Starting phenix.real_space_refine on Tue Apr 9 13:08:37 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qog_14089/04_2024/7qog_14089.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qog_14089/04_2024/7qog_14089.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.09 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qog_14089/04_2024/7qog_14089.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qog_14089/04_2024/7qog_14089.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qog_14089/04_2024/7qog_14089.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qog_14089/04_2024/7qog_14089.pdb" } resolution = 3.09 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= 0.004 sd= 0.039 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 564 5.16 5 C 78408 2.51 5 N 20880 2.21 5 O 23640 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 9": "NH1" <-> "NH2" Residue "A ARG 22": "NH1" <-> "NH2" Residue "A ARG 41": "NH1" <-> "NH2" Residue "A ARG 57": "NH1" <-> "NH2" Residue "A GLU 64": "OE1" <-> "OE2" Residue "A ARG 80": "NH1" <-> "NH2" Residue "A ARG 95": "NH1" <-> "NH2" Residue "A GLU 97": "OE1" <-> "OE2" Residue "A ARG 101": "NH1" <-> "NH2" Residue "A GLU 117": "OE1" <-> "OE2" Residue "A ARG 129": "NH1" <-> "NH2" Residue "A ARG 163": "NH1" <-> "NH2" Residue "A ARG 166": "NH1" <-> "NH2" Residue "A GLU 207": "OE1" <-> "OE2" Residue "A GLU 211": "OE1" <-> "OE2" Residue "A ARG 212": "NH1" <-> "NH2" Residue "A ARG 245": "NH1" <-> "NH2" Residue "A ARG 329": "NH1" <-> "NH2" Residue "A ARG 332": "NH1" <-> "NH2" Residue "A ARG 339": "NH1" <-> "NH2" Residue "A GLU 355": "OE1" <-> "OE2" Residue "A GLU 368": "OE1" <-> "OE2" Residue "A GLU 380": "OE1" <-> "OE2" Residue "A ARG 396": "NH1" <-> "NH2" Residue "A ARG 398": "NH1" <-> "NH2" Residue "A ARG 404": "NH1" <-> "NH2" Residue "A ARG 410": "NH1" <-> "NH2" Residue "A ARG 426": "NH1" <-> "NH2" Residue "A ARG 447": "NH1" <-> "NH2" Residue "A GLU 461": "OE1" <-> "OE2" Residue "A ARG 481": "NH1" <-> "NH2" Residue "A GLU 531": "OE1" <-> "OE2" Residue "A ARG 584": "NH1" <-> "NH2" Residue "A GLU 625": "OE1" <-> "OE2" Residue "A GLU 674": "OE1" <-> "OE2" Residue "A ARG 677": "NH1" <-> "NH2" Residue "A ARG 687": "NH1" <-> "NH2" Residue "A GLU 688": "OE1" <-> "OE2" Residue "A ARG 689": "NH1" <-> "NH2" Residue "B ARG 16": "NH1" <-> "NH2" Residue "B ARG 19": "NH1" <-> "NH2" Residue "B TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 61": "NH1" <-> "NH2" Residue "B ARG 75": "NH1" <-> "NH2" Residue "B ARG 84": "NH1" <-> "NH2" Residue "B PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 216": "NH1" <-> "NH2" Residue "B ARG 221": "NH1" <-> "NH2" Residue "B ARG 222": "NH1" <-> "NH2" Residue "C ARG 36": "NH1" <-> "NH2" Residue "C TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 167": "OE1" <-> "OE2" Residue "M GLU 451": "OE1" <-> "OE2" Residue "M GLU 475": "OE1" <-> "OE2" Residue "M GLU 488": "OE1" <-> "OE2" Residue "M GLU 516": "OE1" <-> "OE2" Residue "D ARG 9": "NH1" <-> "NH2" Residue "D ARG 22": "NH1" <-> "NH2" Residue "D ARG 41": "NH1" <-> "NH2" Residue "D ARG 57": "NH1" <-> "NH2" Residue "D GLU 64": "OE1" <-> "OE2" Residue "D ARG 80": "NH1" <-> "NH2" Residue "D ARG 95": "NH1" <-> "NH2" Residue "D GLU 97": "OE1" <-> "OE2" Residue "D ARG 101": "NH1" <-> "NH2" Residue "D GLU 117": "OE1" <-> "OE2" Residue "D ARG 129": "NH1" <-> "NH2" Residue "D ARG 163": "NH1" <-> "NH2" Residue "D ARG 166": "NH1" <-> "NH2" Residue "D GLU 207": "OE1" <-> "OE2" Residue "D GLU 211": "OE1" <-> "OE2" Residue "D ARG 212": "NH1" <-> "NH2" Residue "D ARG 245": "NH1" <-> "NH2" Residue "D ARG 329": "NH1" <-> "NH2" Residue "D ARG 332": "NH1" <-> "NH2" Residue "D ARG 339": "NH1" <-> "NH2" Residue "D GLU 355": "OE1" <-> "OE2" Residue "D GLU 368": "OE1" <-> "OE2" Residue "D GLU 380": "OE1" <-> "OE2" Residue "D ARG 396": "NH1" <-> "NH2" Residue "D ARG 398": "NH1" <-> "NH2" Residue "D ARG 404": "NH1" <-> "NH2" Residue "D ARG 410": "NH1" <-> "NH2" Residue "D ARG 426": "NH1" <-> "NH2" Residue "D ARG 447": "NH1" <-> "NH2" Residue "D GLU 461": "OE1" <-> "OE2" Residue "D ARG 481": "NH1" <-> "NH2" Residue "D GLU 531": "OE1" <-> "OE2" Residue "D ARG 584": "NH1" <-> "NH2" Residue "D GLU 625": "OE1" <-> "OE2" Residue "D GLU 674": "OE1" <-> "OE2" Residue "D ARG 677": "NH1" <-> "NH2" Residue "D ARG 687": "NH1" <-> "NH2" Residue "D GLU 688": "OE1" <-> "OE2" Residue "D ARG 689": "NH1" <-> "NH2" Residue "E ARG 16": "NH1" <-> "NH2" Residue "E ARG 19": "NH1" <-> "NH2" Residue "E TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 61": "NH1" <-> "NH2" Residue "E ARG 75": "NH1" <-> "NH2" Residue "E ARG 84": "NH1" <-> "NH2" Residue "E PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 216": "NH1" <-> "NH2" Residue "E ARG 221": "NH1" <-> "NH2" Residue "E ARG 222": "NH1" <-> "NH2" Residue "F ARG 36": "NH1" <-> "NH2" Residue "F TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 167": "OE1" <-> "OE2" Residue "G GLU 451": "OE1" <-> "OE2" Residue "G GLU 475": "OE1" <-> "OE2" Residue "G GLU 488": "OE1" <-> "OE2" Residue "G GLU 516": "OE1" <-> "OE2" Residue "I ARG 9": "NH1" <-> "NH2" Residue "I ARG 22": "NH1" <-> "NH2" Residue "I ARG 41": "NH1" <-> "NH2" Residue "I ARG 57": "NH1" <-> "NH2" Residue "I GLU 64": "OE1" <-> "OE2" Residue "I ARG 80": "NH1" <-> "NH2" Residue "I ARG 95": "NH1" <-> "NH2" Residue "I GLU 97": "OE1" <-> "OE2" Residue "I ARG 101": "NH1" <-> "NH2" Residue "I GLU 117": "OE1" <-> "OE2" Residue "I ARG 129": "NH1" <-> "NH2" Residue "I ARG 163": "NH1" <-> "NH2" Residue "I ARG 166": "NH1" <-> "NH2" Residue "I GLU 207": "OE1" <-> "OE2" Residue "I GLU 211": "OE1" <-> "OE2" Residue "I ARG 212": "NH1" <-> "NH2" Residue "I ARG 245": "NH1" <-> "NH2" Residue "I ARG 329": "NH1" <-> "NH2" Residue "I ARG 332": "NH1" <-> "NH2" Residue "I ARG 339": "NH1" <-> "NH2" Residue "I GLU 355": "OE1" <-> "OE2" Residue "I GLU 368": "OE1" <-> "OE2" Residue "I GLU 380": "OE1" <-> "OE2" Residue "I ARG 396": "NH1" <-> "NH2" Residue "I ARG 398": "NH1" <-> "NH2" Residue "I ARG 404": "NH1" <-> "NH2" Residue "I ARG 410": "NH1" <-> "NH2" Residue "I ARG 426": "NH1" <-> "NH2" Residue "I ARG 447": "NH1" <-> "NH2" Residue "I GLU 461": "OE1" <-> "OE2" Residue "I ARG 481": "NH1" <-> "NH2" Residue "I GLU 531": "OE1" <-> "OE2" Residue "I ARG 584": "NH1" <-> "NH2" Residue "I GLU 625": "OE1" <-> "OE2" Residue "I GLU 674": "OE1" <-> "OE2" Residue "I ARG 677": "NH1" <-> "NH2" Residue "I ARG 687": "NH1" <-> "NH2" Residue "I GLU 688": "OE1" <-> "OE2" Residue "I ARG 689": "NH1" <-> "NH2" Residue "J ARG 16": "NH1" <-> "NH2" Residue "J ARG 19": "NH1" <-> "NH2" Residue "J TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 61": "NH1" <-> "NH2" Residue "J ARG 75": "NH1" <-> "NH2" Residue "J ARG 84": "NH1" <-> "NH2" Residue "J PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 216": "NH1" <-> "NH2" Residue "J ARG 221": "NH1" <-> "NH2" Residue "J ARG 222": "NH1" <-> "NH2" Residue "K ARG 36": "NH1" <-> "NH2" Residue "K TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 167": "OE1" <-> "OE2" Residue "L GLU 451": "OE1" <-> "OE2" Residue "L GLU 475": "OE1" <-> "OE2" Residue "L GLU 488": "OE1" <-> "OE2" Residue "L GLU 516": "OE1" <-> "OE2" Residue "P ARG 9": "NH1" <-> "NH2" Residue "P ARG 22": "NH1" <-> "NH2" Residue "P ARG 41": "NH1" <-> "NH2" Residue "P ARG 57": "NH1" <-> "NH2" Residue "P GLU 64": "OE1" <-> "OE2" Residue "P ARG 80": "NH1" <-> "NH2" Residue "P ARG 95": "NH1" <-> "NH2" Residue "P GLU 97": "OE1" <-> "OE2" Residue "P ARG 101": "NH1" <-> "NH2" Residue "P GLU 117": "OE1" <-> "OE2" Residue "P ARG 129": "NH1" <-> "NH2" Residue "P ARG 163": "NH1" <-> "NH2" Residue "P ARG 166": "NH1" <-> "NH2" Residue "P GLU 207": "OE1" <-> "OE2" Residue "P GLU 211": "OE1" <-> "OE2" Residue "P ARG 212": "NH1" <-> "NH2" Residue "P ARG 245": "NH1" <-> "NH2" Residue "P ARG 329": "NH1" <-> "NH2" Residue "P ARG 332": "NH1" <-> "NH2" Residue "P ARG 339": "NH1" <-> "NH2" Residue "P GLU 355": "OE1" <-> "OE2" Residue "P GLU 368": "OE1" <-> "OE2" Residue "P GLU 380": "OE1" <-> "OE2" Residue "P ARG 396": "NH1" <-> "NH2" Residue "P ARG 398": "NH1" <-> "NH2" Residue "P ARG 404": "NH1" <-> "NH2" Residue "P ARG 410": "NH1" <-> "NH2" Residue "P ARG 426": "NH1" <-> "NH2" Residue "P ARG 447": "NH1" <-> "NH2" Residue "P GLU 461": "OE1" <-> "OE2" Residue "P ARG 481": "NH1" <-> "NH2" Residue "P GLU 531": "OE1" <-> "OE2" Residue "P ARG 584": "NH1" <-> "NH2" Residue "P GLU 625": "OE1" <-> "OE2" Residue "P GLU 674": "OE1" <-> "OE2" Residue "P ARG 677": "NH1" <-> "NH2" Residue "P ARG 687": "NH1" <-> "NH2" Residue "P GLU 688": "OE1" <-> "OE2" Residue "P ARG 689": "NH1" <-> "NH2" Residue "Q ARG 16": "NH1" <-> "NH2" Residue "Q ARG 19": "NH1" <-> "NH2" Residue "Q TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 61": "NH1" <-> "NH2" Residue "Q ARG 75": "NH1" <-> "NH2" Residue "Q ARG 84": "NH1" <-> "NH2" Residue "Q PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 216": "NH1" <-> "NH2" Residue "Q ARG 221": "NH1" <-> "NH2" Residue "Q ARG 222": "NH1" <-> "NH2" Residue "R ARG 36": "NH1" <-> "NH2" Residue "R TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 167": "OE1" <-> "OE2" Residue "S GLU 451": "OE1" <-> "OE2" Residue "S GLU 475": "OE1" <-> "OE2" Residue "S GLU 488": "OE1" <-> "OE2" Residue "S GLU 516": "OE1" <-> "OE2" Residue "U ARG 9": "NH1" <-> "NH2" Residue "U ARG 22": "NH1" <-> "NH2" Residue "U ARG 41": "NH1" <-> "NH2" Residue "U ARG 57": "NH1" <-> "NH2" Residue "U GLU 64": "OE1" <-> "OE2" Residue "U ARG 80": "NH1" <-> "NH2" Residue "U ARG 95": "NH1" <-> "NH2" Residue "U GLU 97": "OE1" <-> "OE2" Residue "U ARG 101": "NH1" <-> "NH2" Residue "U GLU 117": "OE1" <-> "OE2" Residue "U ARG 129": "NH1" <-> "NH2" Residue "U ARG 163": "NH1" <-> "NH2" Residue "U ARG 166": "NH1" <-> "NH2" Residue "U GLU 207": "OE1" <-> "OE2" Residue "U GLU 211": "OE1" <-> "OE2" Residue "U ARG 212": "NH1" <-> "NH2" Residue "U ARG 245": "NH1" <-> "NH2" Residue "U ARG 329": "NH1" <-> "NH2" Residue "U ARG 332": "NH1" <-> "NH2" Residue "U ARG 339": "NH1" <-> "NH2" Residue "U GLU 355": "OE1" <-> "OE2" Residue "U GLU 368": "OE1" <-> "OE2" Residue "U GLU 380": "OE1" <-> "OE2" Residue "U ARG 396": "NH1" <-> "NH2" Residue "U ARG 398": "NH1" <-> "NH2" Residue "U ARG 404": "NH1" <-> "NH2" Residue "U ARG 410": "NH1" <-> "NH2" Residue "U ARG 426": "NH1" <-> "NH2" Residue "U ARG 447": "NH1" <-> "NH2" Residue "U GLU 461": "OE1" <-> "OE2" Residue "U ARG 481": "NH1" <-> "NH2" Residue "U GLU 531": "OE1" <-> "OE2" Residue "U ARG 584": "NH1" <-> "NH2" Residue "U GLU 625": "OE1" <-> "OE2" Residue "U GLU 674": "OE1" <-> "OE2" Residue "U ARG 677": "NH1" <-> "NH2" Residue "U ARG 687": "NH1" <-> "NH2" Residue "U GLU 688": "OE1" <-> "OE2" Residue "U ARG 689": "NH1" <-> "NH2" Residue "V ARG 16": "NH1" <-> "NH2" Residue "V ARG 19": "NH1" <-> "NH2" Residue "V TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 61": "NH1" <-> "NH2" Residue "V ARG 75": "NH1" <-> "NH2" Residue "V ARG 84": "NH1" <-> "NH2" Residue "V PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 216": "NH1" <-> "NH2" Residue "V ARG 221": "NH1" <-> "NH2" Residue "V ARG 222": "NH1" <-> "NH2" Residue "W ARG 36": "NH1" <-> "NH2" Residue "W TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 167": "OE1" <-> "OE2" Residue "X GLU 451": "OE1" <-> "OE2" Residue "X GLU 475": "OE1" <-> "OE2" Residue "X GLU 488": "OE1" <-> "OE2" Residue "X GLU 516": "OE1" <-> "OE2" Residue "Z ARG 9": "NH1" <-> "NH2" Residue "Z ARG 22": "NH1" <-> "NH2" Residue "Z ARG 41": "NH1" <-> "NH2" Residue "Z ARG 57": "NH1" <-> "NH2" Residue "Z GLU 64": "OE1" <-> "OE2" Residue "Z ARG 80": "NH1" <-> "NH2" Residue "Z ARG 95": "NH1" <-> "NH2" Residue "Z GLU 97": "OE1" <-> "OE2" Residue "Z ARG 101": "NH1" <-> "NH2" Residue "Z GLU 117": "OE1" <-> "OE2" Residue "Z ARG 129": "NH1" <-> "NH2" Residue "Z ARG 163": "NH1" <-> "NH2" Residue "Z ARG 166": "NH1" <-> "NH2" Residue "Z GLU 207": "OE1" <-> "OE2" Residue "Z GLU 211": "OE1" <-> "OE2" Residue "Z ARG 212": "NH1" <-> "NH2" Residue "Z ARG 245": "NH1" <-> "NH2" Residue "Z ARG 329": "NH1" <-> "NH2" Residue "Z ARG 332": "NH1" <-> "NH2" Residue "Z ARG 339": "NH1" <-> "NH2" Residue "Z GLU 355": "OE1" <-> "OE2" Residue "Z GLU 368": "OE1" <-> "OE2" Residue "Z GLU 380": "OE1" <-> "OE2" Residue "Z ARG 396": "NH1" <-> "NH2" Residue "Z ARG 398": "NH1" <-> "NH2" Residue "Z ARG 404": "NH1" <-> "NH2" Residue "Z ARG 410": "NH1" <-> "NH2" Residue "Z ARG 426": "NH1" <-> "NH2" Residue "Z ARG 447": "NH1" <-> "NH2" Residue "Z GLU 461": "OE1" <-> "OE2" Residue "Z ARG 481": "NH1" <-> "NH2" Residue "Z GLU 531": "OE1" <-> "OE2" Residue "Z ARG 584": "NH1" <-> "NH2" Residue "Z GLU 625": "OE1" <-> "OE2" Residue "Z GLU 674": "OE1" <-> "OE2" Residue "Z ARG 677": "NH1" <-> "NH2" Residue "Z ARG 687": "NH1" <-> "NH2" Residue "Z GLU 688": "OE1" <-> "OE2" Residue "Z ARG 689": "NH1" <-> "NH2" Residue "0 ARG 16": "NH1" <-> "NH2" Residue "0 ARG 19": "NH1" <-> "NH2" Residue "0 TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ARG 61": "NH1" <-> "NH2" Residue "0 ARG 75": "NH1" <-> "NH2" Residue "0 ARG 84": "NH1" <-> "NH2" Residue "0 PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ARG 216": "NH1" <-> "NH2" Residue "0 ARG 221": "NH1" <-> "NH2" Residue "0 ARG 222": "NH1" <-> "NH2" Residue "1 ARG 36": "NH1" <-> "NH2" Residue "1 TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 167": "OE1" <-> "OE2" Residue "2 GLU 451": "OE1" <-> "OE2" Residue "2 GLU 475": "OE1" <-> "OE2" Residue "2 GLU 488": "OE1" <-> "OE2" Residue "2 GLU 516": "OE1" <-> "OE2" Residue "4 ARG 9": "NH1" <-> "NH2" Residue "4 ARG 22": "NH1" <-> "NH2" Residue "4 ARG 41": "NH1" <-> "NH2" Residue "4 ARG 57": "NH1" <-> "NH2" Residue "4 GLU 64": "OE1" <-> "OE2" Residue "4 ARG 80": "NH1" <-> "NH2" Residue "4 ARG 95": "NH1" <-> "NH2" Residue "4 GLU 97": "OE1" <-> "OE2" Residue "4 ARG 101": "NH1" <-> "NH2" Residue "4 GLU 117": "OE1" <-> "OE2" Residue "4 ARG 129": "NH1" <-> "NH2" Residue "4 ARG 163": "NH1" <-> "NH2" Residue "4 ARG 166": "NH1" <-> "NH2" Residue "4 GLU 207": "OE1" <-> "OE2" Residue "4 GLU 211": "OE1" <-> "OE2" Residue "4 ARG 212": "NH1" <-> "NH2" Residue "4 ARG 245": "NH1" <-> "NH2" Residue "4 ARG 329": "NH1" <-> "NH2" Residue "4 ARG 332": "NH1" <-> "NH2" Residue "4 ARG 339": "NH1" <-> "NH2" Residue "4 GLU 355": "OE1" <-> "OE2" Residue "4 GLU 368": "OE1" <-> "OE2" Residue "4 GLU 380": "OE1" <-> "OE2" Residue "4 ARG 396": "NH1" <-> "NH2" Residue "4 ARG 398": "NH1" <-> "NH2" Residue "4 ARG 404": "NH1" <-> "NH2" Residue "4 ARG 410": "NH1" <-> "NH2" Residue "4 ARG 426": "NH1" <-> "NH2" Residue "4 ARG 447": "NH1" <-> "NH2" Residue "4 GLU 461": "OE1" <-> "OE2" Residue "4 ARG 481": "NH1" <-> "NH2" Residue "4 GLU 531": "OE1" <-> "OE2" Residue "4 ARG 584": "NH1" <-> "NH2" Residue "4 GLU 625": "OE1" <-> "OE2" Residue "4 GLU 674": "OE1" <-> "OE2" Residue "4 ARG 677": "NH1" <-> "NH2" Residue "4 ARG 687": "NH1" <-> "NH2" Residue "4 GLU 688": "OE1" <-> "OE2" Residue "4 ARG 689": "NH1" <-> "NH2" Residue "5 ARG 16": "NH1" <-> "NH2" Residue "5 ARG 19": "NH1" <-> "NH2" Residue "5 TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 61": "NH1" <-> "NH2" Residue "5 ARG 75": "NH1" <-> "NH2" Residue "5 ARG 84": "NH1" <-> "NH2" Residue "5 PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 216": "NH1" <-> "NH2" Residue "5 ARG 221": "NH1" <-> "NH2" Residue "5 ARG 222": "NH1" <-> "NH2" Residue "6 ARG 36": "NH1" <-> "NH2" Residue "6 TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 167": "OE1" <-> "OE2" Residue "7 GLU 451": "OE1" <-> "OE2" Residue "7 GLU 475": "OE1" <-> "OE2" Residue "7 GLU 488": "OE1" <-> "OE2" Residue "7 GLU 516": "OE1" <-> "OE2" Residue "9 ARG 9": "NH1" <-> "NH2" Residue "9 ARG 22": "NH1" <-> "NH2" Residue "9 ARG 41": "NH1" <-> "NH2" Residue "9 ARG 57": "NH1" <-> "NH2" Residue "9 GLU 64": "OE1" <-> "OE2" Residue "9 ARG 80": "NH1" <-> "NH2" Residue "9 ARG 95": "NH1" <-> "NH2" Residue "9 GLU 97": "OE1" <-> "OE2" Residue "9 ARG 101": "NH1" <-> "NH2" Residue "9 GLU 117": "OE1" <-> "OE2" Residue "9 ARG 129": "NH1" <-> "NH2" Residue "9 ARG 163": "NH1" <-> "NH2" Residue "9 ARG 166": "NH1" <-> "NH2" Residue "9 GLU 207": "OE1" <-> "OE2" Residue "9 GLU 211": "OE1" <-> "OE2" Residue "9 ARG 212": "NH1" <-> "NH2" Residue "9 ARG 245": "NH1" <-> "NH2" Residue "9 ARG 329": "NH1" <-> "NH2" Residue "9 ARG 332": "NH1" <-> "NH2" Residue "9 ARG 339": "NH1" <-> "NH2" Residue "9 GLU 355": "OE1" <-> "OE2" Residue "9 GLU 368": "OE1" <-> "OE2" Residue "9 GLU 380": "OE1" <-> "OE2" Residue "9 ARG 396": "NH1" <-> "NH2" Residue "9 ARG 398": "NH1" <-> "NH2" Residue "9 ARG 404": "NH1" <-> "NH2" Residue "9 ARG 410": "NH1" <-> "NH2" Residue "9 ARG 426": "NH1" <-> "NH2" Residue "9 ARG 447": "NH1" <-> "NH2" Residue "9 GLU 461": "OE1" <-> "OE2" Residue "9 ARG 481": "NH1" <-> "NH2" Residue "9 GLU 531": "OE1" <-> "OE2" Residue "9 ARG 584": "NH1" <-> "NH2" Residue "9 GLU 625": "OE1" <-> "OE2" Residue "9 GLU 674": "OE1" <-> "OE2" Residue "9 ARG 677": "NH1" <-> "NH2" Residue "9 ARG 687": "NH1" <-> "NH2" Residue "9 GLU 688": "OE1" <-> "OE2" Residue "9 ARG 689": "NH1" <-> "NH2" Residue "a ARG 16": "NH1" <-> "NH2" Residue "a ARG 19": "NH1" <-> "NH2" Residue "a TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 61": "NH1" <-> "NH2" Residue "a ARG 75": "NH1" <-> "NH2" Residue "a ARG 84": "NH1" <-> "NH2" Residue "a PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 216": "NH1" <-> "NH2" Residue "a ARG 221": "NH1" <-> "NH2" Residue "a ARG 222": "NH1" <-> "NH2" Residue "b ARG 36": "NH1" <-> "NH2" Residue "b TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 167": "OE1" <-> "OE2" Residue "c GLU 451": "OE1" <-> "OE2" Residue "c GLU 475": "OE1" <-> "OE2" Residue "c GLU 488": "OE1" <-> "OE2" Residue "c GLU 516": "OE1" <-> "OE2" Residue "e ARG 9": "NH1" <-> "NH2" Residue "e ARG 22": "NH1" <-> "NH2" Residue "e ARG 41": "NH1" <-> "NH2" Residue "e ARG 57": "NH1" <-> "NH2" Residue "e GLU 64": "OE1" <-> "OE2" Residue "e ARG 80": "NH1" <-> "NH2" Residue "e ARG 95": "NH1" <-> "NH2" Residue "e GLU 97": "OE1" <-> "OE2" Residue "e ARG 101": "NH1" <-> "NH2" Residue "e GLU 117": "OE1" <-> "OE2" Residue "e ARG 129": "NH1" <-> "NH2" Residue "e ARG 163": "NH1" <-> "NH2" Residue "e ARG 166": "NH1" <-> "NH2" Residue "e GLU 207": "OE1" <-> "OE2" Residue "e GLU 211": "OE1" <-> "OE2" Residue "e ARG 212": "NH1" <-> "NH2" Residue "e ARG 245": "NH1" <-> "NH2" Residue "e ARG 329": "NH1" <-> "NH2" Residue "e ARG 332": "NH1" <-> "NH2" Residue "e ARG 339": "NH1" <-> "NH2" Residue "e GLU 355": "OE1" <-> "OE2" Residue "e GLU 368": "OE1" <-> "OE2" Residue "e GLU 380": "OE1" <-> "OE2" Residue "e ARG 396": "NH1" <-> "NH2" Residue "e ARG 398": "NH1" <-> "NH2" Residue "e ARG 404": "NH1" <-> "NH2" Residue "e ARG 410": "NH1" <-> "NH2" Residue "e ARG 426": "NH1" <-> "NH2" Residue "e ARG 447": "NH1" <-> "NH2" Residue "e GLU 461": "OE1" <-> "OE2" Residue "e ARG 481": "NH1" <-> "NH2" Residue "e GLU 531": "OE1" <-> "OE2" Residue "e ARG 584": "NH1" <-> "NH2" Residue "e GLU 625": "OE1" <-> "OE2" Residue "e GLU 674": "OE1" <-> "OE2" Residue "e ARG 677": "NH1" <-> "NH2" Residue "e ARG 687": "NH1" <-> "NH2" Residue "e GLU 688": "OE1" <-> "OE2" Residue "e ARG 689": "NH1" <-> "NH2" Residue "f ARG 16": "NH1" <-> "NH2" Residue "f ARG 19": "NH1" <-> "NH2" Residue "f TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 61": "NH1" <-> "NH2" Residue "f ARG 75": "NH1" <-> "NH2" Residue "f ARG 84": "NH1" <-> "NH2" Residue "f PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 216": "NH1" <-> "NH2" Residue "f ARG 221": "NH1" <-> "NH2" Residue "f ARG 222": "NH1" <-> "NH2" Residue "g ARG 36": "NH1" <-> "NH2" Residue "g TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 167": "OE1" <-> "OE2" Residue "h GLU 451": "OE1" <-> "OE2" Residue "h GLU 475": "OE1" <-> "OE2" Residue "h GLU 488": "OE1" <-> "OE2" Residue "h GLU 516": "OE1" <-> "OE2" Residue "j ARG 9": "NH1" <-> "NH2" Residue "j ARG 22": "NH1" <-> "NH2" Residue "j ARG 41": "NH1" <-> "NH2" Residue "j ARG 57": "NH1" <-> "NH2" Residue "j GLU 64": "OE1" <-> "OE2" Residue "j ARG 80": "NH1" <-> "NH2" Residue "j ARG 95": "NH1" <-> "NH2" Residue "j GLU 97": "OE1" <-> "OE2" Residue "j ARG 101": "NH1" <-> "NH2" Residue "j GLU 117": "OE1" <-> "OE2" Residue "j ARG 129": "NH1" <-> "NH2" Residue "j ARG 163": "NH1" <-> "NH2" Residue "j ARG 166": "NH1" <-> "NH2" Residue "j GLU 207": "OE1" <-> "OE2" Residue "j GLU 211": "OE1" <-> "OE2" Residue "j ARG 212": "NH1" <-> "NH2" Residue "j ARG 245": "NH1" <-> "NH2" Residue "j ARG 329": "NH1" <-> "NH2" Residue "j ARG 332": "NH1" <-> "NH2" Residue "j ARG 339": "NH1" <-> "NH2" Residue "j GLU 355": "OE1" <-> "OE2" Residue "j GLU 368": "OE1" <-> "OE2" Residue "j GLU 380": "OE1" <-> "OE2" Residue "j ARG 396": "NH1" <-> "NH2" Residue "j ARG 398": "NH1" <-> "NH2" Residue "j ARG 404": "NH1" <-> "NH2" Residue "j ARG 410": "NH1" <-> "NH2" Residue "j ARG 426": "NH1" <-> "NH2" Residue "j ARG 447": "NH1" <-> "NH2" Residue "j GLU 461": "OE1" <-> "OE2" Residue "j ARG 481": "NH1" <-> "NH2" Residue "j GLU 531": "OE1" <-> "OE2" Residue "j ARG 584": "NH1" <-> "NH2" Residue "j GLU 625": "OE1" <-> "OE2" Residue "j GLU 674": "OE1" <-> "OE2" Residue "j ARG 677": "NH1" <-> "NH2" Residue "j ARG 687": "NH1" <-> "NH2" Residue "j GLU 688": "OE1" <-> "OE2" Residue "j ARG 689": "NH1" <-> "NH2" Residue "k ARG 16": "NH1" <-> "NH2" Residue "k ARG 19": "NH1" <-> "NH2" Residue "k TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 61": "NH1" <-> "NH2" Residue "k ARG 75": "NH1" <-> "NH2" Residue "k ARG 84": "NH1" <-> "NH2" Residue "k PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 216": "NH1" <-> "NH2" Residue "k ARG 221": "NH1" <-> "NH2" Residue "k ARG 222": "NH1" <-> "NH2" Residue "l ARG 36": "NH1" <-> "NH2" Residue "l TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 167": "OE1" <-> "OE2" Residue "m GLU 451": "OE1" <-> "OE2" Residue "m GLU 475": "OE1" <-> "OE2" Residue "m GLU 488": "OE1" <-> "OE2" Residue "m GLU 516": "OE1" <-> "OE2" Residue "o ARG 9": "NH1" <-> "NH2" Residue "o ARG 22": "NH1" <-> "NH2" Residue "o ARG 41": "NH1" <-> "NH2" Residue "o ARG 57": "NH1" <-> "NH2" Residue "o GLU 64": "OE1" <-> "OE2" Residue "o ARG 80": "NH1" <-> "NH2" Residue "o ARG 95": "NH1" <-> "NH2" Residue "o GLU 97": "OE1" <-> "OE2" Residue "o ARG 101": "NH1" <-> "NH2" Residue "o GLU 117": "OE1" <-> "OE2" Residue "o ARG 129": "NH1" <-> "NH2" Residue "o ARG 163": "NH1" <-> "NH2" Residue "o ARG 166": "NH1" <-> "NH2" Residue "o GLU 207": "OE1" <-> "OE2" Residue "o GLU 211": "OE1" <-> "OE2" Residue "o ARG 212": "NH1" <-> "NH2" Residue "o ARG 245": "NH1" <-> "NH2" Residue "o ARG 329": "NH1" <-> "NH2" Residue "o ARG 332": "NH1" <-> "NH2" Residue "o ARG 339": "NH1" <-> "NH2" Residue "o GLU 355": "OE1" <-> "OE2" Residue "o GLU 368": "OE1" <-> "OE2" Residue "o GLU 380": "OE1" <-> "OE2" Residue "o ARG 396": "NH1" <-> "NH2" Residue "o ARG 398": "NH1" <-> "NH2" Residue "o ARG 404": "NH1" <-> "NH2" Residue "o ARG 410": "NH1" <-> "NH2" Residue "o ARG 426": "NH1" <-> "NH2" Residue "o ARG 447": "NH1" <-> "NH2" Residue "o GLU 461": "OE1" <-> "OE2" Residue "o ARG 481": "NH1" <-> "NH2" Residue "o GLU 531": "OE1" <-> "OE2" Residue "o ARG 584": "NH1" <-> "NH2" Residue "o GLU 625": "OE1" <-> "OE2" Residue "o GLU 674": "OE1" <-> "OE2" Residue "o ARG 677": "NH1" <-> "NH2" Residue "o ARG 687": "NH1" <-> "NH2" Residue "o GLU 688": "OE1" <-> "OE2" Residue "o ARG 689": "NH1" <-> "NH2" Residue "p ARG 16": "NH1" <-> "NH2" Residue "p ARG 19": "NH1" <-> "NH2" Residue "p TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 61": "NH1" <-> "NH2" Residue "p ARG 75": "NH1" <-> "NH2" Residue "p ARG 84": "NH1" <-> "NH2" Residue "p PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 216": "NH1" <-> "NH2" Residue "p ARG 221": "NH1" <-> "NH2" Residue "p ARG 222": "NH1" <-> "NH2" Residue "q ARG 36": "NH1" <-> "NH2" Residue "q TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 167": "OE1" <-> "OE2" Residue "r GLU 451": "OE1" <-> "OE2" Residue "r GLU 475": "OE1" <-> "OE2" Residue "r GLU 488": "OE1" <-> "OE2" Residue "r GLU 516": "OE1" <-> "OE2" Residue "t ARG 9": "NH1" <-> "NH2" Residue "t ARG 22": "NH1" <-> "NH2" Residue "t ARG 41": "NH1" <-> "NH2" Residue "t ARG 57": "NH1" <-> "NH2" Residue "t GLU 64": "OE1" <-> "OE2" Residue "t ARG 80": "NH1" <-> "NH2" Residue "t ARG 95": "NH1" <-> "NH2" Residue "t GLU 97": "OE1" <-> "OE2" Residue "t ARG 101": "NH1" <-> "NH2" Residue "t GLU 117": "OE1" <-> "OE2" Residue "t ARG 129": "NH1" <-> "NH2" Residue "t ARG 163": "NH1" <-> "NH2" Residue "t ARG 166": "NH1" <-> "NH2" Residue "t GLU 207": "OE1" <-> "OE2" Residue "t GLU 211": "OE1" <-> "OE2" Residue "t ARG 212": "NH1" <-> "NH2" Residue "t ARG 245": "NH1" <-> "NH2" Residue "t ARG 329": "NH1" <-> "NH2" Residue "t ARG 332": "NH1" <-> "NH2" Residue "t ARG 339": "NH1" <-> "NH2" Residue "t GLU 355": "OE1" <-> "OE2" Residue "t GLU 368": "OE1" <-> "OE2" Residue "t GLU 380": "OE1" <-> "OE2" Residue "t ARG 396": "NH1" <-> "NH2" Residue "t ARG 398": "NH1" <-> "NH2" Residue "t ARG 404": "NH1" <-> "NH2" Residue "t ARG 410": "NH1" <-> "NH2" Residue "t ARG 426": "NH1" <-> "NH2" Residue "t ARG 447": "NH1" <-> "NH2" Residue "t GLU 461": "OE1" <-> "OE2" Residue "t ARG 481": "NH1" <-> "NH2" Residue "t GLU 531": "OE1" <-> "OE2" Residue "t ARG 584": "NH1" <-> "NH2" Residue "t GLU 625": "OE1" <-> "OE2" Residue "t GLU 674": "OE1" <-> "OE2" Residue "t ARG 677": "NH1" <-> "NH2" Residue "t ARG 687": "NH1" <-> "NH2" Residue "t GLU 688": "OE1" <-> "OE2" Residue "t ARG 689": "NH1" <-> "NH2" Residue "u ARG 16": "NH1" <-> "NH2" Residue "u ARG 19": "NH1" <-> "NH2" Residue "u TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 61": "NH1" <-> "NH2" Residue "u ARG 75": "NH1" <-> "NH2" Residue "u ARG 84": "NH1" <-> "NH2" Residue "u PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 216": "NH1" <-> "NH2" Residue "u ARG 221": "NH1" <-> "NH2" Residue "u ARG 222": "NH1" <-> "NH2" Residue "v ARG 36": "NH1" <-> "NH2" Residue "v TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 167": "OE1" <-> "OE2" Residue "w GLU 451": "OE1" <-> "OE2" Residue "w GLU 475": "OE1" <-> "OE2" Residue "w GLU 488": "OE1" <-> "OE2" Residue "w GLU 516": "OE1" <-> "OE2" Time to flip residues: 0.26s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/modules/chem_data/mon_lib" Total number of atoms: 123492 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 5371 Number of conformers: 1 Conformer: "" Number of residues, atoms: 657, 5371 Classifications: {'peptide': 657} Link IDs: {'PTRANS': 18, 'TRANS': 638} Chain breaks: 4 Chain: "B" Number of atoms: 1841 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1841 Classifications: {'peptide': 226} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 213} Chain breaks: 1 Chain: "C" Number of atoms: 1841 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1841 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 208} Chain: "M" Number of atoms: 987 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 987 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 5, 'TRANS': 120} Chain breaks: 1 Chain: "N" Number of atoms: 251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 251 Classifications: {'peptide': 32} Link IDs: {'PTRANS': 1, 'TRANS': 30} Chain: "D" Number of atoms: 5371 Number of conformers: 1 Conformer: "" Number of residues, atoms: 657, 5371 Classifications: {'peptide': 657} Link IDs: {'PTRANS': 18, 'TRANS': 638} Chain breaks: 4 Chain: "E" Number of atoms: 1841 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1841 Classifications: {'peptide': 226} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 213} Chain breaks: 1 Chain: "F" Number of atoms: 1841 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1841 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 208} Chain: "G" Number of atoms: 987 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 987 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 5, 'TRANS': 120} Chain breaks: 1 Chain: "H" Number of atoms: 251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 251 Classifications: {'peptide': 32} Link IDs: {'PTRANS': 1, 'TRANS': 30} Chain: "I" Number of atoms: 5371 Number of conformers: 1 Conformer: "" Number of residues, atoms: 657, 5371 Classifications: {'peptide': 657} Link IDs: {'PTRANS': 18, 'TRANS': 638} Chain breaks: 4 Chain: "J" Number of atoms: 1841 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1841 Classifications: {'peptide': 226} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 213} Chain breaks: 1 Chain: "K" Number of atoms: 1841 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1841 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 208} Chain: "L" Number of atoms: 987 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 987 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 5, 'TRANS': 120} Chain breaks: 1 Chain: "O" Number of atoms: 251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 251 Classifications: {'peptide': 32} Link IDs: {'PTRANS': 1, 'TRANS': 30} Chain: "P" Number of atoms: 5371 Number of conformers: 1 Conformer: "" Number of residues, atoms: 657, 5371 Classifications: {'peptide': 657} Link IDs: {'PTRANS': 18, 'TRANS': 638} Chain breaks: 4 Chain: "Q" Number of atoms: 1841 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1841 Classifications: {'peptide': 226} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 213} Chain breaks: 1 Chain: "R" Number of atoms: 1841 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1841 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 208} Chain: "S" Number of atoms: 987 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 987 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 5, 'TRANS': 120} Chain breaks: 1 Chain: "T" Number of atoms: 251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 251 Classifications: {'peptide': 32} Link IDs: {'PTRANS': 1, 'TRANS': 30} Chain: "U" Number of atoms: 5371 Number of conformers: 1 Conformer: "" Number of residues, atoms: 657, 5371 Classifications: {'peptide': 657} Link IDs: {'PTRANS': 18, 'TRANS': 638} Chain breaks: 4 Chain: "V" Number of atoms: 1841 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1841 Classifications: {'peptide': 226} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 213} Chain breaks: 1 Chain: "W" Number of atoms: 1841 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1841 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 208} Chain: "X" Number of atoms: 987 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 987 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 5, 'TRANS': 120} Chain breaks: 1 Chain: "Y" Number of atoms: 251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 251 Classifications: {'peptide': 32} Link IDs: {'PTRANS': 1, 'TRANS': 30} Chain: "Z" Number of atoms: 5371 Number of conformers: 1 Conformer: "" Number of residues, atoms: 657, 5371 Classifications: {'peptide': 657} Link IDs: {'PTRANS': 18, 'TRANS': 638} Chain breaks: 4 Chain: "0" Number of atoms: 1841 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1841 Classifications: {'peptide': 226} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 213} Chain breaks: 1 Chain: "1" Number of atoms: 1841 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1841 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 208} Chain: "2" Number of atoms: 987 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 987 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 5, 'TRANS': 120} Chain breaks: 1 Chain: "3" Number of atoms: 251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 251 Classifications: {'peptide': 32} Link IDs: {'PTRANS': 1, 'TRANS': 30} Chain: "4" Number of atoms: 5371 Number of conformers: 1 Conformer: "" Number of residues, atoms: 657, 5371 Classifications: {'peptide': 657} Link IDs: {'PTRANS': 18, 'TRANS': 638} Chain breaks: 4 Chain: "5" Number of atoms: 1841 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1841 Classifications: {'peptide': 226} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 213} Chain breaks: 1 Chain: "6" Number of atoms: 1841 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1841 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 208} Chain: "7" Number of atoms: 987 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 987 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 5, 'TRANS': 120} Chain breaks: 1 Chain: "8" Number of atoms: 251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 251 Classifications: {'peptide': 32} Link IDs: {'PTRANS': 1, 'TRANS': 30} Chain: "9" Number of atoms: 5371 Number of conformers: 1 Conformer: "" Number of residues, atoms: 657, 5371 Classifications: {'peptide': 657} Link IDs: {'PTRANS': 18, 'TRANS': 638} Chain breaks: 4 Chain: "a" Number of atoms: 1841 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1841 Classifications: {'peptide': 226} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 213} Chain breaks: 1 Chain: "b" Number of atoms: 1841 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1841 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 208} Chain: "c" Number of atoms: 987 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 987 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 5, 'TRANS': 120} Chain breaks: 1 Chain: "d" Number of atoms: 251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 251 Classifications: {'peptide': 32} Link IDs: {'PTRANS': 1, 'TRANS': 30} Chain: "e" Number of atoms: 5371 Number of conformers: 1 Conformer: "" Number of residues, atoms: 657, 5371 Classifications: {'peptide': 657} Link IDs: {'PTRANS': 18, 'TRANS': 638} Chain breaks: 4 Chain: "f" Number of atoms: 1841 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1841 Classifications: {'peptide': 226} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 213} Chain breaks: 1 Chain: "g" Number of atoms: 1841 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1841 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 208} Chain: "h" Number of atoms: 987 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 987 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 5, 'TRANS': 120} Chain breaks: 1 Chain: "i" Number of atoms: 251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 251 Classifications: {'peptide': 32} Link IDs: {'PTRANS': 1, 'TRANS': 30} Chain: "j" Number of atoms: 5371 Number of conformers: 1 Conformer: "" Number of residues, atoms: 657, 5371 Classifications: {'peptide': 657} Link IDs: {'PTRANS': 18, 'TRANS': 638} Chain breaks: 4 Chain: "k" Number of atoms: 1841 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1841 Classifications: {'peptide': 226} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 213} Chain breaks: 1 Chain: "l" Number of atoms: 1841 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1841 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 208} Chain: "m" Number of atoms: 987 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 987 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 5, 'TRANS': 120} Chain breaks: 1 Chain: "n" Number of atoms: 251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 251 Classifications: {'peptide': 32} Link IDs: {'PTRANS': 1, 'TRANS': 30} Chain: "o" Number of atoms: 5371 Number of conformers: 1 Conformer: "" Number of residues, atoms: 657, 5371 Classifications: {'peptide': 657} Link IDs: {'PTRANS': 18, 'TRANS': 638} Chain breaks: 4 Chain: "p" Number of atoms: 1841 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1841 Classifications: {'peptide': 226} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 213} Chain breaks: 1 Chain: "q" Number of atoms: 1841 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1841 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 208} Chain: "r" Number of atoms: 987 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 987 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 5, 'TRANS': 120} Chain breaks: 1 Chain: "s" Number of atoms: 251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 251 Classifications: {'peptide': 32} Link IDs: {'PTRANS': 1, 'TRANS': 30} Chain: "t" Number of atoms: 5371 Number of conformers: 1 Conformer: "" Number of residues, atoms: 657, 5371 Classifications: {'peptide': 657} Link IDs: {'PTRANS': 18, 'TRANS': 638} Chain breaks: 4 Chain: "u" Number of atoms: 1841 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1841 Classifications: {'peptide': 226} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 213} Chain breaks: 1 Chain: "v" Number of atoms: 1841 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1841 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 208} Chain: "w" Number of atoms: 987 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 987 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 5, 'TRANS': 120} Chain breaks: 1 Chain: "x" Number of atoms: 251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 251 Classifications: {'peptide': 32} Link IDs: {'PTRANS': 1, 'TRANS': 30} Time building chain proxies: 44.61, per 1000 atoms: 0.36 Number of scatterers: 123492 At special positions: 0 Unit cell: (221.662, 221.662, 292.761, 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 564 16.00 O 23640 8.00 N 20880 7.00 C 78408 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: 34.55 Conformation dependent library (CDL) restraints added in 16.2 seconds 29856 Ramachandran restraints generated. 14928 Oldfield, 0 Emsley, 14928 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 28800 Finding SS restraints... Secondary structure from input PDB file: 540 helices and 144 sheets defined 48.2% alpha, 15.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 10.11 Creating SS restraints... Processing helix chain 'A' and resid 13 through 17 removed outlier: 3.521A pdb=" N LYS A 17 " --> pdb=" O PHE A 14 " (cutoff:3.500A) Processing helix chain 'A' and resid 18 through 32 Processing helix chain 'A' and resid 43 through 55 removed outlier: 3.513A pdb=" N LEU A 54 " --> pdb=" O ASN A 50 " (cutoff:3.500A) Processing helix chain 'A' and resid 87 through 101 removed outlier: 3.529A pdb=" N LEU A 91 " --> pdb=" O MET A 87 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N LEU A 94 " --> pdb=" O LYS A 90 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS A 100 " --> pdb=" O GLY A 96 " (cutoff:3.500A) Processing helix chain 'A' and resid 116 through 138 Processing helix chain 'A' and resid 143 through 153 removed outlier: 4.368A pdb=" N ASP A 153 " --> pdb=" O GLU A 149 " (cutoff:3.500A) Processing helix chain 'A' and resid 158 through 179 Processing helix chain 'A' and resid 179 through 192 removed outlier: 3.575A pdb=" N ILE A 183 " --> pdb=" O ASP A 179 " (cutoff:3.500A) Processing helix chain 'A' and resid 242 through 251 removed outlier: 3.596A pdb=" N TYR A 251 " --> pdb=" O ILE A 247 " (cutoff:3.500A) Processing helix chain 'A' and resid 255 through 264 Processing helix chain 'A' and resid 429 through 454 Proline residue: A 436 - end of helix Processing helix chain 'A' and resid 472 through 484 removed outlier: 3.552A pdb=" N VAL A 482 " --> pdb=" O TYR A 478 " (cutoff:3.500A) Processing helix chain 'A' and resid 492 through 494 No H-bonds generated for 'chain 'A' and resid 492 through 494' Processing helix chain 'A' and resid 495 through 500 removed outlier: 3.630A pdb=" N SER A 499 " --> pdb=" O THR A 495 " (cutoff:3.500A) Processing helix chain 'A' and resid 504 through 509 removed outlier: 3.589A pdb=" N ASN A 509 " --> pdb=" O ALA A 506 " (cutoff:3.500A) Processing helix chain 'A' and resid 518 through 541 removed outlier: 4.130A pdb=" N TYR A 522 " --> pdb=" O ASN A 518 " (cutoff:3.500A) Processing helix chain 'A' and resid 565 through 571 removed outlier: 3.808A pdb=" N ILE A 570 " --> pdb=" O GLN A 566 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N THR A 571 " --> pdb=" O SER A 567 " (cutoff:3.500A) Processing helix chain 'A' and resid 571 through 598 removed outlier: 3.617A pdb=" N PHE A 575 " --> pdb=" O THR A 571 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ILE A 577 " --> pdb=" O TRP A 573 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N LYS A 598 " --> pdb=" O LYS A 594 " (cutoff:3.500A) Processing helix chain 'A' and resid 599 through 600 No H-bonds generated for 'chain 'A' and resid 599 through 600' Processing helix chain 'A' and resid 601 through 602 No H-bonds generated for 'chain 'A' and resid 601 through 602' Processing helix chain 'A' and resid 603 through 608 Processing helix chain 'A' and resid 614 through 618 Processing helix chain 'A' and resid 624 through 628 Processing helix chain 'A' and resid 635 through 654 Processing helix chain 'A' and resid 659 through 668 removed outlier: 3.817A pdb=" N THR A 664 " --> pdb=" O PHE A 660 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LYS A 665 " --> pdb=" O SER A 661 " (cutoff:3.500A) Processing helix chain 'A' and resid 673 through 738 removed outlier: 3.787A pdb=" N ALA A 714 " --> pdb=" O GLN A 710 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLU A 715 " --> pdb=" O GLN A 711 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ALA A 734 " --> pdb=" O LYS A 730 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILE A 736 " --> pdb=" O ILE A 732 " (cutoff:3.500A) Processing helix chain 'B' and resid 11 through 18 removed outlier: 4.042A pdb=" N ARG B 16 " --> pdb=" O VAL B 12 " (cutoff:3.500A) Processing helix chain 'B' and resid 27 through 43 Processing helix chain 'B' and resid 147 through 170 Processing helix chain 'B' and resid 173 through 197 removed outlier: 3.870A pdb=" N GLY B 189 " --> pdb=" O ALA B 185 " (cutoff:3.500A) Processing helix chain 'B' and resid 199 through 211 removed outlier: 3.907A pdb=" N ALA B 205 " --> pdb=" O SER B 201 " (cutoff:3.500A) Processing helix chain 'C' and resid 2 through 15 removed outlier: 3.712A pdb=" N LEU C 6 " --> pdb=" O THR C 2 " (cutoff:3.500A) Processing helix chain 'C' and resid 24 through 45 removed outlier: 3.567A pdb=" N SER C 37 " --> pdb=" O VAL C 33 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N SER C 45 " --> pdb=" O LYS C 41 " (cutoff:3.500A) Processing helix chain 'C' and resid 52 through 56 removed outlier: 3.542A pdb=" N ASP C 55 " --> pdb=" O PRO C 52 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N TYR C 56 " --> pdb=" O ASP C 53 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 52 through 56' Processing helix chain 'C' and resid 72 through 76 removed outlier: 3.977A pdb=" N GLU C 75 " --> pdb=" O GLU C 72 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N GLY C 76 " --> pdb=" O PRO C 73 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 72 through 76' Processing helix chain 'C' and resid 111 through 116 removed outlier: 3.944A pdb=" N ARG C 116 " --> pdb=" O ARG C 112 " (cutoff:3.500A) Processing helix chain 'C' and resid 144 through 150 Processing helix chain 'C' and resid 163 through 168 Processing helix chain 'C' and resid 179 through 183 Processing helix chain 'C' and resid 191 through 208 removed outlier: 4.297A pdb=" N GLY C 205 " --> pdb=" O LYS C 201 " (cutoff:3.500A) Proline residue: C 206 - end of helix Processing helix chain 'M' and resid 491 through 496 removed outlier: 3.540A pdb=" N GLU M 496 " --> pdb=" O ASP M 492 " (cutoff:3.500A) Processing helix chain 'M' and resid 497 through 499 No H-bonds generated for 'chain 'M' and resid 497 through 499' Processing helix chain 'M' and resid 504 through 512 removed outlier: 3.773A pdb=" N SER M 510 " --> pdb=" O LYS M 506 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLN M 512 " --> pdb=" O ALA M 508 " (cutoff:3.500A) Processing helix chain 'M' and resid 521 through 552 removed outlier: 3.586A pdb=" N GLU M 533 " --> pdb=" O GLN M 529 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLU M 551 " --> pdb=" O GLU M 547 " (cutoff:3.500A) Processing helix chain 'N' and resid 219 through 236 Processing helix chain 'D' and resid 13 through 17 removed outlier: 3.521A pdb=" N LYS D 17 " --> pdb=" O PHE D 14 " (cutoff:3.500A) Processing helix chain 'D' and resid 18 through 32 Processing helix chain 'D' and resid 43 through 55 removed outlier: 3.513A pdb=" N LEU D 54 " --> pdb=" O ASN D 50 " (cutoff:3.500A) Processing helix chain 'D' and resid 87 through 101 removed outlier: 3.529A pdb=" N LEU D 91 " --> pdb=" O MET D 87 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N LEU D 94 " --> pdb=" O LYS D 90 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS D 100 " --> pdb=" O GLY D 96 " (cutoff:3.500A) Processing helix chain 'D' and resid 116 through 138 Processing helix chain 'D' and resid 143 through 153 removed outlier: 4.368A pdb=" N ASP D 153 " --> pdb=" O GLU D 149 " (cutoff:3.500A) Processing helix chain 'D' and resid 158 through 179 Processing helix chain 'D' and resid 179 through 192 removed outlier: 3.575A pdb=" N ILE D 183 " --> pdb=" O ASP D 179 " (cutoff:3.500A) Processing helix chain 'D' and resid 242 through 251 removed outlier: 3.596A pdb=" N TYR D 251 " --> pdb=" O ILE D 247 " (cutoff:3.500A) Processing helix chain 'D' and resid 255 through 264 Processing helix chain 'D' and resid 429 through 454 Proline residue: D 436 - end of helix Processing helix chain 'D' and resid 472 through 484 removed outlier: 3.552A pdb=" N VAL D 482 " --> pdb=" O TYR D 478 " (cutoff:3.500A) Processing helix chain 'D' and resid 492 through 494 No H-bonds generated for 'chain 'D' and resid 492 through 494' Processing helix chain 'D' and resid 495 through 500 removed outlier: 3.630A pdb=" N SER D 499 " --> pdb=" O THR D 495 " (cutoff:3.500A) Processing helix chain 'D' and resid 504 through 509 removed outlier: 3.589A pdb=" N ASN D 509 " --> pdb=" O ALA D 506 " (cutoff:3.500A) Processing helix chain 'D' and resid 518 through 541 removed outlier: 4.130A pdb=" N TYR D 522 " --> pdb=" O ASN D 518 " (cutoff:3.500A) Processing helix chain 'D' and resid 565 through 571 removed outlier: 3.808A pdb=" N ILE D 570 " --> pdb=" O GLN D 566 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N THR D 571 " --> pdb=" O SER D 567 " (cutoff:3.500A) Processing helix chain 'D' and resid 571 through 598 removed outlier: 3.617A pdb=" N PHE D 575 " --> pdb=" O THR D 571 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ILE D 577 " --> pdb=" O TRP D 573 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N LYS D 598 " --> pdb=" O LYS D 594 " (cutoff:3.500A) Processing helix chain 'D' and resid 599 through 600 No H-bonds generated for 'chain 'D' and resid 599 through 600' Processing helix chain 'D' and resid 601 through 602 No H-bonds generated for 'chain 'D' and resid 601 through 602' Processing helix chain 'D' and resid 603 through 608 Processing helix chain 'D' and resid 614 through 618 Processing helix chain 'D' and resid 624 through 628 Processing helix chain 'D' and resid 635 through 654 Processing helix chain 'D' and resid 659 through 668 removed outlier: 3.817A pdb=" N THR D 664 " --> pdb=" O PHE D 660 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LYS D 665 " --> pdb=" O SER D 661 " (cutoff:3.500A) Processing helix chain 'D' and resid 673 through 738 removed outlier: 3.787A pdb=" N ALA D 714 " --> pdb=" O GLN D 710 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLU D 715 " --> pdb=" O GLN D 711 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ALA D 734 " --> pdb=" O LYS D 730 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILE D 736 " --> pdb=" O ILE D 732 " (cutoff:3.500A) Processing helix chain 'E' and resid 11 through 18 removed outlier: 4.043A pdb=" N ARG E 16 " --> pdb=" O VAL E 12 " (cutoff:3.500A) Processing helix chain 'E' and resid 27 through 43 Processing helix chain 'E' and resid 147 through 170 Processing helix chain 'E' and resid 173 through 197 removed outlier: 3.870A pdb=" N GLY E 189 " --> pdb=" O ALA E 185 " (cutoff:3.500A) Processing helix chain 'E' and resid 199 through 211 removed outlier: 3.907A pdb=" N ALA E 205 " --> pdb=" O SER E 201 " (cutoff:3.500A) Processing helix chain 'F' and resid 2 through 15 removed outlier: 3.711A pdb=" N LEU F 6 " --> pdb=" O THR F 2 " (cutoff:3.500A) Processing helix chain 'F' and resid 24 through 45 removed outlier: 3.567A pdb=" N SER F 37 " --> pdb=" O VAL F 33 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N SER F 45 " --> pdb=" O LYS F 41 " (cutoff:3.500A) Processing helix chain 'F' and resid 52 through 56 removed outlier: 3.542A pdb=" N ASP F 55 " --> pdb=" O PRO F 52 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N TYR F 56 " --> pdb=" O ASP F 53 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 52 through 56' Processing helix chain 'F' and resid 72 through 76 removed outlier: 3.977A pdb=" N GLU F 75 " --> pdb=" O GLU F 72 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N GLY F 76 " --> pdb=" O PRO F 73 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 72 through 76' Processing helix chain 'F' and resid 111 through 116 removed outlier: 3.944A pdb=" N ARG F 116 " --> pdb=" O ARG F 112 " (cutoff:3.500A) Processing helix chain 'F' and resid 144 through 150 Processing helix chain 'F' and resid 163 through 168 Processing helix chain 'F' and resid 179 through 183 Processing helix chain 'F' and resid 191 through 208 removed