUTLIER) cc_final: 0.7327 (mp0) REVERT: K 726 GLN cc_start: 0.7512 (OUTLIER) cc_final: 0.7277 (pm20) REVERT: K 838 GLU cc_start: 0.5879 (OUTLIER) cc_final: 0.5292 (mm-30) REVERT: L 63 GLU cc_start: 0.7712 (mm-30) cc_final: 0.7410 (mm-30) REVERT: L 89 ASP cc_start: 0.6636 (p0) cc_final: 0.6301 (p0) REVERT: L 223 GLU cc_start: 0.7793 (OUTLIER) cc_final: 0.6744 (mp0) REVERT: L 257 GLU cc_start: 0.8115 (mp0) cc_final: 0.7373 (mm-30) REVERT: L 267 ILE cc_start: 0.9199 (OUTLIER) cc_final: 0.8918 (pt) REVERT: L 308 LYS cc_start: 0.8078 (mtpt) cc_final: 0.7665 (ttmm) REVERT: L 416 THR cc_start: 0.8772 (OUTLIER) cc_final: 0.8511 (p) REVERT: L 819 ARG cc_start: 0.8514 (OUTLIER) cc_final: 0.8229 (ttm110) REVERT: L 851 VAL cc_start: 0.7844 (t) cc_final: 0.7562 (m) REVERT: M 180 GLU cc_start: 0.8155 (OUTLIER) cc_final: 0.7895 (tp30) REVERT: N 24 GLU cc_start: 0.7517 (tp30) cc_final: 0.7286 (mm-30) REVERT: O 133 GLU cc_start: 0.8147 (OUTLIER) cc_final: 0.7555 (tp30) REVERT: O 171 ASP cc_start: 0.7980 (OUTLIER) cc_final: 0.7676 (t0) REVERT: P 180 GLU cc_start: 0.8158 (OUTLIER) cc_final: 0.7901 (tp30) REVERT: Q 133 GLU cc_start: 0.8145 (OUTLIER) cc_final: 0.7537 (tp30) REVERT: Q 171 ASP cc_start: 0.7985 (OUTLIER) cc_final: 0.7642 (m-30) REVERT: R 24 GLU cc_start: 0.7520 (tp30) cc_final: 0.7289 (mm-30) REVERT: S 109 LEU cc_start: 0.8500 (OUTLIER) cc_final: 0.8280 (mp) REVERT: T 88 GLU cc_start: 0.8137 (OUTLIER) cc_final: 0.7649 (tm-30) REVERT: T 94 GLU cc_start: 0.7988 (OUTLIER) cc_final: 0.7727 (tt0) REVERT: U 78 GLU cc_start: 0.8113 (OUTLIER) cc_final: 0.7751 (tm-30) REVERT: V 109 LEU cc_start: 0.8587 (mt) cc_final: 0.8363 (mp) REVERT: W 88 GLU cc_start: 0.8130 (OUTLIER) cc_final: 0.7635 (tm-30) REVERT: W 94 GLU cc_start: 0.7990 (OUTLIER) cc_final: 0.7730 (tt0) REVERT: X 78 GLU cc_start: 0.8113 (OUTLIER) cc_final: 0.7746 (tm-30) REVERT: Y 15 GLU cc_start: 0.8039 (OUTLIER) cc_final: 0.7249 (mm-30) REVERT: Z 87 PHE cc_start: 0.9012 (OUTLIER) cc_final: 0.7464 (m-80) REVERT: a 20 ASP cc_start: 0.6955 (OUTLIER) cc_final: 0.6632 (m-30) REVERT: a 37 ASP cc_start: 0.7728 (m-30) cc_final: 0.7464 (m-30) REVERT: a 87 PHE cc_start: 0.8922 (OUTLIER) cc_final: 0.8175 (m-80) REVERT: c 87 PHE cc_start: 0.9011 (OUTLIER) cc_final: 0.7463 (m-80) REVERT: d 20 ASP cc_start: 0.6953 (OUTLIER) cc_final: 0.6629 (m-30) REVERT: d 37 ASP cc_start: 0.7724 (m-30) cc_final: 0.7464 (m-30) REVERT: d 87 PHE cc_start: 0.8885 (OUTLIER) cc_final: 0.8065 (m-80) REVERT: e 12 GLU cc_start: 0.7704 (mm-30) cc_final: 0.7486 (mm-30) REVERT: e 89 ASN cc_start: 0.7521 (t0) cc_final: 0.7178 (t0) REVERT: e 90 ARG cc_start: 0.8253 (OUTLIER) cc_final: 0.7822 (ttp-170) REVERT: e 261 ASN cc_start: 0.7027 (OUTLIER) cc_final: 0.6778 (m110) REVERT: e 380 ASP cc_start: 0.6767 (m-30) cc_final: 0.6407 (t70) REVERT: e 421 PHE cc_start: 0.2322 (OUTLIER) cc_final: 0.1846 (m-10) REVERT: f 41 LYS cc_start: 0.8175 (mttt) cc_final: 0.7857 (mttm) REVERT: f 88 GLU cc_start: 0.6521 (OUTLIER) cc_final: 0.6086 (tm-30) REVERT: f 89 ASN cc_start: 0.7158 (t0) cc_final: 0.6674 (t0) REVERT: f 90 ARG cc_start: 0.8215 (OUTLIER) cc_final: 0.7399 (ttp-170) REVERT: g 245 GLN cc_start: 0.8626 (OUTLIER) cc_final: 0.8240 (tp40) REVERT: h 12 GLU cc_start: 0.7701 (mm-30) cc_final: 0.7451 (mm-30) REVERT: h 89 ASN cc_start: 0.7535 (t0) cc_final: 0.7190 (t0) REVERT: h 90 ARG cc_start: 0.8256 (OUTLIER) cc_final: 0.7825 (ttp-170) REVERT: h 111 MET cc_start: 0.8915 (mmm) cc_final: 0.8597 (mmm) REVERT: h 380 