outlier: 4.297A pdb=" N GLY F 205 " --> pdb=" O LYS F 201 " (cutoff:3.500A) Proline residue: F 206 - end of helix Processing helix chain 'G' and resid 491 through 496 removed outlier: 3.540A pdb=" N GLU G 496 " --> pdb=" O ASP G 492 " (cutoff:3.500A) Processing helix chain 'G' and resid 497 through 499 No H-bonds generated for 'chain 'G' and resid 497 through 499' Processing helix chain 'G' and resid 504 through 512 removed outlier: 3.773A pdb=" N SER G 510 " --> pdb=" O LYS G 506 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLN G 512 " --> pdb=" O ALA G 508 " (cutoff:3.500A) Processing helix chain 'G' and resid 521 through 552 removed outlier: 3.587A pdb=" N GLU G 533 " --> pdb=" O GLN G 529 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLU G 551 " --> pdb=" O GLU G 547 " (cutoff:3.500A) Processing helix chain 'H' and resid 219 through 236 Processing helix chain 'I' and resid 13 through 17 removed outlier: 3.521A pdb=" N LYS I 17 " --> pdb=" O PHE I 14 " (cutoff:3.500A) Processing helix chain 'I' and resid 18 through 32 Processing helix chain 'I' and resid 43 through 55 removed outlier: 3.512A pdb=" N LEU I 54 " --> pdb=" O ASN I 50 " (cutoff:3.500A) Processing helix chain 'I' and resid 87 through 101 removed outlier: 3.529A pdb=" N LEU I 91 " --> pdb=" O MET I 87 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N LEU I 94 " --> pdb=" O LYS I 90 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS I 100 " --> pdb=" O GLY I 96 " (cutoff:3.500A) Processing helix chain 'I' and resid 116 through 138 Processing helix chain 'I' and resid 143 through 153 removed outlier: 4.368A pdb=" N ASP I 153 " --> pdb=" O GLU I 149 " (cutoff:3.500A) Processing helix chain 'I' and resid 158 through 179 Processing helix chain 'I' and resid 179 through 192 removed outlier: 3.575A pdb=" N ILE I 183 " --> pdb=" O ASP I 179 " (cutoff:3.500A) Processing helix chain 'I' and resid 242 through 251 removed outlier: 3.596A pdb=" N TYR I 251 " --> pdb=" O ILE I 247 " (cutoff:3.500A) Processing helix chain 'I' and resid 255 through 264 Processing helix chain 'I' and resid 429 through 454 Proline residue: I 436 - end of helix Processing helix chain 'I' and resid 472 through 484 removed outlier: 3.552A pdb=" N VAL I 482 " --> pdb=" O TYR I 478 " (cutoff:3.500A) Processing helix chain 'I' and resid 492 through 494 No H-bonds generated for 'chain 'I' and resid 492 through 494' Processing helix chain 'I' and resid 495 through 500 removed outlier: 3.630A pdb=" N SER I 499 " --> pdb=" O THR I 495 " (cutoff:3.500A) Processing helix chain 'I' and resid 504 through 509 removed outlier: 3.589A pdb=" N ASN I 509 " --> pdb=" O ALA I 506 " (cutoff:3.500A) Processing helix chain 'I' and resid 518 through 541 removed outlier: 4.130A pdb=" N TYR I 522 " --> pdb=" O ASN I 518 " (cutoff:3.500A) Processing helix chain 'I' and resid 565 through 571 removed outlier: 3.807A pdb=" N ILE I 570 " --> pdb=" O GLN I 566 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N THR I 571 " --> pdb=" O SER I 567 " (cutoff:3.500A) Processing helix chain 'I' and resid 571 through 598 removed outlier: 3.617A pdb=" N PHE I 575 " --> pdb=" O THR I 571 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ILE I 577 " --> pdb=" O TRP I 573 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N LYS I 598 " --> pdb=" O LYS I 594 " (cutoff:3.500A) Processing helix chain 'I' and resid 599 through 600 No H-bonds generated for 'chain 'I' and resid 599 through 600' Processing helix chain 'I' and resid 601 through 602 No H-bonds generated for 'chain 'I' and resid 601 through 602' Processing helix chain 'I' and resid 603 through 608 Processing helix chain 'I' and resid 614 through 618 Processing helix chain 'I' and resid 624 through 628 Processing helix chain 'I' and resid 635 through 654 Processing helix chain 'I' and resid 659 through 668 removed outlier: 3.817A pdb=" N THR I 664 " --> pdb=" O PHE I 660 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LYS I 665 " --> pdb=" O SER I 661 " (cutoff:3.500A) Processing helix chain 'I' and resid 673 through 738 removed outlier: 3.787A pdb=" N ALA I 714 " --> pdb=" O GLN I 710 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLU I 715 " --> pdb=" O GLN I 711 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ALA I 734 " --> pdb=" O LYS I 730 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILE I 736 " --> pdb=" O ILE I 732 " (cutoff:3.500A) Processing helix chain 'J' and resid 11 through 18 removed outlier: 4.043A pdb=" N ARG J 16 " --> pdb=" O VAL J 12 " (cutoff:3.500A) Processing helix chain 'J' and resid 27 through 43 Processing helix chain 'J' and resid 147 through 170 Processing helix chain 'J' and resid 173 through 197 removed outlier: 3.870A pdb=" N GLY J 189 " --> pdb=" O ALA J 185 " (cutoff:3.500A) Processing helix chain 'J' and resid 199 through 211 removed outlier: 3.907A pdb=" N ALA J 205 " --> pdb=" O SER J 201 " (cutoff:3.500A) Processing helix chain 'K' and resid 2 through 15 removed outlier: 3.712A pdb=" N LEU K 6 " --> pdb=" O THR K 2 " (cutoff:3.500A) Processing helix chain 'K' and resid 24 through 45 removed outlier: 3.567A pdb=" N SER K 37 " --> pdb=" O VAL K 33 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N SER K 45 " --> pdb=" O LYS K 41 " (cutoff:3.500A) Processing helix chain 'K' and resid 52 through 56 removed outlier: 3.541A pdb=" N ASP K 55 " --> pdb=" O PRO K 52 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N TYR K 56 " --> pdb=" O ASP K 53 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 52 through 56' Processing helix chain 'K' and resid 72 through 76 removed outlier: 3.978A pdb=" N GLU K 75 " --> pdb=" O GLU K 72 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N GLY K 76 " --> pdb=" O PRO K 73 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 72 through 76' Processing helix chain 'K' and resid 111 through 116 removed outlier: 3.945A pdb=" N ARG K 116 " --> pdb=" O ARG K 112 " (cutoff:3.500A) Processing helix chain 'K' and resid 144 through 150 Processing helix chain 'K' and resid 163 through 168 Processing helix chain 'K' and resid 179 through 183 Processing helix chain 'K' and resid 191 through 208 removed outlier: 4.297A pdb=" N GLY K 205 " --> pdb=" O LYS K 201 " (cutoff:3.500A) Proline residue: K 206 - end of helix Processing helix chain 'L' and resid 491 through 496 removed outlier: 3.540A pdb=" N GLU L 496 " --> pdb=" O ASP L 492 " (cutoff:3.500A) Processing helix chain 'L' and resid 497 through 499 No H-bonds generated for 'chain 'L' and resid 497 through 499' Processing helix chain 'L' and resid 504 through 512 removed outlier: 3.773A pdb=" N SER L 510 " --> pdb=" O LYS L 506 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLN L 512 " --> pdb=" O ALA L 508 " (cutoff:3.500A) Processing helix chain 'L' and resid 521 through 552 removed outlier: 3.587A pdb=" N GLU L 533 " --> pdb=" O GLN L 529 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLU L 551 " --> pdb=" O GLU L 547 " (cutoff:3.500A) Processing helix chain 'O' and resid 219 through 236 Processing helix chain 'P' and resid 13 through 17 removed outlier: 3.521A pdb=" N LYS P 17 " --> pdb=" O PHE P 14 " (cutoff:3.500A) Processing helix chain 'P' and resid 18 through 32 Processing helix chain 'P' and resid 43 through 55 removed outlier: 3.513A pdb=" N LEU P 54 " --> pdb=" O ASN P 50 " (cutoff:3.500A) Processing helix chain 'P' and resid 87 through 101 removed outlier: 3.529A pdb=" N LEU P 91 " --> pdb=" O MET P 87 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N LEU P 94 " --> pdb=" O LYS P 90 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS P 100 " --> pdb=" O GLY P 96 " (cutoff:3.500A) Processing helix chain 'P' and resid 116 through 138 Processing helix chain 'P' and resid 143 through 153 removed outlier: 4.368A pdb=" N ASP P 153 " --> pdb=" O GLU P 149 " (cutoff:3.500A) Processing helix chain 'P' and resid 158 through 179 Processing helix chain 'P' and resid 179 through 192 removed outlier: 3.575A pdb=" N ILE P 183 " --> pdb=" O ASP P 179 " (cutoff:3.500A) Processing helix chain 'P' and resid 242 through 251 removed outlier: 3.596A pdb=" N TYR P 251 " --> pdb=" O ILE P 247 " (cutoff:3.500A) Processing helix chain 'P' and resid 255 through 264 Processing helix chain 'P' and resid 429 through 454 Proline residue: P 436 - end of helix Processing helix chain 'P' and resid 472 through 484 removed outlier: 3.552A pdb=" N VAL P 482 " --> pdb=" O TYR P 478 " (cutoff:3.500A) Processing helix chain 'P' and resid 492 through 494 No H-bonds generated for 'chain 'P' and resid 492 through 494' Processing helix chain 'P' and resid 495 through 500 removed outlier: 3.630A pdb=" N SER P 499 " --> pdb=" O THR P 495 " (cutoff:3.500A) Processing helix chain 'P' and resid 504 through 509 removed outlier: 3.589A pdb=" N ASN P 509 " --> pdb=" O ALA P 506 " (cutoff:3.500A) Processing helix chain 'P' and resid 518 through 541 removed outlier: 4.130A pdb=" N TYR P 522 " --> pdb=" O ASN P 518 " (cutoff:3.500A) Processing helix chain 'P' and resid 565 through 571 removed outlier: 3.808A pdb=" N ILE P 570 " --> pdb=" O GLN P 566 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N THR P 571 " --> pdb=" O SER P 567 " (cutoff:3.500A) Processing helix chain 'P' and resid 571 through 598 removed outlier: 3.617A pdb=" N PHE P 575 " --> pdb=" O THR P 571 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ILE P 577 " --> pdb=" O TRP P 573 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N LYS P 598 " --> pdb=" O LYS P 594 " (cutoff:3.500A) Processing helix chain 'P' and resid 599 through 600 No H-bonds generated for 'chain 'P' and resid 599 through 600' Processing helix chain 'P' and resid 601 through 602 No H-bonds generated for 'chain 'P' and resid 601 through 602' Processing helix chain 'P' and resid 603 through 608 Processing helix chain 'P' and resid 614 through 618 Processing helix chain 'P' and resid 624 through 628 Processing helix chain 'P' and resid 635 through 654 Processing helix chain 'P' and resid 659 through 668 removed outlier: 3.817A pdb=" N THR P 664 " --> pdb=" O PHE P 660 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LYS P 665 " --> pdb=" O SER P 661 " (cutoff:3.500A) Processing helix chain 'P' and resid 673 through 738 removed outlier: 3.787A pdb=" N ALA P 714 " --> pdb=" O GLN P 710 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLU P 715 " --> pdb=" O GLN P 711 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ALA P 734 " --> pdb=" O LYS P 730 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILE P 736 " --> pdb=" O ILE P 732 " (cutoff:3.500A) Processing helix chain 'Q' and resid 11 through 18 removed outlier: 4.042A pdb=" N ARG Q 16 " --> pdb=" O VAL Q 12 " (cutoff:3.500A) Processing helix chain 'Q' and resid 27 through 43 Processing helix chain 'Q' and resid 147 through 170 Processing helix chain 'Q' and resid 173 through 197 removed outlier: 3.870A pdb=" N GLY Q 189 " --> pdb=" O ALA Q 185 " (cutoff:3.500A) Processing helix chain 'Q' and resid 199 through 211 removed outlier: 3.907A pdb=" N ALA Q 205 " --> pdb=" O SER Q 201 " (cutoff:3.500A) Processing helix chain 'R' and resid 2 through 15 removed outlier: 3.712A pdb=" N LEU R 6 " --> pdb=" O THR R 2 " (cutoff:3.500A) Processing helix chain 'R' and resid 24 through 45 removed outlier: 3.567A pdb=" N SER R 37 " --> pdb=" O VAL R 33 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N SER R 45 " --> pdb=" O LYS R 41 " (cutoff:3.500A) Processing helix chain 'R' and resid 52 through 56 removed outlier: 3.542A pdb=" N ASP R 55 " --> pdb=" O PRO R 52 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N TYR R 56 " --> pdb=" O ASP R 53 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 52 through 56' Processing helix chain 'R' and resid 72 through 76 removed outlier: 3.977A pdb=" N GLU R 75 " --> pdb=" O GLU R 72 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N GLY R 76 " --> pdb=" O PRO R 73 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 72 through 76' Processing helix chain 'R' and resid 111 through 116 removed outlier: 3.944A pdb=" N ARG R 116 " --> pdb=" O ARG R 112 " (cutoff:3.500A) Processing helix chain 'R' and resid 144 through 150 Processing helix chain 'R' and resid 163 through 168 Processing helix chain 'R' and resid 179 through 183 Processing helix chain 'R' and resid 191 through 208 removed outlier: 4.297A pdb=" N GLY R 205 " --> pdb=" O LYS R 201 " (cutoff:3.500A) Proline residue: R 206 - end of helix Processing helix chain 'S' and resid 491 through 496 removed outlier: 3.540A pdb=" N GLU S 496 " --> pdb=" O ASP S 492 " (cutoff:3.500A) Processing helix chain 'S' and resid 497 through 499 No H-bonds generated for 'chain 'S' and resid 497 through 499' Processing helix chain 'S' and resid 504 through 512 removed outlier: 3.773A pdb=" N SER S 510 " --> pdb=" O LYS S 506 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLN S 512 " --> pdb=" O ALA S 508 " (cutoff:3.500A) Processing helix chain 'S' and resid 521 through 552 removed outlier: 3.586A pdb=" N GLU S 533 " --> pdb=" O GLN S 529 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLU S 551 " --> pdb=" O GLU S 547 " (cutoff:3.500A) Processing helix chain 'T' and resid 219 through 236 Processing helix chain 'U' and resid 13 through 17 removed outlier: 3.521A pdb=" N LYS U 17 " --> pdb=" O PHE U 14 " (cutoff:3.500A) Processing helix chain 'U' and resid 18 through 32 Processing helix chain 'U' and resid 43 through 55 removed outlier: 3.513A pdb=" N LEU U 54 " --> pdb=" O ASN U 50 " (cutoff:3.500A) Processing helix chain 'U' and resid 87 through 101 removed outlier: 3.529A pdb=" N LEU U 91 " --> pdb=" O MET U 87 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N LEU U 94 " --> pdb=" O LYS U 90 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS U 100 " --> pdb=" O GLY U 96 " (cutoff:3.500A) Processing helix chain 'U' and resid 116 through 138 Processing helix chain 'U' and resid 143 through 153 removed outlier: 4.368A pdb=" N ASP U 153 " --> pdb=" O GLU U 149 " (cutoff:3.500A) Processing helix chain 'U' and resid 158 through 179 Processing helix chain 'U' and resid 179 through 192 removed outlier: 3.575A pdb=" N ILE U 183 " --> pdb=" O ASP U 179 " (cutoff:3.500A) Processing helix chain 'U' and resid 242 through 251 removed outlier: 3.596A pdb=" N TYR U 251 " --> pdb=" O ILE U 247 " (cutoff:3.500A) Processing helix chain 'U' and resid 255 through 264 Processing helix chain 'U' and resid 429 through 454 Proline residue: U 436 - end of helix Processing helix chain 'U' and resid 472 through 484 removed outlier: 3.552A pdb=" N VAL U 482 " --> pdb=" O TYR U 478 " (cutoff:3.500A) Processing helix chain 'U' and resid 492 through 494 No H-bonds generated for 'chain 'U' and resid 492 through 494' Processing helix chain 'U' and resid 495 through 500 removed outlier: 3.629A pdb=" N SER U 499 " --> pdb=" O THR U 495 " (cutoff:3.500A) Processing helix chain 'U' and resid 504 through 509 removed outlier: 3.588A pdb=" N ASN U 509 " --> pdb=" O ALA U 506 " (cutoff:3.500A) Processing helix chain 'U' and resid 518 through 541 removed outlier: 4.129A pdb=" N TYR U 522 " --> pdb=" O ASN U 518 " (cutoff:3.500A) Processing helix chain 'U' and resid 565 through 571 removed outlier: 3.807A pdb=" N ILE U 570 " --> pdb=" O GLN U 566 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N THR U 571 " --> pdb=" O SER U 567 " (cutoff:3.500A) Processing helix chain 'U' and resid 571 through 598 removed outlier: 3.618A pdb=" N PHE U 575 " --> pdb=" O THR U 571 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ILE U 577 " --> pdb=" O TRP U 573 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N LYS U 598 " --> pdb=" O LYS U 594 " (cutoff:3.500A) Processing helix chain 'U' and resid 599 through 600 No H-bonds generated for 'chain 'U' and resid 599 through 600' Processing helix chain 'U' and resid 601 through 602 No H-bonds generated for 'chain 'U' and resid 601 through 602' Processing helix chain 'U' and resid 603 through 608 Processing helix chain 'U' and resid 614 through 618 Processing helix chain 'U' and resid 624 through 628 Processing helix chain 'U' and resid 635 through 654 Processing helix chain 'U' and resid 659 through 668 removed outlier: 3.817A pdb=" N THR U 664 " --> pdb=" O PHE U 660 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LYS U 665 " --> pdb=" O SER U 661 " (cutoff:3.500A) Processing helix chain 'U' and resid 673 through 738 removed outlier: 3.787A pdb=" N ALA U 714 " --> pdb=" O GLN U 710 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLU U 715 " --> pdb=" O GLN U 711 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ALA U 734 " --> pdb=" O LYS U 730 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILE U 736 " --> pdb=" O ILE U 732 " (cutoff:3.500A) Processing helix chain 'V' and resid 11 through 18 removed outlier: 4.043A pdb=" N ARG V 16 " --> pdb=" O VAL V 12 " (cutoff:3.500A) Processing helix chain 'V' and resid 27 through 43 Processing helix chain 'V' and resid 147 through 170 Processing helix chain 'V' and resid 173 through 197 removed outlier: 3.870A pdb=" N GLY V 189 " --> pdb=" O ALA V 185 " (cutoff:3.500A) Processing helix chain 'V' and resid 199 through 211 removed outlier: 3.907A pdb=" N ALA V 205 " --> pdb=" O SER V 201 " (cutoff:3.500A) Processing helix chain 'W' and resid 2 through 15 removed outlier: 3.711A pdb=" N LEU W 6 " --> pdb=" O THR W 2 " (cutoff:3.500A) Processing helix chain 'W' and resid 24 through 45 removed outlier: 3.566A pdb=" N SER W 37 " --> pdb=" O VAL W 33 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N SER W 45 " --> pdb=" O LYS W 41 " (cutoff:3.500A) Processing helix chain 'W' and resid 52 through 56 removed outlier: 3.542A pdb=" N ASP W 55 " --> pdb=" O PRO W 52 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N TYR W 56 " --> pdb=" O ASP W 53 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 52 through 56' Processing helix chain 'W' and resid 72 through 76 removed outlier: 3.978A pdb=" N GLU W 75 " --> pdb=" O GLU W 72 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N GLY W 76 " --> pdb=" O PRO W 73 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 72 through 76' Processing helix chain 'W' and resid 111 through 116 removed outlier: 3.944A pdb=" N ARG W 116 " --> pdb=" O ARG W 112 " (cutoff:3.500A) Processing helix chain 'W' and resid 144 through 150 Processing helix chain 'W' and resid 163 through 168 Processing helix chain 'W' and resid 179 through 183 Processing helix chain 'W' and resid 191 through 208 removed outlier: 4.297A pdb=" N GLY W 205 " --> pdb=" O LYS W 201 " (cutoff:3.500A) Proline residue: W 206 - end of helix Processing helix chain 'X' and resid 491 through 496 removed outlier: 3.539A pdb=" N GLU X 496 " --> pdb=" O ASP X 492 " (cutoff:3.500A) Processing helix chain 'X' and resid 497 through 499 No H-bonds generated for 'chain 'X' and resid 497 through 499' Processing helix chain 'X' and resid 504 through 512 removed outlier: 3.773A pdb=" N SER X 510 " --> pdb=" O LYS X 506 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLN X 512 " --> pdb=" O ALA X 508 " (cutoff:3.500A) Processing helix chain 'X' and resid 521 through 552 removed outlier: 3.586A pdb=" N GLU X 533 " --> pdb=" O GLN X 529 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLU X 551 " --> pdb=" O GLU X 547 " (cutoff:3.500A) Processing helix chain 'Y' and resid 219 through 236 Processing helix chain 'Z' and resid 13 through 17 removed outlier: 3.521A pdb=" N LYS Z 17 " --> pdb=" O PHE Z 14 " (cutoff:3.500A) Processing helix chain 'Z' and resid 18 through 32 Processing helix chain 'Z' and resid 43 through 55 removed outlier: 3.512A pdb=" N LEU Z 54 " --> pdb=" O ASN Z 50 " (cutoff:3.500A) Processing helix chain 'Z' and resid 87 through 101 removed outlier: 3.529A pdb=" N LEU Z 91 " --> pdb=" O MET Z 87 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N LEU Z 94 " --> pdb=" O LYS Z 90 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS Z 100 " --> pdb=" O GLY Z 96 " (cutoff:3.500A) Processing helix chain 'Z' and resid 116 through 138 Processing helix chain 'Z' and resid 143 through 153 removed outlier: 4.369A pdb=" N ASP Z 153 " --> pdb=" O GLU Z 149 " (cutoff:3.500A) Processing helix chain 'Z' and resid 158 through 179 Processing helix chain 'Z' and resid 179 through 192 removed outlier: 3.575A pdb=" N ILE Z 183 " --> pdb=" O ASP Z 179 " (cutoff:3.500A) Processing helix chain 'Z' and resid 242 through 251 removed outlier: 3.596A pdb=" N TYR Z 251 " --> pdb=" O ILE Z 247 " (cutoff:3.500A) Processing helix chain 'Z' and resid 255 through 264 Processing helix chain 'Z' and resid 429 through 454 Proline residue: Z 436 - end of helix Processing helix chain 'Z' and resid 472 through 484 removed outlier: 3.552A pdb=" N VAL Z 482 " --> pdb=" O TYR Z 478 " (cutoff:3.500A) Processing helix chain 'Z' and resid 492 through 494 No H-bonds generated for 'chain 'Z' and resid 492 through 494' Processing helix chain 'Z' and resid 495 through 500 removed outlier: 3.630A pdb=" N SER Z 499 " --> pdb=" O THR Z 495 " (cutoff:3.500A) Processing helix chain 'Z' and resid 504 through 509 removed outlier: 3.588A pdb=" N ASN Z 509 " --> pdb=" O ALA Z 506 " (cutoff:3.500A) Processing helix chain 'Z' and resid 518 through 541 removed outlier: 4.129A pdb=" N TYR Z 522 " --> pdb=" O ASN Z 518 " (cutoff:3.500A) Processing helix chain 'Z' and resid 565 through 571 removed outlier: 3.807A pdb=" N ILE Z 570 " --> pdb=" O GLN Z 566 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N THR Z 571 " --> pdb=" O SER Z 567 " (cutoff:3.500A) Processing helix chain 'Z' and resid 571 through 598 removed outlier: 3.618A pdb=" N PHE Z 575 " --> pdb=" O THR Z 571 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ILE Z 577 " --> pdb=" O TRP Z 573 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N LYS Z 598 " --> pdb=" O LYS Z 594 " (cutoff:3.500A) Processing helix chain 'Z' and resid 599 through 600 No H-bonds generated for 'chain 'Z' and resid 599 through 600' Processing helix chain 'Z' and resid 601 through 602 No H-bonds generated for 'chain 'Z' and resid 601 through 602' Processing helix chain 'Z' and resid 603 through 608 Processing helix chain 'Z' and resid 614 through 618 Processing helix chain 'Z' and resid 624 through 628 Processing helix chain 'Z' and resid 635 through 654 Processing helix chain 'Z' and resid 659 through 668 removed outlier: 3.818A pdb=" N THR Z 664 " --> pdb=" O PHE Z 660 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LYS Z 665 " --> pdb=" O SER Z 661 " (cutoff:3.500A) Processing helix chain 'Z' and resid 673 through 738 removed outlier: 3.788A pdb=" N ALA Z 714 " --> pdb=" O GLN Z 710 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLU Z 715 " --> pdb=" O GLN Z 711 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ALA Z 734 " --> pdb=" O LYS Z 730 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILE Z 736 " --> pdb=" O ILE Z 732 " (cutoff:3.500A) Processing helix chain '0' and resid 11 through 18 removed outlier: 4.043A pdb=" N ARG 0 16 " --> pdb=" O VAL 0 12 " (cutoff:3.500A) Processing helix chain '0' and resid 27 through 43 Processing helix chain '0' and resid 147 through 170 Processing helix chain '0' and resid 173 through 197 removed outlier: 3.870A pdb=" N GLY 0 189 " --> pdb=" O ALA 0 185 " (cutoff:3.500A) Processing helix chain '0' and resid 199 through 211 removed outlier: 3.907A pdb=" N ALA 0 205 " --> pdb=" O SER 0 201 " (cutoff:3.500A) Processing helix chain '1' and resid 2 through 15 removed outlier: 3.712A pdb=" N LEU 1 6 " --> pdb=" O THR 1 2 " (cutoff:3.500A) Processing helix chain '1' and resid 24 through 45 removed outlier: 3.567A pdb=" N SER 1 37 " --> pdb=" O VAL 1 33 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N SER 1 45 " --> pdb=" O LYS 1 41 " (cutoff:3.500A) Processing helix chain '1' and resid 52 through 56 removed outlier: 3.542A pdb=" N ASP 1 55 " --> pdb=" O PRO 1 52 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N TYR 1 56 " --> pdb=" O ASP 1 53 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 52 through 56' Processing helix chain '1' and resid 72 through 76 removed outlier: 3.978A pdb=" N GLU 1 75 " --> pdb=" O GLU 1 72 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N GLY 1 76 " --> pdb=" O PRO 1 73 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 72 through 76' Processing helix chain '1' and resid 111 through 116 removed outlier: 3.944A pdb=" N ARG 1 116 " --> pdb=" O ARG 1 112 " (cutoff:3.500A) Processing helix chain '1' and resid 144 through 150 Processing helix chain '1' and resid 163 through 168 Processing helix chain '1' and resid 179 through 183 Processing helix chain '1' and resid 191 through 208 removed outlier: 4.297A pdb=" N GLY 1 205 " --> pdb=" O LYS 1 201 " (cutoff:3.500A) Proline residue: 1 206 - end of helix Processing helix chain '2' and resid 491 through 496 removed outlier: 3.540A pdb=" N GLU 2 496 " --> pdb=" O ASP 2 492 " (cutoff:3.500A) Processing helix chain '2' and resid 497 through 499 No H-bonds generated for 'chain '2' and resid 497 through 499' Processing helix chain '2' and resid 504 through 512 removed outlier: 3.773A pdb=" N SER 2 510 " --> pdb=" O LYS 2 506 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLN 2 512 " --> pdb=" O ALA 2 508 " (cutoff:3.500A) Processing helix chain '2' and resid 521 through 552 removed outlier: 3.586A pdb=" N GLU 2 533 " --> pdb=" O GLN 2 529 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLU 2 551 " --> pdb=" O GLU 2 547 " (cutoff:3.500A) Processing helix chain '3' and resid 219 through 236 Processing helix chain '4' and resid 13 through 17 removed outlier: 3.521A pdb=" N LYS 4 17 " --> pdb=" O PHE 4 14 " (cutoff:3.500A) Processing helix chain '4' and resid 18 through 32 Processing helix chain '4' and resid 43 through 55 removed outlier: 3.513A pdb=" N LEU 4 54 " --> pdb=" O ASN 4 50 " (cutoff:3.500A) Processing helix chain '4' and resid 87 through 101 removed outlier: 3.529A pdb=" N LEU 4 91 " --> pdb=" O MET 4 87 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N LEU 4 94 " --> pdb=" O LYS 4 90 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS 4 100 " --> pdb=" O GLY 4 96 " (cutoff:3.500A) Processing helix chain '4' and resid 116 through 138 Processing helix chain '4' and resid 143 through 153 removed outlier: 4.368A pdb=" N ASP 4 153 " --> pdb=" O GLU 4 149 " (cutoff:3.500A) Processing helix chain '4' and resid 158 through 179 Processing helix chain '4' and resid 179 through 192 removed outlier: 3.575A pdb=" N ILE 4 183 " --> pdb=" O ASP 4 179 " (cutoff:3.500A) Processing helix chain '4' and resid 242 through 251 removed outlier: 3.596A pdb=" N TYR 4 251 " --> pdb=" O ILE 4 247 " (cutoff:3.500A) Processing helix chain '4' and resid 255 through 264 Processing helix chain '4' and resid 429 through 454 Proline residue: 4 436 - end of helix Processing helix chain '4' and resid 472 through 484 removed outlier: 3.552A pdb=" N VAL 4 482 " --> pdb=" O TYR 4 478 " (cutoff:3.500A) Processing helix chain '4' and resid 492 through 494 No H-bonds generated for 'chain '4' and resid 492 through 494' Processing helix chain '4' and resid 495 through 500 removed outlier: 3.630A pdb=" N SER 4 499 " --> pdb=" O THR 4 495 " (cutoff:3.500A) Processing helix chain '4' and resid 504 through 509 removed outlier: 3.589A pdb=" N ASN 4 509 " --> pdb=" O ALA 4 506 " (cutoff:3.500A) Processing helix chain '4' and resid 518 through 541 removed outlier: 4.130A pdb=" N TYR 4 522 " --> pdb=" O ASN 4 518 " (cutoff:3.500A) Processing helix chain '4' and resid 565 through 571 removed outlier: 3.808A pdb=" N ILE 4 570 " --> pdb=" O GLN 4 566 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N THR 4 571 " --> pdb=" O SER 4 567 " (cutoff:3.500A) Processing helix chain '4' and resid 571 through 598 removed outlier: 3.617A pdb=" N PHE 4 575 " --> pdb=" O THR 4 571 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ILE 4 577 " --> pdb=" O TRP 4 573 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N LYS 4 598 " --> pdb=" O LYS 4 594 " (cutoff:3.500A) Processing helix chain '4' and resid 599 through 600 No H-bonds generated for 'chain '4' and resid 599 through 600' Processing helix chain '4' and resid 601 through 602 No H-bonds generated for 'chain '4' and resid 601 through 602' Processing helix chain '4' and resid 603 through 608 Processing helix chain '4' and resid 614 through 618 Processing helix chain '4' and resid 624 through 628 Processing helix chain '4' and resid 635 through 654 Processing helix chain '4' and resid 659 through 668 removed outlier: 3.817A pdb=" N THR 4 664 " --> pdb=" O PHE 4 660 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LYS 4 665 " --> pdb=" O SER 4 661 " (cutoff:3.500A) Processing helix chain '4' and resid 673 through 738 removed outlier: 3.787A pdb=" N ALA 4 714 " --> pdb=" O GLN 4 710 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLU 4 715 " --> pdb=" O GLN 4 711 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ALA 4 734 " --> pdb=" O LYS 4 730 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILE 4 736 " --> pdb=" O ILE 4 732 " (cutoff:3.500A) Processing helix chain '5' and resid 11 through 18 removed outlier: 4.042A pdb=" N ARG 5 16 " --> pdb=" O VAL 5 12 " (cutoff:3.500A) Processing helix chain '5' and resid 27 through 43 Processing helix chain '5' and resid 147 through 170 Processing helix chain '5' and resid 173 through 197 removed outlier: 3.870A pdb=" N GLY 5 189 " --> pdb=" O ALA 5 185 " (cutoff:3.500A) Processing helix chain '5' and resid 199 through 211 removed outlier: 3.907A pdb=" N ALA 5 205 " --> pdb=" O SER 5 201 " (cutoff:3.500A) Processing helix chain '6' and resid 2 through 15 removed outlier: 3.712A pdb=" N LEU 6 6 " --> pdb=" O THR 6 2 " (cutoff:3.500A) Processing helix chain '6' and resid 24 through 45 removed outlier: 3.567A pdb=" N SER 6 37 " --> pdb=" O VAL 6 33 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N SER 6 45 " --> pdb=" O LYS 6 41 " (cutoff:3.500A) Processing helix chain '6' and resid 52 through 56 removed outlier: 3.542A pdb=" N ASP 6 55 " --> pdb=" O PRO 6 52 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N TYR 6 56 " --> pdb=" O ASP 6 53 " (cutoff:3.500A) No H-bonds generated for 'chain '6' and resid 52 through 56' Processing helix chain '6' and resid 72 through 76 removed outlier: 3.977A pdb=" N GLU 6 75 " --> pdb=" O GLU 6 72 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N GLY 6 76 " --> pdb=" O PRO 6 73 " (cutoff:3.500A) No H-bonds generated for 'chain '6' and resid 72 through 76' Processing helix chain '6' and resid 111 through 116 removed outlier: 3.944A pdb=" N ARG 6 116 " --> pdb=" O ARG 6 112 " (cutoff:3.500A) Processing helix chain '6' and resid 144 through 150 Processing helix chain '6' and resid 163 through 168 Processing helix chain '6' and resid 179 through 183 Processing helix chain '6' and resid 191 through 208 removed outlier: 4.297A pdb=" N GLY 6 205 " --> pdb=" O LYS 6 201 " (cutoff:3.500A) Proline residue: 6 206 - end of helix Processing helix chain '7' and resid 491 through 496 removed outlier: 3.540A pdb=" N GLU 7 496 " --> pdb=" O ASP 7 492 " (cutoff:3.500A) Processing helix chain '7' and resid 497 through 499 No H-bonds generated for 'chain '7' and resid 497 through 499' Processing helix chain '7' and resid 504 through 512 removed outlier: 3.773A pdb=" N SER 7 510 " --> pdb=" O LYS 7 506 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLN 7 512 " --> pdb=" O ALA 7 508 " (cutoff:3.500A) Processing helix chain '7' and resid 521 through 552 removed outlier: 3.586A pdb=" N GLU 7 533 " --> pdb=" O GLN 7 529 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLU 7 551 " --> pdb=" O GLU 7 547 " (cutoff:3.500A) Processing helix chain '8' and resid 219 through 236 Processing helix chain '9' and resid 13 through 17 removed outlier: 3.521A pdb=" N LYS 9 17 " --> pdb=" O PHE 9 14 " (cutoff:3.500A) Processing helix chain '9' and resid 18 through 32 Processing helix chain '9' and resid 43 through 55 removed outlier: 3.513A pdb=" N LEU 9 54 " --> pdb=" O ASN 9 50 " (cutoff:3.500A) Processing helix chain '9' and resid 87 through 101 removed outlier: 3.529A pdb=" N LEU 9 91 " --> pdb=" O MET 9 87 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N LEU 9 94 " --> pdb=" O LYS 9 90 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS 9 100 " --> pdb=" O GLY 9 96 " (cutoff:3.500A) Processing helix chain '9' and resid 116 through 138 Processing helix chain '9' and resid 143 through 153 removed outlier: 4.368A pdb=" N ASP 9 153 " --> pdb=" O GLU 9 149 " (cutoff:3.500A) Processing helix chain '9' and resid 158 through 179 Processing helix chain '9' and resid 179 through 192 removed outlier: 3.576A pdb=" N ILE 9 183 " --> pdb=" O ASP 9 179 " (cutoff:3.500A) Processing helix chain '9' and resid 242 through 251 removed outlier: 3.596A pdb=" N TYR 9 251 " --> pdb=" O ILE 9 247 " (cutoff:3.500A) Processing helix chain '9' and resid 255 through 264 Processing helix chain '9' and resid 429 through 454 Proline residue: 9 436 - end of helix Processing helix chain '9' and resid 472 through 484 removed outlier: 3.552A pdb=" N VAL 9 482 " --> pdb=" O TYR 9 478 " (cutoff:3.500A) Processing helix chain '9' and resid 492 through 494 No H-bonds generated for 'chain '9' and resid 492 through 494' Processing helix chain '9' and resid 495 through 500 removed outlier: 3.630A pdb=" N SER 9 499 " --> pdb=" O THR 9 495 " (cutoff:3.500A) Processing helix chain '9' and resid 504 through 509 removed outlier: 3.588A pdb=" N ASN 9 509 " --> pdb=" O ALA 9 506 " (cutoff:3.500A) Processing helix chain '9' and resid 518 through 541 removed outlier: 4.129A pdb=" N TYR 9 522 " --> pdb=" O ASN 9 518 " (cutoff:3.500A) Processing helix chain '9' and resid 565 through 571 removed outlier: 3.807A pdb=" N ILE 9 570 " --> pdb=" O GLN 9 566 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N THR 9 571 " --> pdb=" O SER 9 567 " (cutoff:3.500A) Processing helix chain '9' and resid 571 through 598 removed outlier: 3.618A pdb=" N PHE 9 575 " --> pdb=" O THR 9 571 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ILE 9 577 " --> pdb=" O TRP 9 573 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N LYS 9 598 " --> pdb=" O LYS 9 594 " (cutoff:3.500A) Processing helix chain '9' and resid 599 through 600 No H-bonds generated for 'chain '9' and resid 599 through 600' Processing helix chain '9' and resid 601 through 602 No H-bonds generated for 'chain '9' and resid 601 through 602' Processing helix chain '9' and resid 603 through 608 Processing helix chain '9' and resid 614 through 618 Processing helix chain '9' and resid 624 through 628 Processing helix chain '9' and resid 635 through 654 Processing helix chain '9' and resid 659 through 668 removed outlier: 3.817A pdb=" N THR 9 664 " --> pdb=" O PHE 9 660 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LYS 9 665 " --> pdb=" O SER 9 661 " (cutoff:3.500A) Processing helix chain '9' and resid 673 through 738 removed outlier: 3.787A pdb=" N ALA 9 714 " --> pdb=" O GLN 9 710 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLU 9 715 " --> pdb=" O GLN 9 711 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ALA 9 734 " --> pdb=" O LYS 9 730 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILE 9 736 " --> pdb=" O ILE 9 732 " (cutoff:3.500A) Processing helix chain 'a' and resid 11 through 18 removed outlier: 4.043A pdb=" N ARG a 16 " --> pdb=" O VAL a 12 " (cutoff:3.500A) Processing helix chain 'a' and resid 27 through 43 Processing helix chain 'a' and resid 147 through 170 Processing helix chain 'a' and resid 173 through 197 removed outlier: 3.870A pdb=" N GLY a 189 " --> pdb=" O ALA a 185 " (cutoff:3.500A) Processing helix chain 'a' and resid 199 through 211 removed outlier: 3.907A pdb=" N ALA a 205 " --> pdb=" O SER a 201 " (cutoff:3.500A) Processing helix chain 'b' and resid 2 through 15 removed outlier: 3.711A pdb=" N LEU b 6 " --> pdb=" O THR b 2 " (cutoff:3.500A) Processing helix chain 'b' and resid 24 through 45 removed outlier: 3.566A pdb=" N SER b 37 " --> pdb=" O VAL b 33 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N SER b 45 " --> pdb=" O LYS b 41 " (cutoff:3.500A) Processing helix chain 'b' and resid 52 through 56 removed outlier: 3.542A pdb=" N ASP b 55 " --> pdb=" O PRO b 52 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N TYR b 56 " --> pdb=" O ASP b 53 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 52 through 56' Processing helix chain 'b' and resid 72 through 76 removed outlier: 3.978A pdb=" N GLU b 75 " --> pdb=" O GLU b 72 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N GLY b 76 " --> pdb=" O PRO b 73 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 72 through 76' Processing helix chain 'b' and resid 111 through 116 removed outlier: 3.944A pdb=" N ARG b 116 " --> pdb=" O ARG b 112 " (cutoff:3.500A) Processing helix chain 'b' and resid 144 through 150 Processing helix chain 'b' and resid 163 through 168 Processing helix chain 'b' and resid 179 through 183 Processing helix chain 'b' and resid 191 through 208 removed outlier: 4.297A pdb=" N GLY b 205 " --> pdb=" O LYS b 201 " (cutoff:3.500A) Proline residue: b 206 - end of helix Processing helix chain 'c' and resid 491 through 496 removed outlier: 3.539A pdb=" N GLU c 496 " --> pdb=" O ASP c 492 " (cutoff:3.500A) Processing helix chain 'c' and resid 497 through 499 No H-bonds generated for 'chain 'c' and resid 497 through 499' Processing helix chain 'c' and resid 504 through 512 removed outlier: 3.772A pdb=" N SER c 510 " --> pdb=" O LYS c 506 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLN c 512 " --> pdb=" O ALA c 508 " (cutoff:3.500A) Processing helix chain 'c' and resid 521 through 552 removed outlier: 3.586A pdb=" N GLU c 533 " --> pdb=" O GLN c 529 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLU c 551 " --> pdb=" O GLU c 547 " (cutoff:3.500A) Processing helix chain 'd' and resid 219 through 236 Processing helix chain 'e' and resid 13 through 17 removed outlier: 3.521A pdb=" N LYS e 17 " --> pdb=" O PHE e 14 " (cutoff:3.500A) Processing helix chain 'e' and resid 18 through 32 Processing helix chain 'e' and resid 43 through 55 removed outlier: 3.513A pdb=" N LEU e 54 " --> pdb=" O ASN e 50 " (cutoff:3.500A) Processing helix chain 'e' and resid 87 through 101 removed outlier: 3.529A pdb=" N LEU e 91 " --> pdb=" O MET e 87 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N LEU e 94 " --> pdb=" O LYS e 90 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS e 100 " --> pdb=" O GLY e 96 " (cutoff:3.500A) Processing helix chain 'e' and resid 116 through 138 Processing helix chain 'e' and resid 143 through 153 removed outlier: 4.369A pdb=" N ASP e 153 " --> pdb=" O GLU e 149 " (cutoff:3.500A) Processing helix chain 'e' and resid 158 through 179 Processing helix chain 'e' and resid 179 through 192 removed outlier: 3.576A pdb=" N ILE e 183 " --> pdb=" O ASP e 179 " (cutoff:3.500A) Processing helix chain 'e' and resid 242 through 251 removed outlier: 3.596A pdb=" N TYR e 251 " --> pdb=" O ILE e 247 " (cutoff:3.500A) Processing helix chain 'e' and resid 255 through 264 Processing helix chain 'e' and resid 429 through 454 Proline residue: e 436 - end of helix Processing helix chain 'e' and resid 472 through 484 removed outlier: 3.552A pdb=" N VAL e 482 " --> pdb=" O TYR e 478 " (cutoff:3.500A) Processing helix chain 'e' and resid 492 through 494 No H-bonds generated for 'chain 'e' and resid 492 through 494' Processing helix chain 'e' and resid 495 through 500 removed outlier: 3.630A pdb=" N SER e 499 " --> pdb=" O THR e 495 " (cutoff:3.500A) Processing helix chain 'e' and resid 504 through 509 removed outlier: 3.588A pdb=" N ASN e 509 " --> pdb=" O ALA e 506 " (cutoff:3.500A) Processing helix chain 'e' and resid 518 through 541 removed outlier: 4.129A pdb=" N TYR e 522 " --> pdb=" O ASN e 518 " (cutoff:3.500A) Processing helix chain 'e' and resid 565 through 571 removed outlier: 3.808A pdb=" N ILE e 570 " --> pdb=" O GLN e 566 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N THR e 571 " --> pdb=" O SER e 567 " (cutoff:3.500A) Processing helix chain 'e' and resid 571 through 598 removed outlier: 3.617A pdb=" N PHE e 575 " --> pdb=" O THR e 571 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ILE e 577 " --> pdb=" O TRP e 573 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N LYS e 598 " --> pdb=" O LYS e 594 " (cutoff:3.500A) Processing helix chain 'e' and resid 599 through 600 No H-bonds generated for 'chain 'e' and resid 599 through 600' Processing helix chain 'e' and resid 601 through 602 No H-bonds generated for 'chain 'e' and resid 601 through 602' Processing helix chain 'e' and resid 603 through 608 Processing helix chain 'e' and resid 614 through 618 Processing helix chain 'e' and resid 624 through 628 Processing helix chain 'e' and resid 635 through 654 Processing helix chain 'e' and resid 659 through 668 removed outlier: 3.817A pdb=" N THR e 664 " --> pdb=" O PHE e 660 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LYS e 665 " --> pdb=" O SER e 661 " (cutoff:3.500A) Processing helix chain 'e' and resid 673 through 738 removed outlier: 3.788A pdb=" N ALA e 714 " --> pdb=" O GLN e 710 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLU e 715 " --> pdb=" O GLN e 711 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ALA e 734 " --> pdb=" O LYS e 730 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILE e 736 " --> pdb=" O ILE e 732 " (cutoff:3.500A) Processing helix chain 'f' and resid 11 through 18 removed outlier: 4.043A pdb=" N ARG f 16 " --> pdb=" O VAL f 12 " (cutoff:3.500A) Processing helix chain 'f' and resid 27 through 43 Processing helix chain 'f' and resid 147 through 170 Processing helix chain 'f' and resid 173 through 197 removed outlier: 3.870A pdb=" N GLY f 189 " --> pdb=" O ALA f 185 " (cutoff:3.500A) Processing helix chain 'f' and resid 199 through 211 removed outlier: 3.907A pdb=" N ALA f 205 " --> pdb=" O SER f 201 " (cutoff:3.500A) Processing helix chain 'g' and resid 2 through 15 removed outlier: 3.712A pdb=" N LEU g 6 " --> pdb=" O THR g 2 " (cutoff:3.500A) Processing helix chain 'g' and resid 24 through 45 removed outlier: 3.567A pdb=" N SER g 37 " --> pdb=" O VAL g 33 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N SER g 45 " --> pdb=" O LYS g 41 " (cutoff:3.500A) Processing helix chain 'g' and resid 52 through 56 removed outlier: 3.542A pdb=" N ASP g 55 " --> pdb=" O PRO g 52 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N TYR g 56 " --> pdb=" O ASP g 53 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 52 through 56' Processing helix chain 'g' and resid 72 through 76 removed outlier: 3.978A pdb=" N GLU g 75 " --> pdb=" O GLU g 72 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N GLY g 76 " --> pdb=" O PRO g 73 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 72 through 76' Processing helix chain 'g' and resid 111 through 116 removed outlier: 3.944A pdb=" N ARG g 116 " --> pdb=" O ARG g 112 " (cutoff:3.500A) Processing helix chain 'g' and resid 144 through 150 Processing helix chain 'g' and resid 163 through 168 Processing helix chain 'g' and resid 179 through 183 Processing helix chain 'g' and resid 191 through 208 removed outlier: 4.297A pdb=" N GLY g 205 " --> pdb=" O LYS g 201 " (cutoff:3.500A) Proline residue: g 206 - end of helix Processing helix chain 'h' and resid 491 through 496 removed outlier: 3.539A pdb=" N GLU h 496 " --> pdb=" O ASP h 492 " (cutoff:3.500A) Processing helix chain 'h' and resid 497 through 499 No H-bonds generated for 'chain 'h' and resid 497 through 499' Processing helix chain 'h' and resid 504 through 512 removed outlier: 3.772A pdb=" N SER h 510 " --> pdb=" O LYS h 506 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLN h 512 " --> pdb=" O ALA h 508 " (cutoff:3.500A) Processing helix chain 'h' and resid 521 through 552 removed outlier: 3.586A pdb=" N GLU h 533 " --> pdb=" O GLN h 529 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLU h 551 " --> pdb=" O GLU h 547 " (cutoff:3.500A) Processing helix chain 'i' and resid 219 through 236 Processing helix chain 'j' and resid 13 through 17 removed outlier: 3.521A pdb=" N LYS j 17 " --> pdb=" O PHE j 14 " (cutoff:3.500A) Processing helix chain 'j' and resid 18 through 32 Processing helix chain 'j' and resid 43 through 55 removed outlier: 3.513A pdb=" N LEU j 54 " --> pdb=" O ASN j 50 " (cutoff:3.500A) Processing helix chain 'j' and resid 87 through 101 removed outlier: 3.529A pdb=" N LEU j 91 " --> pdb=" O MET j 87 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N LEU j 94 " --> pdb=" O LYS j 90 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS j 100 " --> pdb=" O GLY j 96 " (cutoff:3.500A) Processing helix chain 'j' and resid 116 through 138 Processing helix chain 'j' and resid 143 through 153 removed outlier: 4.368A pdb=" N ASP j 153 " --> pdb=" O GLU j 149 " (cutoff:3.500A) Processing helix chain 'j' and resid 158 through 179 Processing helix chain 'j' and resid 179 through 192 removed outlier: 3.575A pdb=" N ILE j 183 " --> pdb=" O ASP j 179 " (cutoff:3.500A) Processing helix chain 'j' and resid 242 through 251 removed outlier: 3.596A pdb=" N TYR j 251 " --> pdb=" O ILE j 247 " (cutoff:3.500A) Processing helix chain 'j' and resid 255 through 264 Processing helix chain 'j' and resid 429 through 454 Proline residue: j 436 - end of helix Processing helix chain 'j' and resid 472 through 484 removed outlier: 3.552A pdb=" N VAL j 482 " --> pdb=" O TYR j 478 " (cutoff:3.500A) Processing helix chain 'j' and resid 492 through 494 No H-bonds generated for 'chain 'j' and resid 492 through 494' Processing helix chain 'j' and resid 495 through 500 removed outlier: 3.630A pdb=" N SER j 499 " --> pdb=" O THR j 495 " (cutoff:3.500A) Processing helix chain 'j' and resid 504 through 509 removed outlier: 3.589A pdb=" N ASN j 509 " --> pdb=" O ALA j 506 " (cutoff:3.500A) Processing helix chain 'j' and resid 518 through 541 removed outlier: 4.130A pdb=" N TYR j 522 " --> pdb=" O ASN j 518 " (cutoff:3.500A) Processing helix chain 'j' and resid 565 through 571 removed outlier: 3.808A pdb=" N ILE j 570 " --> pdb=" O GLN j 566 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N THR j 571 " --> pdb=" O SER j 567 " (cutoff:3.500A) Processing helix chain 'j' and resid 571 through 598 removed outlier: 3.617A pdb=" N PHE j 575 " --> pdb=" O THR j 571 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ILE j 577 " --> pdb=" O TRP j 573 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N LYS j 598 " --> pdb=" O LYS j 594 " (cutoff:3.500A) Processing helix chain 'j' and resid 599 through 600 No H-bonds generated for 'chain 'j' and resid 599 through 600' Processing helix chain 'j' and resid 601 through 602 No H-bonds generated for 'chain 'j' and resid 601 through 602' Processing helix chain 'j' and resid 603 through 608 Processing helix chain 'j' and resid 614 through 618 Processing helix chain 'j' and resid 624 through 628 Processing helix chain 'j' and resid 635 through 654 Processing helix chain 'j' and resid 659 through 668 removed outlier: 3.817A pdb=" N THR j 664 " --> pdb=" O PHE j 660 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LYS j 665 " --> pdb=" O SER j 661 " (cutoff:3.500A) Processing helix chain 'j' and resid 673 through 738 removed outlier: 3.787A pdb=" N ALA j 714 " --> pdb=" O GLN j 710 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLU j 715 " --> pdb=" O GLN j 711 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ALA j 734 " --> pdb=" O LYS j 730 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILE j 736 " --> pdb=" O ILE j 732 " (cutoff:3.500A) Processing helix chain 'k' and resid 11 through 18 removed outlier: 4.042A pdb=" N ARG k 16 " --> pdb=" O VAL k 12 " (cutoff:3.500A) Processing helix chain 'k' and resid 27 through 43 Processing helix chain 'k' and resid 147 through 170 Processing helix chain 'k' and resid 173 through 197 removed outlier: 3.870A pdb=" N GLY k 189 " --> pdb=" O ALA k 185 " (cutoff:3.500A) Processing helix chain 'k' and resid 199 through 211 removed outlier: 3.907A pdb=" N ALA k 205 " --> pdb=" O SER k 201 " (cutoff:3.500A) Processing helix chain 'l' and resid 2 through 15 removed outlier: 3.712A pdb=" N LEU l 6 " --> pdb=" O THR l 2 " (cutoff:3.500A) Processing helix chain 'l' and resid 24 through 45 removed outlier: 3.567A pdb=" N SER l 37 " --> pdb=" O VAL l 33 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N SER l 45 " --> pdb=" O LYS l 41 " (cutoff:3.500A) Processing helix chain 'l' and resid 52 through 56 removed outlier: 3.542A pdb=" N ASP l 55 " --> pdb=" O PRO l 52 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N TYR l 56 " --> pdb=" O ASP l 53 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 52 through 56' Processing helix chain 'l' and resid 72 through 76 removed outlier: 3.977A pdb=" N GLU l 75 " --> pdb=" O GLU l 72 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N GLY l 