ASP cc_start: 0.6775 (m-30) cc_final: 0.6415 (t70) REVERT: h 421 PHE cc_start: 0.2327 (OUTLIER) cc_final: 0.1889 (m-10) REVERT: i 41 LYS cc_start: 0.8323 (mttt) cc_final: 0.8008 (mttm) REVERT: i 88 GLU cc_start: 0.6519 (OUTLIER) cc_final: 0.6102 (tm-30) REVERT: i 89 ASN cc_start: 0.7157 (t0) cc_final: 0.6665 (t0) REVERT: i 90 ARG cc_start: 0.8214 (OUTLIER) cc_final: 0.7395 (ttp-170) REVERT: j 184 MET cc_start: 0.7323 (OUTLIER) cc_final: 0.6816 (mtt) REVERT: j 245 GLN cc_start: 0.8668 (OUTLIER) cc_final: 0.7167 (tm-30) REVERT: j 375 ASP cc_start: 0.7281 (m-30) cc_final: 0.6991 (p0) REVERT: k 13 GLU cc_start: 0.7855 (OUTLIER) cc_final: 0.7271 (mm-30) REVERT: l 13 GLU cc_start: 0.7559 (OUTLIER) cc_final: 0.7013 (mm-30) REVERT: l 114 GLN cc_start: 0.8200 (OUTLIER) cc_final: 0.7953 (mt0) REVERT: l 116 THR cc_start: 0.8449 (p) cc_final: 0.8182 (t) REVERT: m 13 GLU cc_start: 0.7780 (OUTLIER) cc_final: 0.7349 (mt-10) REVERT: m 84 GLU cc_start: 0.8370 (OUTLIER) cc_final: 0.7887 (tm-30) REVERT: n 13 GLU cc_start: 0.7854 (OUTLIER) cc_final: 0.7283 (mm-30) REVERT: o 13 GLU cc_start: 0.7581 (OUTLIER) cc_final: 0.7030 (mm-30) REVERT: o 84 GLU cc_start: 0.8342 (OUTLIER) cc_final: 0.7729 (tt0) REVERT: o 116 THR cc_start: 0.8397 (p) cc_final: 0.8000 (t) REVERT: p 13 GLU cc_start: 0.7779 (OUTLIER) cc_final: 0.7348 (mt-10) REVERT: p 84 GLU cc_start: 0.8354 (OUTLIER) cc_final: 0.7878 (tm-30) outliers start: 308 outliers final: 181 residues processed: 1543 average time/residue: 1.8771 time to fit residues: 4219.8362 Evaluate side-chains 1635 residues out of total 15354 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 279 poor density : 1356 time to evaluate : 11.326 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 LYS Chi-restraints excluded: chain A residue 70 ILE Chi-restraints excluded: chain A residue 335 THR Chi-restraints excluded: chain A residue 364 LEU Chi-restraints excluded: chain A residue 378 ILE Chi-restraints excluded: chain A residue 380 GLN Chi-restraints excluded: chain A residue 468 VAL Chi-restraints excluded: chain A residue 503 MET Chi-restraints excluded: chain A residue 517 TYR Chi-restraints excluded: chain A residue 528 SER Chi-restraints excluded: chain A residue 535 GLN Chi-restraints excluded: chain B residue 70 ILE Chi-restraints excluded: chain B residue 104 LEU Chi-restraints excluded: chain B residue 171 VAL Chi-restraints excluded: chain B residue 205 ILE Chi-restraints excluded: chain B residue 364 LEU Chi-restraints excluded: chain B residue 365 GLU Chi-restraints excluded: chain B residue 368 LEU Chi-restraints excluded: chain B residue 380 GLN Chi-restraints excluded: chain B residue 517 TYR Chi-restraints excluded: chain C residue 6 LYS Chi-restraints excluded: chain C residue 91 GLN Chi-restraints excluded: chain C residue 123 ARG Chi-restraints excluded: chain C residue 160 ARG Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 171 VAL Chi-restraints excluded: chain C residue 230 ILE Chi-restraints excluded: chain C residue 239 ARG Chi-restraints excluded: chain C residue 356 LYS Chi-restraints excluded: chain C residue 359 ILE Chi-restraints excluded: chain C residue 368 LEU Chi-restraints excluded: chain C residue 378 ILE Chi-restraints excluded: chain C residue 380 GLN Chi-restraints excluded: chain C residue 468 VAL Chi-restraints excluded: chain C residue 517 TYR Chi-restraints excluded: chain D residue 6 LYS Chi-restraints excluded: chain D residue 70 ILE Chi-restraints