76 " --> pdb=" O PRO l 73 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 72 through 76' Processing helix chain 'l' and resid 111 through 116 removed outlier: 3.944A pdb=" N ARG l 116 " --> pdb=" O ARG l 112 " (cutoff:3.500A) Processing helix chain 'l' and resid 144 through 150 Processing helix chain 'l' and resid 163 through 168 Processing helix chain 'l' and resid 179 through 183 Processing helix chain 'l' and resid 191 through 208 removed outlier: 4.297A pdb=" N GLY l 205 " --> pdb=" O LYS l 201 " (cutoff:3.500A) Proline residue: l 206 - end of helix Processing helix chain 'm' and resid 491 through 496 removed outlier: 3.540A pdb=" N GLU m 496 " --> pdb=" O ASP m 492 " (cutoff:3.500A) Processing helix chain 'm' and resid 497 through 499 No H-bonds generated for 'chain 'm' and resid 497 through 499' Processing helix chain 'm' and resid 504 through 512 removed outlier: 3.773A pdb=" N SER m 510 " --> pdb=" O LYS m 506 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLN m 512 " --> pdb=" O ALA m 508 " (cutoff:3.500A) Processing helix chain 'm' and resid 521 through 552 removed outlier: 3.586A pdb=" N GLU m 533 " --> pdb=" O GLN m 529 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLU m 551 " --> pdb=" O GLU m 547 " (cutoff:3.500A) Processing helix chain 'n' and resid 219 through 236 Processing helix chain 'o' and resid 13 through 17 removed outlier: 3.521A pdb=" N LYS o 17 " --> pdb=" O PHE o 14 " (cutoff:3.500A) Processing helix chain 'o' and resid 18 through 32 Processing helix chain 'o' and resid 43 through 55 removed outlier: 3.513A pdb=" N LEU o 54 " --> pdb=" O ASN o 50 " (cutoff:3.500A) Processing helix chain 'o' and resid 87 through 101 removed outlier: 3.529A pdb=" N LEU o 91 " --> pdb=" O MET o 87 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N LEU o 94 " --> pdb=" O LYS o 90 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS o 100 " --> pdb=" O GLY o 96 " (cutoff:3.500A) Processing helix chain 'o' and resid 116 through 138 Processing helix chain 'o' and resid 143 through 153 removed outlier: 4.368A pdb=" N ASP o 153 " --> pdb=" O GLU o 149 " (cutoff:3.500A) Processing helix chain 'o' and resid 158 through 179 Processing helix chain 'o' and resid 179 through 192 removed outlier: 3.576A pdb=" N ILE o 183 " --> pdb=" O ASP o 179 " (cutoff:3.500A) Processing helix chain 'o' and resid 242 through 251 removed outlier: 3.596A pdb=" N TYR o 251 " --> pdb=" O ILE o 247 " (cutoff:3.500A) Processing helix chain 'o' and resid 255 through 264 Processing helix chain 'o' and resid 429 through 454 Proline residue: o 436 - end of helix Processing helix chain 'o' and resid 472 through 484 removed outlier: 3.552A pdb=" N VAL o 482 " --> pdb=" O TYR o 478 " (cutoff:3.500A) Processing helix chain 'o' and resid 492 through 494 No H-bonds generated for 'chain 'o' and resid 492 through 494' Processing helix chain 'o' and resid 495 through 500 removed outlier: 3.630A pdb=" N SER o 499 " --> pdb=" O THR o 495 " (cutoff:3.500A) Processing helix chain 'o' and resid 504 through 509 removed outlier: 3.589A pdb=" N ASN o 509 " --> pdb=" O ALA o 506 " (cutoff:3.500A) Processing helix chain 'o' and resid 518 through 541 removed outlier: 4.130A pdb=" N TYR o 522 " --> pdb=" O ASN o 518 " (cutoff:3.500A) Processing helix chain 'o' and resid 565 through 571 removed outlier: 3.808A pdb=" N ILE o 570 " --> pdb=" O GLN o 566 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N THR o 571 " --> pdb=" O SER o 567 " (cutoff:3.500A) Processing helix chain 'o' and resid 571 through 598 removed outlier: 3.617A pdb=" N PHE o 575 " --> pdb=" O THR o 571 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ILE o 577 " --> pdb=" O TRP o 573 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N LYS o 598 " --> pdb=" O LYS o 594 " (cutoff:3.500A) Processing helix chain 'o' and resid 599 through 600 No H-bonds generated for 'chain 'o' and resid 599 through 600' Processing helix chain 'o' and resid 601 through 602 No H-bonds generated for 'chain 'o' and resid 601 through 602' Processing helix chain 'o' and resid 603 through 608 Processing helix chain 'o' and resid 614 through 618 Processing helix chain 'o' and resid 624 through 628 Processing helix chain 'o' and resid 635 through 654 Processing helix chain 'o' and resid 659 through 668 removed outlier: 3.817A pdb=" N THR o 664 " --> pdb=" O PHE o 660 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LYS o 665 " --> pdb=" O SER o 661 " (cutoff:3.500A) Processing helix chain 'o' and resid 673 through 738 removed outlier: 3.787A pdb=" N ALA o 714 " --> pdb=" O GLN o 710 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLU o 715 " --> pdb=" O GLN o 711 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ALA o 734 " --> pdb=" O LYS o 730 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILE o 736 " --> pdb=" O ILE o 732 " (cutoff:3.500A) Processing helix chain 'p' and resid 11 through 18 removed outlier: 4.043A pdb=" N ARG p 16 " --> pdb=" O VAL p 12 " (cutoff:3.500A) Processing helix chain 'p' and resid 27 through 43 Processing helix chain 'p' and resid 147 through 170 Processing helix chain 'p' and resid 173 through 197 removed outlier: 3.870A pdb=" N GLY p 189 " --> pdb=" O ALA p 185 " (cutoff:3.500A) Processing helix chain 'p' and resid 199 through 211 removed outlier: 3.907A pdb=" N ALA p 205 " --> pdb=" O SER p 201 " (cutoff:3.500A) Processing helix chain 'q' and resid 2 through 15 removed outlier: 3.711A pdb=" N LEU q 6 " --> pdb=" O THR q 2 " (cutoff:3.500A) Processing helix chain 'q' and resid 24 through 45 removed outlier: 3.567A pdb=" N SER q 37 " --> pdb=" O VAL q 33 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N SER q 45 " --> pdb=" O LYS q 41 " (cutoff:3.500A) Processing helix chain 'q' and resid 52 through 56 removed outlier: 3.542A pdb=" N ASP q 55 " --> pdb=" O PRO q 52 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N TYR q 56 " --> pdb=" O ASP q 53 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 52 through 56' Processing helix chain 'q' and resid 72 through 76 removed outlier: 3.977A pdb=" N GLU q 75 " --> pdb=" O GLU q 72 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N GLY q 76 " --> pdb=" O PRO q 73 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 72 through 76' Processing helix chain 'q' and resid 111 through 116 removed outlier: 3.944A pdb=" N ARG q 116 " --> pdb=" O ARG q 112 " (cutoff:3.500A) Processing helix chain 'q' and resid 144 through 150 Processing helix chain 'q' and resid 163 through 168 Processing helix chain 'q' and resid 179 through 183 Processing helix chain 'q' and resid 191 through 208 removed outlier: 4.297A pdb=" N GLY q 205 " --> pdb=" O LYS q 201 " (cutoff:3.500A) Proline residue: q 206 - end of helix Processing helix chain 'r' and resid 491 through 496 removed outlier: 3.540A pdb=" N GLU r 496 " --> pdb=" O ASP r 492 " (cutoff:3.500A) Processing helix chain 'r' and resid 497 through 499 No H-bonds generated for 'chain 'r' and resid 497 through 499' Processing helix chain 'r' and resid 504 through 512 removed outlier: 3.772A pdb=" N SER r 510 " --> pdb=" O LYS r 506 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLN r 512 " --> pdb=" O ALA r 508 " (cutoff:3.500A) Processing helix chain 'r' and resid 521 through 552 removed outlier: 3.587A pdb=" N GLU r 533 " --> pdb=" O GLN r 529 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLU r 551 " --> pdb=" O GLU r 547 " (cutoff:3.500A) Processing helix chain 's' and resid 219 through 236 Processing helix chain 't' and resid 13 through 17 removed outlier: 3.521A pdb=" N LYS t 17 " --> pdb=" O PHE t 14 " (cutoff:3.500A) Processing helix chain 't' and resid 18 through 32 Processing helix chain 't' and resid 43 through 55 removed outlier: 3.513A pdb=" N LEU t 54 " --> pdb=" O ASN t 50 " (cutoff:3.500A) Processing helix chain 't' and resid 87 through 101 removed outlier: 3.529A pdb=" N LEU t 91 " --> pdb=" O MET t 87 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N LEU t 94 " --> pdb=" O LYS t 90 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS t 100 " --> pdb=" O GLY t 96 " (cutoff:3.500A) Processing helix chain 't' and resid 116 through 138 Processing helix chain 't' and resid 143 through 153 removed outlier: 4.368A pdb=" N ASP t 153 " --> pdb=" O GLU t 149 " (cutoff:3.500A) Processing helix chain 't' and resid 158 through 179 Processing helix chain 't' and resid 179 through 192 removed outlier: 3.576A pdb=" N ILE t 183 " --> pdb=" O ASP t 179 " (cutoff:3.500A) Processing helix chain 't' and resid 242 through 251 removed outlier: 3.596A pdb=" N TYR t 251 " --> pdb=" O ILE t 247 " (cutoff:3.500A) Processing helix chain 't' and resid 255 through 264 Processing helix chain 't' and resid 429 through 454 Proline residue: t 436 - end of helix Processing helix chain 't' and resid 472 through 484 removed outlier: 3.552A pdb=" N VAL t 482 " --> pdb=" O TYR t 478 " (cutoff:3.500A) Processing helix chain 't' and resid 492 through 494 No H-bonds generated for 'chain 't' and resid 492 through 494' Processing helix chain 't' and resid 495 through 500 removed outlier: 3.630A pdb=" N SER t 499 " --> pdb=" O THR t 495 " (cutoff:3.500A) Processing helix chain 't' and resid 504 through 509 removed outlier: 3.589A pdb=" N ASN t 509 " --> pdb=" O ALA t 506 " (cutoff:3.500A) Processing helix chain 't' and resid 518 through 541 removed outlier: 4.130A pdb=" N TYR t 522 " --> pdb=" O ASN t 518 " (cutoff:3.500A) Processing helix chain 't' and resid 565 through 571 removed outlier: 3.808A pdb=" N ILE t 570 " --> pdb=" O GLN t 566 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N THR t 571 " --> pdb=" O SER t 567 " (cutoff:3.500A) Processing helix chain 't' and resid 571 through 598 removed outlier: 3.617A pdb=" N PHE t 575 " --> pdb=" O THR t 571 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ILE t 577 " --> pdb=" O TRP t 573 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N LYS t 598 " --> pdb=" O LYS t 594 " (cutoff:3.500A) Processing helix chain 't' and resid 599 through 600 No H-bonds generated for 'chain 't' and resid 599 through 600' Processing helix chain 't' and resid 601 through 602 No H-bonds generated for 'chain 't' and resid 601 through 602' Processing helix chain 't' and resid 603 through 608 Processing helix chain 't' and resid 614 through 618 Processing helix chain 't' and resid 624 through 628 Processing helix chain 't' and resid 635 through 654 Processing helix chain 't' and resid 659 through 668 removed outlier: 3.817A pdb=" N THR t 664 " --> pdb=" O PHE t 660 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LYS t 665 " --> pdb=" O SER t 661 " (cutoff:3.500A) Processing helix chain 't' and resid 673 through 738 removed outlier: 3.787A pdb=" N ALA t 714 " --> pdb=" O GLN t 710 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLU t 715 " --> pdb=" O GLN t 711 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ALA t 734 " --> pdb=" O LYS t 730 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILE t 736 " --> pdb=" O ILE t 732 " (cutoff:3.500A) Processing helix chain 'u' and resid 11 through 18 removed outlier: 4.043A pdb=" N ARG u 16 " --> pdb=" O VAL u 12 " (cutoff:3.500A) Processing helix chain 'u' and resid 27 through 43 Processing helix chain 'u' and resid 147 through 170 Processing helix chain 'u' and resid 173 through 197 removed outlier: 3.870A pdb=" N GLY u 189 " --> pdb=" O ALA u 185 " (cutoff:3.500A) Processing helix chain 'u' and resid 199 through 211 removed outlier: 3.907A pdb=" N ALA u 205 " --> pdb=" O SER u 201 " (cutoff:3.500A) Processing helix chain 'v' and resid 2 through 15 removed outlier: 3.712A pdb=" N LEU v 6 " --> pdb=" O THR v 2 " (cutoff:3.500A) Processing helix chain 'v' and resid 24 through 45 removed outlier: 3.567A pdb=" N SER v 37 " --> pdb=" O VAL v 33 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N SER v 45 " --> pdb=" O LYS v 41 " (cutoff:3.500A) Processing helix chain 'v' and resid 52 through 56 removed outlier: 3.542A pdb=" N ASP v 55 " --> pdb=" O PRO v 52 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N TYR v 56 " --> pdb=" O ASP v 53 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 52 through 56' Processing helix chain 'v' and resid 72 through 76 removed outlier: 3.978A pdb=" N GLU v 75 " --> pdb=" O GLU v 72 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N GLY v 76 " --> pdb=" O PRO v 73 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 72 through 76' Processing helix chain 'v' and resid 111 through 116 removed outlier: 3.945A pdb=" N ARG v 116 " --> pdb=" O ARG v 112 " (cutoff:3.500A) Processing helix chain 'v' and resid 144 through 150 Processing helix chain 'v' and resid 163 through 168 Processing helix chain 'v' and resid 179 through 183 Processing helix chain 'v' and resid 191 through 208 removed outlier: 4.297A pdb=" N GLY v 205 " --> pdb=" O LYS v 201 " (cutoff:3.500A) Proline residue: v 206 - end of helix Processing helix chain 'w' and resid 491 through 496 removed outlier: 3.539A pdb=" N GLU w 496 " --> pdb=" O ASP w 492 " (cutoff:3.500A) Processing helix chain 'w' and resid 497 through 499 No H-bonds generated for 'chain 'w' and resid 497 through 499' Processing helix chain 'w' and resid 504 through 512 removed outlier: 3.773A pdb=" N SER w 510 " --> pdb=" O LYS w 506 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLN w 512 " --> pdb=" O ALA w 508 " (cutoff:3.500A) Processing helix chain 'w' and resid 521 through 552 removed outlier: 3.586A pdb=" N GLU w 533 " --> pdb=" O GLN w 529 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLU w 551 " --> pdb=" O GLU w 547 " (cutoff:3.500A) Processing helix chain 'x' and resid 219 through 236 Processing sheet with id= 1, first strand: chain 'A' and resid 106 through 109 Processing sheet with id= 2, first strand: chain 'A' and resid 207 through 212 Processing sheet with id= 3, first strand: chain 'A' and resid 218 through 221 Processing sheet with id= 4, first strand: chain 'A' and resid 218 through 221 removed outlier: 3.522A pdb=" N GLU A 372 " --> pdb=" O LYS A 345 " (cutoff:3.500A) removed outlier: 7.625A pdb=" N ALA A 381 " --> pdb=" O PRO A 397 " (cutoff:3.500A) removed outlier: 7.062A pdb=" N GLU A 383 " --> pdb=" O MET A 395 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N MET A 395 " --> pdb=" O GLU A 383 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'A' and resid 459 through 460 Processing sheet with id= 6, first strand: chain 'B' and resid 7 through 9 Processing sheet with id= 7, first strand: chain 'B' and resid 49 through 57 removed outlier: 7.807A pdb=" N LYS B 126 " --> pdb=" O LEU B 76 " (cutoff:3.500A) removed outlier: 5.240A pdb=" N LEU B 76 " --> pdb=" O LYS B 126 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N ASP B 128 " --> pdb=" O VAL B 74 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N VAL B 74 " --> pdb=" O ASP B 128 " (cutoff:3.500A) removed outlier: 6.812A pdb=" N SER B 130 " --> pdb=" O ASN B 72 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N VAL B 74 " --> pdb=" O LEU B 83 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'B' and resid 61 through 63 Processing sheet with id= 9, first strand: chain 'C' and resid 57 through 66 removed outlier: 3.676A pdb=" N LEU C 80 " --> pdb=" O PHE C 140 " (cutoff:3.500A) removed outlier: 5.372A pdb=" N LEU C 138 " --> pdb=" O SER C 82 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ILE C 107 " --> pdb=" O VAL C 97 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N VAL C 97 " --> pdb=" O ILE C 107 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'M' and resid 429 through 430 Processing sheet with id= 11, first strand: chain 'M' and resid 441 through 443 Processing sheet with id= 12, first strand: chain 'M' and resid 458 through 459 Processing sheet with id= 13, first strand: chain 'D' and resid 106 through 109 Processing sheet with id= 14, first strand: chain 'D' and resid 207 through 212 Processing sheet with id= 15, first strand: chain 'D' and resid 218 through 221 Processing sheet with id= 16, first strand: chain 'D' and resid 218 through 221 removed outlier: 3.522A pdb=" N GLU D 372 " --> pdb=" O LYS D 345 " (cutoff:3.500A) removed outlier: 7.625A pdb=" N ALA D 381 " --> pdb=" O PRO D 397 " (cutoff:3.500A) removed outlier: 7.062A pdb=" N GLU D 383 " --> pdb=" O MET D 395 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N MET D 395 " --> pdb=" O GLU D 383 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'D' and resid 459 through 460 Processing sheet with id= 18, first strand: chain 'E' and resid 7 through 9 Processing sheet with id= 19, first strand: chain 'E' and resid 49 through 57 removed outlier: 7.808A pdb=" N LYS E 126 " --> pdb=" O LEU E 76 " (cutoff:3.500A) removed outlier: 5.240A pdb=" N LEU E 76 " --> pdb=" O LYS E 126 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N ASP E 128 " --> pdb=" O VAL E 74 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N VAL E 74 " --> pdb=" O ASP E 128 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N SER E 130 " --> pdb=" O ASN E 72 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N VAL E 74 " --> pdb=" O LEU E 83 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'E' and resid 61 through 63 Processing sheet with id= 21, first strand: chain 'F' and resid 57 through 66 removed outlier: 3.676A pdb=" N LEU F 80 " --> pdb=" O PHE F 140 " (cutoff:3.500A) removed outlier: 5.372A pdb=" N LEU F 138 " --> pdb=" O SER F 82 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ILE F 107 " --> pdb=" O VAL F 97 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N VAL F 97 " --> pdb=" O ILE F 107 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'G' and resid 429 through 430 Processing sheet with id= 23, first strand: chain 'G' and resid 441 through 443 Processing sheet with id= 24, first strand: chain 'G' and resid 458 through 459 Processing sheet with id= 25, first strand: chain 'I' and resid 106 through 109 Processing sheet with id= 26, first strand: chain 'I' and resid 207 through 212 Processing sheet with id= 27, first strand: chain 'I' and resid 218 through 221 Processing sheet with id= 28, first strand: chain 'I' and resid 218 through 221 removed outlier: 3.521A pdb=" N GLU I 372 " --> pdb=" O LYS I 345 " (cutoff:3.500A) removed outlier: 7.625A pdb=" N ALA I 381 " --> pdb=" O PRO I 397 " (cutoff:3.500A) removed outlier: 7.062A pdb=" N GLU I 383 " --> pdb=" O MET I 395 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N MET I 395 " --> pdb=" O GLU I 383 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'I' and resid 459 through 460 Processing sheet with id= 30, first strand: chain 'J' and resid 7 through 9 Processing sheet with id= 31, first strand: chain 'J' and resid 49 through 57 removed outlier: 7.807A pdb=" N LYS J 126 " --> pdb=" O LEU J 76 " (cutoff:3.500A) removed outlier: 5.240A pdb=" N LEU J 76 " --> pdb=" O LYS J 126 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N ASP J 128 " --> pdb=" O VAL J 74 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N VAL J 74 " --> pdb=" O ASP J 128 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N SER J 130 " --> pdb=" O ASN J 72 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N VAL J 74 " --> pdb=" O LEU J 83 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'J' and resid 61 through 63 Processing sheet with id= 33, first strand: chain 'K' and resid 57 through 66 removed outlier: 3.676A pdb=" N LEU K 80 " --> pdb=" O PHE K 140 " (cutoff:3.500A) removed outlier: 5.373A pdb=" N LEU K 138 " --> pdb=" O SER K 82 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ILE K 107 " --> pdb=" O VAL K 97 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N VAL K 97 " --> pdb=" O ILE K 107 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'L' and resid 429 through 430 Processing sheet with id= 35, first strand: chain 'L' and resid 441 through 443 Processing sheet with id= 36, first strand: chain 'L' and resid 458 through 459 Processing sheet with id= 37, first strand: chain 'P' and resid 106 through 109 Processing sheet with id= 38, first strand: chain 'P' and resid 207 through 212 Processing sheet with id= 39, first strand: chain 'P' and resid 218 through 221 Processing sheet with id= 40, first strand: chain 'P' and resid 218 through 221 removed outlier: 3.522A pdb=" N GLU P 372 " --> pdb=" O LYS P 345 " (cutoff:3.500A) removed outlier: 7.625A pdb=" N ALA P 381 " --> pdb=" O PRO P 397 " (cutoff:3.500A) removed outlier: 7.062A pdb=" N GLU P 383 " --> pdb=" O MET P 395 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N MET P 395 " --> pdb=" O GLU P 383 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'P' and resid 459 through 460 Processing sheet with id= 42, first strand: chain 'Q' and resid 7 through 9 Processing sheet with id= 43, first strand: chain 'Q' and resid 49 through 57 removed outlier: 7.807A pdb=" N LYS Q 126 " --> pdb=" O LEU Q 76 " (cutoff:3.500A) removed outlier: 5.240A pdb=" N LEU Q 76 " --> pdb=" O LYS Q 126 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N ASP Q 128 " --> pdb=" O VAL Q 74 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N VAL Q 74 " --> pdb=" O ASP Q 128 " (cutoff:3.500A) removed outlier: 6.812A pdb=" N SER Q 130 " --> pdb=" O ASN Q 72 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N VAL Q 74 " --> pdb=" O LEU Q 83 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'Q' and resid 61 through 63 Processing sheet with id= 45, first strand: chain 'R' and resid 57 through 66 removed outlier: 3.676A pdb=" N LEU R 80 " --> pdb=" O PHE R 140 " (cutoff:3.500A) removed outlier: 5.372A pdb=" N LEU R 138 " --> pdb=" O SER R 82 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ILE R 107 " --> pdb=" O VAL R 97 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N VAL R 97 " --> pdb=" O ILE R 107 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'S' and resid 429 through 430 Processing sheet with id= 47, first strand: chain 'S' and resid 441 through 443 Processing sheet with id= 48, first strand: chain 'S' and resid 458 through 459 Processing sheet with id= 49, first strand: chain 'U' and resid 106 through 109 Processing sheet with id= 50, first strand: chain 'U' and resid 207 through 212 Processing sheet with id= 51, first strand: chain 'U' and resid 218 through 221 Processing sheet with id= 52, first strand: chain 'U' and resid 218 through 221 removed outlier: 3.522A pdb=" N GLU U 372 " --> pdb=" O LYS U 345 " (cutoff:3.500A) removed outlier: 7.625A pdb=" N ALA U 381 " --> pdb=" O PRO U 397 " (cutoff:3.500A) removed outlier: 7.062A pdb=" N GLU U 383 " --> pdb=" O MET U 395 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N MET U 395 " --> pdb=" O GLU U 383 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'U' and resid 459 through 460 Processing sheet with id= 54, first strand: chain 'V' and resid 7 through 9 Processing sheet with id= 55, first strand: chain 'V' and resid 49 through 57 removed outlier: 7.808A pdb=" N LYS V 126 " --> pdb=" O LEU V 76 " (cutoff:3.500A) removed outlier: 5.240A pdb=" N LEU V 76 " --> pdb=" O LYS V 126 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N ASP V 128 " --> pdb=" O VAL V 74 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N VAL V 74 " --> pdb=" O ASP V 128 " (cutoff:3.500A) removed outlier: 6.812A pdb=" N SER V 130 " --> pdb=" O ASN V 72 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N VAL V 74 " --> pdb=" O LEU V 83 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'V' and resid 61 through 63 Processing sheet with id= 57, first strand: chain 'W' and resid 57 through 66 removed outlier: 3.676A pdb=" N LEU W 80 " --> pdb=" O PHE W 140 " (cutoff:3.500A) removed outlier: 5.372A pdb=" N LEU W 138 " --> pdb=" O SER W 82 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ILE W 107 " --> pdb=" O VAL W 97 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N VAL W 97 " --> pdb=" O ILE W 107 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'X' and resid 429 through 430 Processing sheet with id= 59, first strand: chain 'X' and resid 441 through 443 Processing sheet with id= 60, first strand: chain 'X' and resid 458 through 459 Processing sheet with id= 61, first strand: chain 'Z' and resid 106 through 109 Processing sheet with id= 62, first strand: chain 'Z' and resid 207 through 212 Processing sheet with id= 63, first strand: chain 'Z' and resid 218 through 221 Processing sheet with id= 64, first strand: chain 'Z' and resid 218 through 221 removed outlier: 3.521A pdb=" N GLU Z 372 " --> pdb=" O LYS Z 345 " (cutoff:3.500A) removed outlier: 7.625A pdb=" N ALA Z 381 " --> pdb=" O PRO Z 397 " (cutoff:3.500A) removed outlier: 7.062A pdb=" N GLU Z 383 " --> pdb=" O MET Z 395 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N MET Z 395 " --> pdb=" O GLU Z 383 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'Z' and resid 459 through 460 Processing sheet with id= 66, first strand: chain '0' and resid 7 through 9 Processing sheet with id= 67, first strand: chain '0' and resid 49 through 57 removed outlier: 7.807A pdb=" N LYS 0 126 " --> pdb=" O LEU 0 76 " (cutoff:3.500A) removed outlier: 5.240A pdb=" N LEU 0 76 " --> pdb=" O LYS 0 126 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N ASP 0 128 " --> pdb=" O VAL 0 74 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N VAL 0 74 " --> pdb=" O ASP 0 128 " (cutoff:3.500A) removed outlier: 6.812A pdb=" N SER 0 130 " --> pdb=" O ASN 0 72 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N VAL 0 74 " --> pdb=" O LEU 0 83 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain '0' and resid 61 through 63 Processing sheet with id= 69, first strand: chain '1' and resid 57 through 66 removed outlier: 3.676A pdb=" N LEU 1 80 " --> pdb=" O PHE 1 140 " (cutoff:3.500A) removed outlier: 5.372A pdb=" N LEU 1 138 " --> pdb=" O SER 1 82 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ILE 1 107 " --> pdb=" O VAL 1 97 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N VAL 1 97 " --> pdb=" O ILE 1 107 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain '2' and resid 429 through 430 Processing sheet with id= 71, first strand: chain '2' and resid 441 through 443 Processing sheet with id= 72, first strand: chain '2' and resid 458 through 459 Processing sheet with id= 73, first strand: chain '4' and resid 106 through 109 Processing sheet with id= 74, first strand: chain '4' and resid 207 through 212 Processing sheet with id= 75, first strand: chain '4' and resid 218 through 221 Processing sheet with id= 76, first strand: chain '4' and resid 218 through 221 removed outlier: 3.522A pdb=" N GLU 4 372 " --> pdb=" O LYS 4 345 " (cutoff:3.500A) removed outlier: 7.625A pdb=" N ALA 4 381 " --> pdb=" O PRO 4 397 " (cutoff:3.500A) removed outlier: 7.062A pdb=" N GLU 4 383 " --> pdb=" O MET 4 395 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N MET 4 395 " --> pdb=" O GLU 4 383 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain '4' and resid 459 through 460 Processing sheet with id= 78, first strand: chain '5' and resid 7 through 9 Processing sheet with id= 79, first strand: chain '5' and resid 49 through 57 removed outlier: 7.807A pdb=" N LYS 5 126 " --> pdb=" O LEU 5 76 " (cutoff:3.500A) removed outlier: 5.240A pdb=" N LEU 5 76 " --> pdb=" O LYS 5 126 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N ASP 5 128 " --> pdb=" O VAL 5 74 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N VAL 5 74 " --> pdb=" O ASP 5 128 " (cutoff:3.500A) removed outlier: 6.812A pdb=" N SER 5 130 " --> pdb=" O ASN 5 72 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N VAL 5 74 " --> pdb=" O LEU 5 83 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain '5' and resid 61 through 63 Processing sheet with id= 81, first strand: chain '6' and resid 57 through 66 removed outlier: 3.676A pdb=" N LEU 6 80 " --> pdb=" O PHE 6 140 " (cutoff:3.500A) removed outlier: 5.372A pdb=" N LEU 6 138 " --> pdb=" O SER 6 82 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ILE 6 107 " --> pdb=" O VAL 6 97 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N VAL 6 97 " --> pdb=" O ILE 6 107 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain '7' and resid 429 through 430 Processing sheet with id= 83, first strand: chain '7' and resid 441 through 443 Processing sheet with id= 84, first strand: chain '7' and resid 458 through 459 Processing sheet with id= 85, first strand: chain '9' and resid 106 through 109 Processing sheet with id= 86, first strand: chain '9' and resid 207 through 212 Processing sheet with id= 87, first strand: chain '9' and resid 218 through 221 Processing sheet with id= 88, first strand: chain '9' and resid 218 through 221 removed outlier: 3.522A pdb=" N GLU 9 372 " --> pdb=" O LYS 9 345 " (cutoff:3.500A) removed outlier: 7.625A pdb=" N ALA 9 381 " --> pdb=" O PRO 9 397 " (cutoff:3.500A) removed outlier: 7.062A pdb=" N GLU 9 383 " --> pdb=" O MET 9 395 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N MET 9 395 " --> pdb=" O GLU 9 383 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain '9' and resid 459 through 460 Processing sheet with id= 90, first strand: chain 'a' and resid 7 through 9 Processing sheet with id= 91, first strand: chain 'a' and resid 49 through 57 removed outlier: 7.807A pdb=" N LYS a 126 " --> pdb=" O LEU a 76 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N LEU a 76 " --> pdb=" O LYS a 126 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N ASP a 128 " --> pdb=" O VAL a 74 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N VAL a 74 " --> pdb=" O ASP a 128 " (cutoff:3.500A) removed outlier: 6.812A pdb=" N SER a 130 " --> pdb=" O ASN a 72 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N VAL a 74 " --> pdb=" O LEU a 83 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'a' and resid 61 through 63 Processing sheet with id= 93, first strand: chain 'b' and resid 57 through 66 removed outlier: 3.675A pdb=" N LEU b 80 " --> pdb=" O PHE b 140 " (cutoff:3.500A) removed outlier: 5.372A pdb=" N LEU b 138 " --> pdb=" O SER b 82 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ILE b 107 " --> pdb=" O VAL b 97 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N VAL b 97 " --> pdb=" O ILE b 107 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'c' and resid 429 through 430 Processing sheet with id= 95, first strand: chain 'c' and resid 441 through 443 Processing sheet with id= 96, first strand: chain 'c' and resid 458 through 459 Processing sheet with id= 97, first strand: chain 'e' and resid 106 through 109 Processing sheet with id= 98, first strand: chain 'e' and resid 207 through 212 Processing sheet with id= 99, first strand: chain 'e' and resid 218 through 221 Processing sheet with id=100, first strand: chain 'e' and resid 218 through 221 removed outlier: 3.522A pdb=" N GLU e 372 " --> pdb=" O LYS e 345 " (cutoff:3.500A) removed outlier: 7.625A pdb=" N ALA e 381 " --> pdb=" O PRO e 397 " (cutoff:3.500A) removed outlier: 7.062A pdb=" N GLU e 383 " --> pdb=" O MET e 395 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N MET e 395 " --> pdb=" O GLU e 383 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain 'e' and resid 459 through 460 Processing sheet with id=102, first strand: chain 'f' and resid 7 through 9 Processing sheet with id=103, first strand: chain 'f' and resid 49 through 57 removed outlier: 7.807A pdb=" N LYS f 126 " --> pdb=" O LEU f 76 " (cutoff:3.500A) removed outlier: 5.240A pdb=" N LEU f 76 " --> pdb=" O LYS f 126 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N ASP f 128 " --> pdb=" O VAL f 74 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N VAL f 74 " --> pdb=" O ASP f 128 " (cutoff:3.500A) removed outlier: 6.812A pdb=" N SER f 130 " --> pdb=" O ASN f 72 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N VAL f 74 " --> pdb=" O LEU f 83 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'f' and resid 61 through 63 Processing sheet with id=105, first strand: chain 'g' and resid 57 through 66 removed outlier: 3.676A pdb=" N LEU g 80 " --> pdb=" O PHE g 140 " (cutoff:3.500A) removed outlier: 5.372A pdb=" N LEU g 138 " --> pdb=" O SER g 82 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ILE g 107 " --> pdb=" O VAL g 97 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N VAL g 97 " --> pdb=" O ILE g 107 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain 'h' and resid 429 through 430 Processing sheet with id=107, first strand: chain 'h' and resid 441 through 443 Processing sheet with id=108, first strand: chain 'h' and resid 458 through 459 Processing sheet with id=109, first strand: chain 'j' and resid 106 through 109 Processing sheet with id=110, first strand: chain 'j' and resid 207 through 212 Processing sheet with id=111, first strand: chain 'j' and resid 218 through 221 Processing sheet with id=112, first strand: chain 'j' and resid 218 through 221 removed outlier: 3.522A pdb=" N GLU j 372 " --> pdb=" O LYS j 345 " (cutoff:3.500A) removed outlier: 7.625A pdb=" N ALA j 381 " --> pdb=" O PRO j 397 " (cutoff:3.500A) removed outlier: 7.062A pdb=" N GLU j 383 " --> pdb=" O MET j 395 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N MET j 395 " --> pdb=" O GLU j 383 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain 'j' and resid 459 through 460 Processing sheet with id=114, first strand: chain 'k' and resid 7 through 9 Processing sheet with id=115, first strand: chain 'k' and resid 49 through 57 removed outlier: 7.807A pdb=" N LYS k 126 " --> pdb=" O LEU k 76 " (cutoff:3.500A) removed outlier: 5.240A pdb=" N LEU k 76 " --> pdb=" O LYS k 126 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N ASP k 128 " --> pdb=" O VAL k 74 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N VAL k 74 " --> pdb=" O ASP k 128 " (cutoff:3.500A) removed outlier: 6.812A pdb=" N SER k 130 " --> pdb=" O ASN k 72 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N VAL k 74 " --> pdb=" O LEU k 83 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain 'k' and resid 61 through 63 Processing sheet with id=117, first strand: chain 'l' and resid 57 through 66 removed outlier: 3.676A pdb=" N LEU l 80 " --> pdb=" O PHE l 140 " (cutoff:3.500A) removed outlier: 5.372A pdb=" N LEU l 138 " --> pdb=" O SER l 82 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ILE l 107 " --> pdb=" O VAL l 97 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N VAL l 97 " --> pdb=" O ILE l 107 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain 'm' and resid 429 through 430 Processing sheet with id=119, first strand: chain 'm' and resid 441 through 443 Processing sheet with id=120, first strand: chain 'm' and resid 458 through 459 Processing sheet with id=121, first strand: chain 'o' and resid 106 through 109 Processing sheet with id=122, first strand: chain 'o' and resid 207 through 212 Processing sheet with id=123, first strand: chain 'o' and resid 218 through 221 Processing sheet with id=124, first strand: chain 'o' and resid 218 through 221 removed outlier: 3.521A pdb=" N GLU o 372 " --> pdb=" O LYS o 345 " (cutoff:3.500A) removed outlier: 7.625A pdb=" N ALA o 381 " --> pdb=" O PRO o 397 " (cutoff:3.500A) removed outlier: 7.062A pdb=" N GLU o 383 " --> pdb=" O MET o 395 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N MET o 395 " --> pdb=" O GLU o 383 " (cutoff:3.500A) Processing sheet with id=125, first strand: chain 'o' and resid 459 through 460 Processing sheet with id=126, first strand: chain 'p' and resid 7 through 9 Processing sheet with id=127, first strand: chain 'p' and resid 49 through 57 removed outlier: 7.807A pdb=" N LYS p 126 " --> pdb=" O LEU p 76 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N LEU p 76 " --> pdb=" O LYS p 126 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N ASP p 128 " --> pdb=" O VAL p 74 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N VAL p 74 " --> pdb=" O ASP p 128 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N SER p 130 " --> pdb=" O ASN p 72 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N VAL p 74 " --> pdb=" O LEU p 83 " (cutoff:3.500A) Processing sheet with id=128, first strand: chain 'p' and resid 61 through 63 Processing sheet with id=129, first strand: chain 'q' and resid 57 through 66 removed outlier: 3.676A pdb=" N LEU q 80 " --> pdb=" O PHE q 140 " (cutoff:3.500A) removed outlier: 5.372A pdb=" N LEU q 138 " --> pdb=" O SER q 82 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ILE q 107 " --> pdb=" O VAL q 97 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N VAL q 97 " --> pdb=" O ILE q 107 " (cutoff:3.500A) Processing sheet with id=130, first strand: chain 'r' and resid 429 through 430 Processing sheet with id=131, first strand: chain 'r' and resid 441 through 443 Processing sheet with id=132, first strand: chain 'r' and resid 458 through 459 Processing sheet with id=133, first strand: chain 't' and resid 106 through 109 Processing sheet with id=134, first strand: chain 't' and resid 207 through 212 Processing sheet with id=135, first strand: chain 't' and resid 218 through 221 Processing sheet with id=136, first strand: chain 't' and resid 218 through 221 removed outlier: 3.522A pdb=" N GLU t 372 " --> pdb=" O LYS t 345 " (cutoff:3.500A) removed outlier: 7.625A pdb=" N ALA t 381 " --> pdb=" O PRO t 397 " (cutoff:3.500A) removed outlier: 7.062A pdb=" N GLU t 383 " --> pdb=" O MET t 395 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N MET t 395 " --> pdb=" O GLU t 383 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain 't' and resid 459 through 460 Processing sheet with id=138, first strand: chain 'u' and resid 7 through 9 Processing sheet with id=139, first strand: chain 'u' and resid 49 through 57 removed outlier: 7.807A pdb=" N LYS u 126 " --> pdb=" O LEU u 76 " (cutoff:3.500A) removed outlier: 5.240A pdb=" N LEU u 76 " --> pdb=" O LYS u 126 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N ASP u 128 " --> pdb=" O VAL u 74 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N VAL u 74 " --> pdb=" O ASP u 128 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N SER u 130 " --> pdb=" O ASN u 72 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N VAL u 74 " --> pdb=" O LEU u 83 " (cutoff:3.500A) Processing sheet with id=140, first strand: chain 'u' and resid 61 through 63 Processing sheet with id=141, first strand: chain 'v' and resid 57 through 66 removed outlier: 3.676A pdb=" N LEU v 80 " --> pdb=" O PHE v 140 " (cutoff:3.500A) removed outlier: 5.373A pdb=" N LEU v 138 " --> pdb=" O SER v 82 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ILE v 107 " --> pdb=" O VAL v 97 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N VAL v 97 " --> pdb=" O ILE v 107 " (cutoff:3.500A) Processing sheet with id=142, first strand: chain 'w' and resid 429 through 430 Processing sheet with id=143, first strand: chain 'w' and resid 441 through 443 Processing sheet with id=144, first strand: chain 'w' and resid 458 through 459 6180 hydrogen bonds defined for protein. 17424 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: 64.96 Time building geometry restraints manager: 38.67 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 36265 1.33 - 1.45: 20637 1.45 - 1.57: 68030 1.57 - 1.69: 0 1.69 - 1.81: 984 Bond restraints: 125916 Sorted by residual: bond pdb=" C LEU 0 10 " pdb=" N PRO 0 11 " ideal model delta sigma weight residual 1.336 1.362 -0.027 1.08e-02 8.57e+03 6.04e+00 bond pdb=" C LEU f 10 " pdb=" N PRO f 11 " ideal model delta sigma weight residual 1.336 1.362 -0.026 1.08e-02 8.57e+03 5.84e+00 bond pdb=" C LEU J 10 " pdb=" N PRO J 11 " ideal model delta sigma weight residual 1.336 1.362 -0.026 1.08e-02 8.57e+03 5.76e+00 bond pdb=" C LEU B 10 " pdb=" N PRO B 11 " ideal model delta sigma weight residual 1.336 1.362 -0.026 1.08e-02 8.57e+03 5.75e+00 bond pdb=" C LEU 5 10 " pdb=" N PRO 5 11 " ideal model delta sigma weight residual 1.336 1.362 -0.026 1.08e-02 8.57e+03 5.75e+00 ... (remaining 125911 not shown) Histogram of bond angle deviations from ideal: 97.66 - 104.95: 1946 104.95 - 112.23: 59195 112.23 - 119.52: 45964 119.52 - 126.80: 61430 126.80 - 134.08: 1469 Bond angle restraints: 170004 Sorted by residual: angle pdb=" C ASP Z 179 " pdb=" N ILE Z 180 " pdb=" CA ILE Z 180 " ideal model delta sigma weight residual 120.24 124.14 -3.90 6.30e-01 2.52e+00 3.83e+01 angle pdb=" C ASP D 179 " pdb=" N ILE D 180 " pdb=" CA ILE D 180 " ideal model delta sigma weight residual 120.24 124.14 -3.90 6.30e-01 2.52e+00 3.82e+01 angle pdb=" C ASP e 179 " pdb=" N ILE e 180 " pdb=" CA ILE e 180 " ideal model delta sigma weight residual 120.24 124.13 -3.89 6.30e-01 2.52e+00 3.81e+01 angle pdb=" C ASP U 179 " pdb=" N ILE U 180 " pdb=" CA ILE U 180 " ideal model delta sigma weight residual 120.24 124.13 -3.89 6.30e-01 2.52e+00 3.81e+01 angle pdb=" C ASP P 179 " pdb=" N ILE P 180 " pdb=" CA ILE P 180 " ideal model delta sigma weight residual 120.24 124.12 -3.88 6.30e-01 2.52e+00 3.80e+01 ... (remaining 169999 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.87: 67977 17.87 - 35.74: 7179 35.74 - 53.60: 1416 53.60 - 71.47: 148 71.47 - 89.34: 116 Dihedral angle restraints: 76836 sinusoidal: 32220 harmonic: 44616 Sorted by residual: dihedral pdb=" CA LYS U 367 " pdb=" C LYS U 367 " pdb=" N GLU U 368 " pdb=" CA GLU U 368 " ideal model delta harmonic sigma weight residual 180.00 -154.25 -25.75 0 5.00e+00 4.00e-02 2.65e+01 dihedral pdb=" CA LYS e 367 " pdb=" C LYS e 367 " pdb=" N GLU e 368 " pdb=" CA GLU e 368 " ideal model delta harmonic sigma weight residual -180.00 -154.28 -25.72 0 5.00e+00 4.00e-02 2.65e+01 dihedral pdb=" CA LYS t 367 " pdb=" C LYS t 367 " pdb=" N GLU t 368 " pdb=" CA GLU t 368 " ideal model delta harmonic sigma weight residual -180.00 -154.28 -25.72 0 5.00e+00 4.00e-02 2.65e+01 ... (remaining 76833 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.048: 11937 0.048 - 0.097: 4770 0.097 - 0.145: 1476 0.145 - 0.194: 148 0.194 - 0.242: 41 Chirality restraints: 18372 Sorted by residual: chirality pdb=" CG LEU I 666 " pdb=" CB LEU I 666 " pdb=" CD1 LEU I 666 " pdb=" CD2 LEU I 666 " both_signs ideal model delta sigma weight residual False -2.59 -2.35 -0.24 2.00e-01 2.50e+01 1.47e+00 chirality pdb=" CG LEU Z 666 " pdb=" CB LEU Z 666 " pdb=" CD1 LEU Z 666 " pdb=" CD2 LEU Z 666 " both_signs ideal model delta sigma weight residual False -2.59 -2.35 -0.24 2.00e-01 2.50e+01 1.46e+00 chirality pdb=" CG LEU D 666 " pdb=" CB LEU D 666 " pdb=" CD1 LEU D 666 " pdb=" CD2 LEU D 666 " both_signs ideal model delta sigma weight residual False -2.59 -2.35 -0.24 2.00e-01 2.50e+01 1.45e+00 ... (remaining 18369 not shown) Planarity restraints: 22128 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLY K 205 " 0.043 5.00e-02 4.00e+02 6.56e-02 6.88e+00 pdb=" N PRO K 206 " -0.113 5.00e-02 4.00e+02 pdb=" CA PRO K 206 " 0.034 5.00e-02 4.00e+02 pdb=" CD PRO K 206 " 0.036 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY 1 205 " 0.043 5.00e-02 4.00e+02 6.56e-02 6.88e+00 pdb=" N PRO 1 206 " -0.113 5.00e-02 4.00e+02 pdb=" CA PRO 1 206 " 0.034 5.00e-02 4.00e+02 pdb=" CD PRO 1 206 " 0.036 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY l 205 " -0.043 5.00e-02 4.00e+02 6.55e-02 6.86e+00 pdb=" N PRO l 206 " 0.113 5.00e-02 4.00e+02 pdb=" CA PRO l 206 " -0.034 5.00e-02 4.00e+02 pdb=" CD PRO l 206 " -0.036 5.00e-02 4.00e+02 ... (remaining 22125 not shown) Histogram of nonbonded interaction distances: 2.19 - 2.74: 10394 2.74 - 3.28: 118055 3.28 - 3.82: 208780 3.82 - 4.36: 275154 4.36 - 4.90: 459352 Nonbonded interactions: 1071735 Sorted by model distance: nonbonded pdb=" OE2 GLU o 536 " pdb=" OH TYR t 441 " model vdw 2.194 2.440 nonbonded pdb=" OE2 GLU 9 536 " pdb=" OH TYR e 441 " model vdw 2.194 2.440 nonbonded pdb=" OE2 GLU 4 536 " pdb=" OH TYR 9 441 " model vdw 2.195 2.440 nonbonded pdb=" OE2 GLU P 536 " pdb=" OH TYR U 441 " model vdw 2.195 2.440 nonbonded pdb=" OE2 GLU j 536 " pdb=" OH TYR o 441 " model vdw 2.195 2.440 ... (remaining 1071730 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain '5' selection = chain 'B' selection = chain 'E' selection = chain 'J' selection = chain 'Q' selection = chain 'V' selection = chain 'a' selection = chain 'f' selection = chain 'k' selection = chain 'p' selection = chain 'u' } ncs_group { reference = chain '1' selection = chain '6' selection = chain 'C' selection = chain 'F' selection = chain 'K' selection = chain 'R' selection = chain 'W' selection = chain 'b' selection = chain 'g' selection = chain 'l' selection = chain 'q' selection = chain 'v' } ncs_group { reference = chain '2' selection = chain '7' selection = chain 'G' selection = chain 'L' selection = chain 'M' selection = chain 'S' selection = chain 'X' selection = chain 'c' selection = chain 'h' selection = chain 'm' selection = chain 'r' selection = chain 'w' } ncs_group { reference = chain '3' selection = chain '8' selection = chain 'H' selection = chain 'N' selection = chain 'O' selection = chain 'T' selection = chain 'Y' selection = chain 'd' selection = chain 'i' selection = chain 'n' selection = chain 's' selection = chain 'x' } ncs_group { reference = chain '4' selection = chain '9' selection = chain 'A' selection = chain 'D' selection = chain 'I' selection = chain 'P' selection = chain 'U' selection = chain 'Z' selection = chain 'e' selection = chain 'j' selection = chain 'o' selection = chain 't' } 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: 0.840 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: 0.070 Extract box with map and model: 9.700 Check model and map are aligned: 1.350 Set scattering table: 0.800 Process input model: 260.260 Find NCS groups from input model: 6.470 Set up NCS constraints: 1.680 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: 0.030 Load rotamer database and sin/cos tables:2.820 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 284.020 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8258 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 : 0.008 0.127 125916 Z= 0.540 Angle : 0.888 9.846 170004 Z= 0.483 Chirality : 0.056 0.242 18372 Planarity : 0.007 0.066 22128 Dihedral : 15.011 89.341 48036 Min Nonbonded Distance : 2.194 Molprobity Statistics. All-atom Clashscore : 7.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.90 % Favored : 97.10 % Rotamer: Outliers : 0.27 % Allowed : 4.70 % Favored : 95.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.72 (0.05), residues: 14928 helix: -3.42 (0.04), residues: 6600 sheet: -0.59 (0.12), residues: 1572 loop : -1.74 (0.07), residues: 6756 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.003 TRP t 335 HIS 0.009 0.002 HIS V 124 PHE 0.032 0.003 PHE o 7 TYR 0.040 0.003 TYR 9 420 ARG 0.021 0.001 ARG 0 16 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29856 Ramachandran restraints generated. 14928 Oldfield, 0 Emsley, 14928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29856 Ramachandran restraints generated. 14928 Oldfield, 0 Emsley, 14928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2753 residues out of total 13536 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 2717 time to evaluate : 10.219 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 9 ARG cc_start: 0.8421 (mtp-110) cc_final: 0.8193 (mtp-110) REVERT: A 73 LYS cc_start: 0.6457 (tttm) cc_final: 0.5836 (mtmt) REVERT: A 106 LYS cc_start: 0.8466 (mttt) cc_final: 0.8110 (mtmm) REVERT: A 131 GLN cc_start: 0.7991 (mm110) cc_final: 0.7773 (mm110) REVERT: A 151 LEU cc_start: 0.8662 (tp) cc_final: 0.8454 (tt) REVERT: A 228 LYS cc_start: 0.8404 (mttt) cc_final: 0.8082 (mttm) REVERT: A 265 MET cc_start: 0.8015 (ptm) cc_final: 0.7779 (ptm) REVERT: A 534 LYS cc_start: 0.8323 (tttt) cc_final: 0.8101 (ttpt) REVERT: A 643 GLN cc_start: 0.8061 (pt0) cc_final: 0.7797 (pt0) REVERT: B 1 MET cc_start: 0.8190 (ttt) cc_final: 0.7936 (ttt) REVERT: C 1 MET cc_start: 0.9365 (ptt) cc_final: 0.9088 (ptt) REVERT: C 46 ASP cc_start: 0.6497 (t70) cc_final: 0.6140 (t70) REVERT: C 49 LYS cc_start: 0.7965 (mttp) cc_final: 0.7702 (mtmt) REVERT: C 53 ASP cc_start: 0.6902 (m-30) cc_final: 0.6631 (m-30) REVERT: C 91 MET cc_start: 0.7977 (mtm) cc_final: 0.7602 (mtm) REVERT: C 126 ASN cc_start: 0.8995 (m-40) cc_final: 0.8458 (m110) REVERT: C 164 GLU cc_start: 0.8113 (mt-10) cc_final: 0.7899 (mt-10) REVERT: C 214 ASP cc_start: 0.7258 (m-30) cc_final: 0.6982 (m-30) REVERT: M 487 MET cc_start: 0.8831 (ptm) cc_final: 0.8594 (ptm) REVERT: M 517 GLU cc_start: 0.7350 (tt0) cc_final: 0.7121 (tt0) REVERT: M 532 MET cc_start: 0.8796 (mmp) cc_final: 0.8484 (mmp) REVERT: D 73 LYS cc_start: 0.6019 (tttm) cc_final: 0.5316 (mtpt) REVERT: D 89 SER cc_start: 0.9001 (m) cc_final: 0.8730 (p) REVERT: D 120 ASP cc_start: 0.7963 (m-30) cc_final: 0.7475 (m-30) REVERT: D 227 ASN cc_start: 0.7990 (t0) cc_final: 0.7539 (t0) REVERT: D 233 ASP cc_start: 0.8638 (m-30) cc_final: 0.8309 (m-30) REVERT: D 265 MET cc_start: 0.7871 (ptm) cc_final: 0.7443 (ptp) REVERT: D 389 ASN cc_start: 0.7680 (m-40) cc_final: 0.7391 (m110) REVERT: D 514 MET cc_start: 0.7673 (mmm) cc_final: 0.7364 (mmt) REVERT: D 543 ILE cc_start: 0.8587 (mt) cc_final: 0.8359 (mt) REVERT: D 602 LYS cc_start: 0.8485 (mttp) cc_final: 0.7973 (mmtm) REVERT: D 614 ARG cc_start: 0.8004 (mmp80) cc_final: 0.7733 (mmt90) REVERT: D 644 LYS cc_start: 0.8610 (mttt) cc_final: 0.8403 (mtmt) REVERT: E 51 LYS cc_start: 0.9048 (mttt) cc_final: 0.8762 (mttp) REVERT: E 128 ASP cc_start: 0.9083 (m-30) cc_final: 0.8693 (m-30) REVERT: E 132 LYS cc_start: 0.8990 (mttt) cc_final: 0.8705 (mttm) REVERT: E 159 LYS cc_start: 0.9132 (tttt) cc_final: 0.8787 (tttt) REVERT: E 219 GLU cc_start: 0.8047 (mm-30) cc_final: 0.7790 (mm-30) REVERT: E 221 ARG cc_start: 0.8007 (ttt180) cc_final: 0.7701 (ttt180) REVERT: F 9 MET cc_start: 0.8420 (mmm) cc_final: 0.8125 (tpt) REVERT: F 43 ARG cc_start: 0.7882 (mmp80) cc_final: 0.7674 (mmp80) REVERT: F 120 TYR cc_start: 0.8654 (m-80) cc_final: 0.8386 (m-80) REVERT: G 517 GLU cc_start: 0.7217 (tt0) cc_final: 0.6978 (tt0) REVERT: I 12 LEU cc_start: 0.9200 (mt) cc_final: 0.8987 (mp) REVERT: I 89 SER cc_start: 0.8736 (m) cc_final: 0.8480 (p) REVERT: I 120 ASP cc_start: 0.8081 (m-30) cc_final: 0.7415 (m-30) REVERT: I 207 GLU cc_start: 0.8513 (mm-30) cc_final: 0.8264 (mm-30) REVERT: I 233 ASP cc_start: 0.8790 (m-30) cc_final: 0.8447 (m-30) REVERT: I 390 GLU cc_start: 0.7659 (mm-30) cc_final: 0.7326 (mm-30) REVERT: I 533 ILE cc_start: 0.8859 (mm) cc_final: 0.8526 (mm) REVERT: I 600 ARG cc_start: 0.7791 (mmt180) cc_final: 0.7525 (mmt90) REVERT: I 678 LEU cc_start: 0.8889 (mt) cc_final: 0.8626 (mt) REVERT: I 684 LYS cc_start: 0.8297 (tmmt) cc_final: 0.7758 (mtmt) REVERT: I 709 GLN cc_start: 0.8096 (mm-40) cc_final: 0.7847 (mm110) REVERT: J 86 MET cc_start: 0.8593 (ttm) cc_final: 0.8368 (ttm) REVERT: J 161 GLU cc_start: 0.8491 (mm-30) cc_final: 0.8269 (mm-30) REVERT: J 225 LYS cc_start: 0.8647 (tttt) cc_final: 0.8413 (tttp) REVERT: K 5 GLU cc_start: 0.7888 (mt-10) cc_final: 0.7668 (mt-10) REVERT: K 49 LYS cc_start: 0.7740 (mttp) cc_final: 0.7298 (mtmt) REVERT: K 61 LEU cc_start: 0.9123 (mt) cc_final: 0.8915 (mt) REVERT: K 83 LYS cc_start: 0.8113 (pttt) cc_final: 0.7815 (pttm) REVERT: K 184 GLU cc_start: 0.7788 (mm-30) cc_final: 0.7398 (mm-30) REVERT: K 188 GLU cc_start: 0.8390 (pt0) cc_final: 0.8169 (pt0) REVERT: L 472 GLU cc_start: 0.8249 (pt0) cc_final: 0.7972 (pt0) REVERT: L 514 GLU cc_start: 0.8307 (tt0) cc_final: 0.7453 (tt0) REVERT: L 516 GLU cc_start: 0.8509 (tt0) cc_final: 0.8115 (tt0) REVERT: P 9 ARG cc_start: 0.8427 (mtp-110) cc_final: 0.8198 (mtp-110) REVERT: P 73 LYS cc_start: 0.6354 (tttm) cc_final: 0.5738 (mtmt) REVERT: P 106 LYS cc_start: 0.8439 (mttt) cc_final: 0.8113 (mtmm) REVERT: P 151 LEU cc_start: 0.8676 (tp) cc_final: 0.8457 (tt) REVERT: P 228 LYS cc_start: 0.8372 (mttt) cc_final: 0.8050 (mttm) REVERT: P 265 MET cc_start: 0.8054 (ptm) cc_final: 0.7824 (ptm) REVERT: P 339 ARG cc_start: 0.8847 (ttp-170) cc_final: 0.8372 (ttp80) REVERT: P 643 GLN cc_start: 0.8104 (pt0) cc_final: 0.7849 (pt0) REVERT: Q 1 MET cc_start: 0.8221 (ttt) cc_final: 0.7961 (ttt) REVERT: Q 134 ILE cc_start: 0.8932 (mt) cc_final: 0.8714 (mt) REVERT: R 1 MET cc_start: 0.9353 (ptt) cc_final: 0.9082 (ptt) REVERT: R 53 ASP cc_start: 0.6908 (m-30) cc_final: 0.6632 (m-30) REVERT: R 91 MET cc_start: 0.7898 (mtm) cc_final: 0.7517 (mtm) REVERT: R 126 ASN cc_start: 0.8961 (m-40) cc_final: 0.8413 (m110) REVERT: R 164 GLU cc_start: 0.8088 (mt-10) cc_final: 0.7884 (mt-10) REVERT: R 172 GLU cc_start: 0.7130 (mm-30) cc_final: 0.6840 (mm-30) REVERT: R 214 ASP cc_start: 0.7194 (m-30) cc_final: 0.6904 (m-30) REVERT: S 472 GLU cc_start: 0.8518 (pt0) cc_final: 0.7261 (pt0) REVERT: S 475 GLU cc_start: 0.7867 (mt-10) cc_final: 0.7653 (mt-10) REVERT: S 487 MET cc_start: 0.8850 (ptm) cc_final: 0.8572 (ptm) REVERT: S 506 LYS cc_start: 0.8623 (mmmt) cc_final: 0.8376 (mmmm) REVERT: S 516 GLU cc_start: 0.8444 (tt0) cc_final: 0.8143 (tt0) REVERT: S 532 MET cc_start: 0.8844 (mmp) cc_final: 0.8517 (mmp) REVERT: U 73 LYS cc_start: 0.5933 (tttm) cc_final: 0.5652 (mtpt) REVERT: U 89 SER cc_start: 0.9009 (m) cc_final: 0.8731 (p) REVERT: U 219 ARG cc_start: 0.8009 (mtt180) cc_final: 0.7795 (mtm180) REVERT: U 227 ASN cc_start: 0.8008 (t0) cc_final: 0.7575 (t0) REVERT: U 233 ASP cc_start: 0.8686 (m-30) cc_final: 0.8358 (m-30) REVERT: U 265 MET cc_start: 0.7917 (ptm) cc_final: 0.7464 (ptp) REVERT: U 389 ASN cc_start: 0.7690 (m-40) cc_final: 0.7431 (m110) REVERT: U 514 MET cc_start: 0.7654 (mmm) cc_final: 0.7345 (mmt) REVERT: U 543 ILE cc_start: 0.8587 (mt) cc_final: 0.8356 (mt) REVERT: U 602 LYS cc_start: 0.8492 (mttp) cc_final: 0.8087 (mmtm) REVERT: U 614 ARG cc_start: 0.8049 (mmp80) cc_final: 0.7815 (mmt90) REVERT: U 684 LYS cc_start: 0.7957 (tmmt) cc_final: 0.7752 (ttpp) REVERT: U 709 GLN cc_start: 0.8026 (mm-40) cc_final: 0.7821 (mm110) REVERT: V 128 ASP cc_start: 0.9068 (m-30) cc_final: 0.8675 (m-30) REVERT: V 132 LYS cc_start: 0.8988 (mttt) cc_final: 0.8702 (mttm) REVERT: V 159 LYS cc_start: 0.9152 (tttt) cc_final: 0.8809 (tttt) REVERT: V 219 GLU cc_start: 0.8060 (mm-30) cc_final: 0.7688 (mm-30) REVERT: W 9 MET cc_start: 0.8393 (mmm) cc_final: 0.8124 (tpt) REVERT: W 43 ARG cc_start: 0.7899 (mmp80) cc_final: 0.7494 (mmp80) REVERT: W 120 TYR cc_start: 0.8628 (m-80) cc_final: 0.8344 (m-80) REVERT: X 517 GLU cc_start: 0.7267 (tt0) cc_final: 0.7055 (tt0) REVERT: Z 12 LEU cc_start: 0.9197 (mt) cc_final: 0.8987 (mp) REVERT: Z 89 SER cc_start: 0.8740 (m) cc_final: 0.8499 (p) REVERT: Z 106 LYS cc_start: 0.8393 (mttt) cc_final: 0.8005 (mtmm) REVERT: Z 120 ASP cc_start: 0.8101 (m-30) cc_final: 0.7392 (m-30) REVERT: Z 207 GLU cc_start: 0.8534 (mm-30) cc_final: 0.8300 (mm-30) REVERT: Z 219 ARG cc_start: 0.7970 (mtt180) cc_final: 0.7658 (mtm180) REVERT: Z 233 ASP cc_start: 0.8766 (m-30) cc_final: 0.8458 (m-30) REVERT: Z 390 GLU cc_start: 0.7657 (mm-30) cc_final: 0.7333 (mm-30) REVERT: Z 533 ILE cc_start: 0.8830 (mm) cc_final: 0.8486 (mm) REVERT: Z 600 ARG cc_start: 0.7797 (mmt180) cc_final: 0.7513 (mmt90) REVERT: Z 643 GLN cc_start: 0.7869 (pt0) cc_final: 0.7553 (pt0) REVERT: Z 678 LEU cc_start: 0.8892 (mt) cc_final: 0.8641 (mt) REVERT: Z 684 LYS cc_start: 0.8321 (tmmt) cc_final: 0.7746 (mtmt) REVERT: Z 709 GLN cc_start: 0.8103 (mm-40) cc_final: 0.7821 (mm110) REVERT: 0 15 ASP cc_start: 0.7626 (OUTLIER) cc_final: 0.7404 (m-30) REVERT: 0 59 GLU cc_start: 0.7654 (pt0) cc_final: 0.7388 (pt0) REVERT: 0 86 MET cc_start: 0.8596 (ttm) cc_final: 0.8359 (ttm) REVERT: 0 183 GLU cc_start: 0.8290 (mt-10) cc_final: 0.7913 (mt-10) REVERT: 0 225 LYS cc_start: 0.8582 (tttt) cc_final: 0.8345 (tttp) REVERT: 1 49 LYS cc_start: 0.7681 (mttp) cc_final: 0.7355 (mtmt) REVERT: 1 57 GLN cc_start: 0.9317 (mt0) cc_final: 0.9009 (mt0) REVERT: 1 61 LEU cc_start: 0.9165 (mt) cc_final: 0.8962 (mt) REVERT: 1 83 LYS cc_start: 0.8152 (pttt) cc_final: 0.7843 (pttm) REVERT: 1 184 GLU cc_start: 0.7811 (mm-30) cc_final: 0.7350 (mm-30) REVERT: 1 188 GLU cc_start: 0.8419 (pt0) cc_final: 0.8199 (pt0) REVERT: 2 472 GLU cc_start: 0.8238 (pt0) cc_final: 0.7995 (pt0) REVERT: 2 514 GLU cc_start: 0.8354 (tt0) cc_final: 0.7507 (tt0) REVERT: 2 516 GLU cc_start: 0.8511 (tt0) cc_final: 0.8122 (tt0) REVERT: 3 233 MET cc_start: 0.8022 (ttm) cc_final: 0.7760 (mtt) REVERT: 4 73 LYS cc_start: 0.6313 (tttm) cc_final: 0.5698 (mtmt) REVERT: 4 106 LYS cc_start: 0.8452 (mttt) cc_final: 0.8099 (mtmm) REVERT: 4 131 GLN cc_start: 0.7984 (mm110) cc_final: 0.7780 (mm110) REVERT: 4 228 LYS cc_start: 0.8358 (mttt) cc_final: 0.8058 (mttm) REVERT: 4 263 GLU cc_start: 0.7547 (pt0) cc_final: 0.7322 (pt0) REVERT: 4 265 MET cc_start: 0.8129 (ptm) cc_final: 0.7903 (ptm) REVERT: 4 339 ARG cc_start: 0.8876 (ttp-170) cc_final: 0.8406 (ttp80) REVERT: 4 389 ASN cc_start: 0.7758 (m-40) cc_final: 0.7543 (m-40) REVERT: 4 643 GLN cc_start: 0.8031 (pt0) cc_final: 0.7762 (pt0) REVERT: 5 1 MET cc_start: 0.8227 (ttt) cc_final: 0.7955 (ttt) REVERT: 5 123 LYS cc_start: 0.8415 (tttt) cc_final: 0.8144 (tttp) REVERT: 5 132 LYS cc_start: 0.8971 (mttt) cc_final: 0.8742 (mttp) REVERT: 6 1 MET cc_start: 0.9332 (ptt) cc_final: 0.9078 (ptt) REVERT: 6 46 ASP cc_start: 0.6457 (t70) cc_final: 0.6203 (t70) REVERT: 6 53 ASP cc_start: 0.6930 (m-30) cc_final: 0.6656 (m-30) REVERT: 6 91 MET cc_start: 0.8049 (mtm) cc_final: 0.7651 (mtm) REVERT: 6 126 ASN cc_start: 0.8971 (m-40) cc_final: 0.8403 (m110) REVERT: 6 214 ASP cc_start: 0.7116 (m-30) cc_final: 0.6855 (m-30) REVERT: 7 472 GLU cc_start: 0.8533 (pt0) cc_final: 0.7253 (pt0) REVERT: 7 475 GLU cc_start: 0.7872 (mt-10) cc_final: 0.7667 (mt-10) REVERT: 7 487 MET cc_start: 0.8828 (ptm) cc_final: 0.8590 (ptm) REVERT: 7 516 GLU cc_start: 0.8484 (tt0) cc_final: 0.8174 (tt0) REVERT: 7 532 MET cc_start: 0.8873 (mmp) cc_final: 0.8540 (mmp) REVERT: 9 73 LYS cc_start: 0.6011 (tttm) cc_final: 0.5693 (mtpt) REVERT: 9 89 SER cc_start: 0.9015 (m) cc_final: 0.8739 (p) REVERT: 9 219 ARG cc_start: 0.8018 (mtt180) cc_final: 0.7810 (mtm180) REVERT: 9 227 ASN cc_start: 0.7988 (t0) cc_final: 0.7517 (t0) REVERT: 9 233 ASP cc_start: 0.8652 (m-30) cc_final: 0.8313 (m-30) REVERT: 9 389 ASN cc_start: 0.7666 (m-40) cc_final: 0.7430 (m110) REVERT: 9 489 ASP cc_start: 0.8057 (t0) cc_final: 0.7810 (t0) REVERT: 9 514 MET cc_start: 0.7662 (mmm) cc_final: 0.7367 (mmt) REVERT: 9 543 ILE cc_start: 0.8586 (mt) cc_final: 0.8358 (mt) REVERT: 9 602 LYS cc_start: 0.8501 (mttp) cc_final: 0.7986 (mmtm) REVERT: 9 614 ARG cc_start: 0.8023 (mmp80) cc_final: 0.7753 (mmt90) REVERT: a 51 LYS cc_start: 0.9072 (mttt) cc_final: 0.8787 (mttp) REVERT: a 53 GLU cc_start: 0.7916 (mm-30) cc_final: 0.7711 (mm-30) REVERT: a 128 ASP cc_start: 0.9062 (m-30) cc_final: 0.8676 (m-30) REVERT: a 132 LYS cc_start: 0.9032 (mttt) cc_final: 0.8792 (mttm) REVERT: a 159 LYS cc_start: 0.9170 (tttt) cc_final: 0.8756 (tttt) REVERT: a 219 GLU cc_start: 0.8033 (mm-30) cc_final: 0.7699 (mm-30) REVERT: a 221 ARG cc_start: 0.8015 (ttt180) cc_final: 0.7703 (ttt180) REVERT: a 229 ASP cc_start: 0.8214 (m-30) cc_final: 0.8004 (m-30) REVERT: b 9 MET cc_start: 0.8416 (mmm) cc_final: 0.8123 (tpt) REVERT: b 43 ARG cc_start: 0.7934 (mmp80) cc_final: 0.7517 (mmp80) REVERT: b 120 TYR cc_start: 0.8644 (m-80) cc_final: 0.8392 (m-80) REVERT: c 517 GLU cc_start: 0.7262 (tt0) cc_final: 0.7029 (tt0) REVERT: e 12 LEU cc_start: 0.9194 (mt) cc_final: 0.8987 (mp) REVERT: e 89 SER cc_start: 0.8659 (m) cc_final: 0.8390 (p) REVERT: e 120 ASP cc_start: 0.8110 (m-30) cc_final: 0.7407 (m-30) REVERT: e 207 GLU cc_start: 0.8553 (mm-30) cc_final: 0.8294 (mm-30) REVERT: e 219 ARG cc_start: 0.8007 (mtt180) cc_final: 0.7695 (mtm180) REVERT: e 233 ASP cc_start: 0.8715 (m-30) cc_final: 0.8405 (m-30) REVERT: e 390 GLU cc_start: 0.7643 (mm-30) cc_final: 0.7347 (mm-30) REVERT: e 533 ILE cc_start: 0.8813 (mm) cc_final: 0.8461 (mm) REVERT: e 614 ARG cc_start: 0.7780 (mmp80) cc_final: 0.7393 (mmt90) REVERT: e 643 GLN cc_start: 0.7878 (pt0) cc_final: 0.7588 (pt0) REVERT: e 678 LEU cc_start: 0.8896 (mt) cc_final: 0.8694 (mt) REVERT: e 684 LYS cc_start: 0.8327 (tmmt) cc_final: 0.7751 (mtmt) REVERT: f 15 ASP cc_start: 0.7676 (OUTLIER) cc_final: 0.7451 (m-30) REVERT: f 86 MET cc_start: 0.8593 (ttm) cc_final: 0.8378 (ttm) REVERT: f 183 GLU cc_start: 0.8314 (mt-10) cc_final: 0.7919 (mt-10) REVERT: f 225 LYS cc_start: 0.8633 (tttt) cc_final: 0.8411 (tttp) REVERT: g 49 LYS cc_start: 0.7707 (mttp) cc_final: 0.7358 (mtmt) REVERT: g 61 LEU cc_start: 0.9149 (mt) cc_final: 0.8943 (mt) REVERT: g 83 LYS cc_start: 0.8159 (pttt) cc_final: 0.7828 (pttm) REVERT: g 184 GLU cc_start: 0.7841 (mm-30) cc_final: 0.7358 (mm-30) REVERT: g 188 GLU cc_start: 0.8430 (pt0) cc_final: 0.8095 (pt0) REVERT: h 472 GLU cc_start: 0.8247 (pt0) cc_final: 0.7980 (pt0) REVERT: h 514 GLU cc_start: 0.8335 (tt0) cc_final: 0.7486 (tt0) REVERT: h 516 GLU cc_start: 0.8502 (tt0) cc_final: 0.8162 (tt0) REVERT: i 233 MET cc_start: 0.8062 (ttm) cc_final: 0.7796 (mtt) REVERT: j 73 LYS cc_start: 0.6285 (tttm) cc_final: 0.5662 (mtmt) REVERT: j 106 LYS cc_start: 0.8484 (mttt) cc_final: 0.8128 (mtmm) REVERT: j 228 LYS cc_start: 0.8411 (mttt) cc_final: 0.8037 (mttm) REVERT: j 265 MET cc_start: 0.8075 (ptm) cc_final: 0.7835 (ptm) REVERT: j 339 ARG cc_start: 0.8833 (ttp-170) cc_final: 0.8102 (ttp80) REVERT: j 389 ASN cc_start: 0.7781 (m-40) cc_final: 0.7577 (m-40) REVERT: j 643 GLN cc_start: 0.8051 (pt0) cc_final: 0.7760 (pt0) REVERT: k 1 MET cc_start: 0.8226 (ttt) cc_final: 0.7974 (ttt) REVERT: l 1 MET cc_start: 0.9338 (ptt) cc_final: 0.9081 (ptt) REVERT: l 46 ASP cc_start: 0.6480 (t70) cc_final: 0.6196 (t70) REVERT: l 53 ASP cc_start: 0.6892 (m-30) cc_final: 0.6613 (m-30) REVERT: l 91 MET cc_start: 0.8033 (mtm) cc_final: 0.7628 (mtm) REVERT: l 126 ASN cc_start: 0.9000 (m-40) cc_final: 0.8466 (m110) REVERT: l 127 ILE cc_start: 0.8396 (mt) cc_final: 0.8004 (mm) REVERT: l 214 ASP cc_start: 0.7319 (m-30) cc_final: 0.7033 (m-30) REVERT: m 472 GLU cc_start: 0.8522 (pt0) cc_final: 0.7257 (pt0) REVERT: m 487 MET cc_start: 0.8836 (ptm) cc_final: 0.8594 (ptm) REVERT: m 516 GLU cc_start: 0.8455 (tt0) cc_final: 0.8158 (tt0) REVERT: m 532 MET cc_start: 0.8821 (mmp) cc_final: 0.8482 (mmp) REVERT: o 73 LYS cc_start: 0.5944 (tttm) cc_final: 0.5656 (mtpt) REVERT: o 89 SER cc_start: 0.8979 (m) cc_final: 0.8691 (p) REVERT: o 120 ASP cc_start: 0.7991 (m-30) cc_final: 0.7474 (m-30) REVERT: o 227 ASN cc_start: 0.7964 (t0) cc_final: 0.7515 (t0) REVERT: o 233 ASP cc_start: 0.8668 (m-30) cc_final: 0.8337 (m-30) REVERT: o 265 MET cc_start: 0.7929 (ptm) cc_final: 0.7497 (ptp) REVERT: o 389 ASN cc_start: 0.7728 (m-40) cc_final: 0.7455 (m110) REVERT: o 489 ASP cc_start: 0.8052 (t0) cc_final: 0.7769 (t0) REVERT: o 514 MET cc_start: 0.7680 (mmm) cc_final: 0.7358 (mmt) REVERT: o 533 ILE cc_start: 0.9014 (mm) cc_final: 0.8800 (mm) REVERT: o 534 LYS cc_start: 0.8273 (tttt) cc_final: 0.7967 (ttpt) REVERT: o 543 ILE cc_start: 0.8606 (mt) cc_final: 0.8376 (mt) REVERT: o 602 LYS cc_start: 0.8468 (mttp) cc_final: 0.7941 (mmtm) REVERT: o 614 ARG cc_start: 0.8012 (mmp80) cc_final: 0.7701 (mmt90) REVERT: p 51 LYS cc_start: 0.9049 (mttt) cc_final: 0.8753 (mttp) REVERT: p 128 ASP cc_start: 0.9075 (m-30) cc_final: 0.8688 (m-30) REVERT: p 132 LYS cc_start: 0.9020 (mttt) cc_final: 0.8764 (mttm) REVERT: p 159 LYS cc_start: 0.9159 (tttt) cc_final: 0.8756 (tttt) REVERT: p 221 ARG cc_start: 0.7976 (ttt180) cc_final: 0.7674 (ttt180) REVERT: q 9 MET cc_start: 0.8389 (mmm) cc_final: 0.8103 (tpt) REVERT: q 43 ARG cc_start: 0.7907 (mmp80) cc_final: 0.7485 (mmp80) REVERT: q 120 TYR cc_start: 0.8663 (m-80) cc_final: 0.8407 (m-80) REVERT: q 201 LYS cc_start: 0.8574 (mtpp) cc_final: 0.8177 (mtpp) REVERT: r 517 GLU cc_start: 0.7223 (tt0) cc_final: 0.6996 (tt0) REVERT: t 12 LEU cc_start: 0.9206 (mt) cc_final: 0.8988 (mp) REVERT: t 89 SER cc_start: 0.8763 (m) cc_final: 0.8505 (p) REVERT: t 106 LYS cc_start: 0.8414 (mttt) cc_final: 0.8077 (mtmm) REVERT: t 120 ASP cc_start: 0.8109 (m-30) cc_final: 0.7382 (m-30) REVERT: t 207 GLU cc_start: 0.8535 (mm-30) cc_final: 0.8269 (mm-30) REVERT: t 219 ARG cc_start: 0.7982 (mtt180) cc_final: 0.7661 (mtm180) REVERT: t 233 ASP cc_start: 0.8772 (m-30) cc_final: 0.8433 (m-30) REVERT: t 353 GLU cc_start: 0.6928 (tm-30) cc_final: 0.6719 (tm-30) REVERT: t 390 GLU cc_start: 0.7629 (mm-30) cc_final: 0.7335 (mm-30) REVERT: t 533 ILE cc_start: 0.8939 (mm) cc_final: 0.8600 (mm) REVERT: t 600 ARG cc_start: 0.7807 (mmt180) cc_final: 0.7512 (mmt90) REVERT: t 614 ARG cc_start: 0.7724 (mmp80) cc_final: 0.7369 (mmt90) REVERT: t 678 LEU cc_start: 0.8889 (mt) cc_final: 0.8684 (mt) REVERT: t 684 LYS cc_start: 0.8311 (tmmt) cc_final: 0.7673 (mtmt) REVERT: u 86 MET cc_start: 0.8578 (ttm) cc_final: 0.8364 (ttm) REVERT: v 49 LYS cc_start: 0.7723 (mttp) cc_final: 0.7353 (mtmt) REVERT: v 61 LEU cc_start: 0.9149 (mt) cc_final: 0.8944 (mt) REVERT: v 83 LYS cc_start: 0.8170 (pttt) cc_final: 0.7849 (pttm) REVERT: v 184 GLU cc_start: 0.7844 (mm-30) cc_final: 0.7387 (mm-30) REVERT: v 188 GLU cc_start: 0.8425 (pt0) cc_final: 0.8206 (pt0) REVERT: w 472 GLU cc_start: 0.8217 (pt0) cc_final: 0.7943 (pt0) REVERT: w 514 GLU cc_start: 0.8273 (tt0) cc_final: 0.7633 (tt0) REVERT: w 516 GLU cc_start: 0.8477 (tt0) cc_final: 0.8165 (tt0) outliers start: 36 outliers final: 8 residues processed: 2753 average time/residue: 1.1583 time to fit residues: 5245.3226 Evaluate side-chains 2075 residues out of total 13536 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 2065 time to evaluate : 11.631 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 378 VAL Chi-restraints excluded: chain D residue 378 VAL Chi-restraints excluded: chain P residue 378 VAL Chi-restraints excluded: chain U residue 378 VAL Chi-restraints excluded: chain 0 residue 15 ASP Chi-restraints excluded: chain 4 residue 378 VAL Chi-restraints excluded: chain 9 residue 378 VAL Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain j residue 378 VAL Chi-restraints excluded: chain o residue 378 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1488 random chunks: chunk 1256 optimal weight: 0.9990 chunk 1127 optimal weight: 7.9990 chunk 625 optimal weight: 0.9990 chunk 385 optimal weight: 20.0000 chunk 760 optimal weight: 1.9990 chunk 602 optimal weight: 6.9990 chunk 1166 optimal weight: 0.7980 chunk 451 optimal weight: 0.9980 chunk 709 optimal weight: 6.9990 chunk 868 optimal weight: 7.9990 chunk 1351 optimal weight: 9.9990 overall best weight: 1.1586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 10 GLN A 36 ASN A 172 ASN A 676 GLN A 711 GLN A 723 ASN B 79 ASN ** B 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 124 HIS B 190 GLN M 549 HIS D 10 GLN D 30 ASN D 36 ASN D 172 ASN D 676 GLN D 711 GLN D 723 ASN ** E 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 190 GLN F 94 ASN G 549 HIS I 10 GLN I 36 ASN I 172 ASN I 521 ASN ** I 639 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 676 GLN I 711 GLN I 723 ASN ** J 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 190 GLN K 94 ASN L 549 HIS P 10 GLN P 36 ASN P 172 ASN P 362 ASN P 676 GLN P 711 GLN P 723 ASN Q 79 ASN ** Q 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 124 HIS Q 190 GLN S 549 HIS U 6 ASN U 10 GLN U 30 ASN U 36 ASN U 172 ASN U 676 GLN U 711 GLN U 723 ASN ** V 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 190 GLN W 94 ASN X 549 HIS Z 10 GLN Z 36 ASN Z 172 ASN Z 521 ASN ** Z 639 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 676 GLN Z 711 GLN Z 723 ASN 0 190 GLN 1 94 ASN 2 549 HIS 4 10 GLN 4 36 ASN 4 172 ASN 4 362 ASN 4 676 GLN 4 711 GLN 4 723 ASN 5 79 ASN ** 5 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 190 GLN 7 549 HIS 9 10 GLN 9 30 ASN 9 36 ASN 9 172 ASN 9 521 ASN 9 676 GLN 9 711 GLN 9 723 ASN ** a 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 124 HIS b 94 ASN c 549 HIS e 10 GLN e 36 ASN e 172 ASN e 521 ASN e 676 GLN e 711 GLN e 723 ASN f 190 GLN g 94 ASN h 549 HIS j 10 GLN j 36 ASN j 172 ASN j 362 ASN j 676 GLN j 711 GLN j 723 ASN k 79 ASN ** k 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 124 HIS k 190 GLN m 549 HIS o 10 GLN o 30 ASN o 36 ASN o 172 ASN o 676 GLN o 711 GLN o 723 ASN ** p 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 190 GLN q 94 ASN r 450 HIS r 549 HIS t 10 GLN t 36 ASN t 172 ASN t 521 ASN t 676 GLN t 711 GLN t 723 ASN ** u 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 190 GLN v 94 ASN w 549 HIS Total number of N/Q/H flips: 125 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8204 moved from start: 0.1788 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 125916 Z= 0.178 Angle : 0.549 9.841 170004 Z= 0.295 Chirality : 0.043 0.155 18372 Planarity : 0.005 0.064 22128 Dihedral : 5.040 49.898 16596 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 9.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.12 % Favored : 97.88 % Rotamer: Outliers : 1.39 % Allowed : 8.95 % Favored : 89.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.01 (0.06), residues: 14928 helix: -0.46 (0.06), residues: 6624 sheet: 0.22 (0.12), residues: 1548 loop : -0.97 (0.07), residues: 6756 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP I 21 HIS 0.008 0.001 HIS e 173 PHE 0.014 0.001 PHE b 140 TYR 0.012 0.001 TYR D 84 ARG 0.006 0.000 ARG E 116 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29856 Ramachandran restraints generated. 14928 Oldfield, 0 Emsley, 14928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29856 Ramachandran restraints generated. 14928 Oldfield, 0 Emsley, 14928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2518 residues out of total 13536 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 188 poor density : 2330 time to evaluate : 10.309 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 228 LYS cc_start: 0.8364 (mttt) cc_final: 0.8091 (mttm) REVERT: A 410 ARG cc_start: 0.8146 (OUTLIER) cc_final: 0.7935 (ttp-170) REVERT: A 534 LYS cc_start: 0.8300 (tttt) cc_final: 0.8015 (ttpt) REVERT: A 616 MET cc_start: 0.8223 (OUTLIER) cc_final: 0.7913 (ptm) REVERT: A 666 LEU cc_start: 0.8820 (mp) cc_final: 0.8604 (mp) REVERT: B 1 MET cc_start: 0.8230 (ttt) cc_final: 0.8010 (ttt) REVERT: B 69 ILE cc_start: 0.9173 (OUTLIER) cc_final: 0.8935 (mt) REVERT: B 153 THR cc_start: 0.8737 (t) cc_final: 0.8464 (m) REVERT: C 1 MET cc_start: 0.9317 (ptt) cc_final: 0.9000 (ptt) REVERT: C 9 MET cc_start: 0.7980 (tpt) cc_final: 0.7609 (tpp) REVERT: C 46 ASP cc_start: 0.6518 (t70) cc_final: 0.6182 (t70) REVERT: C 53 ASP cc_start: 0.6848 (m-30) cc_final: 0.6439 (m-30) REVERT: C 62 ASP cc_start: 0.8576 (m-30) cc_final: 0.8319 (m-30) REVERT: C 91 MET cc_start: 0.7897 (mtm) cc_final: 0.7555 (mtm) REVERT: C 115 MET cc_start: 0.8640 (ttt) cc_final: 0.8253 (ttt) REVERT: C 126 ASN cc_start: 0.8933 (m-40) cc_final: 0.8429 (m110) REVERT: C 202 GLU cc_start: 0.8104 (tt0) cc_final: 0.7782 (tt0) REVERT: C 214 ASP cc_start: 0.7297 (m-30) cc_final: 0.6993 (m-30) REVERT: M 506 LYS cc_start: 0.8454 (mmmt) cc_final: 0.8181 (mmmm) REVERT: M 532 MET cc_start: 0.8506 (mmp) cc_final: 0.8224 (mmt) REVERT: D 27 LEU cc_start: 0.8599 (mt) cc_final: 0.8333 (mt) REVERT: D 73 LYS cc_start: 0.6099 (tttm) cc_final: 0.5892 (mtpt) REVERT: D 106 LYS cc_start: 0.8638 (mtmm) cc_final: 0.8419 (mttm) REVERT: D 151 LEU cc_start: 0.8196 (tp) cc_final: 0.7923 (tt) REVERT: D 155 TYR cc_start: 0.7746 (m-80) cc_final: 0.7349 (m-80) REVERT: D 227 ASN cc_start: 0.7630 (t0) cc_final: 0.7140 (t0) REVERT: D 233 ASP cc_start: 0.8723 (m-30) cc_final: 0.8403 (m-30) REVERT: D 489 ASP cc_start: 0.7935 (t0) cc_final: 0.7624 (t0) REVERT: D 534 LYS cc_start: 0.8402 (tttt) cc_final: 0.8116 (ttpt) REVERT: D 602 LYS cc_start: 0.8429 (mttp) cc_final: 0.7864 (mmtm) REVERT: D 617 GLU cc_start: 0.7535 (mm-30) cc_final: 0.6696 (mt-10) REVERT: D 666 LEU cc_start: 0.8737 (mp) cc_final: 0.8067 (mt) REVERT: E 83 LEU cc_start: 0.8938 (OUTLIER) cc_final: 0.8377 (mt) REVERT: E 219 GLU cc_start: 0.7965 (mm-30) cc_final: 0.7716 (mm-30) REVERT: E 221 ARG cc_start: 0.7547 (ttt180) cc_final: 0.7284 (ttt90) REVERT: F 13 GLU cc_start: 0.7972 (mm-30) cc_final: 0.7753 (mm-30) REVERT: F 46 ASP cc_start: 0.6302 (t70) cc_final: 0.5874 (t70) REVERT: F 62 ASP cc_start: 0.8250 (m-30) cc_final: 0.7986 (m-30) REVERT: G 506 LYS cc_start: 0.8329 (mmtp) cc_final: 0.8087 (mmmt) REVERT: G 517 GLU cc_start: 0.7098 (tt0) cc_final: 0.6809 (tt0) REVERT: H 221 TYR cc_start: 0.8761 (t80) cc_final: 0.8551 (t80) REVERT: I 12 LEU cc_start: 0.9161 (mt) cc_final: 0.8926 (mp) REVERT: I 189 MET cc_start: 0.8873 (tpt) cc_final: 0.8446 (tpt) REVERT: I 233 ASP cc_start: 0.8842 (m-30) cc_final: 0.8486 (m-30) REVERT: I 390 GLU cc_start: 0.7647 (mm-30) cc_final: 0.7301 (mm-30) REVERT: I 449 ASN cc_start: 0.8864 (m-40) cc_final: 0.8627 (m-40) REVERT: I 643 GLN cc_start: 0.7994 (pt0) cc_final: 0.7634 (pt0) REVERT: I 665 LYS cc_start: 0.8301 (OUTLIER) cc_final: 0.7955 (mttm) REVERT: J 37 ASP cc_start: 0.7797 (m-30) cc_final: 0.7240 (m-30) REVERT: J 161 GLU cc_start: 0.8044 (mm-30) cc_final: 0.7825 (mm-30) REVERT: J 194 GLU cc_start: 0.8295 (tp30) cc_final: 0.8009 (tp30) REVERT: J 219 GLU cc_start: 0.8204 (mm-30) cc_final: 0.7968 (mm-30) REVERT: J 225 LYS cc_start: 0.8512 (tttt) cc_final: 0.8297 (tttp) REVERT: K 13 GLU cc_start: 0.8008 (mm-30) cc_final: 0.7802 (mm-30) REVERT: K 49 LYS cc_start: 0.7738 (mttp) cc_final: 0.7255 (mtmt) REVERT: K 83 LYS cc_start: 0.7954 (pttt) cc_final: 0.7742 (pttm) REVERT: K 184 GLU cc_start: 0.7808 (mm-30) cc_final: 0.7288 (mm-30) REVERT: K 202 GLU cc_start: 0.7952 (OUTLIER) cc_final: 0.7528 (tt0) REVERT: O 233 MET cc_start: 0.7919 (OUTLIER) cc_final: 0.7701 (mtm) REVERT: P 20 GLN cc_start: 0.8228 (tp40) cc_final: 0.8012 (tp40) REVERT: P 58 LEU cc_start: 0.8801 (tp) cc_final: 0.8574 (tt) REVERT: P 106 LYS cc_start: 0.8042 (mttt) cc_final: 0.7775 (mtmm) REVERT: P 151 LEU cc_start: 0.8617 (tp) cc_final: 0.8375 (tt) REVERT: P 228 LYS cc_start: 0.8324 (mttt) cc_final: 0.8088 (mttm) REVERT: Q 1 MET cc_start: 0.8275 (ttt) cc_final: 0.8050 (ttt) REVERT: Q 79 ASN cc_start: 0.8145 (m110) cc_final: 0.7904 (m110) REVERT: Q 153 THR cc_start: 0.8764 (t) cc_final: 0.8477 (m) REVERT: R 1 MET cc_start: 0.9310 (ptt) cc_final: 0.8983 (ptt) REVERT: R 46 ASP cc_start: 0.6506 (t70) cc_final: 0.6152 (t70) REVERT: R 53 ASP cc_start: 0.6850 (m-30) cc_final: 0.6435 (m-30) REVERT: R 62 ASP cc_start: 0.8589 (m-30) cc_final: 0.8332 (m-30) REVERT: R 91 MET cc_start: 0.7803 (mtm) cc_final: 0.7495 (mtm) REVERT: R 115 MET cc_start: 0.8621 (ttt) cc_final: 0.8233 (ttt) REVERT: R 126 ASN cc_start: 0.8908 (m-40) cc_final: 0.8369 (m110) REVERT: R 202 GLU cc_start: 0.8115 (tt0) cc_final: 0.7644 (tt0) REVERT: R 214 ASP cc_start: 0.7252 (m-30) cc_final: 0.6915 (m-30) REVERT: S 506 LYS cc_start: 0.8461 (mmmt) cc_final: 0.8145 (mmmm) REVERT: S 514 GLU cc_start: 0.8034 (tt0) cc_final: 0.7737 (tt0) REVERT: S 516 GLU cc_start: 0.8507 (tt0) cc_final: 0.8225 (tt0) REVERT: S 532 MET cc_start: 0.8557 (mmp) cc_final: 0.8344 (mmp) REVERT: U 36 ASN cc_start: 0.5011 (OUTLIER) cc_final: 0.4746 (t0) REVERT: U 151 LEU cc_start: 0.8275 (tp) cc_final: 0.8051 (tt) REVERT: U 227 ASN cc_start: 0.7665 (t0) cc_final: 0.7202 (t0) REVERT: U 233 ASP cc_start: 0.8760 (m-30) cc_final: 0.8445 (m-30) REVERT: U 489 ASP cc_start: 0.7826 (t0) cc_final: 0.7526 (t0) REVERT: U 534 LYS cc_start: 0.8402 (tttt) cc_final: 0.8079 (ttpt) REVERT: U 602 LYS cc_start: 0.8424 (mttp) cc_final: 0.7924 (mmtm) REVERT: U 617 GLU cc_start: 0.7536 (mm-30) cc_final: 0.6707 (mt-10) REVERT: U 666 LEU cc_start: 0.8712 (mp) cc_final: 0.8040 (mt) REVERT: V 83 LEU cc_start: 0.8941 (OUTLIER) cc_final: 0.8358 (mt) REVERT: V 219 GLU cc_start: 0.7963 (mm-30) cc_final: 0.7656 (mm-30) REVERT: W 46 ASP cc_start: 0.6601 (t70) cc_final: 0.6166 (t70) REVERT: W 49 LYS cc_start: 0.8095 (mttm) cc_final: 0.7589 (mmmt) REVERT: W 62 ASP cc_start: 0.8271 (m-30) cc_final: 0.8007 (m-30) REVERT: W 96 ARG cc_start: 0.9105 (tpt90) cc_final: 0.8649 (tpt170) REVERT: X 472 GLU cc_start: 0.8051 (pt0) cc_final: 0.7740 (pt0) REVERT: Z 189 MET cc_start: 0.8872 (tpt) cc_final: 0.8450 (tpt) REVERT: Z 233 ASP cc_start: 0.8849 (m-30) cc_final: 0.8511 (m-30) REVERT: Z 390 GLU cc_start: 0.7651 (mm-30) cc_final: 0.7314 (mm-30) REVERT: Z 449 ASN cc_start: 0.8825 (m-40) cc_final: 0.8593 (m-40) REVERT: Z 617 GLU cc_start: 0.8227 (mm-30) cc_final: 0.7526 (mt-10) REVERT: Z 665 LYS cc_start: 0.8293 (OUTLIER) cc_final: 0.7945 (mttm) REVERT: 0 15 ASP cc_start: 0.7113 (m-30) cc_final: 0.6839 (t70) REVERT: 0 37 ASP cc_start: 0.7815 (m-30) cc_final: 0.7265 (m-30) REVERT: 0 51 LYS cc_start: 0.8875 (mttt) cc_final: 0.8614 (mttp) REVERT: 0 183 GLU cc_start: 0.8204 (mt-10) cc_final: 0.7878 (mt-10) REVERT: 0 225 LYS cc_start: 0.8453 (tttt) cc_final: 0.8235 (tttp) REVERT: 1 49 LYS cc_start: 0.7704 (mttp) cc_final: 0.7253 (mtmt) REVERT: 1 184 GLU cc_start: 0.7825 (mm-30) cc_final: 0.7271 (mm-30) REVERT: 1 197 GLU cc_start: 0.8085 (tt0) cc_final: 0.7762 (tt0) REVERT: 1 201 LYS cc_start: 0.8081 (mtpp) cc_final: 0.7861 (tttp) REVERT: 1 202 GLU cc_start: 0.8045 (OUTLIER) cc_final: 0.7571 (tt0) REVERT: 3 233 MET cc_start: 0.7750 (ttm) cc_final: 0.7278 (mtt) REVERT: 4 20 GLN cc_start: 0.8262 (tp40) cc_final: 0.8016 (tp40) REVERT: 4 228 LYS cc_start: 0.8312 (mttt) cc_final: 0.8096 (mttm) REVERT: 4 389 ASN cc_start: 0.7634 (m-40) cc_final: 0.7424 (m-40) REVERT: 4 666 LEU cc_start: 0.8813 (mp) cc_final: 0.8604 (mp) REVERT: 5 1 MET cc_start: 0.8252 (ttt) cc_final: 0.7989 (ttt) REVERT: 5 69 ILE cc_start: 0.9095 (OUTLIER) cc_final: 0.8846 (mt) REVERT: 5 123 LYS cc_start: 0.8106 (tttt) cc_final: 0.7706 (tttp) REVERT: 5 153 THR cc_start: 0.8760 (t) cc_final: 0.8520 (m) REVERT: 6 1 MET cc_start: 0.9346 (ptt) cc_final: 0.9010 (ptt) REVERT: 6 46 ASP cc_start: 0.6524 (t70) cc_final: 0.6227 (t70) REVERT: 6 53 ASP cc_start: 0.6913 (m-30) cc_final: 0.6467 (m-30) REVERT: 6 62 ASP cc_start: 0.8578 (m-30) cc_final: 0.8140 (m-30) REVERT: 6 91 MET cc_start: 0.7973 (mtm) cc_final: 0.7616 (mtm) REVERT: 6 115 MET cc_start: 0.8665 (ttt) cc_final: 0.8296 (ttt) REVERT: 6 126 ASN cc_start: 0.8907 (m-40) cc_final: 0.8356 (m110) REVERT: 6 153 VAL cc_start: 0.9125 (m) cc_final: 0.8902 (m) REVERT: 6 202 GLU cc_start: 0.7917 (tt0) cc_final: 0.7628 (tt0) REVERT: 6 214 ASP cc_start: 0.7169 (m-30) cc_final: 0.6855 (m-30) REVERT: 7 506 LYS cc_start: 0.8484 (mmmt) cc_final: 0.8212 (mmmm) REVERT: 7 514 GLU cc_start: 0.8090 (tt0) cc_final: 0.7788 (tt0) REVERT: 7 532 MET cc_start: 0.8568 (mmp) cc_final: 0.8358 (mmp) REVERT: 9 19 LYS cc_start: 0.8023 (tttt) cc_final: 0.7414 (mmmt) REVERT: 9 36 ASN cc_start: 0.5002 (OUTLIER) cc_final: 0.4782 (t0) REVERT: 9 106 LYS cc_start: 0.8570 (mtmm) cc_final: 0.8335 (mttm) REVERT: 9 151 LEU cc_start: 0.8182 (tp) cc_final: 0.7919 (tt) REVERT: 9 155 TYR cc_start: 0.7716 (m-80) cc_final: 0.7310 (m-80) REVERT: 9 227 ASN cc_start: 0.7674 (t0) cc_final: 0.7168 (t0) REVERT: 9 233 ASP cc_start: 0.8740 (m-30) cc_final: 0.8429 (m-30) REVERT: 9 265 MET cc_start: 0.7592 (ptm) cc_final: 0.7333 (ptp) REVERT: 9 489 ASP cc_start: 0.7954 (t0) cc_final: 0.7692 (t0) REVERT: 9 602 LYS cc_start: 0.8422 (mttp) cc_final: 0.7884 (mmtm) REVERT: 9 617 GLU cc_start: 0.7602 (mm-30) cc_final: 0.6729 (mt-10) REVERT: 9 666 LEU cc_start: 0.8708 (mp) cc_final: 0.8034 (mt) REVERT: a 53 GLU cc_start: 0.7856 (mm-30) cc_final: 0.7571 (mm-30) REVERT: a 83 LEU cc_start: 0.8940 (OUTLIER) cc_final: 0.8376 (mt) REVERT: a 219 GLU cc_start: 0.7942 (mm-30) cc_final: 0.7639 (mm-30) REVERT: a 221 ARG cc_start: 0.7555 (ttt180) cc_final: 0.7306 (ttt90) REVERT: b 46 ASP cc_start: 0.6567 (t70) cc_final: 0.6187 (t70) REVERT: b 49 LYS cc_start: 0.8134 (mttm) cc_final: 0.7632 (mmmt) REVERT: b 62 ASP cc_start: 0.8244 (m-30) cc_final: 0.7981 (m-30) REVERT: b 96 ARG cc_start: 0.9109 (tpt90) cc_final: 0.8660 (tpt170) REVERT: b 182 ASP cc_start: 0.8218 (m-30) cc_final: 0.7968 (m-30) REVERT: e 189 MET cc_start: 0.8913 (tpt) cc_final: 0.8462 (tpt) REVERT: e 214 ASN cc_start: 0.8675 (t0) cc_final: 0.8316 (t0) REVERT: e 233 ASP cc_start: 0.8810 (m-30) cc_final: 0.8450 (m-30) REVERT: e 390 GLU cc_start: 0.7637 (mm-30) cc_final: 0.7312 (mm-30) REVERT: e 449 ASN cc_start: 0.8820 (m-40) cc_final: 0.8576 (m-40) REVERT: e 617 GLU cc_start: 0.8147 (mm-30) cc_final: 0.7434 (mt-10) REVERT: e 665 LYS cc_start: 0.8277 (OUTLIER) cc_final: 0.7944 (mttm) REVERT: f 37 ASP cc_start: 0.7918 (m-30) cc_final: 0.7351 (m-30) REVERT: f 51 LYS cc_start: 0.9018 (mttt) cc_final: 0.8740 (mttp) REVERT: f 183 GLU cc_start: 0.8221 (mt-10) cc_final: 0.7889 (mt-10) REVERT: f 225 LYS cc_start: 0.8507 (tttt) cc_final: 0.8297 (tttp) REVERT: g 13 GLU cc_start: 0.7929 (mm-30) cc_final: 0.7668 (tt0) REVERT: g 49 LYS cc_start: 0.7708 (mttp) cc_final: 0.7258 (mtmt) REVERT: g 184 GLU cc_start: 0.7844 (mm-30) cc_final: 0.7260 (mm-30) REVERT: i 233 MET cc_start: 0.7850 (ttm) cc_final: 0.7334 (mtt) REVERT: j 148 LEU cc_start: 0.7050 (OUTLIER) cc_final: 0.6690 (tp) REVERT: j 228 LYS cc_start: 0.8364 (mttt) cc_final: 0.8153 (mttm) REVERT: j 389 ASN cc_start: 0.7694 (m-40) cc_final: 0.7481 (m-40) REVERT: j 410 ARG cc_start: 0.8178 (OUTLIER) cc_final: 0.7946 (ttp-170) REVERT: j 616 MET cc_start: 0.8277 (OUTLIER) cc_final: 0.7979 (ptm) REVERT: j 666 LEU cc_start: 0.8792 (mp) cc_final: 0.8583 (mp) REVERT: k 1 MET cc_start: 0.8252 (ttt) cc_final: 0.8001 (ttt) REVERT: k 69 ILE cc_start: 0.9141 (OUTLIER) cc_final: 0.8939 (mt) REVERT: k 153 THR cc_start: 0.8775 (t) cc_final: 0.8510 (m) REVERT: k 168 ASP cc_start: 0.8261 (m-30) cc_final: 0.8014 (m-30) REVERT: l 1 MET cc_start: 0.9344 (ptt) cc_final: 0.9010 (ptt) REVERT: l 46 ASP cc_start: 0.6534 (t70) cc_final: 0.6243 (t70) REVERT: l 53 ASP cc_start: 0.6868 (m-30) cc_final: 0.6424 (m-30) REVERT: l 62 ASP cc_start: 0.8583 (m-30) cc_final: 0.8152 (m-30) REVERT: l 91 MET cc_start: 0.7953 (mtm) cc_final: 0.7598 (mtm) REVERT: l 115 MET cc_start: 0.8685 (ttt) cc_final: 0.8300 (ttt) REVERT: l 126 ASN cc_start: 0.8933 (m-40) cc_final: 0.8406 (m110) REVERT: l 127 ILE cc_start: 0.8321 (mt) cc_final: 0.7906 (mm) REVERT: l 153 VAL cc_start: 0.9099 (m) cc_final: 0.8878 (m) REVERT: l 172 GLU cc_start: 0.7299 (mm-30) cc_final: 0.7076 (mm-30) REVERT: l 202 GLU cc_start: 0.8228 (tt0) cc_final: 0.7864 (tt0) REVERT: l 214 ASP cc_start: 0.7351 (m-30) cc_final: 0.7059 (m-30) REVERT: m 506 LYS cc_start: 0.8468 (mmmt) cc_final: 0.8188 (mmmm) REVERT: m 514 GLU cc_start: 0.8198 (tt0) cc_final: 0.7864 (tt0) REVERT: m 532 MET cc_start: 0.8529 (mmp) cc_final: 0.8305 (mmp) REVERT: o 19 LYS cc_start: 0.8082 (tttt) cc_final: 0.7433 (mmmt) REVERT: o 27 LEU cc_start: 0.8646 (mt) cc_final: 0.8388 (mt) REVERT: o 106 LYS cc_start: 0.8607 (mtmm) cc_final: 0.8368 (mttm) REVERT: o 151 LEU cc_start: 0.8173 (tp) cc_final: 0.7909 (tt) REVERT: o 155 TYR cc_start: 0.7709 (m-80) cc_final: 0.7354 (m-80) REVERT: o 227 ASN cc_start: 0.7603 (t0) cc_final: 0.7097 (t0) REVERT: o 233 ASP cc_start: 0.8754 (m-30) cc_final: 0.8423 (m-30) REVERT: o 489 ASP cc_start: 0.7949 (t0) cc_final: 0.7660 (t0) REVERT: o 533 ILE cc_start: 0.9006 (mm) cc_final: 0.8730 (mm) REVERT: o 534 LYS cc_start: 0.8272 (tttt) cc_final: 0.7960 (ttpt) REVERT: o 602 LYS cc_start: 0.8395 (mttp) cc_final: 0.7837 (mmtm) REVERT: o 666 LEU cc_start: 0.8702 (mp) cc_final: 0.8019 (mt) REVERT: p 83 LEU cc_start: 0.8920 (OUTLIER) cc_final: 0.8355 (mt) REVERT: q 46 ASP cc_start: 0.6567 (t70) cc_final: 0.6177 (t70) REVERT: q 49 LYS cc_start: 0.8092 (mttm) cc_final: 0.7614 (mmmt) REVERT: q 62 ASP cc_start: 0.8277 (m-30) cc_final: 0.8005 (m-30) REVERT: q 83 LYS cc_start: 0.7785 (pttp) cc_final: 0.7452 (ptpt) REVERT: q 96 ARG cc_start: 0.9086 (tpt90) cc_final: 0.8636 (tpt170) REVERT: q 182 ASP cc_start: 0.8203 (m-30) cc_final: 0.7947 (m-30) REVERT: r 472 GLU cc_start: 0.8176 (pt0) cc_final: 0.7835 (pt0) REVERT: t 189 MET cc_start: 0.8879 (tpt) cc_final: 0.8438 (tpt) REVERT: t 233 ASP cc_start: 0.8816 (m-30) cc_final: 0.8457 (m-30) REVERT: t 390 GLU cc_start: 0.7625 (mm-30) cc_final: 0.7321 (mm-30) REVERT: t 449 ASN cc_start: 0.8866 (m-40) cc_final: 0.8642 (m-40) REVERT: t 617 GLU cc_start: 0.8113 (mm-30) cc_final: 0.7420 (mt-10) REVERT: t 643 GLN cc_start: 0.7952 (pt0) cc_final: 0.7588 (pt0) REVERT: t 665 LYS cc_start: 0.8276 (OUTLIER) cc_final: 0.7943 (mttm) REVERT: u 37 ASP cc_start: 0.7832 (m-30) cc_final: 0.7279 (m-30) REVERT: u 51 LYS cc_start: 0.8969 (mttt) cc_final: 0.8700 (mttp) REVERT: u 183 GLU cc_start: 0.8234 (mt-10) cc_final: 0.7940 (mt-10) REVERT: v 49 LYS cc_start: 0.7812 (mttp) cc_final: 0.7300 (mtmt) REVERT: v 184 GLU cc_start: 0.7846 (mm-30) cc_final: 0.7299 (mm-30) REVERT: v 197 GLU cc_start: 0.8098 (tt0) cc_final: 0.7839 (tt0) REVERT: w 506 LYS cc_start: 0.8424 (mmtp) cc_final: 0.7556 (mtpp) outliers start: 188 outliers final: 70 residues processed: 2443 average time/residue: 1.2002 time to fit residues: 4973.9909 Evaluate side-chains 2155 residues out of total 13536 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 91 poor density : 2064 time to evaluate : 10.195 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 LYS Chi-restraints excluded: chain A residue 410 ARG Chi-restraints excluded: chain A residue 616 MET Chi-restraints excluded: chain B residue 24 THR Chi-restraints excluded: chain B residue 69 ILE Chi-restraints excluded: chain B residue 117 VAL Chi-restraints excluded: chain B residue 137 ASP Chi-restraints excluded: chain B residue 172 ILE Chi-restraints excluded: chain D residue 353 GLU Chi-restraints excluded: chain D residue 378 VAL Chi-restraints excluded: chain E residue 24 THR Chi-restraints excluded: chain E residue 56 ASP Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain E residue 117 VAL Chi-restraints excluded: chain E residue 122 ILE Chi-restraints excluded: chain E residue 137 ASP Chi-restraints excluded: chain E residue 172 ILE Chi-restraints excluded: chain F residue 135 ASP Chi-restraints excluded: chain I residue 36 ASN Chi-restraints excluded: chain I residue 665 LYS Chi-restraints excluded: chain J residue 172 ILE Chi-restraints excluded: chain K residue 135 ASP Chi-restraints excluded: chain K residue 202 GLU Chi-restraints excluded: chain O residue 233 MET Chi-restraints excluded: chain P residue 16 LYS Chi-restraints excluded: chain Q residue 24 THR Chi-restraints excluded: chain Q residue 117 VAL Chi-restraints excluded: chain Q residue 137 ASP Chi-restraints excluded: chain Q residue 172 ILE Chi-restraints excluded: chain R residue 135 ASP Chi-restraints excluded: chain U residue 36 ASN Chi-restraints excluded: chain U residue 228 LYS Chi-restraints excluded: chain U residue 353 GLU Chi-restraints excluded: chain U residue 378 VAL Chi-restraints excluded: chain V residue 24 THR Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 83 LEU Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 122 ILE Chi-restraints excluded: chain V residue 137 ASP Chi-restraints excluded: chain V residue 172 ILE Chi-restraints excluded: chain W residue 135 ASP Chi-restraints excluded: chain Z residue 43 SER Chi-restraints excluded: chain Z residue 665 LYS Chi-restraints excluded: chain 0 residue 172 ILE Chi-restraints excluded: chain 1 residue 135 ASP Chi-restraints excluded: chain 1 residue 202 GLU Chi-restraints excluded: chain 4 residue 16 LYS Chi-restraints excluded: chain 4 residue 151 LEU Chi-restraints excluded: chain 5 residue 24 THR Chi-restraints excluded: chain 5 residue 69 ILE Chi-restraints excluded: chain 5 residue 117 VAL Chi-restraints excluded: chain 5 residue 137 ASP Chi-restraints excluded: chain 5 residue 172 ILE Chi-restraints excluded: chain 9 residue 36 ASN Chi-restraints excluded: chain 9 residue 353 GLU Chi-restraints excluded: chain 9 residue 378 VAL Chi-restraints excluded: chain a residue 56 ASP Chi-restraints excluded: chain a residue 83 LEU Chi-restraints excluded: chain a residue 117 VAL Chi-restraints excluded: chain a residue 122 ILE Chi-restraints excluded: chain a residue 137 ASP Chi-restraints excluded: chain a residue 172 ILE Chi-restraints excluded: chain b residue 135 ASP Chi-restraints excluded: chain e residue 665 LYS Chi-restraints excluded: chain f residue 172 ILE Chi-restraints excluded: chain g residue 135 ASP Chi-restraints excluded: chain j residue 16 LYS Chi-restraints excluded: chain j residue 148 LEU Chi-restraints excluded: chain j residue 151 LEU Chi-restraints excluded: chain j residue 410 ARG Chi-restraints excluded: chain j residue 616 MET Chi-restraints excluded: chain k residue 24 THR Chi-restraints excluded: chain k residue 69 ILE Chi-restraints excluded: chain k residue 117 VAL Chi-restraints excluded: chain k residue 137 ASP Chi-restraints excluded: chain k residue 172 ILE Chi-restraints excluded: chain o residue 353 GLU Chi-restraints excluded: chain o residue 378 VAL Chi-restraints excluded: chain p residue 56 ASP Chi-restraints excluded: chain p residue 83 LEU Chi-restraints excluded: chain p residue 117 VAL Chi-restraints excluded: chain p residue 122 ILE Chi-restraints excluded: chain p residue 137 ASP Chi-restraints excluded: chain p residue 172 ILE Chi-restraints excluded: chain q residue 135 ASP Chi-restraints excluded: chain t residue 43 SER Chi-restraints excluded: chain t residue 665 LYS Chi-restraints excluded: chain u residue 146 ASP Chi-restraints excluded: chain u residue 172 ILE Chi-restraints excluded: chain v residue 135 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1488 random chunks: chunk 750 optimal weight: 7.9990 chunk 419 optimal weight: 10.0000 chunk 1124 optimal weight: 2.9990 chunk 920 optimal weight: 5.9990 chunk 372 optimal weight: 8.9990 chunk 1353 optimal weight: 20.0000 chunk 1462 optimal weight: 7.9990 chunk 1205 optimal weight: 6.9990 chunk 1342 optimal weight: 5.9990 chunk 461 optimal weight: 5.9990 chunk 1085 optimal weight: 7.9990 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 6 ASN A 36 ASN A 172 ASN ** A 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 147 ASN B 192 ASN C 50 GLN M 539 GLN M 549 HIS D 6 ASN D 82 GLN D 172 ASN D 200 GLN D 389 ASN D 401 GLN D 639 GLN ** D 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 89 ASN ** E 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 147 ASN E 190 GLN G 539 GLN G 549 HIS I 6 ASN I 36 ASN I 401 GLN I 521 ASN ** I 639 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 89 ASN ** J 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 147 ASN K 50 GLN K 94 ASN L 549 HIS P 6 ASN ** P 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 147 ASN Q 192 ASN R 50 GLN S 539 GLN S 549 HIS U 6 ASN U 36 ASN U 82 GLN U 172 ASN U 200 GLN U 389 ASN U 401 GLN U 639 GLN ** U 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 89 ASN ** V 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 147 ASN V 190 GLN X 539 GLN X 549 HIS Z 6 ASN Z 36 ASN Z 401 GLN Z 521 ASN ** Z 639 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 709 GLN ** Z 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 89 ASN ** 0 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 147 ASN 1 50 GLN 2 549 HIS 4 6 ASN 4 36 ASN 4 172 ASN ** 4 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 147 ASN 5 192 ASN 6 50 GLN 7 539 GLN 7 549 HIS 9 6 ASN 9 36 ASN 9 82 GLN 9 172 ASN 9 200 GLN 9 389 ASN 9 401 GLN 9 639 GLN a 89 ASN a 147 ASN ** c 539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 549 HIS e 6 ASN e 401 GLN ** e 639 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 89 ASN ** f 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 147 ASN g 50 GLN h 549 HIS j 6 ASN j 36 ASN j 172 ASN ** j 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 147 ASN l 50 GLN ** m 539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 549 HIS o 6 ASN o 82 GLN o 172 ASN o 389 ASN o 401 GLN o 639 GLN ** o 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 147 ASN p 190 GLN r 539 GLN r 549 HIS t 6 ASN t 36 ASN t 401 GLN t 521 ASN ** t 639 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 89 ASN ** u 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 147 ASN v 50 GLN w 549 HIS Total number of N/Q/H flips: 106 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8316 moved from start: 0.2072 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.123 125916 Z= 0.510 Angle : 0.738 14.495 170004 Z= 0.382 Chirality : 0.052 0.175 18372 Planarity : 0.006 0.063 22128 Dihedral : 5.536 58.132 16588 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 10.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.01 % Favored : 96.99 % Rotamer: Outliers : 2.82 % Allowed : 11.50 % Favored : 85.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.32 (0.06), residues: 14928 helix: 0.42 (0.06), residues: 6624 sheet: 0.36 (0.12), residues: 1548 loop : -0.93 (0.07), residues: 6756 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.003 TRP j 335 HIS 0.009 0.002 HIS j 173 PHE 0.026 0.003 PHE 5 119 TYR 0.024 0.002 TYR U 37 ARG 0.008 0.001 ARG v 112 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29856 Ramachandran restraints generated. 14928 Oldfield, 0 Emsley, 14928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29856 Ramachandran restraints generated. 