excluded: chain D residue 335 THR Chi-restraints excluded: chain D residue 364 LEU Chi-restraints excluded: chain D residue 368 LEU Chi-restraints excluded: chain D residue 378 ILE Chi-restraints excluded: chain D residue 380 GLN Chi-restraints excluded: chain D residue 388 GLU Chi-restraints excluded: chain D residue 468 VAL Chi-restraints excluded: chain D residue 503 MET Chi-restraints excluded: chain D residue 517 TYR Chi-restraints excluded: chain D residue 535 GLN Chi-restraints excluded: chain E residue 70 ILE Chi-restraints excluded: chain E residue 104 LEU Chi-restraints excluded: chain E residue 171 VAL Chi-restraints excluded: chain E residue 205 ILE Chi-restraints excluded: chain E residue 364 LEU Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 380 GLN Chi-restraints excluded: chain E residue 517 TYR Chi-restraints excluded: chain F residue 6 LYS Chi-restraints excluded: chain F residue 91 GLN Chi-restraints excluded: chain F residue 123 ARG Chi-restraints excluded: chain F residue 160 ARG Chi-restraints excluded: chain F residue 171 VAL Chi-restraints excluded: chain F residue 230 ILE Chi-restraints excluded: chain F residue 239 ARG Chi-restraints excluded: chain F residue 356 LYS Chi-restraints excluded: chain F residue 359 ILE Chi-restraints excluded: chain F residue 368 LEU Chi-restraints excluded: chain F residue 378 ILE Chi-restraints excluded: chain F residue 380 GLN Chi-restraints excluded: chain F residue 468 VAL Chi-restraints excluded: chain F residue 517 TYR Chi-restraints excluded: chain G residue 92 GLU Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 170 VAL Chi-restraints excluded: chain G residue 298 ARG Chi-restraints excluded: chain G residue 477 LEU Chi-restraints excluded: chain G residue 539 VAL Chi-restraints excluded: chain G residue 584 GLU Chi-restraints excluded: chain G residue 591 GLU Chi-restraints excluded: chain G residue 615 SER Chi-restraints excluded: chain G residue 616 LEU Chi-restraints excluded: chain G residue 636 SER Chi-restraints excluded: chain G residue 725 LYS Chi-restraints excluded: chain G residue 745 MET Chi-restraints excluded: chain G residue 834 LEU Chi-restraints excluded: chain G residue 851 VAL Chi-restraints excluded: chain G residue 905 ASN Chi-restraints excluded: chain H residue 15 ASP Chi-restraints excluded: chain H residue 51 ARG Chi-restraints excluded: chain H residue 107 GLN Chi-restraints excluded: chain H residue 169 ASN Chi-restraints excluded: chain H residue 345 ASP Chi-restraints excluded: chain H residue 539 VAL Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 636 SER Chi-restraints excluded: chain H residue 670 GLU Chi-restraints excluded: chain H residue 702 SER Chi-restraints excluded: chain H residue 726 GLN Chi-restraints excluded: chain H residue 834 LEU Chi-restraints excluded: chain H residue 851 VAL Chi-restraints excluded: chain H residue 912 LYS Chi-restraints excluded: chain I residue 15 ASP Chi-restraints excluded: chain I residue 92 GLU Chi-restraints excluded: chain I residue 223 GLU Chi-restraints excluded: chain I residue 266 LYS Chi-restraints excluded: chain I residue 267 ILE Chi-restraints excluded: chain I residue 338 LEU Chi-restraints excluded: chain I residue 345 ASP Chi-restraints excluded: chain I residue 416 THR Chi-restraints excluded: chain I residue 539 VAL Chi-restraints excluded: chain I residue 542 SER Chi-restraints excluded: chain I residue 584 GLU Chi-restraints