14928 Oldfield, 0 Emsley, 14928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2462 residues out of total 13536 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 382 poor density : 2080 time to evaluate : 10.356 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 106 LYS cc_start: 0.8261 (mttm) cc_final: 0.7836 (mtmm) REVERT: A 155 TYR cc_start: 0.8349 (m-80) cc_final: 0.8114 (m-80) REVERT: A 172 ASN cc_start: 0.8919 (t0) cc_final: 0.8638 (t0) REVERT: A 228 LYS cc_start: 0.8476 (mttt) cc_final: 0.8205 (mttm) REVERT: A 534 LYS cc_start: 0.8444 (tttt) cc_final: 0.8115 (ttpt) REVERT: A 616 MET cc_start: 0.8446 (ptm) cc_final: 0.8135 (ptm) REVERT: A 666 LEU cc_start: 0.8854 (mp) cc_final: 0.8623 (mp) REVERT: C 1 MET cc_start: 0.9388 (ptt) cc_final: 0.9129 (ptt) REVERT: C 46 ASP cc_start: 0.6867 (t70) cc_final: 0.6483 (t0) REVERT: C 53 ASP cc_start: 0.6915 (m-30) cc_final: 0.6623 (m-30) REVERT: C 91 MET cc_start: 0.7948 (mtm) cc_final: 0.7552 (mtm) REVERT: C 126 ASN cc_start: 0.8993 (m-40) cc_final: 0.8480 (m110) REVERT: C 172 GLU cc_start: 0.7296 (mm-30) cc_final: 0.6912 (mm-30) REVERT: C 202 GLU cc_start: 0.8223 (OUTLIER) cc_final: 0.7931 (tt0) REVERT: C 214 ASP cc_start: 0.7418 (m-30) cc_final: 0.6942 (m-30) REVERT: M 514 GLU cc_start: 0.8660 (tt0) cc_final: 0.7962 (tt0) REVERT: M 516 GLU cc_start: 0.8342 (tt0) cc_final: 0.7989 (tt0) REVERT: D 73 LYS cc_start: 0.5983 (tttm) cc_final: 0.5599 (mtpt) REVERT: D 120 ASP cc_start: 0.8180 (m-30) cc_final: 0.7597 (m-30) REVERT: D 151 LEU cc_start: 0.8369 (tp) cc_final: 0.8115 (tt) REVERT: D 155 TYR cc_start: 0.7758 (m-80) cc_final: 0.7520 (m-80) REVERT: D 227 ASN cc_start: 0.7861 (t0) cc_final: 0.7561 (m-40) REVERT: D 233 ASP cc_start: 0.8820 (m-30) cc_final: 0.8572 (m-30) REVERT: D 514 MET cc_start: 0.8443 (mmt) cc_final: 0.7698 (mmt) REVERT: D 547 ARG cc_start: 0.8203 (OUTLIER) cc_final: 0.3657 (tmt-80) REVERT: D 666 LEU cc_start: 0.8768 (mp) cc_final: 0.8043 (mt) REVERT: E 221 ARG cc_start: 0.8024 (ttt180) cc_final: 0.7719 (ttt180) REVERT: F 161 ASP cc_start: 0.8796 (OUTLIER) cc_final: 0.8215 (t70) REVERT: G 506 LYS cc_start: 0.8422 (mmtp) cc_final: 0.8071 (mmmt) REVERT: G 514 GLU cc_start: 0.8720 (tt0) cc_final: 0.7902 (tt0) REVERT: I 89 SER cc_start: 0.8820 (m) cc_final: 0.8422 (p) REVERT: I 120 ASP cc_start: 0.7955 (m-30) cc_final: 0.7274 (m-30) REVERT: I 233 ASP cc_start: 0.9025 (m-30) cc_final: 0.8673 (m-30) REVERT: I 390 GLU cc_start: 0.7774 (mm-30) cc_final: 0.7411 (mm-30) REVERT: I 410 ARG cc_start: 0.8284 (mtp180) cc_final: 0.8048 (mtp180) REVERT: I 533 ILE cc_start: 0.8871 (mm) cc_final: 0.8603 (mm) REVERT: I 648 LEU cc_start: 0.8850 (tp) cc_final: 0.8571 (tp) REVERT: I 650 GLN cc_start: 0.7389 (mt0) cc_final: 0.7102 (mm-40) REVERT: J 64 LEU cc_start: 0.8730 (OUTLIER) cc_final: 0.8360 (mp) REVERT: J 86 MET cc_start: 0.8710 (ttm) cc_final: 0.8456 (ttm) REVERT: J 161 GLU cc_start: 0.8205 (mm-30) cc_final: 0.7825 (mm-30) REVERT: J 219 GLU cc_start: 0.8279 (mm-30) cc_final: 0.8060 (mm-30) REVERT: J 225 LYS cc_start: 0.8668 (tttt) cc_final: 0.8413 (tttp) REVERT: K 83 LYS cc_start: 0.8001 (pttt) cc_final: 0.7770 (pttm) REVERT: K 104 GLN cc_start: 0.8845 (mt0) cc_final: 0.8642 (mt0) REVERT: K 161 ASP cc_start: 0.8617 (OUTLIER) cc_final: 0.8350 (t70) REVERT: K 184 GLU cc_start: 0.7912 (mm-30) cc_final: 0.7431 (mm-30) REVERT: K 197 GLU cc_start: 0.8181 (tt0) cc_final: 0.7797 (tt0) REVERT: K 202 GLU cc_start: 0.8185 (OUTLIER) cc_final: 0.7668 (tt0) REVERT: L 472 GLU cc_start: 0.8092 (pt0) cc_final: 0.7876 (pt0) REVERT: L 516 GLU cc_start: 0.8540 (tt0) cc_final: 0.8178 (tt0) REVERT: P 73 LYS cc_start: 0.6263 (tttm) cc_final: 0.5424 (mtmt) REVERT: P 106 LYS cc_start: 0.8156 (mttt) cc_final: 0.7856 (mtmm) REVERT: P 172 ASN cc_start: 0.9091 (t0) cc_final: 0.8750 (t0) REVERT: P 228 LYS cc_start: 0.8498 (mttt) cc_final: 0.8256 (mttm) REVERT: P 617 GLU cc_start: 0.8151 (mm-30) cc_final: 0.7776 (mm-30) REVERT: P 666 LEU cc_start: 0.8982 (mp) cc_final: 0.8606 (mt) REVERT: Q 79 ASN cc_start: 0.8275 (m110) cc_final: 0.7933 (m110) REVERT: R 1 MET cc_start: 0.9382 (ptt) cc_final: 0.9132 (ptt) REVERT: R 46 ASP cc_start: 0.6823 (t70) cc_final: 0.6441 (t0) REVERT: R 53 ASP cc_start: 0.6891 (m-30) cc_final: 0.6627 (m-30) REVERT: R 126 ASN cc_start: 0.8973 (m-40) cc_final: 0.8438 (m-40) REVERT: R 202 GLU cc_start: 0.8113 (OUTLIER) cc_final: 0.7673 (tt0) REVERT: R 214 ASP cc_start: 0.7305 (m-30) cc_final: 0.6866 (m-30) REVERT: S 506 LYS cc_start: 0.8633 (mmmt) cc_final: 0.8267 (mmmm) REVERT: S 516 GLU cc_start: 0.8454 (tt0) cc_final: 0.8049 (tt0) REVERT: U 19 LYS cc_start: 0.8518 (tttt) cc_final: 0.8154 (tttm) REVERT: U 36 ASN cc_start: 0.6146 (OUTLIER) cc_final: 0.5529 (t0) REVERT: U 120 ASP cc_start: 0.8197 (m-30) cc_final: 0.7603 (m-30) REVERT: U 227 ASN cc_start: 0.7769 (t0) cc_final: 0.7482 (m-40) REVERT: U 233 ASP cc_start: 0.8850 (m-30) cc_final: 0.8621 (m-30) REVERT: U 547 ARG cc_start: 0.8211 (OUTLIER) cc_final: 0.3530 (tmt-80) REVERT: U 614 ARG cc_start: 0.8184 (mmp80) cc_final: 0.7854 (mmt90) REVERT: U 666 LEU cc_start: 0.8781 (mp) cc_final: 0.8071 (mt) REVERT: X 472 GLU cc_start: 0.8160 (pt0) cc_final: 0.7901 (pt0) REVERT: X 475 GLU cc_start: 0.7753 (mt-10) cc_final: 0.7521 (mt-10) REVERT: Z 36 ASN cc_start: 0.5726 (OUTLIER) cc_final: 0.4744 (t0) REVERT: Z 120 ASP cc_start: 0.7953 (m-30) cc_final: 0.7236 (m-30) REVERT: Z 233 ASP cc_start: 0.9023 (m-30) cc_final: 0.8671 (m-30) REVERT: Z 390 GLU cc_start: 0.7759 (mm-30) cc_final: 0.7396 (mm-30) REVERT: Z 533 ILE cc_start: 0.8841 (mm) cc_final: 0.8567 (mm) REVERT: Z 684 LYS cc_start: 0.7968 (tmmt) cc_final: 0.7701 (tttt) REVERT: 0 15 ASP cc_start: 0.7545 (OUTLIER) cc_final: 0.7223 (t70) REVERT: 0 51 LYS cc_start: 0.8850 (mttt) cc_final: 0.8642 (mttp) REVERT: 0 64 LEU cc_start: 0.8728 (OUTLIER) cc_final: 0.8439 (mp) REVERT: 0 86 MET cc_start: 0.8703 (ttm) cc_final: 0.8451 (ttm) REVERT: 0 183 GLU cc_start: 0.8237 (mt-10) cc_final: 0.7861 (mt-10) REVERT: 0 225 LYS cc_start: 0.8605 (tttt) cc_final: 0.8365 (tttp) REVERT: 1 49 LYS cc_start: 0.7956 (mttp) cc_final: 0.7509 (mtmt) REVERT: 1 184 GLU cc_start: 0.7845 (mm-30) cc_final: 0.7380 (mm-30) REVERT: 1 201 LYS cc_start: 0.8431 (mtpp) cc_final: 0.7858 (tttp) REVERT: 1 202 GLU cc_start: 0.8178 (OUTLIER) cc_final: 0.7721 (tt0) REVERT: 2 516 GLU cc_start: 0.8564 (tt0) cc_final: 0.8175 (tt0) REVERT: 4 73 LYS cc_start: 0.6295 (tttm) cc_final: 0.5434 (mtmt) REVERT: 4 131 GLN cc_start: 0.7819 (mm-40) cc_final: 0.7611 (mt0) REVERT: 4 155 TYR cc_start: 0.8027 (m-80) cc_final: 0.7735 (m-80) REVERT: 4 228 LYS cc_start: 0.8497 (mttt) cc_final: 0.8229 (mttm) REVERT: 4 617 GLU cc_start: 0.8025 (mm-30) cc_final: 0.7765 (mm-30) REVERT: 4 666 LEU cc_start: 0.8856 (mp) cc_final: 0.8598 (mp) REVERT: 4 684 LYS cc_start: 0.7892 (tmmt) cc_final: 0.7662 (ttpp) REVERT: 5 123 LYS cc_start: 0.8361 (tttt) cc_final: 0.7954 (tttp) REVERT: 6 1 MET cc_start: 0.9409 (ptt) cc_final: 0.9147 (ptt) REVERT: 6 46 ASP cc_start: 0.6886 (t70) cc_final: 0.6586 (t0) REVERT: 6 53 ASP cc_start: 0.6993 (m-30) cc_final: 0.6681 (m-30) REVERT: 6 91 MET cc_start: 0.8034 (mtm) cc_final: 0.7635 (mtm) REVERT: 6 126 ASN cc_start: 0.8967 (m-40) cc_final: 0.8414 (m-40) REVERT: 6 172 GLU cc_start: 0.7436 (mm-30) cc_final: 0.7045 (mm-30) REVERT: 6 202 GLU cc_start: 0.8145 (OUTLIER) cc_final: 0.7708 (tt0) REVERT: 6 214 ASP cc_start: 0.7288 (m-30) cc_final: 0.6815 (m-30) REVERT: 7 516 GLU cc_start: 0.8454 (tt0) cc_final: 0.8083 (tt0) REVERT: 9 19 LYS cc_start: 0.8469 (tttt) cc_final: 0.8089 (tttm) REVERT: 9 36 ASN cc_start: 0.6143 (OUTLIER) cc_final: 0.5499 (t0) REVERT: 9 120 ASP cc_start: 0.8195 (m-30) cc_final: 0.7613 (m-30) REVERT: 9 151 LEU cc_start: 0.8341 (tp) cc_final: 0.8118 (tt) REVERT: 9 155 TYR cc_start: 0.7685 (m-80) cc_final: 0.7437 (m-80) REVERT: 9 227 ASN cc_start: 0.7850 (t0) cc_final: 0.7558 (m-40) REVERT: 9 233 ASP cc_start: 0.8830 (m-30) cc_final: 0.8567 (m-30) REVERT: 9 514 MET cc_start: 0.8425 (mmt) cc_final: 0.7715 (mmt) REVERT: 9 547 ARG cc_start: 0.8179 (OUTLIER) cc_final: 0.3764 (tmt-80) REVERT: 9 614 ARG cc_start: 0.8161 (mmp80) cc_final: 0.7880 (mmt90) REVERT: 9 666 LEU cc_start: 0.8733 (mp) cc_final: 0.8000 (mt) REVERT: a 53 GLU cc_start: 0.7960 (mm-30) cc_final: 0.7594 (mm-30) REVERT: a 221 ARG cc_start: 0.8017 (ttt180) cc_final: 0.7710 (ttt180) REVERT: c 475 GLU cc_start: 0.7624 (mt-10) cc_final: 0.7297 (mt-10) REVERT: c 514 GLU cc_start: 0.8695 (tt0) cc_final: 0.8066 (tt0) REVERT: e 120 ASP cc_start: 0.7991 (m-30) cc_final: 0.7282 (m-30) REVERT: e 533 ILE cc_start: 0.8820 (mm) cc_final: 0.8550 (mm) REVERT: e 566 GLN cc_start: 0.7686 (mm110) cc_final: 0.7444 (mm110) REVERT: e 617 GLU cc_start: 0.8155 (mm-30) cc_final: 0.7523 (mt-10) REVERT: e 677 ARG cc_start: 0.8260 (mmt180) cc_final: 0.7982 (mmt180) REVERT: f 51 LYS cc_start: 0.8950 (mttt) cc_final: 0.8742 (mttp) REVERT: f 64 LEU cc_start: 0.8727 (OUTLIER) cc_final: 0.8414 (mp) REVERT: f 86 MET cc_start: 0.8712 (ttm) cc_final: 0.8466 (ttm) REVERT: f 116 ARG cc_start: 0.8600 (mtp180) cc_final: 0.8254 (mmm-85) REVERT: f 183 GLU cc_start: 0.8262 (mt-10) cc_final: 0.7865 (mt-10) REVERT: f 234 ARG cc_start: 0.7854 (mtt-85) cc_final: 0.7459 (mtt-85) REVERT: g 49 LYS cc_start: 0.7956 (mttp) cc_final: 0.7496 (mtmt) REVERT: g 184 GLU cc_start: 0.7858 (mm-30) cc_final: 0.7378 (mm-30) REVERT: h 472 GLU cc_start: 0.8074 (pt0) cc_final: 0.7873 (pt0) REVERT: h 516 GLU cc_start: 0.8646 (tt0) cc_final: 0.8252 (tt0) REVERT: i 233 MET cc_start: 0.7891 (ttm) cc_final: 0.7486 (mtt) REVERT: j 73 LYS cc_start: 0.6214 (tttm) cc_final: 0.5401 (mtmt) REVERT: j 106 LYS cc_start: 0.8310 (mttm) cc_final: 0.7876 (mtmm) REVERT: j 155 TYR cc_start: 0.8024 (m-80) cc_final: 0.7749 (m-80) REVERT: j 172 ASN cc_start: 0.8912 (t0) cc_final: 0.8626 (t0) REVERT: j 228 LYS cc_start: 0.8458 (mttt) cc_final: 0.8230 (mttm) REVERT: j 616 MET cc_start: 0.8493 (ptm) cc_final: 0.8231 (ptm) REVERT: j 666 LEU cc_start: 0.8829 (mp) cc_final: 0.8588 (mp) REVERT: l 1 MET cc_start: 0.9412 (ptt) cc_final: 0.9177 (ptt) REVERT: l 46 ASP cc_start: 0.6906 (t70) cc_final: 0.6602 (t0) REVERT: l 53 ASP cc_start: 0.6944 (m-30) cc_final: 0.6643 (m-30) REVERT: l 91 MET cc_start: 0.8038 (mtm) cc_final: 0.7639 (mtm) REVERT: l 126 ASN cc_start: 0.8924 (m-40) cc_final: 0.8432 (m110) REVERT: l 127 ILE cc_start: 0.8474 (mt) cc_final: 0.8159 (mm) REVERT: l 172 GLU cc_start: 0.7378 (mm-30) cc_final: 0.6980 (mm-30) REVERT: l 202 GLU cc_start: 0.8303 (OUTLIER) cc_final: 0.7878 (tt0) REVERT: l 214 ASP cc_start: 0.7484 (m-30) cc_final: 0.7004 (m-30) REVERT: m 516 GLU cc_start: 0.8410 (tt0) cc_final: 0.8032 (tt0) REVERT: o 120 ASP cc_start: 0.8195 (m-30) cc_final: 0.7602 (m-30) REVERT: o 151 LEU cc_start: 0.8353 (tp) cc_final: 0.8122 (tt) REVERT: o 155 TYR cc_start: 0.7683 (m-80) cc_final: 0.7427 (m-80) REVERT: o 227 ASN cc_start: 0.7826 (t0) cc_final: 0.7549 (m-40) REVERT: o 233 ASP cc_start: 0.8834 (m-30) cc_final: 0.8577 (m-30) REVERT: o 514 MET cc_start: 0.8439 (mmt) cc_final: 0.7714 (mmt) REVERT: o 547 ARG cc_start: 0.8194 (OUTLIER) cc_final: 0.3665 (tmt-80) REVERT: o 666 LEU cc_start: 0.8719 (mp) cc_final: 0.7964 (mt) REVERT: q 173 GLU cc_start: 0.7583 (OUTLIER) cc_final: 0.7214 (mm-30) REVERT: r 472 GLU cc_start: 0.8214 (pt0) cc_final: 0.7936 (pt0) REVERT: r 514 GLU cc_start: 0.8695 (tt0) cc_final: 0.8211 (tt0) REVERT: t 89 SER cc_start: 0.8849 (m) cc_final: 0.8464 (p) REVERT: t 120 ASP cc_start: 0.7964 (m-30) cc_final: 0.7234 (m-30) REVERT: t 233 ASP cc_start: 0.9007 (m-30) cc_final: 0.8627 (m-30) REVERT: t 533 ILE cc_start: 0.8763 (mm) cc_final: 0.8534 (mm) REVERT: t 617 GLU cc_start: 0.8135 (mm-30) cc_final: 0.7512 (mt-10) REVERT: t 643 GLN cc_start: 0.8234 (pt0) cc_final: 0.7940 (pt0) REVERT: u 51 LYS cc_start: 0.8923 (mttt) cc_final: 0.8701 (mttp) REVERT: u 64 LEU cc_start: 0.8755 (OUTLIER) cc_final: 0.8449 (mp) REVERT: u 86 MET cc_start: 0.8702 (ttm) cc_final: 0.8433 (ttm) REVERT: u 116 ARG cc_start: 0.8586 (mtp180) cc_final: 0.8265 (mmm-85) REVERT: u 234 ARG cc_start: 0.7823 (mtt-85) cc_final: 0.7432 (mtt-85) REVERT: v 184 GLU cc_start: 0.7872 (mm-30) cc_final: 0.7395 (mm-30) REVERT: v 197 GLU cc_start: 0.8268 (tt0) cc_final: 0.7924 (tt0) REVERT: w 516 GLU cc_start: 0.8558 (tt0) cc_final: 0.8109 (tt0) outliers start: 382 outliers final: 263 residues processed: 2339 average time/residue: 1.1012 time to fit residues: 4342.0614 Evaluate side-chains 2270 residues out of total 13536 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 284 poor density : 1986 time to evaluate : 9.283 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 ASN Chi-restraints excluded: chain A residue 26 LEU Chi-restraints excluded: chain A residue 43 SER Chi-restraints excluded: chain A residue 151 LEU Chi-restraints excluded: chain A residue 362 ASN Chi-restraints excluded: chain A residue 375 SER Chi-restraints excluded: chain A residue 378 VAL Chi-restraints excluded: chain A residue 399 LEU Chi-restraints excluded: chain A residue 433 MET Chi-restraints excluded: chain A residue 609 SER Chi-restraints excluded: chain B residue 24 THR Chi-restraints excluded: chain B residue 110 SER Chi-restraints excluded: chain B residue 113 THR Chi-restraints excluded: chain B residue 117 VAL Chi-restraints excluded: chain B residue 134 ILE Chi-restraints excluded: chain B residue 137 ASP Chi-restraints excluded: chain B residue 172 ILE Chi-restraints excluded: chain C residue 135 ASP Chi-restraints excluded: chain C residue 202 GLU Chi-restraints excluded: chain D residue 6 ASN Chi-restraints excluded: chain D residue 26 LEU Chi-restraints excluded: chain D residue 43 SER Chi-restraints excluded: chain D residue 63 LEU Chi-restraints excluded: chain D residue 77 ILE Chi-restraints excluded: chain D residue 89 SER Chi-restraints excluded: chain D residue 133 MET Chi-restraints excluded: chain D residue 230 GLU Chi-restraints excluded: chain D residue 353 GLU Chi-restraints excluded: chain D residue 375 SER Chi-restraints excluded: chain D residue 378 VAL Chi-restraints excluded: chain D residue 390 GLU Chi-restraints excluded: chain D residue 400 ILE Chi-restraints excluded: chain D residue 547 ARG Chi-restraints excluded: chain E residue 24 THR Chi-restraints excluded: chain E residue 56 ASP Chi-restraints excluded: chain E residue 59 GLU Chi-restraints excluded: chain E residue 71 ILE Chi-restraints excluded: chain E residue 79 ASN Chi-restraints excluded: chain E residue 117 VAL Chi-restraints excluded: chain E residue 122 ILE Chi-restraints excluded: chain E residue 134 ILE Chi-restraints excluded: chain E residue 137 ASP Chi-restraints excluded: chain E residue 172 ILE Chi-restraints excluded: chain F residue 135 ASP Chi-restraints excluded: chain F residue 161 ASP Chi-restraints excluded: chain I residue 6 ASN Chi-restraints excluded: chain I residue 16 LYS Chi-restraints excluded: chain I residue 36 ASN Chi-restraints excluded: chain I residue 63 LEU Chi-restraints excluded: chain I residue 223 SER Chi-restraints excluded: chain I residue 230 GLU Chi-restraints excluded: chain I residue 400 ILE Chi-restraints excluded: chain I residue 433 MET Chi-restraints excluded: chain I residue 485 ILE Chi-restraints excluded: chain I residue 540 VAL Chi-restraints excluded: chain I residue 543 ILE Chi-restraints excluded: chain I residue 610 ASP Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 39 ILE Chi-restraints excluded: chain J residue 64 LEU Chi-restraints excluded: chain J residue 67 ASP Chi-restraints excluded: chain J residue 69 ILE Chi-restraints excluded: chain J residue 110 SER Chi-restraints excluded: chain J residue 117 VAL Chi-restraints excluded: chain J residue 172 ILE Chi-restraints excluded: chain K residue 47 ILE Chi-restraints excluded: chain K residue 127 ILE Chi-restraints excluded: chain K residue 161 ASP Chi-restraints excluded: chain K residue 180 LEU Chi-restraints excluded: chain K residue 202 GLU Chi-restraints excluded: chain P residue 6 ASN Chi-restraints excluded: chain P residue 26 LEU Chi-restraints excluded: chain P residue 43 SER Chi-restraints excluded: chain P residue 362 ASN Chi-restraints excluded: chain P residue 375 SER Chi-restraints excluded: chain P residue 378 VAL Chi-restraints excluded: chain P residue 405 LEU Chi-restraints excluded: chain P residue 433 MET Chi-restraints excluded: chain Q residue 24 THR Chi-restraints excluded: chain Q residue 110 SER Chi-restraints excluded: chain Q residue 113 THR Chi-restraints excluded: chain Q residue 117 VAL Chi-restraints excluded: chain Q residue 134 ILE Chi-restraints excluded: chain Q residue 137 ASP Chi-restraints excluded: chain Q residue 172 ILE Chi-restraints excluded: chain R residue 135 ASP Chi-restraints excluded: chain R residue 202 GLU Chi-restraints excluded: chain U residue 6 ASN Chi-restraints excluded: chain U residue 26 LEU Chi-restraints excluded: chain U residue 36 ASN Chi-restraints excluded: chain U residue 43 SER Chi-restraints excluded: chain U residue 63 LEU Chi-restraints excluded: chain U residue 77 ILE Chi-restraints excluded: chain U residue 89 SER Chi-restraints excluded: chain U residue 133 MET Chi-restraints excluded: chain U residue 228 LYS Chi-restraints excluded: chain U residue 230 GLU Chi-restraints excluded: chain U residue 353 GLU Chi-restraints excluded: chain U residue 375 SER Chi-restraints excluded: chain U residue 378 VAL Chi-restraints excluded: chain U residue 390 GLU Chi-restraints excluded: chain U residue 400 ILE Chi-restraints excluded: chain U residue 547 ARG Chi-restraints excluded: chain V residue 24 THR Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 59 GLU Chi-restraints excluded: chain V residue 71 ILE Chi-restraints excluded: chain V residue 79 ASN Chi-restraints excluded: chain V residue 110 SER Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 122 ILE Chi-restraints excluded: chain V residue 134 ILE Chi-restraints excluded: chain V residue 137 ASP Chi-restraints excluded: chain V residue 172 ILE Chi-restraints excluded: chain W residue 47 ILE Chi-restraints excluded: chain W residue 135 ASP Chi-restraints excluded: chain X residue 521 ASP Chi-restraints excluded: chain Z residue 6 ASN Chi-restraints excluded: chain Z residue 16 LYS Chi-restraints excluded: chain Z residue 36 ASN Chi-restraints excluded: chain Z residue 43 SER Chi-restraints excluded: chain Z residue 63 LEU Chi-restraints excluded: chain Z residue 223 SER Chi-restraints excluded: chain Z residue 230 GLU Chi-restraints excluded: chain Z residue 400 ILE Chi-restraints excluded: chain Z residue 433 MET Chi-restraints excluded: chain Z residue 485 ILE Chi-restraints excluded: chain Z residue 540 VAL Chi-restraints excluded: chain Z residue 543 ILE Chi-restraints excluded: chain Z residue 610 ASP Chi-restraints excluded: chain Z residue 643 GLN Chi-restraints excluded: chain Z residue 665 LYS Chi-restraints excluded: chain 0 residue 1 MET Chi-restraints excluded: chain 0 residue 15 ASP Chi-restraints excluded: chain 0 residue 64 LEU Chi-restraints excluded: chain 0 residue 67 ASP Chi-restraints excluded: chain 0 residue 69 ILE Chi-restraints excluded: chain 0 residue 110 SER Chi-restraints excluded: chain 0 residue 117 VAL Chi-restraints excluded: chain 0 residue 172 ILE Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 127 ILE Chi-restraints excluded: chain 1 residue 180 LEU Chi-restraints excluded: chain 1 residue 202 GLU Chi-restraints excluded: chain 4 residue 6 ASN Chi-restraints excluded: chain 4 residue 16 LYS Chi-restraints excluded: chain 4 residue 26 LEU Chi-restraints excluded: chain 4 residue 43 SER Chi-restraints excluded: chain 4 residue 151 LEU Chi-restraints excluded: chain 4 residue 362 ASN Chi-restraints excluded: chain 4 residue 375 SER Chi-restraints excluded: chain 4 residue 378 VAL Chi-restraints excluded: chain 4 residue 399 LEU Chi-restraints excluded: chain 4 residue 400 ILE Chi-restraints excluded: chain 4 residue 433 MET Chi-restraints excluded: chain 4 residue 485 ILE Chi-restraints excluded: chain 4 residue 609 SER Chi-restraints excluded: chain 5 residue 18 LEU Chi-restraints excluded: chain 5 residue 24 THR Chi-restraints excluded: chain 5 residue 110 SER Chi-restraints excluded: chain 5 residue 113 THR Chi-restraints excluded: chain 5 residue 117 VAL Chi-restraints excluded: chain 5 residue 137 ASP Chi-restraints excluded: chain 5 residue 172 ILE Chi-restraints excluded: chain 6 residue 135 ASP Chi-restraints excluded: chain 6 residue 202 GLU Chi-restraints excluded: chain 7 residue 472 GLU Chi-restraints excluded: chain 9 residue 6 ASN Chi-restraints excluded: chain 9 residue 26 LEU Chi-restraints excluded: chain 9 residue 36 ASN Chi-restraints excluded: chain 9 residue 43 SER Chi-restraints excluded: chain 9 residue 63 LEU Chi-restraints excluded: chain 9 residue 77 ILE Chi-restraints excluded: chain 9 residue 89 SER Chi-restraints excluded: chain 9 residue 133 MET Chi-restraints excluded: chain 9 residue 230 GLU Chi-restraints excluded: chain 9 residue 353 GLU Chi-restraints excluded: chain 9 residue 375 SER Chi-restraints excluded: chain 9 residue 378 VAL Chi-restraints excluded: chain 9 residue 390 GLU Chi-restraints excluded: chain 9 residue 400 ILE Chi-restraints excluded: chain 9 residue 547 ARG Chi-restraints excluded: chain 9 residue 611 THR Chi-restraints excluded: chain a residue 56 ASP Chi-restraints excluded: chain a residue 59 GLU Chi-restraints excluded: chain a residue 71 ILE Chi-restraints excluded: chain a residue 79 ASN Chi-restraints excluded: chain a residue 110 SER Chi-restraints excluded: chain a residue 117 VAL Chi-restraints excluded: chain a residue 122 ILE Chi-restraints excluded: chain a residue 134 ILE Chi-restraints excluded: chain a residue 137 ASP Chi-restraints excluded: chain a residue 172 ILE Chi-restraints excluded: chain b residue 47 ILE Chi-restraints excluded: chain b residue 135 ASP Chi-restraints excluded: chain c residue 521 ASP Chi-restraints excluded: chain e residue 6 ASN Chi-restraints excluded: chain e residue 16 LYS Chi-restraints excluded: chain e residue 63 LEU Chi-restraints excluded: chain e residue 223 SER Chi-restraints excluded: chain e residue 230 GLU Chi-restraints excluded: chain e residue 378 VAL Chi-restraints excluded: chain e residue 400 ILE Chi-restraints excluded: chain e residue 433 MET Chi-restraints excluded: chain e residue 485 ILE Chi-restraints excluded: chain e residue 540 VAL Chi-restraints excluded: chain e residue 543 ILE Chi-restraints excluded: chain e residue 609 SER Chi-restraints excluded: chain e residue 643 GLN Chi-restraints excluded: chain f residue 1 MET Chi-restraints excluded: chain f residue 64 LEU Chi-restraints excluded: chain f residue 67 ASP Chi-restraints excluded: chain f residue 69 ILE Chi-restraints excluded: chain f residue 110 SER Chi-restraints excluded: chain f residue 117 VAL Chi-restraints excluded: chain f residue 172 ILE Chi-restraints excluded: chain g residue 47 ILE Chi-restraints excluded: chain g residue 127 ILE Chi-restraints excluded: chain j residue 6 ASN Chi-restraints excluded: chain j residue 26 LEU Chi-restraints excluded: chain j residue 43 SER Chi-restraints excluded: chain j residue 151 LEU Chi-restraints excluded: chain j residue 362 ASN Chi-restraints excluded: chain j residue 375 SER Chi-restraints excluded: chain j residue 378 VAL Chi-restraints excluded: chain j residue 433 MET Chi-restraints excluded: chain j residue 609 SER Chi-restraints excluded: chain k residue 24 THR Chi-restraints excluded: chain k residue 110 SER Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain k residue 117 VAL Chi-restraints excluded: chain k residue 134 ILE Chi-restraints excluded: chain k residue 137 ASP Chi-restraints excluded: chain k residue 172 ILE Chi-restraints excluded: chain l residue 135 ASP Chi-restraints excluded: chain l residue 202 GLU Chi-restraints excluded: chain m residue 472 GLU Chi-restraints excluded: chain o residue 6 ASN Chi-restraints excluded: chain o residue 26 LEU Chi-restraints excluded: chain o residue 43 SER Chi-restraints excluded: chain o residue 63 LEU Chi-restraints excluded: chain o residue 77 ILE Chi-restraints excluded: chain o residue 89 SER Chi-restraints excluded: chain o residue 230 GLU Chi-restraints excluded: chain o residue 353 GLU Chi-restraints excluded: chain o residue 375 SER Chi-restraints excluded: chain o residue 378 VAL Chi-restraints excluded: chain o residue 390 GLU Chi-restraints excluded: chain o residue 400 ILE Chi-restraints excluded: chain o residue 547 ARG Chi-restraints excluded: chain o residue 611 THR Chi-restraints excluded: chain p residue 59 GLU Chi-restraints excluded: chain p residue 71 ILE Chi-restraints excluded: chain p residue 79 ASN Chi-restraints excluded: chain p residue 117 VAL Chi-restraints excluded: chain p residue 122 ILE Chi-restraints excluded: chain p residue 134 ILE Chi-restraints excluded: chain p residue 137 ASP Chi-restraints excluded: chain p residue 172 ILE Chi-restraints excluded: chain q residue 47 ILE Chi-restraints excluded: chain q residue 135 ASP Chi-restraints excluded: chain q residue 173 GLU Chi-restraints excluded: chain t residue 6 ASN Chi-restraints excluded: chain t residue 16 LYS Chi-restraints excluded: chain t residue 43 SER Chi-restraints excluded: chain t residue 63 LEU Chi-restraints excluded: chain t residue 223 SER Chi-restraints excluded: chain t residue 230 GLU Chi-restraints excluded: chain t residue 433 MET Chi-restraints excluded: chain t residue 485 ILE Chi-restraints excluded: chain t residue 540 VAL Chi-restraints excluded: chain t residue 543 ILE Chi-restraints excluded: chain t residue 609 SER Chi-restraints excluded: chain t residue 610 ASP Chi-restraints excluded: chain u residue 1 MET Chi-restraints excluded: chain u residue 64 LEU Chi-restraints excluded: chain u residue 67 ASP Chi-restraints excluded: chain u residue 69 ILE Chi-restraints excluded: chain u residue 110 SER Chi-restraints excluded: chain u residue 117 VAL Chi-restraints excluded: chain u residue 146 ASP Chi-restraints excluded: chain u residue 172 ILE Chi-restraints excluded: chain v residue 47 ILE Chi-restraints excluded: chain v residue 127 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1488 random chunks: chunk 1337 optimal weight: 0.9980 chunk 1017 optimal weight: 7.9990 chunk 702 optimal weight: 0.9990 chunk 149 optimal weight: 0.9980 chunk 646 optimal weight: 5.9990 chunk 908 optimal weight: 2.9990 chunk 1358 optimal weight: 0.9980 chunk 1438 optimal weight: 0.0570 chunk 709 optimal weight: 0.9980 chunk 1287 optimal weight: 0.9990 chunk 387 optimal weight: 0.8980 overall best weight: 0.7898 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 6 ASN A 131 GLN ** A 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 114 GLN B 147 ASN D 6 ASN D 389 ASN ** D 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 6 ASN I 36 ASN I 521 ASN ** I 639 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 6 ASN ** P 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 114 GLN Q 147 ASN Q 190 GLN U 6 ASN U 36 ASN U 214 ASN U 389 ASN ** U 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 124 HIS Z 6 ASN Z 36 ASN Z 521 ASN ** Z 639 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 6 ASN 4 131 GLN ** 4 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 114 GLN 5 190 GLN 9 6 ASN 9 36 ASN 9 389 ASN ** 9 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 6 ASN ** e 639 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 6 ASN ** j 708 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 114 GLN k 147 ASN k 190 GLN k 192 ASN ** m 539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 6 ASN ** o 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 124 HIS t 6 ASN t 36 ASN ** t 639 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 147 ASN Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8218 moved from start: 0.2369 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.042 125916 Z= 0.148 Angle : 0.497 11.055 170004 Z= 0.262 Chirality : 0.043 0.150 18372 Planarity : 0.004 0.064 22128 Dihedral : 4.669 50.071 16588 Min Nonbonded Distance : 2.139 Molprobity Statistics. All-atom Clashscore : 9.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.67 % Favored : 98.33 % Rotamer: Outliers : 2.01 % Allowed : 13.25 % Favored : 84.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.80 (0.07), residues: 14928 helix: 1.53 (0.06), residues: 6552 sheet: 0.71 (0.12), residues: 1572 loop : -0.47 (0.08), residues: 6804 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP U 335 HIS 0.006 0.001 HIS I 173 PHE 0.011 0.001 PHE g 102 TYR 0.016 0.001 TYR Z 37 ARG 0.006 0.000 ARG 0 116 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29856 Ramachandran restraints generated. 14928 Oldfield, 0 Emsley, 14928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29856 Ramachandran restraints generated. 14928 Oldfield, 0 Emsley, 14928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2457 residues out of total 13536 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 272 poor density : 2185 time to evaluate : 10.404 Fit side-chains REVERT: A 228 LYS cc_start: 0.8382 (mttt) cc_final: 0.8098 (mttp) REVERT: A 534 LYS cc_start: 0.8336 (tttt) cc_final: 0.8008 (mtmt) REVERT: A 616 MET cc_start: 0.8252 (ptm) cc_final: 0.7885 (ptm) REVERT: A 666 LEU cc_start: 0.8949 (mp) cc_final: 0.8661 (mp) REVERT: C 1 MET cc_start: 0.9311 (ptt) cc_final: 0.8993 (ptt) REVERT: C 46 ASP cc_start: 0.6691 (t70) cc_final: 0.6282 (t70) REVERT: C 53 ASP cc_start: 0.6867 (m-30) cc_final: 0.6547 (m-30) REVERT: C 62 ASP cc_start: 0.8517 (m-30) cc_final: 0.8048 (m-30) REVERT: C 126 ASN cc_start: 0.8997 (m-40) cc_final: 0.8431 (m110) REVERT: C 153 VAL cc_start: 0.9093 (m) cc_final: 0.8876 (m) REVERT: C 172 GLU cc_start: 0.7260 (mm-30) cc_final: 0.6995 (mm-30) REVERT: C 202 GLU cc_start: 0.7882 (tt0) cc_final: 0.7508 (tt0) REVERT: C 214 ASP cc_start: 0.7260 (m-30) cc_final: 0.6916 (m-30) REVERT: M 506 LYS cc_start: 0.8464 (mmmt) cc_final: 0.8065 (mmmm) REVERT: M 516 GLU cc_start: 0.8374 (tt0) cc_final: 0.8057 (tt0) REVERT: M 517 GLU cc_start: 0.7471 (tt0) cc_final: 0.7184 (tt0) REVERT: N 233 MET cc_start: 0.7391 (OUTLIER) cc_final: 0.7178 (mtm) REVERT: D 27 LEU cc_start: 0.8789 (mt) cc_final: 0.8536 (mt) REVERT: D 73 LYS cc_start: 0.5958 (tttm) cc_final: 0.5265 (mtpt) REVERT: D 131 GLN cc_start: 0.8143 (tp40) cc_final: 0.7434 (tp40) REVERT: D 151 LEU cc_start: 0.8290 (tp) cc_final: 0.8089 (tt) REVERT: D 227 ASN cc_start: 0.7312 (t0) cc_final: 0.7020 (m-40) REVERT: D 233 ASP cc_start: 0.8724 (m-30) cc_final: 0.8482 (m-30) REVERT: D 514 MET cc_start: 0.8390 (mmt) cc_final: 0.7832 (mmt) REVERT: D 617 GLU cc_start: 0.7574 (mm-30) cc_final: 0.6724 (mt-10) REVERT: D 666 LEU cc_start: 0.8631 (mp) cc_final: 0.8003 (mt) REVERT: E 64 LEU cc_start: 0.8615 (OUTLIER) cc_final: 0.8366 (mt) REVERT: E 83 LEU cc_start: 0.8992 (OUTLIER) cc_final: 0.8411 (mt) REVERT: E 132 LYS cc_start: 0.8404 (mttm) cc_final: 0.8118 (mttt) REVERT: E 216 ARG cc_start: 0.8953 (mtm110) cc_final: 0.7872 (mtm180) REVERT: E 219 GLU cc_start: 0.8087 (mm-30) cc_final: 0.7722 (mm-30) REVERT: E 221 ARG cc_start: 0.7543 (ttt180) cc_final: 0.7313 (ttt90) REVERT: F 46 ASP cc_start: 0.6598 (t70) cc_final: 0.6200 (t70) REVERT: F 180 LEU cc_start: 0.9084 (OUTLIER) cc_final: 0.8805 (tp) REVERT: I 27 LEU cc_start: 0.8648 (mt) cc_final: 0.8445 (mt) REVERT: I 189 MET cc_start: 0.8916 (tpt) cc_final: 0.8578 (tpt) REVERT: I 233 ASP cc_start: 0.8954 (m-30) cc_final: 0.8572 (m-30) REVERT: I 390 GLU cc_start: 0.7478 (mm-30) cc_final: 0.7111 (mm-30) REVERT: I 446 ASP cc_start: 0.8063 (t0) cc_final: 0.7676 (t0) REVERT: I 617 GLU cc_start: 0.8110 (mm-30) cc_final: 0.7665 (mt-10) REVERT: I 643 GLN cc_start: 0.8103 (pt0) cc_final: 0.7765 (pt0) REVERT: I 648 LEU cc_start: 0.8808 (tp) cc_final: 0.8538 (tp) REVERT: J 79 ASN cc_start: 0.8315 (m110) cc_final: 0.8107 (m110) REVERT: J 86 MET cc_start: 0.8389 (ttm) cc_final: 0.8174 (ttm) REVERT: J 183 GLU cc_start: 0.8195 (mt-10) cc_final: 0.7924 (mt-10) REVERT: J 225 LYS cc_start: 0.8536 (tttt) cc_final: 0.8297 (tttp) REVERT: J 231 GLU cc_start: 0.7989 (tm-30) cc_final: 0.7573 (tt0) REVERT: K 184 GLU cc_start: 0.7846 (mm-30) cc_final: 0.7351 (mm-30) REVERT: K 202 GLU cc_start: 0.7842 (OUTLIER) cc_final: 0.7535 (tt0) REVERT: K 221 LEU cc_start: 0.8538 (mt) cc_final: 0.8305 (mt) REVERT: L 472 GLU cc_start: 0.7947 (pt0) cc_final: 0.6811 (mt-10) REVERT: P 617 GLU cc_start: 0.7999 (mm-30) cc_final: 0.7679 (mm-30) REVERT: P 666 LEU cc_start: 0.8756 (mp) cc_final: 0.8512 (mp) REVERT: Q 79 ASN cc_start: 0.8089 (m110) cc_final: 0.7771 (m110) REVERT: Q 153 THR cc_start: 0.8743 (t) cc_final: 0.8518 (m) REVERT: R 1 MET cc_start: 0.9307 (ptt) cc_final: 0.9037 (ptt) REVERT: R 46 ASP cc_start: 0.6647 (t70) cc_final: 0.6220 (t70) REVERT: R 53 ASP cc_start: 0.6750 (m-30) cc_final: 0.6509 (m-30) REVERT: R 62 ASP cc_start: 0.8519 (m-30) cc_final: 0.8041 (m-30) REVERT: R 126 ASN cc_start: 0.8968 (m-40) cc_final: 0.8382 (m110) REVERT: R 153 VAL cc_start: 0.9059 (m) cc_final: 0.8852 (m) REVERT: R 202 GLU cc_start: 0.7926 (OUTLIER) cc_final: 0.7588 (tt0) REVERT: R 214 ASP cc_start: 0.7091 (m-30) cc_final: 0.6749 (m-30) REVERT: S 506 LYS cc_start: 0.8562 (mmmt) cc_final: 0.8250 (mmmm) REVERT: U 19 LYS cc_start: 0.8251 (tttt) cc_final: 0.7857 (tttm) REVERT: U 77 ILE cc_start: 0.7190 (OUTLIER) cc_final: 0.6931 (mm) REVERT: U 131 GLN cc_start: 0.8179 (tp40) cc_final: 0.7469 (tp40) REVERT: U 227 ASN cc_start: 0.7344 (t0) cc_final: 0.7099 (m-40) REVERT: U 233 ASP cc_start: 0.8760 (m-30) cc_final: 0.8538 (m-30) REVERT: U 514 MET cc_start: 0.8452 (mmt) cc_final: 0.7655 (mmt) REVERT: U 602 LYS cc_start: 0.8447 (mttp) cc_final: 0.7975 (mmtm) REVERT: U 617 GLU cc_start: 0.7566 (mm-30) cc_final: 0.6729 (mt-10) REVERT: U 666 LEU cc_start: 0.8674 (mp) cc_final: 0.8026 (mt) REVERT: V 64 LEU cc_start: 0.8609 (OUTLIER) cc_final: 0.8364 (mt) REVERT: V 83 LEU cc_start: 0.8973 (OUTLIER) cc_final: 0.8424 (mt) REVERT: V 219 GLU cc_start: 0.8075 (mm-30) cc_final: 0.7667 (mm-30) REVERT: W 46 ASP cc_start: 0.6642 (t70) cc_final: 0.6228 (t70) REVERT: W 49 LYS cc_start: 0.8192 (mttm) cc_final: 0.7777 (mmtp) REVERT: W 83 LYS cc_start: 0.7820 (ptpt) cc_final: 0.7535 (pttt) REVERT: W 161 ASP cc_start: 0.8832 (OUTLIER) cc_final: 0.8209 (t70) REVERT: W 180 LEU cc_start: 0.9127 (OUTLIER) cc_final: 0.8859 (tp) REVERT: Z 27 LEU cc_start: 0.8715 (mt) cc_final: 0.8506 (mt) REVERT: Z 189 MET cc_start: 0.8923 (tpt) cc_final: 0.8579 (tpt) REVERT: Z 233 ASP cc_start: 0.8963 (m-30) cc_final: 0.8620 (m-30) REVERT: Z 390 GLU cc_start: 0.7497 (mm-30) cc_final: 0.7133 (mm-30) REVERT: Z 449 ASN cc_start: 0.8818 (m-40) cc_final: 0.8600 (m-40) REVERT: Z 617 GLU cc_start: 0.8037 (mm-30) cc_final: 0.7686 (mt-10) REVERT: Z 648 LEU cc_start: 0.8819 (tp) cc_final: 0.8572 (tp) REVERT: 0 15 ASP cc_start: 0.7148 (m-30) cc_final: 0.6878 (t70) REVERT: 0 51 LYS cc_start: 0.8777 (mttt) cc_final: 0.8541 (mttp) REVERT: 0 64 LEU cc_start: 0.8671 (OUTLIER) cc_final: 0.8340 (mp) REVERT: 0 86 MET cc_start: 0.8389 (ttm) cc_final: 0.8188 (ttm) REVERT: 0 183 GLU cc_start: 0.8171 (mt-10) cc_final: 0.7787 (mt-10) REVERT: 0 225 LYS cc_start: 0.8491 (tttt) cc_final: 0.8260 (tttp) REVERT: 1 6 LEU cc_start: 0.8768 (tp) cc_final: 0.8568 (tp) REVERT: 1 49 LYS cc_start: 0.7992 (mttp) cc_final: 0.7488 (mtmt) REVERT: 1 161 ASP cc_start: 0.8681 (OUTLIER) cc_final: 0.8428 (t70) REVERT: 1 184 GLU cc_start: 0.7885 (mm-30) cc_final: 0.7416 (mm-30) REVERT: 1 197 GLU cc_start: 0.8268 (tt0) cc_final: 0.7801 (tt0) REVERT: 1 201 LYS cc_start: 0.8127 (mtpp) cc_final: 0.7781 (tttp) REVERT: 1 202 GLU cc_start: 0.8008 (OUTLIER) cc_final: 0.7656 (tt0) REVERT: 1 221 LEU cc_start: 0.8535 (mt) cc_final: 0.8248 (mt) REVERT: 2 472 GLU cc_start: 0.7874 (pt0) cc_final: 0.6775 (mt-10) REVERT: 4 155 TYR cc_start: 0.7927 (m-80) cc_final: 0.7629 (m-80) REVERT: 4 666 LEU cc_start: 0.8945 (mp) cc_final: 0.8651 (mp) REVERT: 4 689 ARG cc_start: 0.7537 (ttm170) cc_final: 0.7300 (mtm110) REVERT: 5 69 ILE cc_start: 0.9019 (OUTLIER) cc_final: 0.8785 (mt) REVERT: 5 123 LYS cc_start: 0.8150 (tttt) cc_final: 0.7764 (tttp) REVERT: 6 1 MET cc_start: 0.9328 (ptt) cc_final: 0.9011 (ptt) REVERT: 6 46 ASP cc_start: 0.6717 (t70) cc_final: 0.6362 (t70) REVERT: 6 53 ASP cc_start: 0.6804 (m-30) cc_final: 0.6545 (m-30) REVERT: 6 62 ASP cc_start: 0.8521 (m-30) cc_final: 0.8054 (m-30) REVERT: 6 126 ASN cc_start: 0.8986 (m-40) cc_final: 0.8374 (m110) REVERT: 6 153 VAL cc_start: 0.9085 (m) cc_final: 0.8866 (m) REVERT: 6 172 GLU cc_start: 0.7407 (mm-30) cc_final: 0.7060 (mm-30) REVERT: 6 202 GLU cc_start: 0.7996 (OUTLIER) cc_final: 0.7637 (tt0) REVERT: 6 214 ASP cc_start: 0.7021 (m-30) cc_final: 0.6654 (m-30) REVERT: 7 514 GLU cc_start: 0.8610 (tt0) cc_final: 0.7927 (tt0) REVERT: 7 516 GLU cc_start: 0.8515 (tt0) cc_final: 0.8205 (tt0) REVERT: 9 19 LYS cc_start: 0.8219 (tttt) cc_final: 0.7548 (mmmt) REVERT: 9 77 ILE cc_start: 0.7211 (OUTLIER) cc_final: 0.6964 (mm) REVERT: 9 131 GLN cc_start: 0.8135 (tp40) cc_final: 0.7448 (tp40) REVERT: 9 151 LEU cc_start: 0.8295 (tp) cc_final: 0.8090 (tt) REVERT: 9 219 ARG cc_start: 0.8197 (mtm-85) cc_final: 0.7946 (mtm180) REVERT: 9 227 ASN cc_start: 0.7318 (t0) cc_final: 0.7033 (m-40) REVERT: 9 233 ASP cc_start: 0.8732 (m-30) cc_final: 0.8499 (m-30) REVERT: 9 514 MET cc_start: 0.8370 (mmt) cc_final: 0.7843 (mmt) REVERT: 9 617 GLU cc_start: 0.7608 (mm-30) cc_final: 0.7159 (mt-10) REVERT: 9 666 LEU cc_start: 0.8595 (mp) cc_final: 0.7963 (mt) REVERT: 9 689 ARG cc_start: 0.7304 (ttm110) cc_final: 0.6894 (mtm180) REVERT: a 64 LEU cc_start: 0.8615 (OUTLIER) cc_final: 0.8353 (mt) REVERT: a 83 LEU cc_start: 0.8990 (OUTLIER) cc_final: 0.8389 (mt) REVERT: a 219 GLU cc_start: 0.8078 (mm-30) cc_final: 0.7657 (mm-30) REVERT: b 46 ASP cc_start: 0.6670 (t70) cc_final: 0.6307 (t70) REVERT: b 49 LYS cc_start: 0.8206 (mttm) cc_final: 0.7784 (mmtp) REVERT: b 161 ASP cc_start: 0.8828 (OUTLIER) cc_final: 0.8208 (t70) REVERT: b 180 LEU cc_start: 0.9107 (OUTLIER) cc_final: 0.8814 (tp) REVERT: b 182 ASP cc_start: 0.8288 (m-30) cc_final: 0.7956 (m-30) REVERT: c 475 GLU cc_start: 0.7168 (mt-10) cc_final: 0.6955 (mt-10) REVERT: c 514 GLU cc_start: 0.8450 (tt0) cc_final: 0.7939 (tt0) REVERT: e 27 LEU cc_start: 0.8645 (mt) cc_final: 0.8417 (mt) REVERT: e 128 GLN cc_start: 0.7836 (pt0) cc_final: 0.7361 (tp-100) REVERT: e 189 MET cc_start: 0.8946 (tpt) cc_final: 0.8574 (tpt) REVERT: e 233 ASP cc_start: 0.8922 (m-30) cc_final: 0.8556 (m-30) REVERT: e 449 ASN cc_start: 0.8813 (m-40) cc_final: 0.8578 (m-40) REVERT: e 617 GLU cc_start: 0.8101 (mm-30) cc_final: 0.7562 (mt-10) REVERT: f 64 LEU cc_start: 0.8613 (OUTLIER) cc_final: 0.8257 (mp) REVERT: f 116 ARG cc_start: 0.8373 (mtp180) cc_final: 0.8141 (mmm-85) REVERT: f 128 ASP cc_start: 0.8796 (m-30) cc_final: 0.8551 (m-30) REVERT: f 183 GLU cc_start: 0.8265 (mt-10) cc_final: 0.7874 (mt-10) REVERT: f 219 GLU cc_start: 0.7965 (mm-30) cc_final: 0.7694 (mm-30) REVERT: g 49 LYS cc_start: 0.7984 (mttp) cc_final: 0.7502 (mtmt) REVERT: g 184 GLU cc_start: 0.7908 (mm-30) cc_final: 0.7403 (mm-30) REVERT: g 188 GLU cc_start: 0.8309 (pt0) cc_final: 0.8088 (pt0) REVERT: g 197 GLU cc_start: 0.8332 (tt0) cc_final: 0.7898 (tt0) REVERT: g 221 LEU cc_start: 0.8577 (mt) cc_final: 0.8300 (mt) REVERT: h 472 GLU cc_start: 0.7907 (pt0) cc_final: 0.6785 (mt-10) REVERT: j 58 LEU cc_start: 0.8868 (tp) cc_final: 0.8661 (tt) REVERT: j 148 LEU cc_start: 0.6949 (OUTLIER) cc_final: 0.6606 (tp) REVERT: j 155 TYR cc_start: 0.7921 (m-80) cc_final: 0.7594 (m-80) REVERT: j 340 LYS cc_start: 0.8962 (tttt) cc_final: 0.8520 (tttt) REVERT: j 616 MET cc_start: 0.8369 (ptm) cc_final: 0.7961 (ptm) REVERT: j 666 LEU cc_start: 0.8933 (mp) cc_final: 0.8643 (mp) REVERT: k 12 VAL cc_start: 0.8810 (OUTLIER) cc_final: 0.8319 (t) REVERT: k 153 THR cc_start: 0.8757 (t) cc_final: 0.8542 (m) REVERT: l 1 MET cc_start: 0.9338 (ptt) cc_final: 0.9017 (ptt) REVERT: l 46 ASP cc_start: 0.6722 (t70) cc_final: 0.6372 (t70) REVERT: l 53 ASP cc_start: 0.6802 (m-30) cc_final: 0.6448 (m-30) REVERT: l 62 ASP cc_start: 0.8518 (m-30) cc_final: 0.8062 (m-30) REVERT: l 126 ASN cc_start: 0.8916 (m-40) cc_final: 0.8373 (m110) REVERT: l 153 VAL cc_start: 0.9072 (m) cc_final: 0.8833 (m) REVERT: l 172 GLU cc_start: 0.7290 (mm-30) cc_final: 0.6995 (mm-30) REVERT: l 202 GLU cc_start: 0.7988 (tt0) cc_final: 0.7607 (tt0) REVERT: l 214 ASP cc_start: 0.7347 (m-30) cc_final: 0.6978 (m-30) REVERT: m 516 GLU cc_start: 0.8512 (tt0) cc_final: 0.8156 (tt0) REVERT: o 19 LYS cc_start: 0.8226 (tttt) cc_final: 0.7463 (mmtt) REVERT: o 27 LEU cc_start: 0.8828 (mt) cc_final: 0.8487 (mt) REVERT: o 131 GLN cc_start: 0.8146 (tp40) cc_final: 0.7392 (tp40) REVERT: o 155 TYR cc_start: 0.7594 (m-80) cc_final: 0.7368 (m-80) REVERT: o 227 ASN cc_start: 0.7284 (t0) cc_final: 0.7020 (m-40) REVERT: o 233 ASP cc_start: 0.8731 (m-30) cc_final: 0.8506 (m-30) REVERT: o 514 MET cc_start: 0.8396 (mmt) cc_final: 0.7806 (mmt) REVERT: o 602 LYS cc_start: 0.8384 (mttp) cc_final: 0.7902 (mmtm) REVERT: o 666 LEU cc_start: 0.8597 (mp) cc_final: 0.7953 (mt) REVERT: o 689 ARG cc_start: 0.7269 (ttm110) cc_final: 0.6889 (mtm180) REVERT: p 64 LEU cc_start: 0.8619 (OUTLIER) cc_final: 0.8363 (mt) REVERT: p 83 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8410 (mt) REVERT: q 46 ASP cc_start: 0.6640 (t70) cc_final: 0.6235 (t70) REVERT: q 49 LYS cc_start: 0.8217 (mttm) cc_final: 0.7796 (mmtp) REVERT: q 161 ASP cc_start: 0.8848 (OUTLIER) cc_final: 0.8238 (t70) REVERT: q 180 LEU cc_start: 0.9119 (OUTLIER) cc_final: 0.8832 (tp) REVERT: r 472 GLU cc_start: 0.8004 (pt0) cc_final: 0.7747 (pt0) REVERT: t 36 ASN cc_start: 0.5638 (OUTLIER) cc_final: 0.5043 (t0) REVERT: t 189 MET cc_start: 0.8920 (tpt) cc_final: 0.8571 (tpt) REVERT: t 233 ASP cc_start: 0.8930 (m-30) cc_final: 0.8547 (m-30) REVERT: t 446 ASP cc_start: 0.8126 (t0) cc_final: 0.7712 (t0) REVERT: t 617 GLU cc_start: 0.8081 (mm-30) cc_final: 0.7564 (mt-10) REVERT: t 643 GLN cc_start: 0.7908 (pt0) cc_final: 0.7680 (pt0) REVERT: u 86 MET cc_start: 0.8389 (ttm) cc_final: 0.8185 (ttm) REVERT: u 116 ARG cc_start: 0.8408 (mtp180) cc_final: 0.8186 (mmm-85) REVERT: u 128 ASP cc_start: 0.8812 (m-30) cc_final: 0.8577 (m-30) REVERT: u 183 GLU cc_start: 0.8229 (mt-10) cc_final: 0.7946 (mt-10) REVERT: v 49 LYS cc_start: 0.8005 (mttp) cc_final: 0.7482 (mtmt) REVERT: v 184 GLU cc_start: 0.7855 (mm-30) cc_final: 0.7379 (mm-30) REVERT: v 221 LEU cc_start: 0.8553 (mt) cc_final: 0.8271 (mt) REVERT: w 514 GLU cc_start: 0.8340 (tt0) cc_final: 0.7362 (tt0) outliers start: 272 outliers final: 146 residues processed: 2368 average time/residue: 1.0925 time to fit residues: 4402.9353 Evaluate side-chains 2236 residues out of total 13536 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 175 poor density : 2061 time to evaluate : 10.241 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 ASN Chi-restraints excluded: chain A residue 16 LYS Chi-restraints excluded: chain A residue 151 LEU Chi-restraints excluded: chain A residue 365 VAL Chi-restraints excluded: chain A residue 378 VAL Chi-restraints excluded: chain A residue 609 SER Chi-restraints excluded: chain B residue 12 VAL Chi-restraints excluded: chain B residue 69 ILE Chi-restraints excluded: chain B residue 110 SER Chi-restraints excluded: chain B residue 134 ILE Chi-restraints excluded: chain B residue 137 ASP Chi-restraints excluded: chain B residue 172 ILE Chi-restraints excluded: chain C residue 180 LEU Chi-restraints excluded: chain N residue 233 MET Chi-restraints excluded: chain D residue 6 ASN Chi-restraints excluded: chain D residue 26 LEU Chi-restraints excluded: chain D residue 353 GLU Chi-restraints excluded: chain D residue 378 VAL Chi-restraints excluded: chain D residue 390 GLU Chi-restraints excluded: chain D residue 611 THR Chi-restraints excluded: chain E residue 56 ASP Chi-restraints excluded: chain E residue 64 LEU Chi-restraints excluded: chain E residue 79 ASN Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain E residue 122 ILE Chi-restraints excluded: chain E residue 137 ASP Chi-restraints excluded: chain E residue 155 GLU Chi-restraints excluded: chain E residue 172 ILE Chi-restraints excluded: chain F residue 135 ASP Chi-restraints excluded: chain F residue 180 LEU Chi-restraints excluded: chain I residue 6 ASN Chi-restraints excluded: chain I residue 16 LYS Chi-restraints excluded: chain I residue 36 ASN Chi-restraints excluded: chain I residue 131 GLN Chi-restraints excluded: chain I residue 223 SER Chi-restraints excluded: chain I residue 688 GLU Chi-restraints excluded: chain J residue 69 ILE Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain J residue 110 SER Chi-restraints excluded: chain J residue 117 VAL Chi-restraints excluded: chain J residue 146 ASP Chi-restraints excluded: chain J residue 172 ILE Chi-restraints excluded: chain K residue 202 GLU Chi-restraints excluded: chain P residue 6 ASN Chi-restraints excluded: chain P residue 16 LYS Chi-restraints excluded: chain P residue 151 LEU Chi-restraints excluded: chain P residue 365 VAL Chi-restraints excluded: chain P residue 378 VAL Chi-restraints excluded: chain Q residue 12 VAL Chi-restraints excluded: chain Q residue 69 ILE Chi-restraints excluded: chain Q residue 110 SER Chi-restraints excluded: chain Q residue 134 ILE Chi-restraints excluded: chain Q residue 137 ASP Chi-restraints excluded: chain Q residue 172 ILE Chi-restraints excluded: chain R residue 180 LEU Chi-restraints excluded: chain R residue 202 GLU Chi-restraints excluded: chain U residue 6 ASN Chi-restraints excluded: chain U residue 26 LEU Chi-restraints excluded: chain U residue 36 ASN Chi-restraints excluded: chain U residue 43 SER Chi-restraints excluded: chain U residue 77 ILE Chi-restraints excluded: chain U residue 228 LYS Chi-restraints excluded: chain U residue 353 GLU Chi-restraints excluded: chain U residue 378 VAL Chi-restraints excluded: chain U residue 390 GLU Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 64 LEU Chi-restraints excluded: chain V residue 79 ASN Chi-restraints excluded: chain V residue 83 LEU Chi-restraints excluded: chain V residue 110 SER Chi-restraints excluded: chain V residue 122 ILE Chi-restraints excluded: chain V residue 137 ASP Chi-restraints excluded: chain V residue 172 ILE Chi-restraints excluded: chain W residue 135 ASP Chi-restraints excluded: chain W residue 161 ASP Chi-restraints excluded: chain W residue 180 LEU Chi-restraints excluded: chain Z residue 6 ASN Chi-restraints excluded: chain Z residue 16 LYS Chi-restraints excluded: chain Z residue 36 ASN Chi-restraints excluded: chain Z residue 43 SER Chi-restraints excluded: chain Z residue 223 SER Chi-restraints excluded: chain 0 residue 64 LEU Chi-restraints excluded: chain 0 residue 69 ILE Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 0 residue 110 SER Chi-restraints excluded: chain 0 residue 117 VAL Chi-restraints excluded: chain 0 residue 146 ASP Chi-restraints excluded: chain 0 residue 172 ILE Chi-restraints excluded: chain 1 residue 161 ASP Chi-restraints excluded: chain 1 residue 202 GLU Chi-restraints excluded: chain 4 residue 6 ASN Chi-restraints excluded: chain 4 residue 16 LYS Chi-restraints excluded: chain 4 residue 151 LEU Chi-restraints excluded: chain 4 residue 378 VAL Chi-restraints excluded: chain 4 residue 609 SER Chi-restraints excluded: chain 5 residue 12 VAL Chi-restraints excluded: chain 5 residue 69 ILE Chi-restraints excluded: chain 5 residue 110 SER Chi-restraints excluded: chain 5 residue 137 ASP Chi-restraints excluded: chain 5 residue 172 ILE Chi-restraints excluded: chain 6 residue 180 LEU Chi-restraints excluded: chain 6 residue 202 GLU Chi-restraints excluded: chain 9 residue 6 ASN Chi-restraints excluded: chain 9 residue 26 LEU Chi-restraints excluded: chain 9 residue 43 SER Chi-restraints excluded: chain 9 residue 77 ILE Chi-restraints excluded: chain 9 residue 353 GLU Chi-restraints excluded: chain 9 residue 378 VAL Chi-restraints excluded: chain 9 residue 390 GLU Chi-restraints excluded: chain a residue 56 ASP Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 79 ASN Chi-restraints excluded: chain a residue 83 LEU Chi-restraints excluded: chain a residue 110 SER Chi-restraints excluded: chain a residue 122 ILE Chi-restraints excluded: chain a residue 137 ASP Chi-restraints excluded: chain a residue 172 ILE Chi-restraints excluded: chain b residue 135 ASP Chi-restraints excluded: chain b residue 161 ASP Chi-restraints excluded: chain b residue 180 LEU Chi-restraints excluded: chain e residue 6 ASN Chi-restraints excluded: chain e residue 16 LYS Chi-restraints excluded: chain e residue 223 SER Chi-restraints excluded: chain e residue 609 SER Chi-restraints excluded: chain f residue 64 LEU Chi-restraints excluded: chain f residue 69 ILE Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain f residue 110 SER Chi-restraints excluded: chain f residue 117 VAL Chi-restraints excluded: chain f residue 172 ILE Chi-restraints excluded: chain g residue 180 LEU Chi-restraints excluded: chain j residue 6 ASN Chi-restraints excluded: chain j residue 16 LYS Chi-restraints excluded: chain j residue 148 LEU Chi-restraints excluded: chain j residue 151 LEU Chi-restraints excluded: chain j residue 378 VAL Chi-restraints excluded: chain j residue 609 SER Chi-restraints excluded: chain k residue 12 VAL Chi-restraints excluded: chain k residue 56 ASP Chi-restraints excluded: chain k residue 69 ILE Chi-restraints excluded: chain k residue 110 SER Chi-restraints excluded: chain k residue 134 ILE Chi-restraints excluded: chain k residue 137 ASP Chi-restraints excluded: chain k residue 172 ILE Chi-restraints excluded: chain l residue 180 LEU Chi-restraints excluded: chain o residue 6 ASN Chi-restraints excluded: chain o residue 26 LEU Chi-restraints excluded: chain o residue 133 MET Chi-restraints excluded: chain o residue 353 GLU Chi-restraints excluded: chain o residue 378 VAL Chi-restraints excluded: chain o residue 390 GLU Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 56 ASP Chi-restraints excluded: chain p residue 64 LEU Chi-restraints excluded: chain p residue 79 ASN Chi-restraints excluded: chain p residue 83 LEU Chi-restraints excluded: chain p residue 122 ILE Chi-restraints excluded: chain p residue 137 ASP Chi-restraints excluded: chain p residue 172 ILE Chi-restraints excluded: chain q residue 135 ASP Chi-restraints excluded: chain q residue 161 ASP Chi-restraints excluded: chain q residue 180 LEU Chi-restraints excluded: chain t residue 6 ASN Chi-restraints excluded: chain t residue 16 LYS Chi-restraints excluded: chain t residue 36 ASN Chi-restraints excluded: chain t residue 43 SER Chi-restraints excluded: chain t residue 223 SER Chi-restraints excluded: chain t residue 609 SER Chi-restraints excluded: chain u residue 69 ILE Chi-restraints excluded: chain u residue 83 LEU Chi-restraints excluded: chain u residue 110 SER Chi-restraints excluded: chain u residue 117 VAL Chi-restraints excluded: chain u residue 146 ASP Chi-restraints excluded: chain u residue 172 ILE Chi-restraints excluded: chain v residue 180 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1488 random chunks: chunk 1197 optimal weight: 4.9990 chunk 816 optimal weight: 8.9990 chunk 20 optimal weight: 6.9990 chunk 1070 optimal weight: 4.9990 chunk 593 optimal weight: 4.9990 chunk 1227 optimal weight: 20.0000 chunk 994 optimal weight: 9.9990 chunk 1 optimal weight: 1.9990 chunk 734 optimal weight: 9.9990 chunk 1290 optimal weight: 6.9990 chunk 362 optimal weight: 9.9990 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 6 ASN ** A 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 147 ASN D 6 ASN D 389 ASN D 566 GLN ** D 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 6 ASN I 36 ASN ** I 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 124 HIS ** L 539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 6 ASN ** P 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 147 ASN Q 190 GLN U 6 ASN U 36 ASN U 389 ASN U 566 GLN ** U 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 6 ASN Z 639 GLN ** 0 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 6 ASN 5 190 GLN 9 6 ASN 9 389 ASN ** 9 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 539 GLN e 6 ASN ** e 639 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 124 HIS ** h 539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 6 ASN k 147 ASN k 190 GLN m 539 GLN o 6 ASN o 389 ASN o 566 GLN ** o 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 6 ASN t 36 ASN t 639 GLN ** t 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 124 HIS u 147 ASN ** w 539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8309 moved from start: 0.2358 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.104 125916 Z= 0.441 Angle : 0.679 13.997 170004 Z= 0.349 Chirality : 0.049 0.158 18372 Planarity : 0.005 0.064 22128 Dihedral : 5.247 57.753 16588 Min Nonbonded Distance : 2.107 Molprobity Statistics. All-atom Clashscore : 10.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.73 % Favored : 97.27 % Rotamer: Outliers : 3.27 % Allowed : 13.82 % Favored : 82.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.46 (0.07), residues: 14928 helix: 1.22 (0.06), residues: 6636 sheet: 0.63 (0.12), residues: 1548 loop : -0.67 (0.07), residues: 6744 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP A 335 HIS 0.010 0.002 HIS o 173 PHE 0.023 0.002 PHE K 147 TYR 0.020 0.002 TYR l 8 ARG 0.007 0.001 ARG 1 112 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29856 Ramachandran restraints generated. 14928 Oldfield, 0 Emsley, 14928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29856 Ramachandran restraints generated. 