excluded: chain I residue 636 SER Chi-restraints excluded: chain I residue 819 ARG Chi-restraints excluded: chain I residue 864 SER Chi-restraints excluded: chain I residue 905 ASN Chi-restraints excluded: chain J residue 92 GLU Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain J residue 267 ILE Chi-restraints excluded: chain J residue 298 ARG Chi-restraints excluded: chain J residue 332 LYS Chi-restraints excluded: chain J residue 539 VAL Chi-restraints excluded: chain J residue 584 GLU Chi-restraints excluded: chain J residue 591 GLU Chi-restraints excluded: chain J residue 615 SER Chi-restraints excluded: chain J residue 616 LEU Chi-restraints excluded: chain J residue 636 SER Chi-restraints excluded: chain J residue 725 LYS Chi-restraints excluded: chain J residue 745 MET Chi-restraints excluded: chain J residue 834 LEU Chi-restraints excluded: chain J residue 851 VAL Chi-restraints excluded: chain J residue 905 ASN Chi-restraints excluded: chain K residue 15 ASP Chi-restraints excluded: chain K residue 51 ARG Chi-restraints excluded: chain K residue 107 GLN Chi-restraints excluded: chain K residue 169 ASN Chi-restraints excluded: chain K residue 345 ASP Chi-restraints excluded: chain K residue 416 THR Chi-restraints excluded: chain K residue 539 VAL Chi-restraints excluded: chain K residue 602 SER Chi-restraints excluded: chain K residue 616 LEU Chi-restraints excluded: chain K residue 636 SER Chi-restraints excluded: chain K residue 670 GLU Chi-restraints excluded: chain K residue 702 SER Chi-restraints excluded: chain K residue 726 GLN Chi-restraints excluded: chain K residue 834 LEU Chi-restraints excluded: chain K residue 838 GLU Chi-restraints excluded: chain K residue 851 VAL Chi-restraints excluded: chain K residue 912 LYS Chi-restraints excluded: chain L residue 15 ASP Chi-restraints excluded: chain L residue 92 GLU Chi-restraints excluded: chain L residue 223 GLU Chi-restraints excluded: chain L residue 266 LYS Chi-restraints excluded: chain L residue 267 ILE Chi-restraints excluded: chain L residue 338 LEU Chi-restraints excluded: chain L residue 345 ASP Chi-restraints excluded: chain L residue 416 THR Chi-restraints excluded: chain L residue 539 VAL Chi-restraints excluded: chain L residue 542 SER Chi-restraints excluded: chain L residue 584 GLU Chi-restraints excluded: chain L residue 636 SER Chi-restraints excluded: chain L residue 819 ARG Chi-restraints excluded: chain L residue 864 SER Chi-restraints excluded: chain L residue 905 ASN Chi-restraints excluded: chain M residue 85 VAL Chi-restraints excluded: chain M residue 86 THR Chi-restraints excluded: chain M residue 147 MET Chi-restraints excluded: chain M residue 157 GLU Chi-restraints excluded: chain M residue 171 ASP Chi-restraints excluded: chain M residue 180 GLU Chi-restraints excluded: chain N residue 85 VAL Chi-restraints excluded: chain N residue 215 THR Chi-restraints excluded: chain O residue 85 VAL Chi-restraints excluded: chain O residue 133 GLU Chi-restraints excluded: chain O residue 171 ASP Chi-restraints excluded: chain O residue 209 ASN Chi-restraints excluded: chain O residue 215 THR Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 86 THR Chi-restraints excluded: chain P residue 147 MET Chi-restraints excluded: chain P residue 157 GLU Chi-restraints excluded: chain P residue 171 ASP Chi-restraints excluded: chain P residue 180 GLU Chi-restraints excluded: chain Q residue 85 VAL Chi-restraints excluded: chain Q residue 133 GLU Chi-restraints excluded: chain Q residue 171 ASP Chi-restraints excluded: chain Q residue 215 THR Chi-restraints excluded: chain R residue 85 VAL Chi-restraints excluded: chain R residue 215 THR Chi-restraints excluded: chain S residue 7 ASP Chi-restraints excluded: chain S residue 66 SER Chi-restraints excluded: chain S residue 92 ASP Chi-restraints excluded: chain S residue 100 GLN Chi-restraints excluded: chain S residue 109 LEU Chi-restraints excluded: chain T residue 45 THR Chi-restraints excluded: chain T residue 66 SER Chi-restraints excluded: chain T residue 88 GLU Chi-restraints excluded: chain T residue 94 GLU Chi-restraints excluded: chain U residue 21 THR Chi-restraints excluded: chain U residue 45 THR Chi-restraints excluded: chain U residue 66 SER Chi-restraints excluded: chain U residue 78 GLU Chi-restraints excluded: chain U residue 97 ASP Chi-restraints excluded: chain V residue 7 ASP Chi-restraints excluded: chain V residue 66 SER Chi-restraints excluded: chain V residue 92 ASP Chi-restraints excluded: chain V residue 100 GLN Chi-restraints excluded: chain W residue 45 THR Chi-restraints excluded: chain W residue 66 SER Chi-restraints excluded: chain W residue 88 GLU Chi-restraints excluded: chain W residue 94 GLU Chi-restraints excluded: chain X residue 21 THR Chi-restraints excluded: chain X residue 45 THR Chi-restraints excluded: chain X residue 66 SER Chi-restraints excluded: chain X residue 78 GLU Chi-restraints excluded: chain X residue 97 ASP Chi-restraints excluded: chain Y residue 3 THR Chi-restraints excluded: chain Y residue 15 GLU Chi-restraints excluded: chain Z residue 87 PHE Chi-restraints excluded: chain a residue 3 THR Chi-restraints excluded: chain a residue 20 ASP Chi-restraints excluded: chain a residue 87 PHE Chi-restraints excluded: chain a residue 95 THR Chi-restraints excluded: chain b residue 3 THR Chi-restraints excluded: chain b residue 88 GLU Chi-restraints excluded: chain c residue 87 PHE Chi-restraints excluded: chain d residue 3 THR Chi-restraints excluded: chain d residue 20 ASP Chi-restraints excluded: chain d residue 87 PHE Chi-restraints excluded: chain d residue 88 GLU Chi-restraints excluded: chain d residue 95 THR Chi-restraints excluded: chain e residue 77 VAL Chi-restraints excluded: chain e residue 90 ARG Chi-restraints excluded: chain e residue 261 ASN Chi-restraints excluded: chain e residue 273 VAL Chi-restraints excluded: chain e residue 421 PHE Chi-restraints excluded: chain e residue 494 LEU Chi-restraints excluded: chain f residue 88 GLU Chi-restraints excluded: chain f residue 90 ARG Chi-restraints excluded: chain f residue 105 MET Chi-restraints excluded: chain f residue 133 ASP Chi-restraints excluded: chain f residue 273 VAL Chi-restraints excluded: chain f residue 421 PHE Chi-restraints excluded: chain g residue 133 ASP Chi-restraints excluded: chain g residue 245 GLN Chi-restraints excluded: chain g residue 273 VAL Chi-restraints excluded: chain g residue 421 PHE Chi-restraints excluded: chain g residue 494 LEU Chi-restraints excluded: chain g residue 539 VAL Chi-restraints excluded: chain h residue 90 ARG Chi-restraints excluded: chain h residue 273 VAL Chi-restraints excluded: chain h residue 421 PHE Chi-restraints excluded: chain h residue 494 LEU Chi-restraints excluded: chain i residue 88 GLU Chi-restraints excluded: chain i residue 90 ARG Chi-restraints excluded: chain i residue 105 MET Chi-restraints excluded: chain i residue 133 ASP Chi-restraints excluded: chain i residue 273 VAL Chi-restraints excluded: chain i residue 421 PHE Chi-restraints excluded: chain i residue 656 MET Chi-restraints excluded: chain j residue 184 MET Chi-restraints excluded: chain j residue 245 GLN Chi-restraints excluded: chain j residue 273 VAL Chi-restraints excluded: chain j residue 421 PHE Chi-restraints excluded: chain j residue 494 LEU Chi-restraints excluded: chain j residue 539 VAL Chi-restraints excluded: chain k residue 13 GLU Chi-restraints excluded: chain l residue 13 GLU Chi-restraints excluded: chain l residue 56 SER Chi-restraints excluded: chain l residue 114 GLN Chi-restraints excluded: chain l residue 127 ILE Chi-restraints excluded: chain m residue 13 GLU Chi-restraints excluded: chain m residue 84 GLU Chi-restraints excluded: chain n residue 13 GLU Chi-restraints excluded: chain n residue 54 LYS Chi-restraints excluded: chain o residue 13 GLU Chi-restraints excluded: chain o residue 84 GLU Chi-restraints excluded: chain o residue 127 ILE Chi-restraints excluded: chain p residue 13 GLU Chi-restraints excluded: chain p residue 84 GLU Chi-restraints excluded: chain p residue 115 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1698 random chunks: chunk 1069 optimal weight: 3.9990 chunk 1434 optimal weight: 4.9990 chunk 412 optimal weight: 10.0000 chunk 1242 optimal weight: 3.9990 chunk 198 optimal weight: 8.9990 chunk 374 optimal weight: 9.9990 chunk 1349 optimal weight: 4.9990 chunk 564 optimal weight: 3.9990 chunk 1385 optimal weight: 8.9990 chunk 170 optimal weight: 10.0000 chunk 248 optimal weight: 0.1980 overall best weight: 3.4388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 728 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 728 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 59 ASN U 59 ASN W 59 ASN X 59 ASN ** g 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 140 GLN m 53 GLN n 140 GLN o 114 GLN p 53 GLN p 114 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3838 r_free = 0.3838 target = 0.159846 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3410 r_free = 0.3410 target = 0.124422 restraints weight = 171599.152| |-----------------------------------------------------------------------------| r_work (start): 0.3387 rms_B_bonded: 1.47 r_work: 0.3145 rms_B_bonded: 2.10 restraints_weight: 0.5000 r_work: 0.3035 rms_B_bonded: 3.49 restraints_weight: 0.2500 r_work (final): 0.3035 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8476 moved from start: 0.3944 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.161 138024 Z= 0.266 Angle : 0.602 59.174 187164 Z= 0.335 Chirality : 0.045 0.489 20922 Planarity : 0.005 0.089 24330 Dihedral : 4.619 24.865 18264 Min Nonbonded Distance : 1.749 Molprobity Statistics. All-atom Clashscore : 4.04 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.36 % Favored : 96.57 % Rotamer: Outliers : 2.18 % Allowed : 15.37 % Favored : 82.45 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.07 (0.06), residues: 17046 helix: 1.53 (0.08), residues: 4878 sheet: 0.67 (0.09), residues: 3372 loop : -1.30 (0.06), residues: 8796 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.126 0.002 TRP G 795 HIS 0.010 0.001 HIS J 827 PHE 0.022 0.002 PHE W 8 TYR 0.022 0.002 TYR M 104 ARG 0.007 0.001 ARG B 123 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 65591.13 seconds wall clock time: 1126 minutes 12.50 seconds (67572.50 seconds total)