14928 Oldfield, 0 Emsley, 14928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2446 residues out of total 13536 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 443 poor density : 2003 time to evaluate : 10.488 Fit side-chains revert: symmetry clash REVERT: A 106 LYS cc_start: 0.8504 (mttm) cc_final: 0.7916 (mtmm) REVERT: A 155 TYR cc_start: 0.7944 (m-80) cc_final: 0.7644 (m-80) REVERT: A 228 LYS cc_start: 0.8398 (mttt) cc_final: 0.8149 (mttp) REVERT: A 534 LYS cc_start: 0.8440 (tttt) cc_final: 0.8070 (ttpt) REVERT: A 666 LEU cc_start: 0.8832 (OUTLIER) cc_final: 0.8275 (mp) REVERT: B 59 GLU cc_start: 0.7954 (OUTLIER) cc_final: 0.7700 (pt0) REVERT: B 64 LEU cc_start: 0.8906 (OUTLIER) cc_final: 0.8689 (mp) REVERT: C 1 MET cc_start: 0.9362 (ptt) cc_final: 0.9117 (ptt) REVERT: C 46 ASP cc_start: 0.6895 (t70) cc_final: 0.6524 (t0) REVERT: C 53 ASP cc_start: 0.6846 (m-30) cc_final: 0.6541 (m-30) REVERT: C 126 ASN cc_start: 0.9046 (m-40) cc_final: 0.8531 (m110) REVERT: C 172 GLU cc_start: 0.7297 (mm-30) cc_final: 0.6946 (mm-30) REVERT: C 202 GLU cc_start: 0.8096 (OUTLIER) cc_final: 0.7649 (tt0) REVERT: M 472 GLU cc_start: 0.8038 (OUTLIER) cc_final: 0.7581 (pt0) REVERT: M 506 LYS cc_start: 0.8603 (mmmt) cc_final: 0.8219 (mmmm) REVERT: M 514 GLU cc_start: 0.8545 (tt0) cc_final: 0.7744 (tt0) REVERT: M 516 GLU cc_start: 0.8332 (tt0) cc_final: 0.7961 (tt0) REVERT: D 73 LYS cc_start: 0.6033 (tttm) cc_final: 0.5595 (mtpt) REVERT: D 120 ASP cc_start: 0.8164 (m-30) cc_final: 0.7571 (m-30) REVERT: D 131 GLN cc_start: 0.8071 (tp40) cc_final: 0.7368 (tp40) REVERT: D 151 LEU cc_start: 0.8283 (tp) cc_final: 0.8075 (tt) REVERT: D 227 ASN cc_start: 0.7507 (t0) cc_final: 0.7296 (m-40) REVERT: D 233 ASP cc_start: 0.8773 (m-30) cc_final: 0.8503 (m-30) REVERT: D 547 ARG cc_start: 0.8223 (OUTLIER) cc_final: 0.3526 (tmt-80) REVERT: D 666 LEU cc_start: 0.8834 (mp) cc_final: 0.8109 (mt) REVERT: E 64 LEU cc_start: 0.8901 (OUTLIER) cc_final: 0.8553 (mp) REVERT: E 83 LEU cc_start: 0.9084 (OUTLIER) cc_final: 0.8516 (mt) REVERT: E 221 ARG cc_start: 0.7875 (ttt180) cc_final: 0.7624 (ttt90) REVERT: F 112 ARG cc_start: 0.9004 (OUTLIER) cc_final: 0.7722 (ptp-170) REVERT: F 173 GLU cc_start: 0.7467 (OUTLIER) cc_final: 0.7169 (mm-30) REVERT: F 180 LEU cc_start: 0.9089 (OUTLIER) cc_final: 0.8743 (tp) REVERT: I 89 SER cc_start: 0.8780 (m) cc_final: 0.8458 (p) REVERT: I 120 ASP cc_start: 0.7935 (m-30) cc_final: 0.7263 (m-30) REVERT: I 390 GLU cc_start: 0.7607 (mm-30) cc_final: 0.7277 (mm-30) REVERT: I 422 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8914 (tp) REVERT: I 617 GLU cc_start: 0.8114 (mm-30) cc_final: 0.7814 (mt-10) REVERT: I 643 GLN cc_start: 0.8251 (pt0) cc_final: 0.7888 (pt0) REVERT: I 650 GLN cc_start: 0.7305 (mt0) cc_final: 0.6974 (mm-40) REVERT: I 682 ASP cc_start: 0.8300 (OUTLIER) cc_final: 0.7980 (t0) REVERT: J 64 LEU cc_start: 0.8709 (OUTLIER) cc_final: 0.8293 (mp) REVERT: J 86 MET cc_start: 0.8680 (ttm) cc_final: 0.8431 (ttm) REVERT: J 225 LYS cc_start: 0.8612 (tttt) cc_final: 0.8371 (tttp) REVERT: J 231 GLU cc_start: 0.8216 (OUTLIER) cc_final: 0.7805 (tt0) REVERT: K 104 GLN cc_start: 0.8869 (mt0) cc_final: 0.8604 (mt0) REVERT: K 184 GLU cc_start: 0.7916 (mm-30) cc_final: 0.7375 (mm-30) REVERT: K 197 GLU cc_start: 0.8284 (tt0) cc_final: 0.7831 (tt0) REVERT: K 202 GLU cc_start: 0.8186 (OUTLIER) cc_final: 0.7659 (tt0) REVERT: K 221 LEU cc_start: 0.8567 (mt) cc_final: 0.8334 (mt) REVERT: L 472 GLU cc_start: 0.8093 (pt0) cc_final: 0.6888 (mt-10) REVERT: L 516 GLU cc_start: 0.8492 (tt0) cc_final: 0.8137 (tt0) REVERT: P 106 LYS cc_start: 0.8436 (mttm) cc_final: 0.8192 (mtmm) REVERT: P 155 TYR cc_start: 0.7961 (m-80) cc_final: 0.7651 (m-80) REVERT: P 172 ASN cc_start: 0.9129 (t0) cc_final: 0.8914 (t0) REVERT: P 617 GLU cc_start: 0.7993 (mm-30) cc_final: 0.7561 (mt-10) REVERT: Q 59 GLU cc_start: 0.7911 (OUTLIER) cc_final: 0.7673 (pt0) REVERT: Q 64 LEU cc_start: 0.8885 (OUTLIER) cc_final: 0.8682 (mp) REVERT: R 1 MET cc_start: 0.9352 (ptt) cc_final: 0.9129 (ptt) REVERT: R 46 ASP cc_start: 0.6927 (t70) cc_final: 0.6543 (t0) REVERT: R 53 ASP cc_start: 0.7023 (m-30) cc_final: 0.6733 (m-30) REVERT: R 126 ASN cc_start: 0.9028 (m-40) cc_final: 0.8488 (m110) REVERT: R 202 GLU cc_start: 0.8127 (OUTLIER) cc_final: 0.7641 (tt0) REVERT: R 214 ASP cc_start: 0.7112 (m-30) cc_final: 0.6755 (m-30) REVERT: S 506 LYS cc_start: 0.8578 (mmmt) cc_final: 0.8235 (mmmm) REVERT: S 516 GLU cc_start: 0.8388 (tt0) cc_final: 0.8098 (tt0) REVERT: U 19 LYS cc_start: 0.8478 (tttt) cc_final: 0.8070 (tttm) REVERT: U 120 ASP cc_start: 0.8173 (m-30) cc_final: 0.7593 (m-30) REVERT: U 131 GLN cc_start: 0.8170 (tp40) cc_final: 0.7444 (tp40) REVERT: U 233 ASP cc_start: 0.8821 (m-30) cc_final: 0.8572 (m-30) REVERT: U 547 ARG cc_start: 0.8226 (OUTLIER) cc_final: 0.3488 (tmt-80) REVERT: U 602 LYS cc_start: 0.8515 (mttp) cc_final: 0.7972 (mmtt) REVERT: U 614 ARG cc_start: 0.8108 (mmp80) cc_final: 0.7764 (mmt90) REVERT: U 666 LEU cc_start: 0.8804 (mp) cc_final: 0.8061 (mt) REVERT: V 64 LEU cc_start: 0.8885 (OUTLIER) cc_final: 0.8539 (mp) REVERT: V 83 LEU cc_start: 0.9054 (OUTLIER) cc_final: 0.8522 (mt) REVERT: W 112 ARG cc_start: 0.8979 (OUTLIER) cc_final: 0.7692 (ptp-170) REVERT: W 161 ASP cc_start: 0.8846 (OUTLIER) cc_final: 0.8230 (t70) REVERT: W 173 GLU cc_start: 0.7623 (OUTLIER) cc_final: 0.7365 (tt0) REVERT: W 180 LEU cc_start: 0.9118 (OUTLIER) cc_final: 0.8762 (tp) REVERT: W 218 LYS cc_start: 0.7829 (tttt) cc_final: 0.7411 (tmtt) REVERT: X 506 LYS cc_start: 0.8490 (mmmt) cc_final: 0.8247 (mmtp) REVERT: Z 89 SER cc_start: 0.8768 (m) cc_final: 0.8468 (p) REVERT: Z 120 ASP cc_start: 0.7928 (m-30) cc_final: 0.7447 (m-30) REVERT: Z 189 MET cc_start: 0.8983 (tpt) cc_final: 0.8582 (tpt) REVERT: Z 390 GLU cc_start: 0.7674 (mm-30) cc_final: 0.7330 (mm-30) REVERT: Z 422 LEU cc_start: 0.9211 (OUTLIER) cc_final: 0.8971 (tp) REVERT: Z 617 GLU cc_start: 0.8115 (mm-30) cc_final: 0.7838 (mt-10) REVERT: Z 677 ARG cc_start: 0.8246 (mmt180) cc_final: 0.8022 (mmt180) REVERT: Z 684 LYS cc_start: 0.7740 (tmmt) cc_final: 0.7494 (tttt) REVERT: 0 15 ASP cc_start: 0.7498 (OUTLIER) cc_final: 0.7270 (t70) REVERT: 0 51 LYS cc_start: 0.8777 (mttt) cc_final: 0.8548 (mttp) REVERT: 0 64 LEU cc_start: 0.8707 (OUTLIER) cc_final: 0.8339 (mp) REVERT: 0 86 MET cc_start: 0.8671 (ttm) cc_final: 0.8413 (ttm) REVERT: 0 169 MET cc_start: 0.8131 (mtp) cc_final: 0.7775 (mtp) REVERT: 0 225 LYS cc_start: 0.8599 (tttt) cc_final: 0.8348 (tttp) REVERT: 0 231 GLU cc_start: 0.8193 (OUTLIER) cc_final: 0.7904 (tm-30) REVERT: 1 49 LYS cc_start: 0.7958 (mttp) cc_final: 0.7546 (mtmt) REVERT: 1 104 GLN cc_start: 0.8877 (mt0) cc_final: 0.8617 (mt0) REVERT: 1 161 ASP cc_start: 0.8762 (OUTLIER) cc_final: 0.8478 (t70) REVERT: 1 184 GLU cc_start: 0.7916 (mm-30) cc_final: 0.7421 (mm-30) REVERT: 1 201 LYS cc_start: 0.8452 (mtpp) cc_final: 0.7851 (tttp) REVERT: 1 202 GLU cc_start: 0.8188 (OUTLIER) cc_final: 0.7694 (tt0) REVERT: 1 221 LEU cc_start: 0.8555 (mt) cc_final: 0.8286 (mt) REVERT: 4 106 LYS cc_start: 0.8168 (mttm) cc_final: 0.7582 (mtmm) REVERT: 4 155 TYR cc_start: 0.7863 (m-80) cc_final: 0.7621 (m-80) REVERT: 4 666 LEU cc_start: 0.8834 (OUTLIER) cc_final: 0.8283 (mp) REVERT: 5 59 GLU cc_start: 0.7793 (OUTLIER) cc_final: 0.7474 (pt0) REVERT: 5 64 LEU cc_start: 0.8898 (OUTLIER) cc_final: 0.8690 (mp) REVERT: 5 123 LYS cc_start: 0.8271 (tttt) cc_final: 0.7851 (tttp) REVERT: 6 1 MET cc_start: 0.9365 (ptt) cc_final: 0.9109 (ptt) REVERT: 6 46 ASP cc_start: 0.6911 (t70) cc_final: 0.6617 (t0) REVERT: 6 53 ASP cc_start: 0.6960 (m-30) cc_final: 0.6603 (m-30) REVERT: 6 62 ASP cc_start: 0.8601 (m-30) cc_final: 0.8133 (m-30) REVERT: 6 126 ASN cc_start: 0.9047 (m-40) cc_final: 0.8483 (m110) REVERT: 6 172 GLU cc_start: 0.7412 (mm-30) cc_final: 0.7022 (mm-30) REVERT: 6 202 GLU cc_start: 0.8138 (OUTLIER) cc_final: 0.7734 (tt0) REVERT: 6 214 ASP cc_start: 0.7033 (m-30) cc_final: 0.6639 (m-30) REVERT: 7 506 LYS cc_start: 0.8615 (mmmt) cc_final: 0.8223 (mmmm) REVERT: 7 516 GLU cc_start: 0.8424 (tt0) cc_final: 0.8033 (tt0) REVERT: 9 131 GLN cc_start: 0.8075 (tp40) cc_final: 0.7392 (tp40) REVERT: 9 151 LEU cc_start: 0.8279 (tp) cc_final: 0.8078 (tt) REVERT: 9 227 ASN cc_start: 0.7455 (t0) cc_final: 0.7253 (m-40) REVERT: 9 233 ASP cc_start: 0.8794 (m-30) cc_final: 0.8539 (m-30) REVERT: 9 547 ARG cc_start: 0.8233 (OUTLIER) cc_final: 0.3900 (tmt-80) REVERT: 9 614 ARG cc_start: 0.8159 (mmp80) cc_final: 0.7749 (mmt90) REVERT: 9 666 LEU cc_start: 0.8820 (mp) cc_final: 0.8103 (mt) REVERT: a 53 GLU cc_start: 0.7988 (mm-30) cc_final: 0.7634 (mm-30) REVERT: a 64 LEU cc_start: 0.8885 (OUTLIER) cc_final: 0.8536 (mp) REVERT: a 83 LEU cc_start: 0.9081 (OUTLIER) cc_final: 0.8495 (mt) REVERT: b 112 ARG cc_start: 0.8999 (OUTLIER) cc_final: 0.7737 (ptp-170) REVERT: b 161 ASP cc_start: 0.8858 (OUTLIER) cc_final: 0.8223 (t70) REVERT: c 475 GLU cc_start: 0.7685 (mt-10) cc_final: 0.7424 (mt-10) REVERT: c 506 LYS cc_start: 0.8474 (mmmt) cc_final: 0.8241 (mmtp) REVERT: c 514 GLU cc_start: 0.8704 (tt0) cc_final: 0.8140 (tt0) REVERT: e 120 ASP cc_start: 0.7968 (m-30) cc_final: 0.7481 (m-30) REVERT: e 390 GLU cc_start: 0.7629 (mm-30) cc_final: 0.7338 (mm-30) REVERT: e 422 LEU cc_start: 0.9161 (OUTLIER) cc_final: 0.8897 (tp) REVERT: e 533 ILE cc_start: 0.8826 (mm) cc_final: 0.8578 (mm) REVERT: e 617 GLU cc_start: 0.8084 (mm-30) cc_final: 0.7777 (mt-10) REVERT: e 682 ASP cc_start: 0.8288 (OUTLIER) cc_final: 0.7962 (t0) REVERT: f 12 VAL cc_start: 0.9093 (OUTLIER) cc_final: 0.8519 (t) REVERT: f 64 LEU cc_start: 0.8644 (OUTLIER) cc_final: 0.8257 (mp) REVERT: f 116 ARG cc_start: 0.8568 (mtp180) cc_final: 0.8175 (mmm-85) REVERT: f 169 MET cc_start: 0.8151 (mtp) cc_final: 0.7818 (mtp) REVERT: f 231 GLU cc_start: 0.8202 (OUTLIER) cc_final: 0.7878 (tt0) REVERT: g 49 LYS cc_start: 0.8003 (mttp) cc_final: 0.7547 (mtmt) REVERT: g 161 ASP cc_start: 0.8815 (OUTLIER) cc_final: 0.8563 (t70) REVERT: g 184 GLU cc_start: 0.7903 (mm-30) cc_final: 0.7380 (mm-30) REVERT: g 221 LEU cc_start: 0.8597 (mt) cc_final: 0.8341 (mt) REVERT: h 472 GLU cc_start: 0.8063 (pt0) cc_final: 0.6842 (mt-10) REVERT: j 106 LYS cc_start: 0.8525 (mttm) cc_final: 0.7938 (mtmm) REVERT: j 155 TYR cc_start: 0.7869 (m-80) cc_final: 0.7605 (m-80) REVERT: j 172 ASN cc_start: 0.9024 (t0) cc_final: 0.8730 (t0) REVERT: j 548 GLU cc_start: 0.6945 (OUTLIER) cc_final: 0.6734 (tt0) REVERT: j 666 LEU cc_start: 0.8804 (OUTLIER) cc_final: 0.8255 (mp) REVERT: k 12 VAL cc_start: 0.8950 (OUTLIER) cc_final: 0.8540 (t) REVERT: k 59 GLU cc_start: 0.7929 (OUTLIER) cc_final: 0.7683 (pt0) REVERT: k 64 LEU cc_start: 0.8862 (OUTLIER) cc_final: 0.8634 (mp) REVERT: l 1 MET cc_start: 0.9371 (ptt) cc_final: 0.9112 (ptt) REVERT: l 46 ASP cc_start: 0.6924 (t70) cc_final: 0.6619 (t0) REVERT: l 53 ASP cc_start: 0.7050 (m-30) cc_final: 0.6633 (m-30) REVERT: l 62 ASP cc_start: 0.8595 (m-30) cc_final: 0.8138 (m-30) REVERT: l 126 ASN cc_start: 0.8833 (m-40) cc_final: 0.8360 (m110) REVERT: l 172 GLU cc_start: 0.7337 (mm-30) cc_final: 0.6982 (mm-30) REVERT: l 202 GLU cc_start: 0.8267 (OUTLIER) cc_final: 0.7880 (tt0) REVERT: m 506 LYS cc_start: 0.8610 (mmmt) cc_final: 0.8216 (mmmm) REVERT: m 516 GLU cc_start: 0.8392 (tt0) cc_final: 0.8017 (tt0) REVERT: o 32 LYS cc_start: 0.5704 (OUTLIER) cc_final: 0.4987 (ptmm) REVERT: o 120 ASP cc_start: 0.8177 (m-30) cc_final: 0.7582 (m-30) REVERT: o 131 GLN cc_start: 0.8067 (tp40) cc_final: 0.7356 (tp40) REVERT: o 233 ASP cc_start: 0.8788 (m-30) cc_final: 0.8530 (m-30) REVERT: o 547 ARG cc_start: 0.8216 (OUTLIER) cc_final: 0.3512 (tmt-80) REVERT: o 617 GLU cc_start: 0.7476 (mm-30) cc_final: 0.7089 (mt-10) REVERT: o 658 LEU cc_start: 0.8720 (OUTLIER) cc_final: 0.7866 (mp) REVERT: o 666 LEU cc_start: 0.8766 (mp) cc_final: 0.8009 (mt) REVERT: o 689 ARG cc_start: 0.7369 (ttm110) cc_final: 0.6983 (mtm180) REVERT: p 64 LEU cc_start: 0.8906 (OUTLIER) cc_final: 0.8536 (mp) REVERT: p 83 LEU cc_start: 0.9083 (OUTLIER) cc_final: 0.8565 (mt) REVERT: q 112 ARG cc_start: 0.8956 (OUTLIER) cc_final: 0.7689 (ptp-170) REVERT: q 161 ASP cc_start: 0.8887 (OUTLIER) cc_final: 0.8268 (t70) REVERT: q 173 GLU cc_start: 0.7583 (OUTLIER) cc_final: 0.7178 (mm-30) REVERT: q 180 LEU cc_start: 0.9134 (OUTLIER) cc_final: 0.8800 (tp) REVERT: r 472 GLU cc_start: 0.8062 (pt0) cc_final: 0.7802 (pt0) REVERT: r 514 GLU cc_start: 0.8658 (tt0) cc_final: 0.8307 (tt0) REVERT: t 89 SER cc_start: 0.8808 (m) cc_final: 0.8500 (p) REVERT: t 120 ASP cc_start: 0.7935 (m-30) cc_final: 0.7433 (m-30) REVERT: t 189 MET cc_start: 0.8984 (tpt) cc_final: 0.8602 (tpt) REVERT: t 390 GLU cc_start: 0.7611 (mm-30) cc_final: 0.7316 (mm-30) REVERT: t 422 LEU cc_start: 0.9202 (OUTLIER) cc_final: 0.8943 (tp) REVERT: t 617 GLU cc_start: 0.8062 (mm-30) cc_final: 0.7766 (mt-10) REVERT: t 643 GLN cc_start: 0.8227 (pt0) cc_final: 0.7897 (pt0) REVERT: t 682 ASP cc_start: 0.8303 (OUTLIER) cc_final: 0.7985 (t0) REVERT: u 64 LEU cc_start: 0.8689 (OUTLIER) cc_final: 0.8329 (mp) REVERT: u 86 MET cc_start: 0.8672 (ttm) cc_final: 0.8400 (ttm) REVERT: u 116 ARG cc_start: 0.8560 (mtp180) cc_final: 0.8185 (mmm-85) REVERT: u 169 MET cc_start: 0.8158 (mtp) cc_final: 0.7815 (mtp) REVERT: u 231 GLU cc_start: 0.8215 (OUTLIER) cc_final: 0.7914 (tm-30) REVERT: v 161 ASP cc_start: 0.8734 (OUTLIER) cc_final: 0.8480 (t70) REVERT: v 184 GLU cc_start: 0.7928 (mm-30) cc_final: 0.7424 (mm-30) REVERT: v 197 GLU cc_start: 0.8306 (tt0) cc_final: 0.7921 (tt0) REVERT: v 221 LEU cc_start: 0.8576 (mt) cc_final: 0.8312 (mt) REVERT: w 514 GLU cc_start: 0.8661 (tt0) cc_final: 0.7713 (tt0) outliers start: 443 outliers final: 290 residues processed: 2306 average time/residue: 1.1474 time to fit residues: 4496.2145 Evaluate side-chains 2330 residues out of total 13536 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 357 poor density : 1973 time to evaluate : 10.284 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 ASN Chi-restraints excluded: chain A residue 16 LYS Chi-restraints excluded: chain A residue 63 LEU Chi-restraints excluded: chain A residue 131 GLN Chi-restraints excluded: chain A residue 151 LEU Chi-restraints excluded: chain A residue 372 GLU Chi-restraints excluded: chain A residue 375 SER Chi-restraints excluded: chain A residue 378 VAL Chi-restraints excluded: chain A residue 433 MET Chi-restraints excluded: chain A residue 485 ILE Chi-restraints excluded: chain A residue 609 SER Chi-restraints excluded: chain A residue 666 LEU Chi-restraints excluded: chain B residue 12 VAL Chi-restraints excluded: chain B residue 24 THR Chi-restraints excluded: chain B residue 59 GLU Chi-restraints excluded: chain B residue 64 LEU Chi-restraints excluded: chain B residue 69 ILE Chi-restraints excluded: chain B residue 86 MET Chi-restraints excluded: chain B residue 110 SER Chi-restraints excluded: chain B residue 113 THR Chi-restraints excluded: chain B residue 117 VAL Chi-restraints excluded: chain B residue 134 ILE Chi-restraints excluded: chain B residue 137 ASP Chi-restraints excluded: chain B residue 172 ILE Chi-restraints excluded: chain C residue 37 SER Chi-restraints excluded: chain C residue 135 ASP Chi-restraints excluded: chain C residue 161 ASP Chi-restraints excluded: chain C residue 180 LEU Chi-restraints excluded: chain C residue 202 GLU Chi-restraints excluded: chain M residue 472 GLU Chi-restraints excluded: chain D residue 6 ASN Chi-restraints excluded: chain D residue 26 LEU Chi-restraints excluded: chain D residue 43 SER Chi-restraints excluded: chain D residue 63 LEU Chi-restraints excluded: chain D residue 89 SER Chi-restraints excluded: chain D residue 133 MET Chi-restraints excluded: chain D residue 230 GLU Chi-restraints excluded: chain D residue 353 GLU Chi-restraints excluded: chain D residue 378 VAL Chi-restraints excluded: chain D residue 390 GLU Chi-restraints excluded: chain D residue 422 LEU Chi-restraints excluded: chain D residue 547 ARG Chi-restraints excluded: chain E residue 24 THR Chi-restraints excluded: chain E residue 64 LEU Chi-restraints excluded: chain E residue 71 ILE Chi-restraints excluded: chain E residue 79 ASN Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain E residue 117 VAL Chi-restraints excluded: chain E residue 122 ILE Chi-restraints excluded: chain E residue 134 ILE Chi-restraints excluded: chain E residue 137 ASP Chi-restraints excluded: chain E residue 172 ILE Chi-restraints excluded: chain F residue 47 ILE Chi-restraints excluded: chain F residue 112 ARG Chi-restraints excluded: chain F residue 135 ASP Chi-restraints excluded: chain F residue 173 GLU Chi-restraints excluded: chain F residue 180 LEU Chi-restraints excluded: chain I residue 6 ASN Chi-restraints excluded: chain I residue 16 LYS Chi-restraints excluded: chain I residue 36 ASN Chi-restraints excluded: chain I residue 63 LEU Chi-restraints excluded: chain I residue 131 GLN Chi-restraints excluded: chain I residue 223 SER Chi-restraints excluded: chain I residue 230 GLU Chi-restraints excluded: chain I residue 372 GLU Chi-restraints excluded: chain I residue 383 GLU Chi-restraints excluded: chain I residue 400 ILE Chi-restraints excluded: chain I residue 422 LEU Chi-restraints excluded: chain I residue 433 MET Chi-restraints excluded: chain I residue 540 VAL Chi-restraints excluded: chain I residue 663 ILE Chi-restraints excluded: chain I residue 665 LYS Chi-restraints excluded: chain I residue 682 ASP Chi-restraints excluded: chain I residue 688 GLU Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 12 VAL Chi-restraints excluded: chain J residue 64 LEU Chi-restraints excluded: chain J residue 67 ASP Chi-restraints excluded: chain J residue 69 ILE Chi-restraints excluded: chain J residue 110 SER Chi-restraints excluded: chain J residue 117 VAL Chi-restraints excluded: chain J residue 172 ILE Chi-restraints excluded: chain J residue 231 GLU Chi-restraints excluded: chain K residue 47 ILE Chi-restraints excluded: chain K residue 127 ILE Chi-restraints excluded: chain K residue 130 CYS Chi-restraints excluded: chain K residue 180 LEU Chi-restraints excluded: chain K residue 202 GLU Chi-restraints excluded: chain P residue 6 ASN Chi-restraints excluded: chain P residue 16 LYS Chi-restraints excluded: chain P residue 63 LEU Chi-restraints excluded: chain P residue 131 GLN Chi-restraints excluded: chain P residue 151 LEU Chi-restraints excluded: chain P residue 263 GLU Chi-restraints excluded: chain P residue 375 SER Chi-restraints excluded: chain P residue 378 VAL Chi-restraints excluded: chain P residue 399 LEU Chi-restraints excluded: chain P residue 405 LEU Chi-restraints excluded: chain P residue 433 MET Chi-restraints excluded: chain Q residue 12 VAL Chi-restraints excluded: chain Q residue 24 THR Chi-restraints excluded: chain Q residue 59 GLU Chi-restraints excluded: chain Q residue 64 LEU Chi-restraints excluded: chain Q residue 69 ILE Chi-restraints excluded: chain Q residue 86 MET Chi-restraints excluded: chain Q residue 110 SER Chi-restraints excluded: chain Q residue 113 THR Chi-restraints excluded: chain Q residue 117 VAL Chi-restraints excluded: chain Q residue 134 ILE Chi-restraints excluded: chain Q residue 137 ASP Chi-restraints excluded: chain Q residue 172 ILE Chi-restraints excluded: chain R residue 37 SER Chi-restraints excluded: chain R residue 135 ASP Chi-restraints excluded: chain R residue 161 ASP Chi-restraints excluded: chain R residue 180 LEU Chi-restraints excluded: chain R residue 202 GLU Chi-restraints excluded: chain U residue 6 ASN Chi-restraints excluded: chain U residue 26 LEU Chi-restraints excluded: chain U residue 36 ASN Chi-restraints excluded: chain U residue 43 SER Chi-restraints excluded: chain U residue 63 LEU Chi-restraints excluded: chain U residue 89 SER Chi-restraints excluded: chain U residue 99 SER Chi-restraints excluded: chain U residue 133 MET Chi-restraints excluded: chain U residue 151 LEU Chi-restraints excluded: chain U residue 228 LYS Chi-restraints excluded: chain U residue 230 GLU Chi-restraints excluded: chain U residue 378 VAL Chi-restraints excluded: chain U residue 390 GLU Chi-restraints excluded: chain U residue 400 ILE Chi-restraints excluded: chain U residue 422 LEU Chi-restraints excluded: chain U residue 547 ARG Chi-restraints excluded: chain V residue 24 THR Chi-restraints excluded: chain V residue 59 GLU Chi-restraints excluded: chain V residue 64 LEU Chi-restraints excluded: chain V residue 71 ILE Chi-restraints excluded: chain V residue 79 ASN Chi-restraints excluded: chain V residue 83 LEU Chi-restraints excluded: chain V residue 110 SER Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 122 ILE Chi-restraints excluded: chain V residue 134 ILE Chi-restraints excluded: chain V residue 137 ASP Chi-restraints excluded: chain V residue 172 ILE Chi-restraints excluded: chain W residue 112 ARG Chi-restraints excluded: chain W residue 135 ASP Chi-restraints excluded: chain W residue 161 ASP Chi-restraints excluded: chain W residue 173 GLU Chi-restraints excluded: chain W residue 180 LEU Chi-restraints excluded: chain Z residue 6 ASN Chi-restraints excluded: chain Z residue 16 LYS Chi-restraints excluded: chain Z residue 43 SER Chi-restraints excluded: chain Z residue 63 LEU Chi-restraints excluded: chain Z residue 223 SER Chi-restraints excluded: chain Z residue 230 GLU Chi-restraints excluded: chain Z residue 372 GLU Chi-restraints excluded: chain Z residue 383 GLU Chi-restraints excluded: chain Z residue 400 ILE Chi-restraints excluded: chain Z residue 422 LEU Chi-restraints excluded: chain Z residue 433 MET Chi-restraints excluded: chain Z residue 610 ASP Chi-restraints excluded: chain Z residue 665 LYS Chi-restraints excluded: chain 0 residue 1 MET Chi-restraints excluded: chain 0 residue 12 VAL Chi-restraints excluded: chain 0 residue 15 ASP Chi-restraints excluded: chain 0 residue 39 ILE Chi-restraints excluded: chain 0 residue 64 LEU Chi-restraints excluded: chain 0 residue 67 ASP Chi-restraints excluded: chain 0 residue 69 ILE Chi-restraints excluded: chain 0 residue 110 SER Chi-restraints excluded: chain 0 residue 117 VAL Chi-restraints excluded: chain 0 residue 146 ASP Chi-restraints excluded: chain 0 residue 172 ILE Chi-restraints excluded: chain 0 residue 231 GLU Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 127 ILE Chi-restraints excluded: chain 1 residue 130 CYS Chi-restraints excluded: chain 1 residue 161 ASP Chi-restraints excluded: chain 1 residue 180 LEU Chi-restraints excluded: chain 1 residue 202 GLU Chi-restraints excluded: chain 4 residue 6 ASN Chi-restraints excluded: chain 4 residue 16 LYS Chi-restraints excluded: chain 4 residue 63 LEU Chi-restraints excluded: chain 4 residue 131 GLN Chi-restraints excluded: chain 4 residue 151 LEU Chi-restraints excluded: chain 4 residue 238 GLU Chi-restraints excluded: chain 4 residue 375 SER Chi-restraints excluded: chain 4 residue 378 VAL Chi-restraints excluded: chain 4 residue 433 MET Chi-restraints excluded: chain 4 residue 609 SER Chi-restraints excluded: chain 4 residue 666 LEU Chi-restraints excluded: chain 5 residue 12 VAL Chi-restraints excluded: chain 5 residue 24 THR Chi-restraints excluded: chain 5 residue 59 GLU Chi-restraints excluded: chain 5 residue 64 LEU Chi-restraints excluded: chain 5 residue 86 MET Chi-restraints excluded: chain 5 residue 110 SER Chi-restraints excluded: chain 5 residue 113 THR Chi-restraints excluded: chain 5 residue 117 VAL Chi-restraints excluded: chain 5 residue 137 ASP Chi-restraints excluded: chain 5 residue 172 ILE Chi-restraints excluded: chain 6 residue 135 ASP Chi-restraints excluded: chain 6 residue 180 LEU Chi-restraints excluded: chain 6 residue 202 GLU Chi-restraints excluded: chain 7 residue 472 GLU Chi-restraints excluded: chain 9 residue 6 ASN Chi-restraints excluded: chain 9 residue 26 LEU Chi-restraints excluded: chain 9 residue 43 SER Chi-restraints excluded: chain 9 residue 63 LEU Chi-restraints excluded: chain 9 residue 89 SER Chi-restraints excluded: chain 9 residue 230 GLU Chi-restraints excluded: chain 9 residue 353 GLU Chi-restraints excluded: chain 9 residue 378 VAL Chi-restraints excluded: chain 9 residue 390 GLU Chi-restraints excluded: chain 9 residue 400 ILE Chi-restraints excluded: chain 9 residue 422 LEU Chi-restraints excluded: chain 9 residue 547 ARG Chi-restraints excluded: chain 9 residue 611 THR Chi-restraints excluded: chain a residue 24 THR Chi-restraints excluded: chain a residue 39 ILE Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 71 ILE Chi-restraints excluded: chain a residue 79 ASN Chi-restraints excluded: chain a residue 83 LEU Chi-restraints excluded: chain a residue 110 SER Chi-restraints excluded: chain a residue 117 VAL Chi-restraints excluded: chain a residue 122 ILE Chi-restraints excluded: chain a residue 134 ILE Chi-restraints excluded: chain a residue 137 ASP Chi-restraints excluded: chain a residue 172 ILE Chi-restraints excluded: chain b residue 112 ARG Chi-restraints excluded: chain b residue 135 ASP Chi-restraints excluded: chain b residue 161 ASP Chi-restraints excluded: chain e residue 6 ASN Chi-restraints excluded: chain e residue 16 LYS Chi-restraints excluded: chain e residue 63 LEU Chi-restraints excluded: chain e residue 89 SER Chi-restraints excluded: chain e residue 223 SER Chi-restraints excluded: chain e residue 230 GLU Chi-restraints excluded: chain e residue 372 GLU Chi-restraints excluded: chain e residue 400 ILE Chi-restraints excluded: chain e residue 422 LEU Chi-restraints excluded: chain e residue 433 MET Chi-restraints excluded: chain e residue 540 VAL Chi-restraints excluded: chain e residue 609 SER Chi-restraints excluded: chain e residue 643 GLN Chi-restraints excluded: chain e residue 663 ILE Chi-restraints excluded: chain e residue 665 LYS Chi-restraints excluded: chain e residue 682 ASP Chi-restraints excluded: chain f residue 1 MET Chi-restraints excluded: chain f residue 12 VAL Chi-restraints excluded: chain f residue 64 LEU Chi-restraints excluded: chain f residue 67 ASP Chi-restraints excluded: chain f residue 69 ILE Chi-restraints excluded: chain f residue 110 SER Chi-restraints excluded: chain f residue 113 THR Chi-restraints excluded: chain f residue 117 VAL Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 172 ILE Chi-restraints excluded: chain f residue 231 GLU Chi-restraints excluded: chain g residue 47 ILE Chi-restraints excluded: chain g residue 127 ILE Chi-restraints excluded: chain g residue 130 CYS Chi-restraints excluded: chain g residue 161 ASP Chi-restraints excluded: chain g residue 180 LEU Chi-restraints excluded: chain j residue 6 ASN Chi-restraints excluded: chain j residue 16 LYS Chi-restraints excluded: chain j residue 63 LEU Chi-restraints excluded: chain j residue 131 GLN Chi-restraints excluded: chain j residue 133 MET Chi-restraints excluded: chain j residue 151 LEU Chi-restraints excluded: chain j residue 372 GLU Chi-restraints excluded: chain j residue 378 VAL Chi-restraints excluded: chain j residue 399 LEU Chi-restraints excluded: chain j residue 433 MET Chi-restraints excluded: chain j residue 548 GLU Chi-restraints excluded: chain j residue 609 SER Chi-restraints excluded: chain j residue 666 LEU Chi-restraints excluded: chain k residue 12 VAL Chi-restraints excluded: chain k residue 24 THR Chi-restraints excluded: chain k residue 59 GLU Chi-restraints excluded: chain k residue 64 LEU Chi-restraints excluded: chain k residue 69 ILE Chi-restraints excluded: chain k residue 86 MET Chi-restraints excluded: chain k residue 110 SER Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain k residue 117 VAL Chi-restraints excluded: chain k residue 134 ILE Chi-restraints excluded: chain k residue 137 ASP Chi-restraints excluded: chain k residue 172 ILE Chi-restraints excluded: chain l residue 135 ASP Chi-restraints excluded: chain l residue 161 ASP Chi-restraints excluded: chain l residue 180 LEU Chi-restraints excluded: chain l residue 202 GLU Chi-restraints excluded: chain o residue 6 ASN Chi-restraints excluded: chain o residue 26 LEU Chi-restraints excluded: chain o residue 32 LYS Chi-restraints excluded: chain o residue 43 SER Chi-restraints excluded: chain o residue 63 LEU Chi-restraints excluded: chain o residue 89 SER Chi-restraints excluded: chain o residue 99 SER Chi-restraints excluded: chain o residue 133 MET Chi-restraints excluded: chain o residue 151 LEU Chi-restraints excluded: chain o residue 230 GLU Chi-restraints excluded: chain o residue 353 GLU Chi-restraints excluded: chain o residue 378 VAL Chi-restraints excluded: chain o residue 390 GLU Chi-restraints excluded: chain o residue 400 ILE Chi-restraints excluded: chain o residue 422 LEU Chi-restraints excluded: chain o residue 547 ARG Chi-restraints excluded: chain o residue 611 THR Chi-restraints excluded: chain o residue 658 LEU Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 39 ILE Chi-restraints excluded: chain p residue 56 ASP Chi-restraints excluded: chain p residue 64 LEU Chi-restraints excluded: chain p residue 71 ILE Chi-restraints excluded: chain p residue 79 ASN Chi-restraints excluded: chain p residue 83 LEU Chi-restraints excluded: chain p residue 117 VAL Chi-restraints excluded: chain p residue 122 ILE Chi-restraints excluded: chain p residue 134 ILE Chi-restraints excluded: chain p residue 137 ASP Chi-restraints excluded: chain p residue 172 ILE Chi-restraints excluded: chain q residue 112 ARG Chi-restraints excluded: chain q residue 135 ASP Chi-restraints excluded: chain q residue 161 ASP Chi-restraints excluded: chain q residue 173 GLU Chi-restraints excluded: chain q residue 180 LEU Chi-restraints excluded: chain t residue 6 ASN Chi-restraints excluded: chain t residue 16 LYS Chi-restraints excluded: chain t residue 43 SER Chi-restraints excluded: chain t residue 63 LEU Chi-restraints excluded: chain t residue 223 SER Chi-restraints excluded: chain t residue 230 GLU Chi-restraints excluded: chain t residue 422 LEU Chi-restraints excluded: chain t residue 433 MET Chi-restraints excluded: chain t residue 540 VAL Chi-restraints excluded: chain t residue 609 SER Chi-restraints excluded: chain t residue 610 ASP Chi-restraints excluded: chain t residue 663 ILE Chi-restraints excluded: chain t residue 665 LYS Chi-restraints excluded: chain t residue 682 ASP Chi-restraints excluded: chain u residue 1 MET Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 64 LEU Chi-restraints excluded: chain u residue 69 ILE Chi-restraints excluded: chain u residue 110 SER Chi-restraints excluded: chain u residue 117 VAL Chi-restraints excluded: chain u residue 146 ASP Chi-restraints excluded: chain u residue 172 ILE Chi-restraints excluded: chain u residue 231 GLU Chi-restraints excluded: chain v residue 47 ILE Chi-restraints excluded: chain v residue 127 ILE Chi-restraints excluded: chain v residue 130 CYS Chi-restraints excluded: chain v residue 161 ASP Chi-restraints excluded: chain v residue 180 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1488 random chunks: chunk 483 optimal weight: 20.0000 chunk 1295 optimal weight: 3.9990 chunk 284 optimal weight: 0.9980 chunk 844 optimal weight: 3.9990 chunk 355 optimal weight: 1.9990 chunk 1439 optimal weight: 4.9990 chunk 1195 optimal weight: 0.7980 chunk 666 optimal weight: 0.8980 chunk 119 optimal weight: 5.9990 chunk 476 optimal weight: 8.9990 chunk 755 optimal weight: 10.0000 overall best weight: 1.7384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 6 ASN D 6 ASN ** D 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 389 ASN ** D 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 124 HIS I 6 ASN I 36 ASN ** I 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 3 ASN L 539 GLN P 6 ASN Q 190 GLN Q 192 ASN U 6 ASN U 36 ASN U 389 ASN U 566 GLN ** U 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 6 ASN ** Z 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 124 HIS 2 539 GLN 4 6 ASN 5 190 GLN 9 6 ASN ** 9 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 389 ASN ** 9 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 6 ASN ** e 639 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 539 GLN j 6 ASN j 82 GLN o 6 ASN o 200 GLN o 389 ASN o 566 GLN ** o 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 6 ASN ** t 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 539 GLN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8259 moved from start: 0.2497 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 125916 Z= 0.204 Angle : 0.534 11.902 170004 Z= 0.279 Chirality : 0.044 0.154 18372 Planarity : 0.004 0.064 22128 Dihedral : 4.806 55.207 16588 Min Nonbonded Distance : 2.151 Molprobity Statistics. All-atom Clashscore : 9.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.92 % Favored : 98.08 % Rotamer: Outliers : 3.04 % Allowed : 14.70 % Favored : 82.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.97 (0.07), residues: 14928 helix: 1.73 (0.06), residues: 6552 sheet: 0.71 (0.12), residues: 1572 loop : -0.42 (0.08), residues: 6804 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP D 335 HIS 0.008 0.001 HIS I 173 PHE 0.017 0.001 PHE 1 147 TYR 0.013 0.001 TYR F 8 ARG 0.005 0.000 ARG J 116 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29856 Ramachandran restraints generated. 14928 Oldfield, 0 Emsley, 14928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29856 Ramachandran restraints generated. 14928 Oldfield, 0 Emsley, 14928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2482 residues out of total 13536 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 412 poor density : 2070 time to evaluate : 10.207 Fit side-chains REVERT: A 106 LYS cc_start: 0.8514 (mttm) cc_final: 0.8007 (mtmm) REVERT: A 155 TYR cc_start: 0.7923 (m-80) cc_final: 0.7678 (m-80) REVERT: A 228 LYS cc_start: 0.8367 (mttt) cc_final: 0.8117 (mttp) REVERT: A 534 LYS cc_start: 0.8340 (tttt) cc_final: 0.7984 (mtmt) REVERT: A 666 LEU cc_start: 0.8758 (OUTLIER) cc_final: 0.8478 (mp) REVERT: C 1 MET cc_start: 0.9332 (ptt) cc_final: 0.9066 (ptt) REVERT: C 46 ASP cc_start: 0.6857 (t70) cc_final: 0.6481 (t70) REVERT: C 53 ASP cc_start: 0.6592 (m-30) cc_final: 0.6270 (m-30) REVERT: C 62 ASP cc_start: 0.8562 (m-30) cc_final: 0.8161 (m-30) REVERT: C 126 ASN cc_start: 0.9071 (m-40) cc_final: 0.8508 (m-40) REVERT: C 172 GLU cc_start: 0.7249 (mm-30) cc_final: 0.6897 (mm-30) REVERT: C 202 GLU cc_start: 0.8014 (OUTLIER) cc_final: 0.7563 (tt0) REVERT: M 514 GLU cc_start: 0.8562 (tt0) cc_final: 0.7736 (tt0) REVERT: M 516 GLU cc_start: 0.8360 (tt0) cc_final: 0.8011 (tt0) REVERT: M 517 GLU cc_start: 0.7413 (tt0) cc_final: 0.7173 (tt0) REVERT: D 120 ASP cc_start: 0.8091 (m-30) cc_final: 0.7527 (m-30) REVERT: D 131 GLN cc_start: 0.8138 (tp40) cc_final: 0.7541 (tp40) REVERT: D 151 LEU cc_start: 0.8323 (tp) cc_final: 0.8086 (tt) REVERT: D 233 ASP cc_start: 0.8727 (m-30) cc_final: 0.8449 (m-30) REVERT: D 547 ARG cc_start: 0.8206 (OUTLIER) cc_final: 0.3546 (tmt-80) REVERT: D 617 GLU cc_start: 0.7627 (mm-30) cc_final: 0.6875 (mt-10) REVERT: D 666 LEU cc_start: 0.8760 (OUTLIER) cc_final: 0.7970 (mt) REVERT: E 64 LEU cc_start: 0.8800 (OUTLIER) cc_final: 0.8509 (mp) REVERT: E 83 LEU cc_start: 0.9042 (OUTLIER) cc_final: 0.8463 (mt) REVERT: E 219 GLU cc_start: 0.8118 (mm-30) cc_final: 0.7722 (mm-30) REVERT: E 221 ARG cc_start: 0.7691 (ttt180) cc_final: 0.7457 (ttt90) REVERT: F 96 ARG cc_start: 0.9148 (OUTLIER) cc_final: 0.6476 (tpt90) REVERT: F 112 ARG cc_start: 0.8896 (OUTLIER) cc_final: 0.7566 (ptp-170) REVERT: F 173 GLU cc_start: 0.7488 (OUTLIER) cc_final: 0.7199 (mm-30) REVERT: F 180 LEU cc_start: 0.9099 (OUTLIER) cc_final: 0.8784 (tp) REVERT: G 514 GLU cc_start: 0.8533 (tt0) cc_final: 0.8047 (tt0) REVERT: I 12 LEU cc_start: 0.9285 (mt) cc_final: 0.9020 (mp) REVERT: I 80 ARG cc_start: 0.7381 (mtp85) cc_final: 0.7018 (mtp85) REVERT: I 130 LEU cc_start: 0.7642 (OUTLIER) cc_final: 0.7356 (mt) REVERT: I 390 GLU cc_start: 0.7627 (mm-30) cc_final: 0.7259 (mm-30) REVERT: I 617 GLU cc_start: 0.8107 (mm-30) cc_final: 0.7666 (mt-10) REVERT: I 643 GLN cc_start: 0.8194 (pt0) cc_final: 0.7863 (pt0) REVERT: I 682 ASP cc_start: 0.8235 (OUTLIER) cc_final: 0.7911 (t0) REVERT: J 64 LEU cc_start: 0.8648 (OUTLIER) cc_final: 0.8241 (mp) REVERT: J 79 ASN cc_start: 0.8364 (m110) cc_final: 0.8121 (m110) REVERT: J 86 MET cc_start: 0.8415 (ttm) cc_final: 0.8021 (tpp) REVERT: J 225 LYS cc_start: 0.8565 (tttt) cc_final: 0.8324 (tttp) REVERT: J 231 GLU cc_start: 0.8154 (OUTLIER) cc_final: 0.7770 (tt0) REVERT: K 184 GLU cc_start: 0.7995 (mm-30) cc_final: 0.7436 (mm-30) REVERT: K 202 GLU cc_start: 0.7948 (OUTLIER) cc_final: 0.7573 (tt0) REVERT: K 221 LEU cc_start: 0.8546 (mt) cc_final: 0.8272 (mt) REVERT: L 472 GLU cc_start: 0.7966 (pt0) cc_final: 0.6736 (mt-10) REVERT: P 60 MET cc_start: 0.8699 (mmm) cc_final: 0.8479 (mmm) REVERT: P 106 LYS cc_start: 0.8399 (mttm) cc_final: 0.8042 (mtmm) REVERT: P 155 TYR cc_start: 0.7920 (m-80) cc_final: 0.7645 (m-80) REVERT: Q 79 ASN cc_start: 0.8201 (m110) cc_final: 0.7921 (m110) REVERT: R 1 MET cc_start: 0.9326 (ptt) cc_final: 0.9066 (ptt) REVERT: R 46 ASP cc_start: 0.6757 (t70) cc_final: 0.6341 (t70) REVERT: R 53 ASP cc_start: 0.6557 (m-30) cc_final: 0.6230 (m-30) REVERT: R 62 ASP cc_start: 0.8551 (m-30) cc_final: 0.8050 (m-30) REVERT: R 126 ASN cc_start: 0.9039 (m-40) cc_final: 0.8459 (m110) REVERT: R 202 GLU cc_start: 0.8049 (OUTLIER) cc_final: 0.7627 (tt0) REVERT: S 516 GLU cc_start: 0.8365 (tt0) cc_final: 0.8046 (tt0) REVERT: U 120 ASP cc_start: 0.8109 (m-30) cc_final: 0.7548 (m-30) REVERT: U 130 LEU cc_start: 0.7535 (OUTLIER) cc_final: 0.7313 (mt) REVERT: U 131 GLN cc_start: 0.8058 (tp40) cc_final: 0.7422 (tp40) REVERT: U 233 ASP cc_start: 0.8784 (m-30) cc_final: 0.8552 (m-30) REVERT: U 547 ARG cc_start: 0.8196 (OUTLIER) cc_final: 0.3442 (tmt-80) REVERT: U 602 LYS cc_start: 0.8496 (mttp) cc_final: 0.8007 (mmtm) REVERT: U 617 GLU cc_start: 0.7614 (mm-30) cc_final: 0.6804 (mt-10) REVERT: U 666 LEU cc_start: 0.8770 (OUTLIER) cc_final: 0.7991 (mt) REVERT: V 64 LEU cc_start: 0.8797 (OUTLIER) cc_final: 0.8522 (mt) REVERT: V 83 LEU cc_start: 0.8991 (OUTLIER) cc_final: 0.8423 (mt) REVERT: V 219 GLU cc_start: 0.8163 (mm-30) cc_final: 0.7764 (mm-30) REVERT: W 49 LYS cc_start: 0.8302 (mttm) cc_final: 0.8010 (mmtt) REVERT: W 96 ARG cc_start: 0.9122 (OUTLIER) cc_final: 0.6475 (tpt90) REVERT: W 112 ARG cc_start: 0.8848 (OUTLIER) cc_final: 0.7484 (ptp-170) REVERT: W 161 ASP cc_start: 0.8841 (OUTLIER) cc_final: 0.8218 (t70) REVERT: W 173 GLU cc_start: 0.7604 (OUTLIER) cc_final: 0.7342 (tt0) REVERT: W 180 LEU cc_start: 0.9119 (OUTLIER) cc_final: 0.8803 (tp) REVERT: W 218 LYS cc_start: 0.7818 (tttt) cc_final: 0.7409 (tmtt) REVERT: X 506 LYS cc_start: 0.8441 (mmmt) cc_final: 0.8178 (mmtp) REVERT: Z 12 LEU cc_start: 0.9351 (mt) cc_final: 0.9055 (mp) REVERT: Z 130 LEU cc_start: 0.7639 (OUTLIER) cc_final: 0.7380 (mt) REVERT: Z 189 MET cc_start: 0.8948 (tpt) cc_final: 0.8559 (tpt) REVERT: Z 390 GLU cc_start: 0.7611 (mm-30) cc_final: 0.7265 (mm-30) REVERT: Z 617 GLU cc_start: 0.8107 (mm-30) cc_final: 0.7695 (mt-10) REVERT: Z 682 ASP cc_start: 0.8262 (OUTLIER) cc_final: 0.7917 (t0) REVERT: Z 684 LYS cc_start: 0.7840 (tmmt) cc_final: 0.7452 (tttt) REVERT: 0 51 LYS cc_start: 0.8833 (mttt) cc_final: 0.8629 (mttp) REVERT: 0 64 LEU cc_start: 0.8645 (OUTLIER) cc_final: 0.8293 (mp) REVERT: 0 79 ASN cc_start: 0.8402 (m110) cc_final: 0.8133 (m110) REVERT: 0 86 MET cc_start: 0.8401 (ttm) cc_final: 0.8165 (ttm) REVERT: 0 225 LYS cc_start: 0.8490 (tttt) cc_final: 0.8253 (tttp) REVERT: 0 231 GLU cc_start: 0.8123 (OUTLIER) cc_final: 0.7825 (tm-30) REVERT: 1 6 LEU cc_start: 0.8809 (tp) cc_final: 0.8571 (tp) REVERT: 1 49 LYS cc_start: 0.8034 (mttp) cc_final: 0.7557 (mtmt) REVERT: 1 161 ASP cc_start: 0.8684 (OUTLIER) cc_final: 0.8395 (t70) REVERT: 1 184 GLU cc_start: 0.7925 (mm-30) cc_final: 0.7428 (mm-30) REVERT: 1 201 LYS cc_start: 0.8465 (mtpp) cc_final: 0.7869 (tttp) REVERT: 1 202 GLU cc_start: 0.8055 (OUTLIER) cc_final: 0.7692 (tt0) REVERT: 1 221 LEU cc_start: 0.8539 (mt) cc_final: 0.8230 (mt) REVERT: 2 472 GLU cc_start: 0.7784 (pt0) cc_final: 0.6559 (mt-10) REVERT: 4 106 LYS cc_start: 0.8301 (mttm) cc_final: 0.7765 (mtmm) REVERT: 4 151 LEU cc_start: 0.8541 (OUTLIER) cc_final: 0.8266 (tp) REVERT: 4 155 TYR cc_start: 0.7798 (m-80) cc_final: 0.7505 (m-80) REVERT: 4 617 GLU cc_start: 0.8070 (mm-30) cc_final: 0.7465 (mm-30) REVERT: 4 666 LEU cc_start: 0.8761 (OUTLIER) cc_final: 0.8226 (mp) REVERT: 5 12 VAL cc_start: 0.8835 (OUTLIER) cc_final: 0.8349 (t) REVERT: 5 123 LYS cc_start: 0.8241 (tttt) cc_final: 0.7857 (tttp) REVERT: 6 1 MET cc_start: 0.9336 (ptt) cc_final: 0.9060 (ptt) REVERT: 6 46 ASP cc_start: 0.6811 (t70) cc_final: 0.6465 (t70) REVERT: 6 53 ASP cc_start: 0.6682 (m-30) cc_final: 0.6380 (m-30) REVERT: 6 62 ASP cc_start: 0.8560 (m-30) cc_final: 0.8210 (m-30) REVERT: 6 126 ASN cc_start: 0.9061 (m-40) cc_final: 0.8423 (m110) REVERT: 6 172 GLU cc_start: 0.7364 (mm-30) cc_final: 0.6982 (mm-30) REVERT: 6 202 GLU cc_start: 0.8079 (OUTLIER) cc_final: 0.7692 (tt0) REVERT: 7 516 GLU cc_start: 0.8538 (tt0) cc_final: 0.8164 (tt0) REVERT: 9 19 LYS cc_start: 0.8384 (tttt) cc_final: 0.7723 (mmtt) REVERT: 9 120 ASP cc_start: 0.8167 (m-30) cc_final: 0.7608 (m-30) REVERT: 9 131 GLN cc_start: 0.8122 (tp40) cc_final: 0.7538 (tp40) REVERT: 9 151 LEU cc_start: 0.8322 (tp) cc_final: 0.8097 (tt) REVERT: 9 233 ASP cc_start: 0.8760 (m-30) cc_final: 0.8515 (m-30) REVERT: 9 547 ARG cc_start: 0.8180 (OUTLIER) cc_final: 0.3664 (tmt-80) REVERT: 9 614 ARG cc_start: 0.8095 (mmp80) cc_final: 0.7771 (mmt90) REVERT: 9 617 GLU cc_start: 0.7544 (mm-30) cc_final: 0.7037 (mt-10) REVERT: 9 658 LEU cc_start: 0.8522 (OUTLIER) cc_final: 0.7697 (mp) REVERT: 9 666 LEU cc_start: 0.8738 (OUTLIER) cc_final: 0.7945 (mt) REVERT: 9 689 ARG cc_start: 0.7362 (ttm110) cc_final: 0.6939 (mtm180) REVERT: a 64 LEU cc_start: 0.8787 (OUTLIER) cc_final: 0.8509 (mt) REVERT: a 83 LEU cc_start: 0.9036 (OUTLIER) cc_final: 0.8463 (mt) REVERT: a 219 GLU cc_start: 0.8203 (mm-30) cc_final: 0.7778 (mm-30) REVERT: b 49 LYS cc_start: 0.8323 (mttm) cc_final: 0.8010 (mmtt) REVERT: b 96 ARG cc_start: 0.9097 (OUTLIER) cc_final: 0.6482 (tpt90) REVERT: b 112 ARG cc_start: 0.8875 (OUTLIER) cc_final: 0.7598 (ptp-170) REVERT: b 161 ASP cc_start: 0.8811 (OUTLIER) cc_final: 0.8203 (t70) REVERT: b 182 ASP cc_start: 0.8361 (m-30) cc_final: 0.8005 (m-30) REVERT: c 514 GLU cc_start: 0.8579 (tt0) cc_final: 0.7935 (tt0) REVERT: e 12 LEU cc_start: 0.9332 (mt) cc_final: 0.9047 (mp) REVERT: e 130 LEU cc_start: 0.7698 (OUTLIER) cc_final: 0.7383 (mt) REVERT: e 390 GLU cc_start: 0.7565 (mm-30) cc_final: 0.7255 (mm-30) REVERT: e 617 GLU cc_start: 0.8094 (mm-30) cc_final: 0.7789 (mt-10) REVERT: f 12 VAL cc_start: 0.9062 (OUTLIER) cc_final: 0.8503 (t) REVERT: f 64 LEU cc_start: 0.8607 (OUTLIER) cc_final: 0.8237 (mp) REVERT: f 231 GLU cc_start: 0.8113 (OUTLIER) cc_final: 0.7811 (tm-30) REVERT: g 49 LYS cc_start: 0.8047 (mttp) cc_final: 0.7578 (mtmt) REVERT: g 184 GLU cc_start: 0.7876 (mm-30) cc_final: 0.7290 (mm-30) REVERT: g 221 LEU cc_start: 0.8578 (mt) cc_final: 0.8277 (mt) REVERT: j 106 LYS cc_start: 0.8534 (mttm) cc_final: 0.7973 (mtmm) REVERT: j 155 TYR cc_start: 0.7796 (m-80) cc_final: 0.7472 (m-80) REVERT: j 340 LYS cc_start: 0.8991 (tttt) cc_final: 0.8541 (tttt) REVERT: j 666 LEU cc_start: 0.8734 (OUTLIER) cc_final: 0.8201 (mp) REVERT: k 12 VAL cc_start: 0.8827 (OUTLIER) cc_final: 0.8374 (t) REVERT: k 64 LEU cc_start: 0.8870 (OUTLIER) cc_final: 0.8665 (mp) REVERT: k 79 ASN cc_start: 0.8071 (m110) cc_final: 0.7784 (m110) REVERT: l 1 MET cc_start: 0.9344 (ptt) cc_final: 0.9061 (ptt) REVERT: l 46 ASP cc_start: 0.6778 (t70) cc_final: 0.6455 (t70) REVERT: l 53 ASP cc_start: 0.6643 (m-30) cc_final: 0.6331 (m-30) REVERT: l 62 ASP cc_start: 0.8514 (m-30) cc_final: 0.8151 (m-30) REVERT: l 126 ASN cc_start: 0.8983 (m-40) cc_final: 0.8406 (m-40) REVERT: l 172 GLU cc_start: 0.7279 (mm-30) cc_final: 0.6970 (mm-30) REVERT: l 202 GLU cc_start: 0.8041 (OUTLIER) cc_final: 0.7604 (tt0) REVERT: m 516 GLU cc_start: 0.8484 (tt0) cc_final: 0.8127 (tt0) REVERT: o 32 LYS cc_start: 0.5688 (OUTLIER) cc_final: 0.4897 (ptmm) REVERT: o 120 ASP cc_start: 0.8141 (m-30) cc_final: 0.7580 (m-30) REVERT: o 131 GLN cc_start: 0.8118 (tp40) cc_final: 0.7468 (tp40) REVERT: o 172 ASN cc_start: 0.8740 (t0) cc_final: 0.8372 (t0) REVERT: o 219 ARG cc_start: 0.7914 (mtm180) cc_final: 0.7568 (mtm180) REVERT: o 233 ASP cc_start: 0.8744 (m-30) cc_final: 0.8502 (m-30) REVERT: o 547 ARG cc_start: 0.8197 (OUTLIER) cc_final: 0.3533 (tmt-80) REVERT: o 666 LEU cc_start: 0.8779 (OUTLIER) cc_final: 0.8000 (mt) REVERT: o 689 ARG cc_start: 0.7323 (ttm110) cc_final: 0.6965 (mtm180) REVERT: p 64 LEU cc_start: 0.8795 (OUTLIER) cc_final: 0.8567 (mt) REVERT: p 83 LEU cc_start: 0.9021 (OUTLIER) cc_final: 0.8463 (mt) REVERT: q 49 LYS cc_start: 0.8302 (mttm) cc_final: 0.8000 (mmtt) REVERT: q 96 ARG cc_start: 0.9099 (OUTLIER) cc_final: 0.6503 (tpt90) REVERT: q 112 ARG cc_start: 0.8846 (OUTLIER) cc_final: 0.7586 (ptp-170) REVERT: q 161 ASP cc_start: 0.8863 (OUTLIER) cc_final: 0.8263 (t70) REVERT: q 180 LEU cc_start: 0.9115 (OUTLIER) cc_final: 0.8835 (tp) REVERT: r 472 GLU cc_start: 0.8008 (pt0) cc_final: 0.7792 (pt0) REVERT: r 514 GLU cc_start: 0.8547 (tt0) cc_final: 0.8320 (tt0) REVERT: t 12 LEU cc_start: 0.9350 (mt) cc_final: 0.9056 (mp) REVERT: t 189 MET cc_start: 0.8950 (tpt) cc_final: 0.8554 (tpt) REVERT: t 390 GLU cc_start: 0.7609 (mm-30) cc_final: 0.7302 (mm-30) REVERT: t 446 ASP cc_start: 0.8207 (t0) cc_final: 0.7805 (t0) REVERT: t 617 GLU cc_start: 0.8069 (mm-30) cc_final: 0.7789 (mt-10) REVERT: t 643 GLN cc_start: 0.8088 (pt0) cc_final: 0.7854 (pt0) REVERT: u 64 LEU cc_start: 0.8699 (OUTLIER) cc_final: 0.8328 (mp) REVERT: u 86 MET cc_start: 0.8395 (ttm) cc_final: 0.8169 (ttm) REVERT: u 231 GLU cc_start: 0.8128 (OUTLIER) cc_final: 0.7826 (tm-30) REVERT: v 6 LEU cc_start: 0.8853 (tp) cc_final: 0.8643 (tp) REVERT: v 49 LYS cc_start: 0.8041 (mttp) cc_final: 0.7557 (mtmt) REVERT: v 184 GLU cc_start: 0.7929 (mm-30) cc_final: 0.7423 (mm-30) REVERT: v 221 LEU cc_start: 0.8554 (mt) cc_final: 0.8251 (mt) REVERT: w 514 GLU cc_start: 0.8484 (tt0) cc_final: 0.7337 (tt0) outliers start: 412 outliers final: 265 residues processed: 2346 average time/residue: 1.0961 time to fit residues: 4349.5066 Evaluate side-chains 2342 residues out of total 13536 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 328 poor density : 2014 time to evaluate : 10.202 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 ASN Chi-restraints excluded: chain A residue 16 LYS Chi-restraints excluded: chain A residue 26 LEU Chi-restraints excluded: chain A residue 133 MET Chi-restraints excluded: chain A residue 151 LEU Chi-restraints excluded: chain A residue 176 LYS Chi-restraints excluded: chain A residue 249 THR Chi-restraints excluded: chain A residue 263 GLU Chi-restraints excluded: chain A residue 378 VAL Chi-restraints excluded: chain A residue 433 MET Chi-restraints excluded: chain A residue 609 SER Chi-restraints excluded: chain A residue 666 LEU Chi-restraints excluded: chain B residue 12 VAL Chi-restraints excluded: chain B residue 24 THR Chi-restraints excluded: chain B residue 56 ASP Chi-restraints excluded: chain B residue 69 ILE Chi-restraints excluded: chain B residue 86 MET Chi-restraints excluded: chain B residue 110 SER Chi-restraints excluded: chain B residue 113 THR Chi-restraints excluded: chain B residue 117 VAL Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 134 ILE Chi-restraints excluded: chain B residue 137 ASP Chi-restraints excluded: chain B residue 172 ILE Chi-restraints excluded: chain C residue 130 CYS Chi-restraints excluded: chain C residue 161 ASP Chi-restraints excluded: chain C residue 180 LEU Chi-restraints excluded: chain C residue 202 GLU Chi-restraints excluded: chain D residue 6 ASN Chi-restraints excluded: chain D residue 26 LEU Chi-restraints excluded: chain D residue 43 SER Chi-restraints excluded: chain D residue 89 SER Chi-restraints excluded: chain D residue 133 MET Chi-restraints excluded: chain D residue 353 GLU Chi-restraints excluded: chain D residue 378 VAL Chi-restraints excluded: chain D residue 390 GLU Chi-restraints excluded: chain D residue 422 LEU Chi-restraints excluded: chain D residue 547 ARG Chi-restraints excluded: chain D residue 611 THR Chi-restraints excluded: chain D residue 666 LEU Chi-restraints excluded: chain E residue 24 THR Chi-restraints excluded: chain E residue 56 ASP Chi-restraints excluded: chain E residue 64 LEU Chi-restraints excluded: chain E residue 71 ILE Chi-restraints excluded: chain E residue 79 ASN Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain E residue 117 VAL Chi-restraints excluded: chain E residue 122 ILE Chi-restraints excluded: chain E residue 134 ILE Chi-restraints excluded: chain E residue 137 ASP Chi-restraints excluded: chain E residue 172 ILE Chi-restraints excluded: chain F residue 96 ARG Chi-restraints excluded: chain F residue 112 ARG Chi-restraints excluded: chain F residue 135 ASP Chi-restraints excluded: chain F residue 173 GLU Chi-restraints excluded: chain F residue 180 LEU Chi-restraints excluded: chain I residue 6 ASN Chi-restraints excluded: chain I residue 16 LYS Chi-restraints excluded: chain I residue 36 ASN Chi-restraints excluded: chain I residue 130 LEU Chi-restraints excluded: chain I residue 131 GLN Chi-restraints excluded: chain I residue 223 SER Chi-restraints excluded: chain I residue 230 GLU Chi-restraints excluded: chain I residue 383 GLU Chi-restraints excluded: chain I residue 610 ASP Chi-restraints excluded: chain I residue 682 ASP Chi-restraints excluded: chain I residue 688 GLU Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 12 VAL Chi-restraints excluded: chain J residue 64 LEU Chi-restraints excluded: chain J residue 69 ILE Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain J residue 110 SER Chi-restraints excluded: chain J residue 117 VAL Chi-restraints excluded: chain J residue 146 ASP Chi-restraints excluded: chain J residue 172 ILE Chi-restraints excluded: chain J residue 231 GLU Chi-restraints excluded: chain K residue 127 ILE Chi-restraints excluded: chain K residue 150 LEU Chi-restraints excluded: chain K residue 180 LEU Chi-restraints excluded: chain K residue 202 GLU Chi-restraints excluded: chain L residue 518 ARG Chi-restraints excluded: chain P residue 6 ASN Chi-restraints excluded: chain P residue 16 LYS Chi-restraints excluded: chain P residue 26 LEU Chi-restraints excluded: chain P residue 131 GLN Chi-restraints excluded: chain P residue 151 LEU Chi-restraints excluded: chain P residue 263 GLU Chi-restraints excluded: chain P residue 372 GLU Chi-restraints excluded: chain P residue 378 VAL Chi-restraints excluded: chain P residue 405 LEU Chi-restraints excluded: chain P residue 433 MET Chi-restraints excluded: chain Q residue 12 VAL Chi-restraints excluded: chain Q residue 24 THR Chi-restraints excluded: chain Q residue 56 ASP Chi-restraints excluded: chain Q residue 69 ILE Chi-restraints excluded: chain Q residue 86 MET Chi-restraints excluded: chain Q residue 110 SER Chi-restraints excluded: chain Q residue 113 THR Chi-restraints excluded: chain Q residue 117 VAL Chi-restraints excluded: chain Q residue 122 ILE Chi-restraints excluded: chain Q residue 134 ILE Chi-restraints excluded: chain Q residue 137 ASP Chi-restraints excluded: chain Q residue 172 ILE Chi-restraints excluded: chain R residue 37 SER Chi-restraints excluded: chain R residue 130 CYS Chi-restraints excluded: chain R residue 161 ASP Chi-restraints excluded: chain R residue 180 LEU Chi-restraints excluded: chain R residue 202 GLU Chi-restraints excluded: chain S residue 472 GLU Chi-restraints excluded: chain U residue 6 ASN Chi-restraints excluded: chain U residue 26 LEU Chi-restraints excluded: chain U residue 36 ASN Chi-restraints excluded: chain U residue 43 SER Chi-restraints excluded: chain U residue 89 SER Chi-restraints excluded: chain U residue 99 SER Chi-restraints excluded: chain U residue 130 LEU Chi-restraints excluded: chain U residue 133 MET Chi-restraints excluded: chain U residue 151 LEU Chi-restraints excluded: chain U residue 228 LYS Chi-restraints excluded: chain U residue 353 GLU Chi-restraints excluded: chain U residue 378 VAL Chi-restraints excluded: chain U residue 390 GLU Chi-restraints excluded: chain U residue 400 ILE Chi-restraints excluded: chain U residue 422 LEU Chi-restraints excluded: chain U residue 535 MET Chi-restraints excluded: chain U residue 547 ARG Chi-restraints excluded: chain U residue 666 LEU Chi-restraints excluded: chain U residue 686 ILE Chi-restraints excluded: chain V residue 24 THR Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 64 LEU Chi-restraints excluded: chain V residue 71 ILE Chi-restraints excluded: chain V residue 79 ASN Chi-restraints excluded: chain V residue 83 LEU Chi-restraints excluded: chain V residue 110 SER Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 122 ILE Chi-restraints excluded: chain V residue 134 ILE Chi-restraints excluded: chain V residue 137 ASP Chi-restraints excluded: chain V residue 172 ILE Chi-restraints excluded: chain W residue 96 ARG Chi-restraints excluded: chain W residue 112 ARG Chi-restraints excluded: chain W residue 135 ASP Chi-restraints excluded: chain W residue 161 ASP Chi-restraints excluded: chain W residue 173 GLU Chi-restraints excluded: chain W residue 180 LEU Chi-restraints excluded: chain Z residue 6 ASN Chi-restraints excluded: chain Z residue 16 LYS Chi-restraints excluded: chain Z residue 43 SER Chi-restraints excluded: chain Z residue 79 ASP Chi-restraints excluded: chain Z residue 130 LEU Chi-restraints excluded: chain Z residue 223 SER Chi-restraints excluded: chain Z residue 230 GLU Chi-restraints excluded: chain Z residue 383 GLU Chi-restraints excluded: chain Z residue 610 ASP Chi-restraints excluded: chain Z residue 643 GLN Chi-restraints excluded: chain Z residue 663 ILE Chi-restraints excluded: chain Z residue 682 ASP Chi-restraints excluded: chain 0 residue 1 MET Chi-restraints excluded: chain 0 residue 12 VAL Chi-restraints excluded: chain 0 residue 64 LEU Chi-restraints excluded: chain 0 residue 69 ILE Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 0 residue 110 SER Chi-restraints excluded: chain 0 residue 117 VAL Chi-restraints excluded: chain 0 residue 146 ASP Chi-restraints excluded: chain 0 residue 172 ILE Chi-restraints excluded: chain 0 residue 231 GLU Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 127 ILE Chi-restraints excluded: chain 1 residue 150 LEU Chi-restraints excluded: chain 1 residue 161 ASP Chi-restraints excluded: chain 1 residue 202 GLU Chi-restraints excluded: chain 2 residue 518 ARG Chi-restraints excluded: chain 4 residue 6 ASN Chi-restraints excluded: chain 4 residue 16 LYS Chi-restraints excluded: chain 4 residue 26 LEU Chi-restraints excluded: chain 4 residue 151 LEU Chi-restraints excluded: chain 4 residue 263 GLU Chi-restraints excluded: chain 4 residue 372 GLU Chi-restraints excluded: chain 4 residue 378 VAL Chi-restraints excluded: chain 4 residue 413 PHE Chi-restraints excluded: chain 4 residue 433 MET Chi-restraints excluded: chain 4 residue 609 SER Chi-restraints excluded: chain 4 residue 666 LEU Chi-restraints excluded: chain 5 residue 12 VAL Chi-restraints excluded: chain 5 residue 24 THR Chi-restraints excluded: chain 5 residue 56 ASP Chi-restraints excluded: chain 5 residue 86 MET Chi-restraints excluded: chain 5 residue 110 SER Chi-restraints excluded: chain 5 residue 113 THR Chi-restraints excluded: chain 5 residue 117 VAL Chi-restraints excluded: chain 5 residue 137 ASP Chi-restraints excluded: chain 5 residue 172 ILE Chi-restraints excluded: chain 6 residue 130 CYS Chi-restraints excluded: chain 6 residue 180 LEU Chi-restraints excluded: chain 6 residue 202 GLU Chi-restraints excluded: chain 9 residue 6 ASN Chi-restraints excluded: chain 9 residue 26 LEU Chi-restraints excluded: chain 9 residue 43 SER Chi-restraints excluded: chain 9 residue 89 SER Chi-restraints excluded: chain 9 residue 353 GLU Chi-restraints excluded: chain 9 residue 378 VAL Chi-restraints excluded: chain 9 residue 390 GLU Chi-restraints excluded: chain 9 residue 422 LEU Chi-restraints excluded: chain 9 residue 547 ARG Chi-restraints excluded: chain 9 residue 611 THR Chi-restraints excluded: chain 9 residue 658 LEU Chi-restraints excluded: chain 9 residue 666 LEU Chi-restraints excluded: chain a residue 24 THR Chi-restraints excluded: chain a residue 56 ASP Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 71 ILE Chi-restraints excluded: chain a residue 79 ASN Chi-restraints excluded: chain a residue 83 LEU Chi-restraints excluded: chain a residue 110 SER Chi-restraints excluded: chain a residue 117 VAL Chi-restraints excluded: chain a residue 122 ILE Chi-restraints excluded: chain a residue 134 ILE Chi-restraints excluded: chain a residue 137 ASP Chi-restraints excluded: chain a residue 155 GLU Chi-restraints excluded: chain a residue 172 ILE Chi-restraints excluded: chain b residue 96 ARG Chi-restraints excluded: chain b residue 112 ARG Chi-restraints excluded: chain b residue 135 ASP Chi-restraints excluded: chain b residue 161 ASP Chi-restraints excluded: chain e residue 6 ASN Chi-restraints excluded: chain e residue 16 LYS Chi-restraints excluded: chain e residue 89 SER Chi-restraints excluded: chain e residue 130 LEU Chi-restraints excluded: chain e residue 223 SER Chi-restraints excluded: chain e residue 230 GLU Chi-restraints excluded: chain e residue 609 SER Chi-restraints excluded: chain f residue 1 MET Chi-restraints excluded: chain f residue 12 VAL Chi-restraints excluded: chain f residue 64 LEU Chi-restraints excluded: chain f residue 69 ILE Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain f residue 110 SER Chi-restraints excluded: chain f residue 117 VAL Chi-restraints excluded: chain f residue 172 ILE Chi-restraints excluded: chain f residue 231 GLU Chi-restraints excluded: chain g residue 127 ILE Chi-restraints excluded: chain g residue 150 LEU Chi-restraints excluded: chain g residue 180 LEU Chi-restraints excluded: chain h residue 518 ARG Chi-restraints excluded: chain j residue 6 ASN Chi-restraints excluded: chain j residue 16 LYS Chi-restraints excluded: chain j residue 26 LEU Chi-restraints excluded: chain j residue 131 GLN Chi-restraints excluded: chain j residue 133 MET Chi-restraints excluded: chain j residue 151 LEU Chi-restraints excluded: chain j residue 378 VAL Chi-restraints excluded: chain j residue 433 MET Chi-restraints excluded: chain j residue 609 SER Chi-restraints excluded: chain j residue 666 LEU Chi-restraints excluded: chain k residue 12 VAL Chi-restraints excluded: chain k residue 24 THR Chi-restraints excluded: chain k residue 47 VAL Chi-restraints excluded: chain k residue 56 ASP Chi-restraints excluded: chain k residue 64 LEU Chi-restraints excluded: chain k residue 69 ILE Chi-restraints excluded: chain k residue 86 MET Chi-restraints excluded: chain k residue 110 SER Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain k residue 117 VAL Chi-restraints excluded: chain k residue 122 ILE Chi-restraints excluded: chain k residue 134 ILE Chi-restraints excluded: chain k residue 137 ASP Chi-restraints excluded: chain k residue 172 ILE Chi-restraints excluded: chain l residue 130 CYS Chi-restraints excluded: chain l residue 180 LEU Chi-restraints excluded: chain l residue 202 GLU Chi-restraints excluded: chain o residue 6 ASN Chi-restraints excluded: chain o residue 26 LEU Chi-restraints excluded: chain o residue 32 LYS Chi-restraints excluded: chain o residue 43 SER Chi-restraints excluded: chain o residue 89 SER Chi-restraints excluded: chain o residue 99 SER Chi-restraints excluded: chain o residue 133 MET Chi-restraints excluded: chain o residue 151 LEU Chi-restraints excluded: chain o residue 353 GLU Chi-restraints excluded: chain o residue 378 VAL Chi-restraints excluded: chain o residue 390 GLU Chi-restraints excluded: chain o residue 422 LEU Chi-restraints excluded: chain o residue 547 ARG Chi-restraints excluded: chain o residue 666 LEU Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 56 ASP Chi-restraints excluded: chain p residue 64 LEU Chi-restraints excluded: chain p residue 79 ASN Chi-restraints excluded: chain p residue 83 LEU Chi-restraints excluded: chain p residue 117 VAL Chi-restraints excluded: chain p residue 122 ILE Chi-restraints excluded: chain p residue 134 ILE Chi-restraints excluded: chain p residue 137 ASP Chi-restraints excluded: chain p residue 155 GLU Chi-restraints excluded: chain p residue 172 ILE Chi-restraints excluded: chain q residue 96 ARG Chi-restraints excluded: chain q residue 112 ARG Chi-restraints excluded: chain q residue 135 ASP Chi-restraints excluded: chain q residue 161 ASP Chi-restraints excluded: chain q residue 180 LEU Chi-restraints excluded: chain q residue 223 ASP Chi-restraints excluded: chain t residue 6 ASN Chi-restraints excluded: chain t residue 16 LYS Chi-restraints excluded: chain t residue 43 SER Chi-restraints excluded: chain t residue 79 ASP Chi-restraints excluded: chain t residue 223 SER Chi-restraints excluded: chain t residue 230 GLU Chi-restraints excluded: chain t residue 609 SER Chi-restraints excluded: chain t residue 610 ASP Chi-restraints excluded: chain t residue 663 ILE Chi-restraints excluded: chain u residue 1 MET Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 64 LEU Chi-restraints excluded: chain u residue 69 ILE Chi-restraints excluded: chain u residue 83 LEU Chi-restraints excluded: chain u residue 110 SER Chi-restraints excluded: chain u residue 117 VAL Chi-restraints excluded: chain u residue 146 ASP Chi-restraints excluded: chain u residue 172 ILE Chi-restraints excluded: chain u residue 231 GLU Chi-restraints excluded: chain v residue 127 ILE Chi-restraints excluded: chain v residue 150 LEU Chi-restraints excluded: chain v residue 180 LEU Chi-restraints excluded: chain w residue 518 ARG Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1488 random chunks: chunk 1388 optimal weight: 1.9990 chunk 162 optimal weight: 1.9990 chunk 820 optimal weight: 10.0000 chunk 1051 optimal weight: 0.9990 chunk 814 optimal weight: 0.0370 chunk 1211 optimal weight: 4.9990 chunk 803 optimal weight: 5.9990 chunk 1434 optimal weight: 1.9990 chunk 897 optimal weight: 7.9990 chunk 874 optimal weight: 1.9990 chunk 662 optimal weight: 4.9990 overall best weight: 1.4066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 6 ASN A 82 GLN ** A 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 192 ASN D 6 ASN ** D 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 389 ASN ** D 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 6 ASN I 36 ASN I 185 ASN ** I 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 6 ASN P 152 ASN ** P 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 6 ASN U 36 ASN U 389 ASN ** U 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 50 GLN Z 6 ASN Z 185 ASN Z 708 GLN ** Z 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 104 GLN 4 6 ASN 4 82 GLN 9 6 ASN ** 9 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 389 ASN ** 9 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 6 ASN e 639 GLN ** e 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 6 ASN k 190 GLN o 6 ASN o 389 ASN ** o 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 6 ASN ** t 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8245 moved from start: 0.2590 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 125916 Z= 0.181 Angle : 0.514 11.425 170004 Z= 0.268 Chirality : 0.043 0.148 18372 Planarity : 0.004 0.064 22128 Dihedral : 4.638 54.476 16588 Min Nonbonded Distance : 2.159 Molprobity Statistics. All-atom Clashscore : 9.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.13 % Favored : 97.87 % Rotamer: Outliers : 2.98 % Allowed : 14.99 % Favored : 82.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.23 (0.07), residues: 14928 helix: 1.96 (0.06), residues: 6552 sheet: 0.84 (0.12), residues: 1572 loop : -0.31 (0.08), residues: 6804 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP o 335 HIS 0.007 0.001 HIS I 173 PHE 0.024 0.001 PHE g 147 TYR 0.012 0.001 TYR q 8 ARG 0.005 0.000 ARG j 9 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29856 Ramachandran restraints generated. 14928 Oldfield, 0 Emsley, 14928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29856 Ramachandran restraints generated. 14928 Oldfield, 0 Emsley, 14928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2514 residues out of total 13536 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 404 poor density : 2110 time to evaluate : 10.259 Fit side-chains REVERT: A 106 LYS cc_start: 0.8516 (mttm) cc_final: 0.8006 (mtmm) REVERT: A 151 LEU cc_start: 0.8623 (OUTLIER) cc_final: 0.8293 (tp) REVERT: A 155 TYR cc_start: 0.7848 (m-80) cc_final: 0.7531 (m-80) REVERT: A 228 LYS cc_start: 0.8352 (mttt) cc_final: 0.8103 (mttp) REVERT: A 534 LYS cc_start: 0.8326 (tttt) cc_final: 0.7968 (mtmt) REVERT: A 617 GLU cc_start: 0.8014 (mm-30) cc_final: 0.7479 (mt-10) REVERT: A 666 LEU cc_start: 0.8920 (mp) cc_final: 0.8675 (mp) REVERT: B 59 GLU cc_start: 0.7800 (OUTLIER) cc_final: 0.7460 (pt0) REVERT: C 1 MET cc_start: 0.9325 (ptt) cc_final: 0.9022 (ptt) REVERT: C 46 ASP cc_start: 0.6778 (t70) cc_final: 0.6467 (t70) REVERT: C 53 ASP cc_start: 0.6537 (m-30) cc_final: 0.6210 (m-30) REVERT: C 62 ASP cc_start: 0.8496 (m-30) cc_final: 0.8003 (m-30) REVERT: C 126 ASN cc_start: 0.9083 (m-40) cc_final: 0.8526 (m-40) REVERT: C 172 GLU cc_start: 0.7149 (mm-30) cc_final: 0.6792 (mm-30) REVERT: C 202 GLU cc_start: 0.7992 (OUTLIER) cc_final: 0.7527 (tt0) REVERT: M 516 GLU cc_start: 0.8373 (tt0) cc_final: 0.8033 (tt0) REVERT: M 517 GLU cc_start: 0.7407 (tt0) cc_final: 0.7204 (tt0) REVERT: D 120 ASP cc_start: 0.8087 (m-30) cc_final: 0.7523 (m-30) REVERT: D 131 GLN cc_start: 0.8121 (tp40) cc_final: 0.7552 (tp40) REVERT: D 151 LEU cc_start: 0.8291 (tp) cc_final: 0.8073 (tt) REVERT: D 172 ASN cc_start: 0.8760 (t0) cc_final: 0.8442 (t0) REVERT: D 233 ASP cc_start: 0.8725 (m-30) cc_final: 0.8422 (m-30) REVERT: D 547 ARG cc_start: 0.8191 (OUTLIER) cc_final: 0.3443 (tmt-80) REVERT: D 617 GLU cc_start: 0.7607 (mm-30) cc_final: 0.6893 (mt-10) REVERT: D 643 GLN cc_start: 0.7327 (pt0) cc_final: 0.6831 (tp40) REVERT: D 658 LEU cc_start: 0.8494 (OUTLIER) cc_final: 0.7653 (mp) REVERT: D 666 LEU cc_start: 0.8917 (mp) cc_final: 0.8183 (mt) REVERT: E 64 LEU cc_start: 0.8731 (OUTLIER) cc_final: 0.8495 (mt) REVERT: E 83 LEU cc_start: 0.9004 (OUTLIER) cc_final: 0.8438 (mt) REVERT: E 219 GLU cc_start: 0.8093 (mm-30) cc_final: 0.7697 (mm-30) REVERT: F 96 ARG cc_start: 0.9136 (OUTLIER) cc_final: 0.6499 (tpt90) REVERT: F 112 ARG cc_start: 0.8877 (OUTLIER) cc_final: 0.7466 (ptp-170) REVERT: F 173 GLU cc_start: 0.7565 (OUTLIER) cc_final: 0.7310 (mm-30) REVERT: F 180 LEU cc_start: 0.9102 (OUTLIER) cc_final: 0.8802 (tp) REVERT: G 514 GLU cc_start: 0.8500 (tt0) cc_final: 0.7997 (tt0) REVERT: I 130 LEU cc_start: 0.7653 (OUTLIER) cc_final: 0.7349 (mt) REVERT: I 189 MET cc_start: 0.8950 (tpt) cc_final: 0.8610 (tpt) REVERT: I 390 GLU cc_start: 0.7601 (mm-30) cc_final: 0.7237 (mm-30) REVERT: I 446 ASP cc_start: 0.8097 (t0) cc_final: 0.7661 (t0) REVERT: I 617 GLU cc_start: 0.8115 (mm-30) cc_final: 0.7687 (mt-10) REVERT: I 666 LEU cc_start: 0.8975 (mp) cc_final: 0.8704 (mp) REVERT: I 682 ASP cc_start: 0.8209 (OUTLIER) cc_final: 0.7884 (t0) REVERT: J 64 LEU cc_start: 0.8635 (OUTLIER) cc_final: 0.8203 (mp) REVERT: J 79 ASN cc_start: 0.8270 (m110) cc_final: 0.8026 (m110) REVERT: J 86 MET cc_start: 0.8328 (ttm) cc_final: 0.8044 (tpp) REVERT: J 225 LYS cc_start: 0.8552 (tttt) cc_final: 0.8309 (tttp) REVERT: J 231 GLU cc_start: 0.8150 (OUTLIER) cc_final: 0.7769 (tt0) REVERT: K 184 GLU cc_start: 0.7994 (mm-30) cc_final: 0.7422 (mm-30) REVERT: K 202 GLU cc_start: 0.7890 (OUTLIER) cc_final: 0.7561 (tt0) REVERT: K 221 LEU cc_start: 0.8528 (mt) cc_final: 0.8240 (mt) REVERT: L 472 GLU cc_start: 0.7804 (pt0) cc_final: 0.6622 (mt-10) REVERT: P 60 MET cc_start: 0.8683 (mmm) cc_final: 0.8471 (mmm) REVERT: P 106 LYS cc_start: 0.8399 (mttm) cc_final: 0.7942 (mtmm) REVERT: P 155 TYR cc_start: 0.7853 (m-80) cc_final: 0.7502 (m-80) REVERT: P 666 LEU cc_start: 0.8778 (mp) cc_final: 0.8503 (mt) REVERT: Q 59 GLU cc_start: 0.7769 (OUTLIER) cc_final: 0.7440 (pt0) REVERT: Q 79 ASN cc_start: 0.8105 (m110) cc_final: 0.7858 (m110) REVERT: Q 169 MET cc_start: 0.8245 (mmm) cc_final: 0.7935 (mtp) REVERT: R 1 MET cc_start: 0.9309 (ptt) cc_final: 0.9026 (ptt) REVERT: R 46 ASP cc_start: 0.6744 (t70) cc_final: 0.6341 (t70) REVERT: R 53 ASP cc_start: 0.6725 (m-30) cc_final: 0.6421 (m-30) REVERT: R 62 ASP cc_start: 0.8534 (m-30) cc_final: 0.8041 (m-30) REVERT: R 126 ASN cc_start: 0.9061 (m-40) cc_final: 0.8468 (m110) REVERT: R 202 GLU cc_start: 0.8032 (OUTLIER) cc_final: 0.7609 (tt0) REVERT: S 516 GLU cc_start: 0.8368 (tt0) cc_final: 0.8021 (tt0) REVERT: S 517 GLU cc_start: 0.7200 (tt0) cc_final: 0.6941 (tt0) REVERT: U 120 ASP cc_start: 0.8111 (m-30) cc_final: 0.7539 (m-30) REVERT: U 131 GLN cc_start: 0.8148 (tp40) cc_final: 0.7521 (tp40) REVERT: U 172 ASN cc_start: 0.8870 (t0) cc_final: 0.8569 (t0) REVERT: U 233 ASP cc_start: 0.8752 (m-30) cc_final: 0.8503 (m-30) REVERT: U 234 MET cc_start: 0.8812 (ttm) cc_final: 0.8529 (ttm) REVERT: U 547 ARG cc_start: 0.8187 (OUTLIER) cc_final: 0.3302 (tmt-80) REVERT: U 602 LYS cc_start: 0.8489 (mttp) cc_final: 0.8007 (mmtm) REVERT: U 617 GLU cc_start: 0.7619 (mm-30) cc_final: 0.6857 (mt-10) REVERT: U 658 LEU cc_start: 0.8481 (OUTLIER) cc_final: 0.7619 (mp) REVERT: U 666 LEU cc_start: 0.8901 (mp) cc_final: 0.8139 (mt) REVERT: V 64 LEU cc_start: 0.8745 (OUTLIER) cc_final: 0.8514 (mt) REVERT: V 83 LEU cc_start: 0.8971 (OUTLIER) cc_final: 0.8459 (mt) REVERT: V 219 GLU cc_start: 0.8142 (mm-30) cc_final: 0.7765 (mm-30) REVERT: W 9 MET cc_start: 0.8245 (tpt) cc_final: 0.7781 (tpp) REVERT: W 49 LYS cc_start: 0.8200 (mttm) cc_final: 0.7929 (mmtt) REVERT: W 96 ARG cc_start: 0.9109 (OUTLIER) cc_final: 0.6511 (tpt90) REVERT: W 112 ARG cc_start: 0.8846 (OUTLIER) cc_final: 0.7426 (ptp-170) REVERT: W 161 ASP cc_start: 0.8850 (OUTLIER) cc_final: 0.8225 (t70) REVERT: W 180 LEU cc_start: 0.9125 (OUTLIER) cc_final: 0.8812 (tp) REVERT: W 218 LYS cc_start: 0.7813 (tttt) cc_final: 0.7416 (tmtt) REVERT: X 506 LYS cc_start: 0.8419 (mmmt) cc_final: 0.8066 (mmmm) REVERT: Z 12 LEU cc_start: 0.9353 (mt) cc_final: 0.9153 (mp) REVERT: Z 130 LEU cc_start: 0.7651 (OUTLIER) cc_final: 0.7368 (mt) REVERT: Z 189 MET cc_start: 0.8954 (tpt) cc_final: 0.8599 (tpt) REVERT: Z 390 GLU cc_start: 0.7596 (mm-30) cc_final: 0.7227 (mm-30) REVERT: Z 617 GLU cc_start: 0.8114 (mm-30) cc_final: 0.7726 (mt-10) REVERT: Z 682 ASP cc_start: 0.8240 (OUTLIER) cc_final: 0.7911 (t0) REVERT: Z 709 GLN cc_start: 0.7771 (tp40) cc_final: 0.7532 (tp40) REVERT: 0 64 LEU cc_start: 0.8648 (OUTLIER) cc_final: 0.8301 (mp) REVERT: 0 86 MET cc_start: 0.8319 (ttm) cc_final: 0.7973 (tpp) REVERT: 0 183 GLU cc_start: 0.8277 (mt-10) cc_final: 0.7869 (mt-10) REVERT: 0 225 LYS cc_start: 0.8480 (tttt) cc_final: 0.8241 (tttp) REVERT: 0 231 GLU cc_start: 0.8125 (OUTLIER) cc_final: 0.7817 (tm-30) REVERT: 1 49 LYS cc_start: 0.8016 (mttp) cc_final: 0.7564 (mtmt) REVERT: 1 161 ASP cc_start: 0.8686 (OUTLIER) cc_final: 0.8389 (t70) REVERT: 1 184 GLU cc_start: 0.7888 (mm-30) cc_final: 0.7359 (mm-30) REVERT: 1 201 LYS cc_start: 0.8286 (mtpp) cc_final: 0.7762 (tttp) REVERT: 1 202 GLU cc_start: 0.8095 (OUTLIER) cc_final: 0.7660 (tt0) REVERT: 1 221 LEU cc_start: 0.8527 (mt) cc_final: 0.8205 (mt) REVERT: 2 472 GLU cc_start: 0.7773 (pt0) cc_final: 0.6547 (mt-10) REVERT: 4 106 LYS cc_start: 0.8335 (mttm) cc_final: 0.7818 (mtmm) REVERT: 4 151 LEU cc_start: 0.8592 (OUTLIER) cc_final: 0.8266 (tp) REVERT: 4 155 TYR cc_start: 0.7781 (m-80) cc_final: 0.7514 (m-80) REVERT: 4 617 GLU cc_start: 0.8024 (mm-30) cc_final: 0.7459 (mm-30) REVERT: 5 12 VAL cc_start: 0.8839 (OUTLIER) cc_final: 0.8376 (t) REVERT: 5 59 GLU cc_start: 0.7624 (OUTLIER) cc_final: 0.7244 (pt0) REVERT: 5 79 ASN cc_start: 0.8117 (m110) cc_final: 0.7815 (m110) REVERT: 5 123 LYS cc_start: 0.8241 (tttt) cc_final: 0.7788 (tttp) REVERT: 6 1 MET cc_start: 0.9329 (ptt) cc_final: 0.9029 (ptt) REVERT: 6 46 ASP cc_start: 0.6729 (t70) cc_final: 0.6445 (t0) REVERT: 6 53 ASP cc_start: 0.6534 (m-30) cc_final: 0.6202 (m-30) REVERT: 6 62 ASP cc_start: 0.8485 (m-30) cc_final: 0.7991 (m-30) REVERT: 6 126 ASN cc_start: 0.9068 (m-40) cc_final: 0.8445 (m110) REVERT: 6 172 GLU cc_start: 0.7285 (mm-30) cc_final: 0.6895 (mm-30) REVERT: 6 202 GLU cc_start: 0.8059 (OUTLIER) cc_final: 0.7660 (tt0) REVERT: 7 516 GLU cc_start: 0.8541 (tt0) cc_final: 0.8164 (tt0) REVERT: 9 19 LYS cc_start: 0.8364 (tttt) cc_final: 0.7710 (mmtt) REVERT: 9 131 GLN cc_start: 0.8101 (tp40) cc_final: 0.7553 (tp40) REVERT: 9 151 LEU cc_start: 0.8301 (tp) cc_final: 0.8092 (tt) REVERT: 9 172 ASN cc_start: 0.8725 (t0) cc_final: 0.8437 (t0) REVERT: 9 233 ASP cc_start: 0.8731 (m-30) cc_final: 0.8435 (m-30) REVERT: 9 547 ARG cc_start: 0.8165 (OUTLIER) cc_final: 0.3679 (tmt-80) REVERT: 9 617 GLU cc_start: 0.7521 (mm-30) cc_final: 0.7037 (mt-10) REVERT: 9 658 LEU cc_start: 0.8483 (OUTLIER) cc_final: 0.7646 (mp) REVERT: 9 666 LEU cc_start: 0.8882 (OUTLIER) cc_final: 0.8096 (mt) REVERT: 9 689 ARG cc_start: 0.7341 (ttm110) cc_final: 0.6946 (mtm180) REVERT: a 64 LEU cc_start: 0.8776 (OUTLIER) cc_final: 0.8547 (mt) REVERT: a 83 LEU cc_start: 0.9012 (OUTLIER) cc_final: 0.8502 (mt) REVERT: a 219 GLU cc_start: 0.8116 (mm-30) cc_final: 0.7664 (mm-30) REVERT: b 9 MET cc_start: 0.8249 (tpt) cc_final: 0.7829 (tpp) REVERT: b 49 LYS cc_start: 0.8348 (mttm) cc_final: 0.7988 (mmtt) REVERT: b 96 ARG cc_start: 0.9111 (OUTLIER) cc_final: 0.6463 (tpt90) REVERT: b 112 ARG cc_start: 0.8861 (OUTLIER) cc_final: 0.7497 (ptp-170) REVERT: b 161 ASP cc_start: 0.8821 (OUTLIER) cc_final: 0.8210 (t70) REVERT: b 182 ASP cc_start: 0.8351 (m-30) cc_final: 0.8003 (m-30) REVERT: c 506 LYS cc_start: 0.8420 (mmmt) cc_final: 0.8075 (mmmm) REVERT: c 514 GLU cc_start: 0.8585 (tt0) cc_final: 0.7929 (tt0) REVERT: e 12 LEU cc_start: 0.9337 (mt) cc_final: 0.9077 (mp) REVERT: e 130 LEU cc_start: 0.7766 (OUTLIER) cc_final: 0.7394 (mt) REVERT: e 390 GLU cc_start: 0.7572 (mm-30) cc_final: 0.7245 (mm-30) REVERT: e 617 GLU cc_start: 0.7930 (mm-30) cc_final: 0.7648 (mt-10) REVERT: e 666 LEU cc_start: 0.8984 (mp) cc_final: 0.8707 (mp) REVERT: e 682 ASP cc_start: 0.8205 (OUTLIER) cc_final: 0.7889 (t0) REVERT: f 12 VAL cc_start: 0.9073 (OUTLIER) cc_final: 0.8495 (t) REVERT: f 64 LEU cc_start: 0.8616 (OUTLIER) cc_final: 0.8183 (mp) REVERT: f 183 GLU cc_start: 0.8318 (mt-10) cc_final: 0.7885 (mt-10) REVERT: f 231 GLU cc_start: 0.8094 (OUTLIER) cc_final: 0.7794 (tt0) REVERT: g 49 LYS cc_start: 0.8080 (mttp) cc_final: 0.7592 (mtmt) REVERT: g 65 GLU cc_start: 0.7978 (tt0) cc_final: 0.7693 (tt0) REVERT: g 184 GLU cc_start: 0.7859 (mm-30) cc_final: 0.7258 (mm-30) REVERT: g 221 LEU cc_start: 0.8560 (mt) cc_final: 0.8238 (mt) REVERT: h 487 MET cc_start: 0.8611 (ptm) cc_final: 0.8404 (ptm) REVERT: j 58 LEU cc_start: 0.8902 (tp) cc_final: 0.8668 (tt) REVERT: j 106 LYS cc_start: 0.8535 (mttm) cc_final: 0.7983 (mtmm) REVERT: j 155 TYR cc_start: 0.7773 (m-80) cc_final: 0.7482 (m-80) REVERT: j 340 LYS cc_start: 0.8963 (tttt) cc_final: 0.8507 (tttt) REVERT: j 617 GLU cc_start: 0.8035 (mm-30) cc_final: 0.7529 (mm-30) REVERT: k 12 VAL cc_start: 0.8912 (OUTLIER) cc_final: 0.8484 (t) REVERT: k 64 LEU cc_start: 0.8867 (OUTLIER) cc_final: 0.8661 (mp) REVERT: k 79 ASN cc_start: 0.8118 (m110) cc_final: 0.7825 (m110) REVERT: l 46 ASP cc_start: 0.6772 (t70) cc_final: 0.6453 (t70) REVERT: l 53 ASP cc_start: 0.6477 (m-30) cc_final: 0.6150 (m-30) REVERT: l 62 ASP cc_start: 0.8467 (m-30) cc_final: 0.8024 (m-30) REVERT: l 126 ASN cc_start: 0.9037 (m-40) cc_final: 0.8467 (m-40) REVERT: l 151 GLU cc_start: 0.7828 (mt-10) cc_final: 0.7624 (mt-10) REVERT: l 168 MET cc_start: 0.9143 (mtp) cc_final: 0.8913 (mtp) REVERT: l 172 GLU cc_start: 0.7253 (mm-30) cc_final: 0.6939 (mm-30) REVERT: l 202 GLU cc_start: 0.8009 (OUTLIER) cc_final: 0.7595 (tt0) REVERT: m 516 GLU cc_start: 0.8525 (tt0) cc_final: 0.8142 (tt0) REVERT: o 120 ASP cc_start: 0.8136 (m-30) cc_final: 0.7573 (m-30) REVERT: o 131 GLN cc_start: 0.8135 (tp40) cc_final: 0.7494 (tp40) REVERT: o 172 ASN cc_start: 0.8741 (t0) cc_final: 0.8447 (t0) REVERT: o 219 ARG cc_start: 0.7873 (mtm180) cc_final: 0.7575 (mtm180) REVERT: o 233 ASP cc_start: 0.8733 (m-30) cc_final: 0.8418 (m-30) REVERT: o 547 ARG cc_start: 0.8171 (OUTLIER) cc_final: 0.3416 (tmt-80) REVERT: o 666 LEU cc_start: 0.8881 (OUTLIER) cc_final: 0.8092 (mt) REVERT: o 689 ARG cc_start: 0.7297 (ttm110) cc_final: 0.6981 (mtm180) REVERT: p 64 LEU cc_start: 0.8797 (OUTLIER) cc_final: 0.8572 (mt) REVERT: p 83 LEU cc_start: 0.9010 (OUTLIER) cc_final: 0.8472 (mt) REVERT: q 49 LYS cc_start: 0.8250 (mttm) cc_final: 0.7928 (mmtt) REVERT: q 96 ARG cc_start: 0.9108 (OUTLIER) cc_final: 0.6504 (tpt90) REVERT: q 112 ARG cc_start: 0.8823 (OUTLIER) cc_final: 0.7537 (ptp-170) REVERT: q 161 ASP cc_start: 0.8874 (OUTLIER) cc_final: 0.8264 (t70) REVERT: q 180 LEU cc_start: 0.9141 (OUTLIER) cc_final: 0.8850 (tp) REVERT: r 514 GLU cc_start: 0.8514 (tt0) cc_final: 0.8259 (tt0) REVERT: t 189 MET cc_start: 0.8954 (tpt) cc_final: 0.8566 (tpt) REVERT: t 390 GLU cc_start: 0.7557 (mm-30) cc_final: 0.7230 (mm-30) REVERT: t 446 ASP cc_start: 0.8150 (t0) cc_final: 0.7704 (t0) REVERT: t 617 GLU cc_start: 0.7960 (mm-30) cc_final: 0.7740 (mt-10) REVERT: t 643 GLN cc_start: 0.8050 (pt0) cc_final: 0.7838 (pt0) REVERT: t 682 ASP cc_start: 0.8215 (OUTLIER) cc_final: 0.7902 (t0) REVERT: u 64 LEU cc_start: 0.8734 (OUTLIER) cc_final: 0.8303 (mp) REVERT: u 86 MET cc_start: 0.8330 (ttm) cc_final: 0.7984 (tpp) REVERT: u 231 GLU cc_start: 0.8185 (OUTLIER) cc_final: 0.7877 (tm-30) REVERT: v 49 LYS cc_start: 0.8004 (mttp) cc_final: 0.7486 (mtmt) REVERT: v 184 GLU cc_start: 0.7884 (mm-30) cc_final: 0.7340 (mm-30) REVERT: v 221 LEU cc_start: 0.8539 (mt) cc_final: 0.8221 (mt) REVERT: w 514 GLU cc_start: 0.8421 (tt0) cc_final: 0.7428 (tt0) outliers start: 404 outliers final: 280 residues processed: 2385 average time/residue: 1.0986 time to fit residues: 4436.6086 Evaluate side-chains 2406 residues out of total 13536 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 343 poor density : 2063 time to evaluate : 10.184 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 ASN Chi-restraints excluded: chain A residue 16 LYS Chi-restraints excluded: chain A residue 26 LEU Chi-restraints excluded: chain A residue 151 LEU Chi-restraints excluded: chain A residue 176 LYS Chi-restraints excluded: chain A residue 249 THR Chi-restraints excluded: chain A residue 263 GLU Chi-restraints excluded: chain A residue 372 GLU Chi-restraints excluded: chain A residue 378 VAL Chi-restraints excluded: chain A residue 413 PHE Chi-restraints excluded: chain A residue 609 SER Chi-restraints excluded: chain B residue 12 VAL Chi-restraints excluded: chain B residue 24 THR Chi-restraints excluded: chain B residue 56 ASP Chi-restraints excluded: chain B residue 59 GLU Chi-restraints excluded: chain B residue 69 ILE Chi-restraints excluded: chain B residue 110 SER Chi-restraints excluded: chain B residue 113 THR Chi-restraints excluded: chain B residue 117 VAL Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 134 ILE Chi-restraints excluded: chain B residue 137 ASP Chi-restraints excluded: chain B residue 172 ILE Chi-restraints excluded: chain C residue 37 SER Chi-restraints excluded: chain C residue 130 CYS Chi-restraints excluded: chain C residue 161 ASP Chi-restraints excluded: chain C residue 179 LYS Chi-restraints excluded: chain C residue 180 LEU Chi-restraints excluded: chain C residue 202 GLU Chi-restraints excluded: chain D residue 6 ASN Chi-restraints excluded: chain D residue 26 LEU Chi-restraints excluded: chain D residue 43 SER Chi-restraints excluded: chain D residue 89 SER Chi-restraints excluded: chain D residue 230 GLU Chi-restraints excluded: chain D residue 378 VAL Chi-restraints excluded: chain D residue 390 GLU Chi-restraints excluded: chain D residue 422 LEU Chi-restraints excluded: chain D residue 547 ARG Chi-restraints excluded: chain D residue 658 LEU Chi-restraints excluded: chain D residue 686 ILE Chi-restraints excluded: chain E residue 24 THR Chi-restraints excluded: chain E residue 56 ASP Chi-restraints excluded: chain E residue 64 LEU Chi-restraints excluded: chain E residue 79 ASN Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain E residue 95 THR Chi-restraints excluded: chain E residue 117 VAL Chi-restraints excluded: chain E residue 134 ILE Chi-restraints excluded: chain E residue 137 ASP Chi-restraints excluded: chain E residue 155 GLU Chi-restraints excluded: chain E residue 172 ILE Chi-restraints excluded: chain F residue 96 ARG Chi-restraints excluded: chain F residue 112 ARG Chi-restraints excluded: chain F residue 135 ASP Chi-restraints excluded: chain F residue 173 GLU Chi-restraints excluded: chain F residue 180 LEU Chi-restraints excluded: chain I residue 6 ASN Chi-restraints excluded: chain I residue 16 LYS Chi-restraints excluded: chain I residue 36 ASN Chi-restraints excluded: chain I residue 130 LEU Chi-restraints excluded: chain I residue 131 GLN Chi-restraints excluded: chain I residue 223 SER Chi-restraints excluded: chain I residue 372 GLU Chi-restraints excluded: chain I residue 383 GLU Chi-restraints excluded: chain I residue 610 ASP Chi-restraints excluded: chain I residue 663 ILE Chi-restraints excluded: chain I residue 682 ASP Chi-restraints excluded: chain I residue 688 GLU Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 12 VAL Chi-restraints excluded: chain J residue 64 LEU Chi-restraints excluded: chain J residue 69 ILE Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain J residue 110 SER Chi-restraints excluded: chain J residue 117 VAL Chi-restraints excluded: chain J residue 146 ASP Chi-restraints excluded: chain J residue 172 ILE Chi-restraints excluded: chain J residue 231 GLU Chi-restraints excluded: chain K residue 74 CYS Chi-restraints excluded: chain K residue 127 ILE Chi-restraints excluded: chain K residue 130 CYS Chi-restraints excluded: chain K residue 150 LEU Chi-restraints excluded: chain K residue 180 LEU Chi-restraints excluded: chain K residue 202 GLU Chi-restraints excluded: chain L residue 518 ARG Chi-restraints excluded: chain P residue 6 ASN Chi-restraints excluded: chain P residue 16 LYS Chi-restraints excluded: chain P residue 26 LEU Chi-restraints excluded: chain P residue 131 GLN Chi-restraints excluded: chain P residue 151 LEU Chi-restraints excluded: chain P residue 263 GLU Chi-restraints excluded: chain P residue 365 VAL Chi-restraints excluded: chain P residue 372 GLU Chi-restraints excluded: chain P residue 378 VAL Chi-restraints excluded: chain P residue 405 LEU Chi-restraints excluded: chain P residue 413 PHE Chi-restraints excluded: chain Q residue 12 VAL Chi-restraints excluded: chain Q residue 24 THR Chi-restraints excluded: chain Q residue 56 ASP Chi-restraints excluded: chain Q residue 59 GLU Chi-restraints excluded: chain Q residue 69 ILE Chi-restraints excluded: chain Q residue 86 MET Chi-restraints excluded: chain Q residue 110 SER Chi-restraints excluded: chain Q residue 117 VAL Chi-restraints excluded: chain Q residue 122 ILE Chi-restraints excluded: chain Q residue 134 ILE Chi-restraints excluded: chain Q residue 137 ASP Chi-restraints excluded: chain Q residue 155 GLU Chi-restraints excluded: chain Q residue 172 ILE Chi-restraints excluded: chain R residue 130 CYS Chi-restraints excluded: chain R residue 161 ASP Chi-restraints excluded: chain R residue 180 LEU Chi-restraints excluded: chain R residue 202 GLU Chi-restraints excluded: chain S residue 472 GLU Chi-restraints excluded: chain U residue 6 ASN Chi-restraints excluded: chain U residue 26 LEU Chi-restraints excluded: chain U residue 36 ASN Chi-restraints excluded: chain U residue 43 SER Chi-restraints excluded: chain U residue 89 SER Chi-restraints excluded: chain U residue 99 SER Chi-restraints excluded: chain U residue 151 LEU Chi-restraints excluded: chain U residue 228 LYS Chi-restraints excluded: chain U residue 230 GLU Chi-restraints excluded: chain U residue 353 GLU Chi-restraints excluded: chain U residue 378 VAL Chi-restraints excluded: chain U residue 390 GLU Chi-restraints excluded: chain U residue 422 LEU Chi-restraints excluded: chain U residue 547 ARG Chi-restraints excluded: chain U residue 658 LEU Chi-restraints excluded: chain U residue 686 ILE Chi-restraints excluded: chain V residue 24 THR Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 64 LEU Chi-restraints excluded: chain V residue 71 ILE Chi-restraints excluded: chain V residue 79 ASN Chi-restraints excluded: chain V residue 83 LEU Chi-restraints excluded: chain V residue 95 THR Chi-restraints excluded: chain V residue 110 SER Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 122 ILE Chi-restraints excluded: chain V residue 134 ILE Chi-restraints excluded: chain V residue 137 ASP Chi-restraints excluded: chain V residue 172 ILE Chi-restraints excluded: chain W residue 96 ARG Chi-restraints excluded: chain W residue 112 ARG Chi-restraints excluded: chain W residue 135 ASP Chi-restraints excluded: chain W residue 161 ASP Chi-restraints excluded: chain W residue 180 LEU Chi-restraints excluded: chain Z residue 6 ASN Chi-restraints excluded: chain Z residue 16 LYS Chi-restraints excluded: chain Z residue 43 SER Chi-restraints excluded: chain Z residue 79 ASP Chi-restraints excluded: chain Z residue 130 LEU Chi-restraints excluded: chain Z residue 223 SER Chi-restraints excluded: chain Z residue 372 GLU Chi-restraints excluded: chain Z residue 383 GLU Chi-restraints excluded: chain Z residue 610 ASP Chi-restraints excluded: chain Z residue 643 GLN Chi-restraints excluded: chain Z residue 663 ILE Chi-restraints excluded: chain Z residue 682 ASP Chi-restraints excluded: chain 0 residue 1 MET Chi-restraints excluded: chain 0 residue 12 VAL Chi-restraints excluded: chain 0 residue 64 LEU Chi-restraints excluded: chain 0 residue 69 ILE Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 0 residue 110 SER Chi-restraints excluded: chain 0 residue 117 VAL Chi-restraints excluded: chain 0 residue 146 ASP Chi-restraints excluded: chain 0 residue 172 ILE Chi-restraints excluded: chain 0 residue 231 GLU Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 74 CYS Chi-restraints excluded: chain 1 residue 127 ILE Chi-restraints excluded: chain 1 residue 130 CYS Chi-restraints excluded: chain 1 residue 150 LEU Chi-restraints excluded: chain 1 residue 161 ASP Chi-restraints excluded: chain 1 residue 180 LEU Chi-restraints excluded: chain 1 residue 202 GLU Chi-restraints excluded: chain 2 residue 518 ARG Chi-restraints excluded: chain 4 residue 6 ASN Chi-restraints excluded: chain 4 residue 16 LYS Chi-restraints excluded: chain 4 residue 151 LEU Chi-restraints excluded: chain 4 residue 176 LYS Chi-restraints excluded: chain 4 residue 249 THR Chi-restraints excluded: chain 4 residue 263 GLU Chi-restraints excluded: chain 4 residue 372 GLU Chi-restraints excluded: chain 4 residue 378 VAL Chi-restraints excluded: chain 4 residue 413 PHE Chi-restraints excluded: chain 4 residue 609 SER Chi-restraints excluded: chain 5 residue 12 VAL Chi-restraints excluded: chain 5 residue 24 THR Chi-restraints excluded: chain 5 residue 56 ASP Chi-restraints excluded: chain 5 residue 59 GLU Chi-restraints excluded: chain 5 residue 110 SER Chi-restraints excluded: chain 5 residue 113 THR Chi-restraints excluded: chain 5 residue 117 VAL Chi-restraints excluded: chain 5 residue 122 ILE Chi-restraints excluded: chain 5 residue 137 ASP Chi-restraints excluded: chain 5 residue 172 ILE Chi-restraints excluded: chain 6 residue 135 ASP Chi-restraints excluded: chain 6 residue 180 LEU Chi-restraints excluded: chain 6 residue 202 GLU Chi-restraints excluded: chain 9 residue 6 ASN Chi-restraints excluded: chain 9 residue 26 LEU Chi-restraints excluded: chain 9 residue 43 SER Chi-restraints excluded: chain 9 residue 89 SER Chi-restraints excluded: chain 9 residue 133 MET Chi-restraints excluded: chain 9 residue 230 GLU Chi-restraints excluded: chain 9 residue 378 VAL Chi-restraints excluded: chain 9 residue 390 GLU Chi-restraints excluded: chain 9 residue 422 LEU Chi-restraints excluded: chain 9 residue 547 ARG Chi-restraints excluded: chain 9 residue 658 LEU Chi-restraints excluded: chain 9 residue 666 LEU Chi-restraints excluded: chain 9 residue 686 ILE Chi-restraints excluded: chain a residue 24 THR Chi-restraints excluded: chain a residue 56 ASP Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 79 ASN Chi-restraints excluded: chain a residue 83 LEU Chi-restraints excluded: chain a residue 95 THR Chi-restraints excluded: chain a residue 110 SER Chi-restraints excluded: chain a residue 117 VAL Chi-restraints excluded: chain a residue 122 ILE Chi-restraints excluded: chain a residue 134 ILE Chi-restraints excluded: chain a residue 137 ASP Chi-restraints excluded: chain a residue 155 GLU Chi-restraints excluded: chain a residue 172 ILE Chi-restraints excluded: chain b residue 96 ARG Chi-restraints excluded: chain b residue 112 ARG Chi-restraints excluded: chain b residue 135 ASP Chi-restraints excluded: chain b residue 161 ASP Chi-restraints excluded: chain e residue 6 ASN Chi-restraints excluded: chain e residue 16 LYS Chi-restraints excluded: chain e residue 89 SER Chi-restraints excluded: chain e residue 130 LEU Chi-restraints excluded: chain e residue 223 SER Chi-restraints excluded: chain e residue 230 GLU Chi-restraints excluded: chain e residue 372 GLU Chi-restraints excluded: chain e residue 609 SER Chi-restraints excluded: chain e residue 663 ILE Chi-restraints excluded: chain e residue 682 ASP Chi-restraints excluded: chain f residue 12 VAL Chi-restraints excluded: chain f residue 64 LEU Chi-restraints excluded: chain f residue 69 ILE Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain f residue 110 SER Chi-restraints excluded: chain f residue 117 VAL Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 172 ILE Chi-restraints excluded: chain f residue 231 GLU Chi-restraints excluded: chain g residue 127 ILE Chi-restraints excluded: chain g residue 130 CYS Chi-restraints excluded: chain g residue 150 LEU Chi-restraints excluded: chain g residue 180 LEU Chi-restraints excluded: chain h residue 518 ARG Chi-restraints excluded: chain j residue 6 ASN Chi-restraints excluded: chain j residue 16 LYS Chi-restraints excluded: chain j residue 26 LEU Chi-restraints excluded: chain j residue 131 GLN Chi-restraints excluded: chain j residue 133 MET Chi-restraints excluded: chain j residue 151 LEU Chi-restraints excluded: chain j residue 176 LYS Chi-restraints excluded: chain j residue 372 GLU Chi-restraints excluded: chain j residue 378 VAL Chi-restraints excluded: chain j residue 413 PHE Chi-restraints excluded: chain j residue 433 MET Chi-restraints excluded: chain j residue 609 SER Chi-restraints excluded: chain k residue 12 VAL Chi-restraints excluded: chain k residue 24 THR Chi-restraints excluded: chain k residue 47 VAL Chi-restraints excluded: chain k residue 56 ASP Chi-restraints excluded: chain k residue 64 LEU Chi-restraints excluded: chain k residue 69 ILE Chi-restraints excluded: chain k residue 86 MET Chi-restraints excluded: chain k residue 110 SER Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain k residue 117 VAL Chi-restraints excluded: chain k residue 122 ILE Chi-restraints excluded: chain k residue 134 ILE Chi-restraints excluded: chain k residue 137 ASP Chi-restraints excluded: chain k residue 155 GLU Chi-restraints excluded: chain k residue 172 ILE Chi-restraints excluded: chain l residue 135 ASP Chi-restraints excluded: chain l residue 161 ASP Chi-restraints excluded: chain l residue 180 LEU Chi-restraints excluded: chain l residue 202 GLU Chi-restraints excluded: chain o residue 6 ASN Chi-restraints excluded: chain o residue 26 LEU Chi-restraints excluded: chain o residue 43 SER Chi-restraints excluded: chain o residue 89 SER Chi-restraints excluded: chain o residue 99 SER Chi-restraints excluded: chain o residue 133 MET Chi-restraints excluded: chain o residue 151 LEU Chi-restraints excluded: chain o residue 230 GLU Chi-restraints excluded: chain o residue 353 GLU Chi-restraints excluded: chain o residue 378 VAL Chi-restraints excluded: chain o residue 390 GLU Chi-restraints excluded: chain o residue 422 LEU Chi-restraints excluded: chain o residue 547 ARG Chi-restraints excluded: chain o residue 666 LEU Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 56 ASP Chi-restraints excluded: chain p residue 64 LEU Chi-restraints excluded: chain p residue 71 ILE Chi-restraints excluded: chain p residue 79 ASN Chi-restraints excluded: chain p residue 83 LEU Chi-restraints excluded: chain p residue 95 THR Chi-restraints excluded: chain p residue 117 VAL Chi-restraints excluded: chain p residue 134 ILE Chi-restraints excluded: chain p residue 137 ASP Chi-restraints excluded: chain p residue 155 GLU Chi-restraints excluded: chain p residue 172 ILE Chi-restraints excluded: chain q residue 96 ARG Chi-restraints excluded: chain q residue 112 ARG Chi-restraints excluded: chain q residue 135 ASP Chi-restraints excluded: chain q residue 161 ASP Chi-restraints excluded: chain q residue 180 LEU Chi-restraints excluded: chain t residue 6 ASN Chi-restraints excluded: chain t residue 16 LYS Chi-restraints excluded: chain t residue 43 SER Chi-restraints excluded: chain t residue 79 ASP Chi-restraints excluded: chain t residue 223 SER Chi-restraints excluded: chain t residue 230 GLU Chi-restraints excluded: chain t residue 609 SER Chi-restraints excluded: chain t residue 610 ASP Chi-restraints excluded: chain t residue 663 ILE Chi-restraints excluded: chain t residue 682 ASP Chi-restraints excluded: chain u residue 1 MET Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 64 LEU Chi-restraints excluded: chain u residue 69 ILE Chi-restraints excluded: chain u residue 83 LEU Chi-restraints excluded: chain u residue 110 SER Chi-restraints excluded: chain u residue 117 VAL Chi-restraints excluded: chain u residue 146 ASP Chi-restraints excluded: chain u residue 172 ILE Chi-restraints excluded: chain u residue 231 GLU Chi-restraints excluded: chain v residue 127 ILE Chi-restraints excluded: chain v residue 130 CYS Chi-restraints excluded: chain v residue 150 LEU Chi-restraints excluded: chain v residue 180 LEU Chi-restraints excluded: chain w residue 518 ARG Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1488 random chunks: chunk 887 optimal weight: 0.9980 chunk 572 optimal weight: 4.9990 chunk 856 optimal weight: 30.0000 chunk 432 optimal weight: 9.9990 chunk 281 optimal weight: 9.9990 chunk 277 optimal weight: 3.9990 chunk 911 optimal weight: 0.9990 chunk 977 optimal weight: 1.9990 chunk 709 optimal weight: 0.9980 chunk 133 optimal weight: 4.9990 chunk 1127 optimal weight: 9.9990 overall best weight: 1.7986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 6 ASN ** A 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 239 GLN D 6 ASN ** D 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 389 ASN D 566 GLN ** D 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 6 ASN I 36 ASN P 6 ASN U 6 ASN U 36 ASN U 389 ASN U 566 GLN Z 6 ASN ** Z 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 6 ASN ** 4 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 192 ASN 9 6 ASN ** 9 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 389 ASN b 50 GLN e 6 ASN ** e 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 6 ASN k 190 GLN k 192 ASN o 6 ASN o 389 ASN o 566 GLN q 50 GLN t 6 ASN ** u 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8250 moved from start: 0.2635 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 125916 Z= 0.207 Angle : 0.527 11.432 170004 Z= 0.274 Chirality : 0.044 0.147 18372 Planarity : 0.004 0.064 22128 Dihedral : 4.639 55.675 16588 Min Nonbonded Distance : 2.164 Molprobity Statistics. All-atom Clashscore : 9.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.07 % Favored : 97.93 % Rotamer: Outliers : 3.18 % Allowed : 15.01 % Favored : 81.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.24 (0.07), residues: 14928 helix: 1.95 (0.06), residues: 6564 sheet: 0.86 (0.12), residues: 1572 loop : -0.28 (0.08), residues: 6792 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP D 335 HIS 0.007 0.001 HIS I 173 PHE 0.022 0.001 PHE g 147 TYR 0.012 0.001 TYR q 8 ARG 0.007 0.000 ARG u 116 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29856 Ramachandran restraints generated. 14928 Oldfield, 0 Emsley, 14928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29856 Ramachandran restraints generated. 14928 Oldfield, 0 Emsley, 14928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2485 residues out of total 13536 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 430 poor density : 2055 time to evaluate : 10.389 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 106 LYS cc_start: 0.8518 (mttm) cc_final: 0.8003 (mtmm) REVERT: A 151 LEU cc_start: 0.8626 (OUTLIER) cc_final: 0.8294 (tp) REVERT: A 155 TYR cc_start: 0.7821 (m-80) cc_final: 0.7575 (m-80) REVERT: A 534 LYS cc_start: 0.8327 (tttt) cc_final: 0.7977 (mtmt) REVERT: A 617 GLU cc_start: 0.8026 (mm-30) cc_final: 0.7531 (mt-10) REVERT: B 59 GLU cc_start: 0.7793 (OUTLIER) cc_final: 0.7455 (pt0) REVERT: C 46 ASP cc_start: 0.6793 (t70) cc_final: 0.6458 (t70) REVERT: C 53 ASP cc_start: 0.6673 (m-30) cc_final: 0.6398 (m-30) REVERT: C 62 ASP cc_start: 0.8532 (m-30) cc_final: 0.8093 (m-30) REVERT: C 126 ASN cc_start: 0.9099 (m-40) cc_final: 0.8540 (m110) REVERT: C 172 GLU cc_start: 0.7161 (mm-30) cc_final: 0.6807 (mm-30) REVERT: C 202 GLU cc_start: 0.8006 (OUTLIER) cc_final: 0.7548 (tt0) REVERT: M 516 GLU cc_start: 0.8377 (tt0) cc_final: 0.8039 (tt0) REVERT: D 120 ASP cc_start: 0.8159 (m-30) cc_final: 0.7590 (m-30) REVERT: D 131 GLN cc_start: 0.8124 (tp40) cc_final: 0.7525 (tp40) REVERT: D 151 LEU cc_start: 0.8294 (tp) cc_final: 0.8077 (tt) REVERT: D 233 ASP cc_start: 0.8721 (m-30) cc_final: 0.8345 (m-30) REVERT: D 547 ARG cc_start: 0.8209 (OUTLIER) cc_final: 0.3461 (tmt-80) REVERT: D 617 GLU cc_start: 0.7624 (mm-30) cc_final: 0.6850 (mt-10) REVERT: D 643 GLN cc_start: 0.7317 (pt0) cc_final: 0.6836 (tp40) REVERT: D 666 LEU cc_start: 0.8883 (OUTLIER) cc_final: 0.8086 (mt) REVERT: E 64 LEU cc_start: 0.8750 (OUTLIER) cc_final: 0.8504 (mt) REVERT: E 83 LEU cc_start: 0.9005 (OUTLIER) cc_final: 0.8490 (mt) REVERT: F 46 ASP cc_start: 0.6945 (t70) cc_final: 0.6475 (t70) REVERT: F 96 ARG cc_start: 0.9144 (OUTLIER) cc_final: 0.6475 (tpt90) REVERT: F 112 ARG cc_start: 0.8894 (OUTLIER) cc_final: 0.7483 (ptp-170) REVERT: F 173 GLU cc_start: 0.7563 (OUTLIER) cc_final: 0.7291 (mm-30) REVERT: F 180 LEU cc_start: 0.9101 (OUTLIER) cc_final: 0.8799 (tp) REVERT: G 514 GLU cc_start: 0.8520 (tt0) cc_final: 0.8007 (tt0) REVERT: I 130 LEU cc_start: 0.7653 (OUTLIER) cc_final: 0.7344 (mt) REVERT: I 390 GLU cc_start: 0.7671 (mm-30) cc_final: 0.7289 (mm-30) REVERT: I 446 ASP cc_start: 0.8107 (t0) cc_final: 0.7662 (t0) REVERT: I 617 GLU cc_start: 0.8044 (mm-30) cc_final: 0.7565 (mt-10) REVERT: I 682 ASP cc_start: 0.8265 (OUTLIER) cc_final: 0.7938 (t0) REVERT: J 64 LEU cc_start: 0.8678 (OUTLIER) cc_final: 0.8264 (mp) REVERT: J 79 ASN cc_start: 0.8269 (m110) cc_final: 0.8007 (m110) REVERT: J 86 MET cc_start: 0.8341 (ttm) cc_final: 0.8057 (tpp) REVERT: J 225 LYS cc_start: 0.8556 (tttt) cc_final: 0.8321 (tttp) REVERT: J 231 GLU cc_start: 0.8166 (OUTLIER) cc_final: 0.7786 (tt0) REVERT: K 161 ASP cc_start: 0.8590 (OUTLIER) cc_final: 0.8272 (t70) REVERT: K 184 GLU cc_start: 0.7989 (mm-30) cc_final: 0.7424 (mm-30) REVERT: K 202 GLU cc_start: 0.7903 (OUTLIER) cc_final: 0.7578 (tt0) REVERT: K 221 LEU cc_start: 0.8523 (mt) cc_final: 0.8228 (mt) REVERT: L 472 GLU cc_start: 0.7807 (pt0) cc_final: 0.6631 (mt-10) REVERT: P 60 MET cc_start: 0.8778 (mmm) cc_final: 0.8550 (mmm) REVERT: P 106 LYS cc_start: 0.8409 (mttm) cc_final: 0.7936 (mtmm) REVERT: P 151 LEU cc_start: 0.8623 (OUTLIER) cc_final: 0.8331 (tp) REVERT: P 155 TYR cc_start: 0.7860 (m-80) cc_final: 0.7569 (m-80) REVERT: P 617 GLU cc_start: 0.7915 (mm-30) cc_final: 0.7280 (mt-10) REVERT: Q 59 GLU cc_start: 0.7763 (OUTLIER) cc_final: 0.7422 (pt0) REVERT: Q 79 ASN cc_start: 0.8129 (m110) cc_final: 0.7886 (m110) REVERT: Q 169 MET cc_start: 0.8240 (mmm) cc_final: 0.7924 (mtp) REVERT: R 1 MET cc_start: 0.9318 (ptt) cc_final: 0.9030 (ptt) REVERT: R 46 ASP cc_start: 0.6856 (t70) cc_final: 0.6467 (t70) REVERT: R 53 ASP cc_start: 0.6633 (m-30) cc_final: 0.6369 (m-30) REVERT: R 62 ASP cc_start: 0.8486 (m-30) cc_final: 0.7976 (m-30) REVERT: R 126 ASN cc_start: 0.9076 (m-40) cc_final: 0.8482 (m110) REVERT: R 151 GLU cc_start: 0.7870 (mt-10) cc_final: 0.7651 (mt-10) REVERT: R 202 GLU cc_start: 0.8040 (OUTLIER) cc_final: 0.7614 (tt0) REVERT: S 516 GLU cc_start: 0.8365 (tt0) cc_final: 0.8013 (tt0) REVERT: S 517 GLU cc_start: 0.7199 (tt0) cc_final: 0.6977 (tt0) REVERT: U 120 ASP cc_start: 0.8171 (m-30) cc_final: 0.7603 (m-30) REVERT: U 131 GLN cc_start: 0.8144 (tp40) cc_final: 0.7489 (tp40) REVERT: U 547 ARG cc_start: 0.8201 (OUTLIER) cc_final: 0.3320 (tmt-80) REVERT: U 602 LYS cc_start: 0.8491 (mttp) cc_final: 0.8015 (mmtm) REVERT: U 617 GLU cc_start: 0.7577 (mm-30) cc_final: 0.6799 (mt-10) REVERT: U 658 LEU cc_start: 0.8447 (OUTLIER) cc_final: 0.7630 (mp) REVERT: U 666 LEU cc_start: 0.8905 (OUTLIER) cc_final: 0.8111 (mt) REVERT: V 64 LEU cc_start: 0.8764 (OUTLIER) cc_final: 0.8514 (mt) REVERT: V 83 LEU cc_start: 0.8971 (OUTLIER) cc_final: 0.8512 (mt) REVERT: V 219 GLU cc_start: 0.8146 (mm-30) cc_final: 0.7766 (mm-30) REVERT: W 9 MET cc_start: 0.8218 (tpt) cc_final: 0.7732 (tpp) REVERT: W 49 LYS cc_start: 0.8195 (mttm) cc_final: 0.7884 (mmtt) REVERT: W 96 ARG cc_start: 0.9117 (OUTLIER) cc_final: 0.6472 (tpt90) REVERT: W 112 ARG cc_start: 0.8859 (OUTLIER) cc_final: 0.7447 (ptp-170) REVERT: W 161 ASP cc_start: 0.8851 (OUTLIER) cc_final: 0.8226 (t70) REVERT: W 180 LEU cc_start: 0.9128 (OUTLIER) cc_final: 0.8816 (tp) REVERT: W 218 LYS cc_start: 0.7817 (tttt) cc_final: 0.7422 (tmtt) REVERT: Z 130 LEU cc_start: 0.7720 (OUTLIER) cc_final: 0.7430 (mt) REVERT: Z 189 MET cc_start: 0.8980 (tpt) cc_final: 0.8605 (tpt) REVERT: Z 390 GLU cc_start: 0.7596 (mm-30) cc_final: 0.7240 (mm-30) REVERT: Z 617 GLU cc_start: 0.8107 (mm-30) cc_final: 0.7746 (mt-10) REVERT: Z 682 ASP cc_start: 0.8284 (OUTLIER) cc_final: 0.7946 (t0) REVERT: 0 64 LEU cc_start: 0.8657 (OUTLIER) cc_final: 0.8292 (mp) REVERT: 0 86 MET cc_start: 0.8319 (ttm) cc_final: 0.7949 (tpp) REVERT: 0 183 GLU cc_start: 0.8277 (mt-10) cc_final: 0.7867 (mt-10) REVERT: 0 225 LYS cc_start: 0.8491 (tttt) cc_final: 0.8249 (tttp) REVERT: 0 231 GLU cc_start: 0.8147 (OUTLIER) cc_final: 0.7847 (tm-30) REVERT: 1 49 LYS cc_start: 0.8033 (mttp) cc_final: 0.7571 (mtmt) REVERT: 1 161 ASP cc_start: 0.8693 (OUTLIER) cc_final: 0.8400 (t70) REVERT: 1 184 GLU cc_start: 0.7859 (mm-30) cc_final: 0.7323 (mm-30) REVERT: 1 201 LYS cc_start: 0.8282 (mtpp) cc_final: 0.7763 (tttp) REVERT: 1 202 GLU cc_start: 0.7982 (OUTLIER) cc_final: 0.7577 (tt0) REVERT: 1 221 LEU cc_start: 0.8522 (mt) cc_final: 0.8193 (mt) REVERT: 4 106 LYS cc_start: 0.8296 (mttm) cc_final: 0.7755 (mtmm) REVERT: 4 151 LEU cc_start: 0.8590 (OUTLIER) cc_final: 0.8257 (tp) REVERT: 4 155 TYR cc_start: 0.7775 (m-80) cc_final: 0.7495 (m-80) REVERT: 4 617 GLU cc_start: 0.7983 (mm-30) cc_final: 0.7706 (mt-10) REVERT: 5 12 VAL cc_start: 0.8903 (OUTLIER) cc_final: 0.8455 (t) REVERT: 5 59 GLU cc_start: 0.7697 (OUTLIER) cc_final: 0.7334 (pt0) REVERT: 5 79 ASN cc_start: 0.8099 (m110) cc_final: 0.7809 (m110) REVERT: 5 123 LYS cc_start: 0.8255 (tttt) cc_final: 0.7806 (tttp) REVERT: 6 1 MET cc_start: 0.9333 (ptt) cc_final: 0.9053 (ptt) REVERT: 6 46 ASP cc_start: 0.6830 (t70) cc_final: 0.6547 (t0) REVERT: 6 53 ASP cc_start: 0.6757 (m-30) cc_final: 0.6445 (m-30) REVERT: 6 62 ASP cc_start: 0.8476 (m-30) cc_final: 0.8005 (m-30) REVERT: 6 126 ASN cc_start: 0.9088 (m-40) cc_final: 0.8484 (m110) REVERT: 6 172 GLU cc_start: 0.7280 (mm-30) cc_final: 0.6897 (mm-30) REVERT: 6 202 GLU cc_start: 0.8073 (OUTLIER) cc_final: 0.7660 (tt0) REVERT: 7 514 GLU cc_start: 0.8667 (tt0) cc_final: 0.8005 (tt0) REVERT: 7 516 GLU cc_start: 0.8538 (tt0) cc_final: 0.8162 (tt0) REVERT: 9 19 LYS cc_start: 0.8377 (tttt) cc_final: 0.7714 (mmtt) REVERT: 9 120 ASP cc_start: 0.8195 (m-30) cc_final: 0.7623 (m-30) REVERT: 9 131 GLN cc_start: 0.8091 (tp40) cc_final: 0.7563 (tp40) REVERT: 9 151 LEU cc_start: 0.8302 (tp) cc_final: 0.8087 (tt) REVERT: 9 172 ASN cc_start: 0.8798 (t0) cc_final: 0.8446 (t0) REVERT: 9 233 ASP cc_start: 0.8742 (m-30) cc_final: 0.8432 (m-30) REVERT: 9 547 ARG cc_start: 0.8183 (OUTLIER) cc_final: 0.3694 (tmt-80) REVERT: 9 617 GLU cc_start: 0.7438 (mm-30) cc_final: 0.7236 (mt-10) REVERT: 9 666 LEU cc_start: 0.8874 (OUTLIER) cc_final: 0.8080 (mt) REVERT: 9 689 ARG cc_start: 0.7537 (ttm110) cc_final: 0.7040 (mtm180) REVERT: a 64 LEU cc_start: 0.8753 (OUTLIER) cc_final: 0.8497 (mt) REVERT: a 83 LEU cc_start: 0.8991 (OUTLIER) cc_final: 0.8481 (mt) REVERT: a 219 GLU cc_start: 0.8138 (mm-30) cc_final: 0.7821 (mm-30) REVERT: b 49 LYS cc_start: 0.8298 (mttm) cc_final: 0.7955 (mmtt) REVERT: b 96 ARG cc_start: 0.9110 (OUTLIER) cc_final: 0.6467 (tpt90) REVERT: b 112 ARG cc_start: 0.8874 (OUTLIER) cc_final: 0.7509 (ptp-170) REVERT: b 161 ASP cc_start: 0.8831 (OUTLIER) cc_final: 0.8218 (t70) REVERT: b 182 ASP cc_start: 0.8357 (m-30) cc_final: 0.8002 (m-30) REVERT: c 475 GLU cc_start: 0.7407 (mt-10) cc_final: 0.7129 (mt-10) REVERT: c 514 GLU cc_start: 0.8605 (tt0) cc_final: 0.7962 (tt0) REVERT: e 189 MET cc_start: 0.8928 (tpt) cc_final: 0.8575 (tpt) REVERT: e 390 GLU cc_start: 0.7641 (mm-30) cc_final: 0.7294 (mm-30) REVERT: e 617 GLU cc_start: 0.7916 (mm-30) cc_final: 0.7655 (mt-10) REVERT: e 666 LEU cc_start: 0.9001 (mp) cc_final: 0.8680 (mp) REVERT: e 682 ASP cc_start: 0.8204 (OUTLIER) cc_final: 0.7885 (t0) REVERT: f 64 LEU cc_start: 0.8612 (OUTLIER) cc_final: 0.8180 (mp) REVERT: f 231 GLU cc_start: 0.8097 (OUTLIER) cc_final: 0.7807 (tm-30) REVERT: g 49 LYS cc_start: 0.8069 (mttp) cc_final: 0.7588 (mtmt) REVERT: g 65 GLU cc_start: 0.7992 (tt0) cc_final: 0.7700 (tt0) REVERT: g 184 GLU cc_start: 0.7848 (mm-30) cc_final: 0.7267 (mm-30) REVERT: g 221 LEU cc_start: 0.8554 (mt) cc_final: 0.8229 (mt) REVERT: j 58 LEU cc_start: 0.8825 (tp) cc_final: 0.8601 (tt) REVERT: j 106 LYS cc_start: 0.8540 (mttm) cc_final: 0.7979 (mtmm) REVERT: j 155 TYR cc_start: 0.7779 (m-80) cc_final: 0.7463 (m-80) REVERT: j 340 LYS cc_start: 0.8962 (tttt) cc_final: 0.8511 (tttt) REVERT: j 617 GLU cc_start: 0.8012 (mm-30) cc_final: 0.7410 (mm-30) REVERT: k 12 VAL cc_start: 0.8931 (OUTLIER) cc_final: 0.8493 (t) REVERT: k 59 GLU cc_start: 0.7804 (OUTLIER) cc_final: 0.7431 (pt0) REVERT: k 64 LEU cc_start: 0.8803 (OUTLIER) cc_final: 0.8572 (mp) REVERT: k 79 ASN cc_start: 0.8101 (m110) cc_final: 0.7825 (m110) REVERT: l 46 ASP cc_start: 0.6765 (t70) cc_final: 0.6458 (t70) REVERT: l 53 ASP cc_start: 0.6707 (m-30) cc_final: 0.6393 (m-30) REVERT: l 62 ASP cc_start: 0.8461 (m-30) cc_final: 0.7987 (m-30) REVERT: l 126 ASN cc_start: 0.9041 (m-40) cc_final: 0.8490 (m-40) REVERT: l 172 GLU cc_start: 0.7267 (mm-30) cc_final: 0.6967 (mm-30) REVERT: l 202 GLU cc_start: 0.8025 (OUTLIER) cc_final: 0.7590 (tt0) REVERT: m 516 GLU cc_start: 0.8523 (tt0) cc_final: 0.8138 (tt0) REVERT: o 120 ASP cc_start: 0.8147 (m-30) cc_final: 0.7576 (m-30) REVERT: o 131 GLN cc_start: 0.8125 (tp40) cc_final: 0.7492 (tp40) REVERT: o 172 ASN cc_start: 0.8743 (t0) cc_final: 0.8410 (t0) REVERT: o 547 ARG cc_start: 0.8181 (OUTLIER) cc_final: 0.3435 (tmt-80) REVERT: o 666 LEU cc_start: 0.8882 (OUTLIER) cc_final: 0.8088 (mt) REVERT: o 689 ARG cc_start: 0.7499 (ttm110) cc_final: 0.7162 (mtm-85) REVERT: p 64 LEU cc_start: 0.8769 (OUTLIER) cc_final: 0.8519 (mt) REVERT: p 83 LEU cc_start: 0.8978 (OUTLIER) cc_final: 0.8444 (mt) REVERT: q 49 LYS cc_start: 0.8187 (mttm) cc_final: 0.7871 (mmtt) REVERT: q 96 ARG cc_start: 0.9109 (OUTLIER) cc_final: 0.6471 (tpt90) REVERT: q 112 ARG cc_start: 0.8842 (OUTLIER) cc_final: 0.7548 (ptp-170) REVERT: q 161 ASP cc_start: 0.8871 (OUTLIER) cc_final: 0.8268 (t70) REVERT: q 180 LEU cc_start: 0.9157 (OUTLIER) cc_final: 0.8871 (tp) REVERT: r 514 GLU cc_start: 0.8527 (tt0) cc_final: 0.8270 (tt0) REVERT: t 89 SER cc_start: 0.8752 (m) cc_final: 0.8484 (p) REVERT: t 189 MET cc_start: 0.8947 (tpt) cc_final: 0.8578 (tpt) REVERT: t 390 GLU cc_start: 0.7563 (mm-30) cc_final: 0.7248 (mm-30) REVERT: t 446 ASP cc_start: 0.8160 (t0) cc_final: 0.7700 (t0) REVERT: t 682 ASP cc_start: 0.8217 (OUTLIER) cc_final: 0.7891 (t0) REVERT: u 64 LEU cc_start: 0.8679 (OUTLIER) cc_final: 0.8262 (mp) REVERT: u 86 MET cc_start: 0.8339 (ttm) cc_final: 0.7975 (tpp) REVERT: u 231 GLU cc_start: 0.8128 (OUTLIER) cc_final: 0.7820 (tm-30) REVERT: v 184 GLU cc_start: 0.7857 (mm-30) cc_final: 0.7283 (mm-30) REVERT: v 221 LEU cc_start: 0.8538 (mt) cc_final: 0.8214 (mt) outliers start: 430 outliers final: 317 residues processed: 2345 average time/residue: 1.1304 time to fit residues: 4489.1383 Evaluate side-chains 2421 residues out of total 13536 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 381 poor density : 2040 time to evaluate : 10.242 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 ASN Chi-restraints excluded: chain A residue 16 LYS Chi-restraints excluded: chain A residue 26 LEU Chi-restraints excluded: chain A residue 151 LEU Chi-restraints excluded: chain A residue 176 LYS Chi-restraints excluded: chain A residue 249 THR Chi-restraints excluded: chain A residue 263 GLU Chi-restraints excluded: chain A residue 372 GLU Chi-restraints excluded: chain A residue 378 VAL Chi-restraints excluded: chain A residue 413 PHE Chi-restraints excluded: chain A residue 433 MET Chi-restraints excluded: chain A residue 609 SER Chi-restraints excluded: chain A residue 686 ILE Chi-restraints excluded: chain B residue 12 VAL Chi-restraints excluded: chain B residue 24 THR Chi-restraints excluded: chain B residue 51 LYS Chi-restraints excluded: chain B residue 56 ASP Chi-restraints excluded: chain B residue 59 GLU Chi-restraints excluded: chain B residue 69 ILE Chi-restraints excluded: chain B residue 110 SER Chi-restraints excluded: chain B residue 113 THR Chi-restraints excluded: chain B residue 117 VAL Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 134 ILE Chi-restraints excluded: chain B residue 137 ASP Chi-restraints excluded: chain B residue 169 MET Chi-restraints excluded: chain B residue 172 ILE Chi-restraints excluded: chain C residue 37 SER Chi-restraints excluded: chain C residue 130 CYS Chi-restraints excluded: chain C residue 161 ASP Chi-restraints excluded: chain C residue 179 LYS Chi-restraints excluded: chain C residue 180 LEU Chi-restraints excluded: chain C residue 202 GLU Chi-restraints excluded: chain D residue 26 LEU Chi-restraints excluded: chain D residue 43 SER Chi-restraints excluded: chain D residue 89 SER Chi-restraints excluded: chain D residue 230 GLU Chi-restraints excluded: chain D residue 372 GLU Chi-restraints excluded: chain D residue 378 VAL Chi-restraints excluded: chain D residue 390 GLU Chi-restraints excluded: chain D residue 422 LEU Chi-restraints excluded: chain D residue 547 ARG Chi-restraints excluded: chain D residue 666 LEU Chi-restraints excluded: chain D residue 686 ILE Chi-restraints excluded: chain E residue 24 THR Chi-restraints excluded: chain E residue 56 ASP Chi-restraints excluded: chain E residue 64 LEU Chi-restraints excluded: chain E residue 71 ILE Chi-restraints excluded: chain E residue 79 ASN Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain E residue 95 THR Chi-restraints excluded: chain E residue 117 VAL Chi-restraints excluded: chain E residue 122 ILE Chi-restraints excluded: chain E residue 134 ILE Chi-restraints excluded: chain E residue 137 ASP Chi-restraints excluded: chain E residue 155 GLU Chi-restraints excluded: chain E residue 172 ILE Chi-restraints excluded: chain F residue 96 ARG Chi-restraints excluded: chain F residue 112 ARG Chi-restraints excluded: chain F residue 135 ASP Chi-restraints excluded: chain F residue 173 GLU Chi-restraints excluded: chain F residue 180 LEU Chi-restraints excluded: chain I residue 6 ASN Chi-restraints excluded: chain I residue 16 LYS Chi-restraints excluded: chain I residue 36 ASN Chi-restraints excluded: chain I residue 130 LEU Chi-restraints excluded: chain I residue 131 GLN Chi-restraints excluded: chain I residue 223 SER Chi-restraints excluded: chain I residue 230 GLU Chi-restraints excluded: chain I residue 372 GLU Chi-restraints excluded: chain I residue 383 GLU Chi-restraints excluded: chain I residue 610 ASP Chi-restraints excluded: chain I residue 663 ILE Chi-restraints excluded: chain I residue 682 ASP Chi-restraints excluded: chain I residue 686 ILE Chi-restraints excluded: chain I residue 688 GLU Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 12 VAL Chi-restraints excluded: chain J residue 64 LEU Chi-restraints excluded: chain J residue 69 ILE Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain J residue 110 SER Chi-restraints excluded: chain J residue 117 VAL Chi-restraints excluded: chain J residue 146 ASP Chi-restraints excluded: chain J residue 172 ILE Chi-restraints excluded: chain J residue 231 GLU Chi-restraints excluded: chain K residue 74 CYS Chi-restraints excluded: chain K residue 127 ILE Chi-restraints excluded: chain K residue 130 CYS Chi-restraints excluded: chain K residue 150 LEU Chi-restraints excluded: chain K residue 161 ASP Chi-restraints excluded: chain K residue 180 LEU Chi-restraints excluded: chain K residue 202 GLU Chi-restraints excluded: chain L residue 518 ARG Chi-restraints excluded: chain P residue 6 ASN Chi-restraints excluded: chain P residue 16 LYS Chi-restraints excluded: chain P residue 26 LEU Chi-restraints excluded: chain P residue 131 GLN Chi-restraints excluded: chain P residue 151 LEU Chi-restraints excluded: chain P residue 263 GLU Chi-restraints excluded: chain P residue 365 VAL Chi-restraints excluded: chain P residue 372 GLU Chi-restraints excluded: chain P residue 378 VAL Chi-restraints excluded: chain P residue 405 LEU Chi-restraints excluded: chain P residue 413 PHE Chi-restraints excluded: chain P residue 433 MET Chi-restraints excluded: chain P residue 686 ILE Chi-restraints excluded: chain Q residue 12 VAL Chi-restraints excluded: chain Q residue 24 THR Chi-restraints excluded: chain Q residue 51 LYS Chi-restraints excluded: chain Q residue 56 ASP Chi-restraints excluded: chain Q residue 59 GLU Chi-restraints excluded: chain Q residue 69 ILE Chi-restraints excluded: chain Q residue 86 MET Chi-restraints excluded: chain Q residue 110 SER Chi-restraints excluded: chain Q residue 113 THR Chi-restraints excluded: chain Q residue 117 VAL Chi-restraints excluded: chain Q residue 122 ILE Chi-restraints excluded: chain Q residue 134 ILE Chi-restraints excluded: chain Q residue 137 ASP Chi-restraints excluded: chain Q residue 155 GLU Chi-restraints excluded: chain Q residue 172 ILE Chi-restraints excluded: chain R residue 37 SER Chi-restraints excluded: chain R residue 130 CYS Chi-restraints excluded: chain R residue 161 ASP Chi-restraints excluded: chain R residue 180 LEU Chi-restraints excluded: chain R residue 202 GLU Chi-restraints excluded: chain S residue 472 GLU Chi-restraints excluded: chain U residue 6 ASN Chi-restraints excluded: chain U residue 26 LEU Chi-restraints excluded: chain U residue 36 ASN Chi-restraints excluded: chain U residue 43 SER Chi-restraints excluded: chain U residue 89 SER Chi-restraints excluded: chain U residue 99 SER Chi-restraints excluded: chain U residue 151 LEU Chi-restraints excluded: chain U residue 228 LYS Chi-restraints excluded: chain U residue 230 GLU Chi-restraints excluded: chain U residue 378 VAL Chi-restraints excluded: chain U residue 390 GLU Chi-restraints excluded: chain U residue 422 LEU Chi-restraints excluded: chain U residue 535 MET Chi-restraints excluded: chain U residue 547 ARG Chi-restraints excluded: chain U residue 658 LEU Chi-restraints excluded: chain U residue 666 LEU Chi-restraints excluded: chain U residue 682 ASP Chi-restraints excluded: chain U residue 686 ILE Chi-restraints excluded: chain U residue 712 LYS Chi-restraints excluded: chain V residue 24 THR Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 64 LEU Chi-restraints excluded: chain V residue 71 ILE Chi-restraints excluded: chain V residue 79 ASN Chi-restraints excluded: chain V residue 83 LEU Chi-restraints excluded: chain V residue 95 THR Chi-restraints excluded: chain V residue 110 SER Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 122 ILE Chi-restraints excluded: chain V residue 134 ILE Chi-restraints excluded: chain V residue 137 ASP Chi-restraints excluded: chain V residue 172 ILE Chi-restraints excluded: chain W residue 96 ARG Chi-restraints excluded: chain W residue 112 ARG Chi-restraints excluded: chain W residue 135 ASP Chi-restraints excluded: chain W residue 161 ASP Chi-restraints excluded: chain W residue 180 LEU Chi-restraints excluded: chain Z residue 6 ASN Chi-restraints excluded: chain Z residue 16 LYS Chi-restraints excluded: chain Z residue 43 SER Chi-restraints excluded: chain Z residue 79 ASP Chi-restraints excluded: chain Z residue 130 LEU Chi-restraints excluded: chain Z residue 223 SER Chi-restraints excluded: chain Z residue 230 GLU Chi-restraints excluded: chain Z residue 372 GLU Chi-restraints excluded: chain Z residue 383 GLU Chi-restraints excluded: chain Z residue 610 ASP Chi-restraints excluded: chain Z residue 643 GLN Chi-restraints excluded: chain Z residue 663 ILE Chi-restraints excluded: chain Z residue 682 ASP Chi-restraints excluded: chain Z residue 686 ILE Chi-restraints excluded: chain 0 residue 1 MET Chi-restraints excluded: chain 0 residue 12 VAL Chi-restraints excluded: chain 0 residue 64 LEU Chi-restraints excluded: chain 0 residue 69 ILE Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 0 residue 110 SER Chi-restraints excluded: chain 0 residue 117 VAL Chi-restraints excluded: chain 0 residue 172 ILE Chi-restraints excluded: chain 0 residue 231 GLU Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 74 CYS Chi-restraints excluded: chain 1 residue 127 ILE Chi-restraints excluded: chain 1 residue 130 CYS Chi-restraints excluded: chain 1 residue 150 LEU Chi-restraints excluded: chain 1 residue 161 ASP Chi-restraints excluded: chain 1 residue 180 LEU Chi-restraints excluded: chain 1 residue 202 GLU Chi-restraints excluded: chain 2 residue 518 ARG Chi-restraints excluded: chain 4 residue 6 ASN Chi-restraints excluded: chain 4 residue 16 LYS Chi-restraints excluded: chain 4 residue 26 LEU Chi-restraints excluded: chain 4 residue 151 LEU Chi-restraints excluded: chain 4 residue 176 LYS Chi-restraints excluded: chain 4 residue 249 THR Chi-restraints excluded: chain 4 residue 263 GLU Chi-restraints excluded: chain 4 residue 362 ASN Chi-restraints excluded: chain 4 residue 372 GLU Chi-restraints excluded: chain 4 residue 378 VAL Chi-restraints excluded: chain 4 residue 413 PHE Chi-restraints excluded: chain 4 residue 433 MET Chi-restraints excluded: chain 4 residue 609 SER Chi-restraints excluded: chain 4 residue 686 ILE Chi-restraints excluded: chain 5 residue 12 VAL Chi-restraints excluded: chain 5 residue 24 THR Chi-restraints excluded: chain 5 residue 47 VAL Chi-restraints excluded: chain 5 residue 51 LYS Chi-restraints excluded: chain 5 residue 56 ASP Chi-restraints excluded: chain 5 residue 59 GLU Chi-restraints excluded: chain 5 residue 110 SER Chi-restraints excluded: chain 5 residue 113 THR Chi-restraints excluded: chain 5 residue 117 VAL Chi-restraints excluded: chain 5 residue 122 ILE Chi-restraints excluded: chain 5 residue 137 ASP Chi-restraints excluded: chain 5 residue 169 MET Chi-restraints excluded: chain 5 residue 172 ILE Chi-restraints excluded: chain 6 residue 130 CYS Chi-restraints excluded: chain 6 residue 135 ASP Chi-restraints excluded: chain 6 residue 180 LEU Chi-restraints excluded: chain 6 residue 202 GLU Chi-restraints excluded: chain 9 residue 26 LEU Chi-restraints excluded: chain 9 residue 43 SER Chi-restraints excluded: chain 9 residue 89 SER Chi-restraints excluded: chain 9 residue 230 GLU Chi-restraints excluded: chain 9 residue 353 GLU Chi-restraints excluded: chain 9 residue 378 VAL Chi-restraints excluded: chain 9 residue 390 GLU Chi-restraints excluded: chain 9 residue 400 ILE Chi-restraints excluded: chain 9 residue 422 LEU Chi-restraints excluded: chain 9 residue 547 ARG Chi-restraints excluded: chain 9 residue 666 LEU Chi-restraints excluded: chain 9 residue 686 ILE Chi-restraints excluded: chain a residue 24 THR Chi-restraints excluded: chain a residue 56 ASP Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 79 ASN Chi-restraints excluded: chain a residue 83 LEU Chi-restraints excluded: chain a residue 95 THR Chi-restraints excluded: chain a residue 110 SER Chi-restraints excluded: chain a residue 117 VAL Chi-restraints excluded: chain a residue 122 ILE Chi-restraints excluded: chain a residue 134 ILE Chi-restraints excluded: chain a residue 137 ASP Chi-restraints excluded: chain a residue 155 GLU Chi-restraints excluded: chain a residue 172 ILE Chi-restraints excluded: chain b residue 96 ARG Chi-restraints excluded: chain b residue 112 ARG Chi-restraints excluded: chain b residue 135 ASP Chi-restraints excluded: chain b residue 161 ASP Chi-restraints excluded: chain e residue 6 ASN Chi-restraints excluded: chain e residue 16 LYS Chi-restraints excluded: chain e residue 89 SER Chi-restraints excluded: chain e residue 223 SER Chi-restraints excluded: chain e residue 230 GLU Chi-restraints excluded: chain e residue 372 GLU Chi-restraints excluded: chain e residue 609 SER Chi-restraints excluded: chain e residue 643 GLN Chi-restraints excluded: chain e residue 663 ILE Chi-restraints excluded: chain e residue 682 ASP Chi-restraints excluded: chain e residue 686 ILE Chi-restraints excluded: chain f residue 1 MET Chi-restraints excluded: chain f residue 12 VAL Chi-restraints excluded: chain f residue 64 LEU Chi-restraints excluded: chain f residue 69 ILE Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain f residue 110 SER Chi-restraints excluded: chain f residue 117 VAL Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 172 ILE Chi-restraints excluded: chain f residue 231 GLU Chi-restraints excluded: chain g residue 47 ILE Chi-restraints excluded: chain g residue 74 CYS Chi-restraints excluded: chain g residue 127 ILE Chi-restraints excluded: chain g residue 130 CYS Chi-restraints excluded: chain g residue 150 LEU Chi-restraints excluded: chain g residue 180 LEU Chi-restraints excluded: chain h residue 518 ARG Chi-restraints excluded: chain j residue 6 ASN Chi-restraints excluded: chain j residue 16 LYS Chi-restraints excluded: chain j residue 26 LEU Chi-restraints excluded: chain j residue 131 GLN Chi-restraints excluded: chain j residue 133 MET Chi-restraints excluded: chain j residue 151 LEU Chi-restraints excluded: chain j residue 176 LYS Chi-restraints excluded: chain j residue 372 GLU Chi-restraints excluded: chain j residue 378 VAL Chi-restraints excluded: chain j residue 413 PHE Chi-restraints excluded: chain j residue 433 MET Chi-restraints excluded: chain j residue 609 SER Chi-restraints excluded: chain j residue 686 ILE Chi-restraints excluded: chain k residue 12 VAL Chi-restraints excluded: chain k residue 24 THR Chi-restraints excluded: chain k residue 47 VAL Chi-restraints excluded: chain k residue 56 ASP Chi-restraints excluded: chain k residue 59 GLU Chi-restraints excluded: chain k residue 64 LEU Chi-restraints excluded: chain k residue 69 ILE Chi-restraints excluded: chain k residue 86 MET Chi-restraints excluded: chain k residue 110 SER Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain k residue 117 VAL Chi-restraints excluded: chain k residue 122 ILE Chi-restraints excluded: chain k residue 134 ILE Chi-restraints excluded: chain k residue 137 ASP Chi-restraints excluded: chain k residue 155 GLU Chi-restraints excluded: chain k residue 172 ILE Chi-restraints excluded: chain l residue 130 CYS Chi-restraints excluded: chain l residue 135 ASP Chi-restraints excluded: chain l residue 161 ASP Chi-restraints excluded: chain l residue 180 LEU Chi-restraints excluded: chain l residue 202 GLU Chi-restraints excluded: chain m residue 472 GLU Chi-restraints excluded: chain o residue 26 LEU Chi-restraints excluded: chain o residue 43 SER Chi-restraints excluded: chain o residue 89 SER Chi-restraints excluded: chain o residue 99 SER Chi-restraints excluded: chain o residue 133 MET Chi-restraints excluded: chain o residue 151 LEU Chi-restraints excluded: chain o residue 230 GLU Chi-restraints excluded: chain o residue 353 GLU Chi-restraints excluded: chain o residue 378 VAL Chi-restraints excluded: chain o residue 390 GLU Chi-restraints excluded: chain o residue 422 LEU Chi-restraints excluded: chain o residue 547 ARG Chi-restraints excluded: chain o residue 666 LEU Chi-restraints excluded: chain o residue 686 ILE Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 56 ASP Chi-restraints excluded: chain p residue 64 LEU Chi-restraints excluded: chain p residue 71 ILE Chi-restraints excluded: chain p residue 79 ASN Chi-restraints excluded: chain p residue 83 LEU Chi-restraints excluded: chain p residue 95 THR Chi-restraints excluded: chain p residue 117 VAL Chi-restraints excluded: chain p residue 122 ILE Chi-restraints excluded: chain p residue 134 ILE Chi-restraints excluded: chain p residue 137 ASP Chi-restraints excluded: chain p residue 155 GLU Chi-restraints excluded: chain p residue 172 ILE Chi-restraints excluded: chain q residue 96 ARG Chi-restraints excluded: chain q residue 112 ARG Chi-restraints excluded: chain q residue 135 ASP Chi-restraints excluded: chain q residue 161 ASP Chi-restraints excluded: chain q residue 180 LEU Chi-restraints excluded: chain t residue 6 ASN Chi-restraints excluded: chain t residue 12 LEU Chi-restraints excluded: chain t residue 16 LYS Chi-restraints excluded: chain t residue 43 SER Chi-restraints excluded: chain t residue 79 ASP Chi-restraints excluded: chain t residue 223 SER Chi-restraints excluded: chain t residue 230 GLU Chi-restraints excluded: chain t residue 413 PHE Chi-restraints excluded: chain t residue 609 SER Chi-restraints excluded: chain t residue 610 ASP Chi-restraints excluded: chain t residue 663 ILE Chi-restraints excluded: chain t residue 682 ASP Chi-restraints excluded: chain t residue 686 ILE Chi-restraints excluded: chain u residue 1 MET Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 64 LEU Chi-restraints excluded: chain u residue 67 ASP Chi-restraints excluded: chain u residue 69 ILE Chi-restraints excluded: chain u residue 83 LEU Chi-restraints excluded: chain u residue 110 SER Chi-restraints excluded: chain u residue 117 VAL Chi-restraints excluded: chain u residue 146 ASP Chi-restraints excluded: chain u residue 172 ILE Chi-restraints excluded: chain u residue 231 GLU Chi-restraints excluded: chain v residue 127 ILE Chi-restraints excluded: chain v residue 130 CYS Chi-restraints excluded: chain v residue 150 LEU Chi-restraints excluded: chain v residue 180 LEU Chi-restraints excluded: chain w residue 518 ARG Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1488 random chunks: chunk 1304 optimal weight: 9.9990 chunk 1373 optimal weight: 2.9990 chunk 1253 optimal weight: 5.9990 chunk 1336 optimal weight: 4.9990 chunk 804 optimal weight: 8.9990 chunk 582 optimal weight: 6.9990 chunk 1049 optimal weight: 0.9990 chunk 410 optimal weight: 6.9990 chunk 1207 optimal weight: 0.9980 chunk 1264 optimal weight: 5.9990 chunk 1331 optimal weight: 5.9990 overall best weight: 3.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 6 ASN ** A 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 239 GLN D 389 ASN I 6 ASN I 36 ASN P 6 ASN Q 190 GLN U 6 ASN U 36 ASN U 389 ASN Z 6 ASN ** Z 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 6 ASN ** 4 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 190 GLN 9 389 ASN ** 9 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 6 ASN ** f 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 6 ASN o 389 ASN ** o 708 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 6 ASN ** u 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8281 moved from start: 0.2609 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.073 125916 Z= 0.312 Angle : 0.590 13.179 170004 Z= 0.304 Chirality : 0.046 0.150 18372 Planarity : 0.005 0.064 22128 Dihedral : 4.873 57.400 16588 Min Nonbonded Distance : 2.148 Molprobity Statistics. All-atom Clashscore : 9.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.42 % Favored : 97.58 % Rotamer: Outliers : 3.20 % Allowed : 15.19 % Favored : 81.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.01 (0.07), residues: 14928 helix: 1.75 (0.06), residues: 6564 sheet: 0.69 (0.12), residues: 1596 loop : -0.38 (0.08), residues: 6768 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP A 335 HIS 0.009 0.001 HIS I 173 PHE 0.023 0.002 PHE K 147 TYR 0.016 0.002 TYR l 8 ARG 0.007 0.001 ARG f 116 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29856 Ramachandran restraints generated. 14928 Oldfield, 0 Emsley, 14928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29856 Ramachandran restraints generated. 14928 Oldfield, 0 Emsley, 14928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2481 residues out of total 13536 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 433 poor density : 2048 time to evaluate : 10.480 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 106 LYS cc_start: 0.8528 (mttm) cc_final: 0.7987 (mtmm) REVERT: A 151 LEU cc_start: 0.8633 (OUTLIER) cc_final: 0.8284 (tp) REVERT: A 155 TYR cc_start: 0.7867 (m-80) cc_final: 0.7630 (m-80) REVERT: A 534 LYS cc_start: 0.8356 (tttt) cc_final: 0.8000 (mtmt) REVERT: A 617 GLU cc_start: 0.8016 (mm-30) cc_final: 0.7507 (mt-10) REVERT: B 59 GLU cc_start: 0.7857 (OUTLIER) cc_final: 0.7492 (pt0) REVERT: B 86 MET cc_start: 0.8264 (OUTLIER) cc_final: 0.8048 (ttp) REVERT: C 46 ASP cc_start: 0.6729 (t70) cc_final: 0.6376 (t70) REVERT: C 53 ASP cc_start: 0.6898 (m-30) cc_final: 0.6631 (m-30) REVERT: C 62 ASP cc_start: 0.8536 (m-30) cc_final: 0.8025 (m-30) REVERT: C 126 ASN cc_start: 0.9092 (m-40) cc_final: 0.8552 (m110) REVERT: C 172 GLU cc_start: 0.7245 (mm-30) cc_final: 0.6882 (mm-30) REVERT: C 202 GLU cc_start: 0.8061 (OUTLIER) cc_final: 0.7599 (tt0) REVERT: M 516 GLU cc_start: 0.8343 (tt0) cc_final: 0.7976 (tt0) REVERT: N 239 GLN cc_start: 0.7775 (mt0) cc_final: 0.7371 (mt0) REVERT: D 131 GLN cc_start: 0.8131 (tp40) cc_final: 0.7530 (tp40) REVERT: D 151 LEU cc_start: 0.8319 (tp) cc_final: 0.8082 (tt) REVERT: D 547 ARG cc_start: 0.8235 (OUTLIER) cc_final: 0.3509 (tmt-80) REVERT: D 617 GLU cc_start: 0.7489 (mm-30) cc_final: 0.6832 (mt-10) REVERT: D 658 LEU cc_start: 0.8543 (OUTLIER) cc_final: 0.7679 (mp) REVERT: D 666 LEU cc_start: 0.8970 (OUTLIER) cc_final: 0.8142 (mt) REVERT: E 64 LEU cc_start: 0.8801 (OUTLIER) cc_final: 0.8550 (mp) REVERT: E 83 LEU cc_start: 0.9031 (OUTLIER) cc_final: 0.8508 (mt) REVERT: E 219 GLU cc_start: 0.8236 (mm-30) cc_final: 0.7817 (mm-30) REVERT: F 96 ARG cc_start: 0.9167 (OUTLIER) cc_final: 0.6486 (tpt90) REVERT: F 112 ARG cc_start: 0.8934 (OUTLIER) cc_final: 0.7550 (ptp-170) REVERT: F 173 GLU cc_start: 0.7585 (OUTLIER) cc_final: 0.7323 (mm-30) REVERT: F 180 LEU cc_start: 0.9100 (OUTLIER) cc_final: 0.8776 (tp) REVERT: G 514 GLU cc_start: 0.8592 (tt0) cc_final: 0.8078 (tt0) REVERT: I 89 SER cc_start: 0.8751 (m) cc_final: 0.8455 (p) REVERT: I 120 ASP cc_start: 0.7909 (m-30) cc_final: 0.7246 (m-30) REVERT: I 130 LEU cc_start: 0.7661 (OUTLIER) cc_final: 0.7302 (mt) REVERT: I 390 GLU cc_start: 0.7587 (mm-30) cc_final: 0.7247 (mm-30) REVERT: I 617 GLU cc_start: 0.8034 (mm-30) cc_final: 0.7546 (mt-10) REVERT: I 682 ASP cc_start: 0.8247 (OUTLIER) cc_final: 0.7926 (t0) REVERT: J 64 LEU cc_start: 0.8674 (OUTLIER) cc_final: 0.8273 (mp) REVERT: J 79 ASN cc_start: 0.8419 (m110) cc_final: 0.8156 (m110) REVERT: J 86 MET cc_start: 0.8515 (ttm) cc_final: 0.8263 (ttm) REVERT: J 169 MET cc_start: 0.8247 (mmm) cc_final: 0.7949 (mmm) REVERT: J 225 LYS cc_start: 0.8595 (tttt) cc_final: 0.8352 (tttp) REVERT: J 231 GLU cc_start: 0.8221 (OUTLIER) cc_final: 0.7827 (tt0) REVERT: K 161 ASP cc_start: 0.8645 (OUTLIER) cc_final: 0.8321 (t70) REVERT: K 184 GLU cc_start: 0.8002 (mm-30) cc_final: 0.7420 (mm-30) REVERT: K 202 GLU cc_start: 0.8030 (OUTLIER) cc_final: 0.7577 (tt0) REVERT: K 221 LEU cc_start: 0.8538 (mt) cc_final: 0.8255 (mt) REVERT: L 472 GLU cc_start: 0.7940 (pt0) cc_final: 0.6774 (mt-10) REVERT: P 60 MET cc_start: 0.8683 (mmm) cc_final: 0.8461 (mmm) REVERT: P 106 LYS cc_start: 0.8443 (mttm) cc_final: 0.7930 (mtmm) REVERT: P 151 LEU cc_start: 0.8628 (OUTLIER) cc_final: 0.8330 (tp) REVERT: P 155 TYR cc_start: 0.7842 (m-80) cc_final: 0.7499 (m-80) REVERT: P 617 GLU cc_start: 0.7918 (mm-30) cc_final: 0.7486 (mt-10) REVERT: P 666 LEU cc_start: 0.8819 (mp) cc_final: 0.8598 (mt) REVERT: Q 59 GLU cc_start: 0.7823 (OUTLIER) cc_final: 0.7485 (pt0) REVERT: Q 79 ASN cc_start: 0.8070 (m110) cc_final: 0.7851 (m110) REVERT: Q 169 MET cc_start: 0.8208 (mmm) cc_final: 0.7987 (mtp) REVERT: R 1 MET cc_start: 0.9331 (ptt) cc_final: 0.9038 (ptt) REVERT: R 46 ASP cc_start: 0.6802 (t70) cc_final: 0.6386 (t70) REVERT: R 53 ASP cc_start: 0.6868 (m-30) cc_final: 0.6600 (m-30) REVERT: R 62 ASP cc_start: 0.8534 (m-30) cc_final: 0.7999 (m-30) REVERT: R 126 ASN cc_start: 0.9071 (m-40) cc_final: 0.8503 (m110) REVERT: R 202 GLU cc_start: 0.8052 (OUTLIER) cc_final: 0.7597 (tt0) REVERT: S 516 GLU cc_start: 0.8357 (tt0) cc_final: 0.8036 (tt0) REVERT: S 517 GLU cc_start: 0.7081 (tt0) cc_final: 0.6805 (tt0) REVERT: U 131 GLN cc_start: 0.8052 (tp40) cc_final: 0.7399 (tp40) REVERT: U 547 ARG cc_start: 0.8238 (OUTLIER) cc_final: 0.3381 (tmt-80) REVERT: U 602 LYS cc_start: 0.8513 (mttp) cc_final: 0.8021 (mmtm) REVERT: U 617 GLU cc_start: 0.7508 (mm-30) cc_final: 0.6852 (mt-10) REVERT: U 658 LEU cc_start: 0.8564 (OUTLIER) cc_final: 0.7733 (mp) REVERT: U 666 LEU cc_start: 0.8778 (OUTLIER) cc_final: 0.7990 (mt) REVERT: V 64 LEU cc_start: 0.8797 (OUTLIER) cc_final: 0.8543 (mp) REVERT: V 83 LEU cc_start: 0.9006 (OUTLIER) cc_final: 0.8498 (mt) REVERT: V 219 GLU cc_start: 0.8247 (mm-30) cc_final: 0.7855 (mm-30) REVERT: W 96 ARG cc_start: 0.9141 (OUTLIER) cc_final: 0.6475 (tpt90) REVERT: W 112 ARG cc_start: 0.8900 (OUTLIER) cc_final: 0.7524 (ptp-170) REVERT: W 161 ASP cc_start: 0.8874 (OUTLIER) cc_final: 0.8257 (t70) REVERT: W 180 LEU cc_start: 0.9128 (OUTLIER) cc_final: 0.8800 (tp) REVERT: W 218 LYS cc_start: 0.7843 (tttt) cc_final: 0.7449 (tmtt) REVERT: X 506 LYS cc_start: 0.8411 (mmmt) cc_final: 0.8069 (mmmm) REVERT: X 514 GLU cc_start: 0.8623 (tt0) cc_final: 0.8083 (tt0) REVERT: Z 130 LEU cc_start: 0.7670 (OUTLIER) cc_final: 0.7306 (mt) REVERT: Z 189 MET cc_start: 0.8977 (tpt) cc_final: 0.8617 (tpt) REVERT: Z 390 GLU cc_start: 0.7571 (mm-30) cc_final: 0.7259 (mm-30) REVERT: Z 617 GLU cc_start: 0.8084 (mm-30) cc_final: 0.7668 (mt-10) REVERT: Z 682 ASP cc_start: 0.8270 (OUTLIER) cc_final: 0.7950 (t0) REVERT: 0 64 LEU cc_start: 0.8649 (OUTLIER) cc_final: 0.8244 (mp) REVERT: 0 86 MET cc_start: 0.8498 (ttm) cc_final: 0.8220 (ttm) REVERT: 0 225 LYS cc_start: 0.8530 (tttt) cc_final: 0.8297 (tttp) REVERT: 0 231 GLU cc_start: 0.8173 (OUTLIER) cc_final: 0.7872 (tm-30) REVERT: 1 49 LYS cc_start: 0.8069 (mttp) cc_final: 0.7569 (mtmt) REVERT: 1 161 ASP cc_start: 0.8705 (OUTLIER) cc_final: 0.8418 (t70) REVERT: 1 184 GLU cc_start: 0.7876 (mm-30) cc_final: 0.7306 (mm-30) REVERT: 1 201 LYS cc_start: 0.8395 (mtpp) cc_final: 0.7866 (tttp) REVERT: 1 202 GLU cc_start: 0.8206 (OUTLIER) cc_final: 0.7737 (tt0) REVERT: 1 221 LEU cc_start: 0.8531 (mt) cc_final: 0.8217 (mt) REVERT: 4 106 LYS cc_start: 0.8203 (mttm) cc_final: 0.7655 (mtmm) REVERT: 4 151 LEU cc_start: 0.8632 (OUTLIER) cc_final: 0.8301 (tp) REVERT: 4 155 TYR cc_start: 0.7795 (m-80) cc_final: 0.7559 (m-80) REVERT: 4 617 GLU cc_start: 0.7909 (mm-30) cc_final: 0.7693 (mt-10) REVERT: 5 59 GLU cc_start: 0.7767 (OUTLIER) cc_final: 0.7361 (pt0) REVERT: 5 79 ASN cc_start: 0.8054 (m110) cc_final: 0.7835 (m110) REVERT: 5 123 LYS cc_start: 0.8274 (tttt) cc_final: 0.7793 (tttp) REVERT: 6 1 MET cc_start: 0.9348 (ptt) cc_final: 0.9015 (ptt) REVERT: 6 46 ASP cc_start: 0.6774 (t70) cc_final: 0.6474 (t0) REVERT: 6 53 ASP cc_start: 0.6890 (m-30) cc_final: 0.6560 (m-30) REVERT: 6 62 ASP cc_start: 0.8523 (m-30) cc_final: 0.8007 (m-30) REVERT: 6 126 ASN cc_start: 0.9082 (m-40) cc_final: 0.8475 (m110) REVERT: 6 172 GLU cc_start: 0.7390 (mm-30) cc_final: 0.7002 (mm-30) REVERT: 6 202 GLU cc_start: 0.8087 (OUTLIER) cc_final: 0.7674 (tt0) REVERT: 7 516 GLU cc_start: 0.8531 (tt0) cc_final: 0.8128 (tt0) REVERT: 9 120 ASP cc_start: 0.8238 (m-30) cc_final: 0.7659 (m-30) REVERT: 9 131 GLN cc_start: 0.8115 (tp40) cc_final: 0.7569 (tp40) REVERT: 9 151 LEU cc_start: 0.8323 (tp) cc_final: 0.8110 (tt) REVERT: 9 547 ARG cc_start: 0.8217 (OUTLIER) cc_final: 0.3761 (tmt-80) REVERT: 9 614 ARG cc_start: 0.8075 (mmp80) cc_final: 0.7717 (mmt90) REVERT: 9 617 GLU cc_start: 0.7402 (mm-30) cc_final: 0.7088 (mt-10) REVERT: 9 658 LEU cc_start: 0.8571 (OUTLIER) cc_final: 0.7731 (mp) REVERT: 9 666 LEU cc_start: 0.8729 (OUTLIER) cc_final: 0.7930 (mt) REVERT: 9 689 ARG cc_start: 0.7345 (ttm110) cc_final: 0.6912 (mtm180) REVERT: 9 709 GLN cc_start: 0.8421 (tp40) cc_final: 0.7741 (mp10) REVERT: a 64 LEU cc_start: 0.8796 (OUTLIER) cc_final: 0.8525 (mp) REVERT: a 83 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8519 (mt) REVERT: a 219 GLU cc_start: 0.8213 (mm-30) cc_final: 0.7762 (mm-30) REVERT: b 96 ARG cc_start: 0.9135 (OUTLIER) cc_final: 0.6491 (tpt90) REVERT: b 112 ARG cc_start: 0.8985 (OUTLIER) cc_final: 0.7716 (ptp-170) REVERT: b 161 ASP cc_start: 0.8874 (OUTLIER) cc_final: 0.8254 (t70) REVERT: c 475 GLU cc_start: 0.7427 (mt-10) cc_final: 0.7146 (mt-10) REVERT: c 506 LYS cc_start: 0.8415 (mmmt) cc_final: 0.8070 (mmmm) REVERT: c 514 GLU cc_start: 0.8656 (tt0) cc_final: 0.8061 (tt0) REVERT: e 189 MET cc_start: 0.8919 (tpt) cc_final: 0.8554 (tpt) REVERT: e 390 GLU cc_start: 0.7578 (mm-30) cc_final: 0.7277 (mm-30) REVERT: e 422 LEU cc_start: 0.9142 (OUTLIER) cc_final: 0.8912 (tp) REVERT: e 533 ILE cc_start: 0.8789 (mm) cc_final: 0.8586 (mm) REVERT: e 617 GLU cc_start: 0.7922 (mm-30) cc_final: 0.7601 (mt-10) REVERT: e 682 ASP cc_start: 0.8242 (OUTLIER) cc_final: 0.7889 (t0) REVERT: e 684 LYS cc_start: 0.7905 (ttpp) cc_final: 0.7549 (ptmt) REVERT: f 64 LEU cc_start: 0.8618 (OUTLIER) cc_final: 0.8203 (mp) REVERT: f 169 MET cc_start: 0.8315 (mmm) cc_final: 0.8017 (mmm) REVERT: f 231 GLU cc_start: 0.8129 (OUTLIER) cc_final: 0.7836 (tm-30) REVERT: g 49 LYS cc_start: 0.8104 (mttp) cc_final: 0.7584 (mtmt) REVERT: g 184 GLU cc_start: 0.7849 (mm-30) cc_final: 0.7265 (mm-30) REVERT: g 221 LEU cc_start: 0.8567 (mt) cc_final: 0.8258 (mt) REVERT: j 106 LYS cc_start: 0.8550 (mttm) cc_final: 0.7979 (mtmm) REVERT: j 155 TYR cc_start: 0.7794 (m-80) cc_final: 0.7517 (m-80) REVERT: j 617 GLU cc_start: 0.8018 (mm-30) cc_final: 0.7553 (mt-10) REVERT: j 666 LEU cc_start: 0.8795 (mp) cc_final: 0.8587 (mp) REVERT: k 12 VAL cc_start: 0.8950 (OUTLIER) cc_final: 0.8523 (t) REVERT: k 59 GLU cc_start: 0.7824 (OUTLIER) cc_final: 0.7505 (pt0) REVERT: k 64 LEU cc_start: 0.8842 (OUTLIER) cc_final: 0.8621 (mp) REVERT: k 79 ASN cc_start: 0.8081 (m110) cc_final: 0.7854 (m110) REVERT: l 46 ASP cc_start: 0.6796 (t70) cc_final: 0.6492 (t0) REVERT: l 53 ASP cc_start: 0.6855 (m-30) cc_final: 0.6533 (m-30) REVERT: l 62 ASP cc_start: 0.8519 (m-30) cc_final: 0.8162 (m-30) REVERT: l 126 ASN cc_start: 0.9068 (m-40) cc_final: 0.8525 (m-40) REVERT: l 172 GLU cc_start: 0.7297 (mm-30) cc_final: 0.6979 (mm-30) REVERT: l 202 GLU cc_start: 0.8079 (OUTLIER) cc_final: 0.7667 (tt0) REVERT: m 516 GLU cc_start: 0.8477 (tt0) cc_final: 0.8098 (tt0) REVERT: o 120 ASP cc_start: 0.8180 (m-30) cc_final: 0.7606 (m-30) REVERT: o 131 GLN cc_start: 0.8062 (tp40) cc_final: 0.7425 (tp40) REVERT: o 219 ARG cc_start: 0.7826 (mtm180) cc_final: 0.7453 (mtm180) REVERT: o 547 ARG cc_start: 0.8221 (OUTLIER) cc_final: 0.3500 (tmt-80) REVERT: o 666 LEU cc_start: 0.8735 (OUTLIER) cc_final: 0.7927 (mt) REVERT: o 689 ARG cc_start: 0.7525 (ttm110) cc_final: 0.6809 (mtm180) REVERT: p 64 LEU cc_start: 0.8815 (OUTLIER) cc_final: 0.8551 (mp) REVERT: p 83 LEU cc_start: 0.9034 (OUTLIER) cc_final: 0.8513 (mt) REVERT: q 96 ARG cc_start: 0.9133 (OUTLIER) cc_final: 0.6492 (tpt90) REVERT: q 112 ARG cc_start: 0.8884 (OUTLIER) cc_final: 0.7616 (ptp-170) REVERT: q 161 ASP cc_start: 0.8860 (OUTLIER) cc_final: 0.8264 (t70) REVERT: q 180 LEU cc_start: 0.9157 (OUTLIER) cc_final: 0.8864 (tp) REVERT: r 496 GLU cc_start: 0.6811 (OUTLIER) cc_final: 0.6610 (tm-30) REVERT: r 514 GLU cc_start: 0.8596 (tt0) cc_final: 0.8338 (tt0) REVERT: t 89 SER cc_start: 0.8782 (m) cc_final: 0.8492 (p) REVERT: t 189 MET cc_start: 0.8967 (tpt) cc_final: 0.8591 (tpt) REVERT: t 390 GLU cc_start: 0.7562 (mm-30) cc_final: 0.7270 (mm-30) REVERT: t 682 ASP cc_start: 0.8247 (OUTLIER) cc_final: 0.7922 (t0) REVERT: u 64 LEU cc_start: 0.8703 (OUTLIER) cc_final: 0.8270 (mp) REVERT: u 86 MET cc_start: 0.8498 (ttm) cc_final: 0.8245 (ttm) REVERT: u 169 MET cc_start: 0.8304 (mmm) cc_final: 0.7991 (mmm) REVERT: u 231 GLU cc_start: 0.8183 (OUTLIER) cc_final: 0.7882 (tm-30) REVERT: v 184 GLU cc_start: 0.7884 (mm-30) cc_final: 0.7308 (mm-30) REVERT: v 221 LEU cc_start: 0.8555 (mt) cc_final: 0.8240 (mt) outliers start: 433 outliers final: 334 residues processed: 2335 average time/residue: 1.0848 time to fit residues: 4291.9800 Evaluate side-chains 2438 residues out of total 13536 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 402 poor density : 2036 time to evaluate : 10.222 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 ASN Chi-restraints excluded: chain A residue 16 LYS Chi-restraints excluded: chain A residue 26 LEU Chi-restraints excluded: chain A residue 131 GLN Chi-restraints excluded: chain A residue 151 LEU Chi-restraints excluded: chain A residue 176 LYS Chi-restraints excluded: chain A residue 249 THR Chi-restraints excluded: chain A residue 263 GLU Chi-restraints excluded: chain A residue 372 GLU Chi-restraints excluded: chain A residue 378 VAL Chi-restraints excluded: chain A residue 413 PHE Chi-restraints excluded: chain A residue 433 MET Chi-restraints excluded: chain A residue 609 SER Chi-restraints excluded: chain A residue 686 ILE Chi-restraints excluded: chain B residue 12 VAL Chi-restraints excluded: chain B residue 24 THR Chi-restraints excluded: chain B residue 47 VAL Chi-restraints excluded: chain B residue 51 LYS Chi-restraints excluded: chain B residue 59 GLU Chi-restraints excluded: chain B residue 69 ILE Chi-restraints excluded: chain B residue 86 MET Chi-restraints excluded: chain B residue 110 SER Chi-restraints excluded: chain B residue 113 THR Chi-restraints excluded: chain B residue 117 VAL Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 134 ILE Chi-restraints excluded: chain B residue 137 ASP Chi-restraints excluded: chain B residue 172 ILE Chi-restraints excluded: chain C residue 37 SER Chi-restraints excluded: chain C residue 130 CYS Chi-restraints excluded: chain C residue 161 ASP Chi-restraints excluded: chain C residue 179 LYS Chi-restraints excluded: chain C residue 180 LEU Chi-restraints excluded: chain C residue 202 GLU Chi-restraints excluded: chain D residue 26 LEU Chi-restraints excluded: chain D residue 43 SER Chi-restraints excluded: chain D residue 89 SER Chi-restraints excluded: chain D residue 230 GLU Chi-restraints excluded: chain D residue 372 GLU Chi-restraints excluded: chain D residue 378 VAL Chi-restraints excluded: chain D residue 390 GLU Chi-restraints excluded: chain D residue 422 LEU Chi-restraints excluded: chain D residue 547 ARG Chi-restraints excluded: chain D residue 658 LEU Chi-restraints excluded: chain D residue 666 LEU Chi-restraints excluded: chain D residue 682 ASP Chi-restraints excluded: chain E residue 24 THR Chi-restraints excluded: chain E residue 56 ASP Chi-restraints excluded: chain E residue 64 LEU Chi-restraints excluded: chain E residue 71 ILE Chi-restraints excluded: chain E residue 79 ASN Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain E residue 95 THR Chi-restraints excluded: chain E residue 117 VAL Chi-restraints excluded: chain E residue 122 ILE Chi-restraints excluded: chain E residue 134 ILE Chi-restraints excluded: chain E residue 137 ASP Chi-restraints excluded: chain E residue 155 GLU Chi-restraints excluded: chain E residue 172 ILE Chi-restraints excluded: chain F residue 47 ILE Chi-restraints excluded: chain F residue 96 ARG Chi-restraints excluded: chain F residue 112 ARG Chi-restraints excluded: chain F residue 135 ASP Chi-restraints excluded: chain F residue 173 GLU Chi-restraints excluded: chain F residue 180 LEU Chi-restraints excluded: chain I residue 6 ASN Chi-restraints excluded: chain I residue 16 LYS Chi-restraints excluded: chain I residue 36 ASN Chi-restraints excluded: chain I residue 130 LEU Chi-restraints excluded: chain I residue 131 GLN Chi-restraints excluded: chain I residue 223 SER Chi-restraints excluded: chain I residue 230 GLU Chi-restraints excluded: chain I residue 372 GLU Chi-restraints excluded: chain I residue 383 GLU Chi-restraints excluded: chain I residue 663 ILE Chi-restraints excluded: chain I residue 682 ASP Chi-restraints excluded: chain I residue 688 GLU Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 12 VAL Chi-restraints excluded: chain J residue 39 ILE Chi-restraints excluded: chain J residue 64 LEU Chi-restraints excluded: chain J residue 67 ASP Chi-restraints excluded: chain J residue 69 ILE Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain J residue 110 SER Chi-restraints excluded: chain J residue 117 VAL Chi-restraints excluded: chain J residue 146 ASP Chi-restraints excluded: chain J residue 172 ILE Chi-restraints excluded: chain J residue 231 GLU Chi-restraints excluded: chain K residue 74 CYS Chi-restraints excluded: chain K residue 127 ILE Chi-restraints excluded: chain K residue 130 CYS Chi-restraints excluded: chain K residue 150 LEU Chi-restraints excluded: chain K residue 161 ASP Chi-restraints excluded: chain K residue 180 LEU Chi-restraints excluded: chain K residue 202 GLU Chi-restraints excluded: chain L residue 518 ARG Chi-restraints excluded: chain P residue 6 ASN Chi-restraints excluded: chain P residue 16 LYS Chi-restraints excluded: chain P residue 26 LEU Chi-restraints excluded: chain P residue 131 GLN Chi-restraints excluded: chain P residue 151 LEU Chi-restraints excluded: chain P residue 237 LEU Chi-restraints excluded: chain P residue 263 GLU Chi-restraints excluded: chain P residue 362 ASN Chi-restraints excluded: chain P residue 365 VAL Chi-restraints excluded: chain P residue 372 GLU Chi-restraints excluded: chain P residue 378 VAL Chi-restraints excluded: chain P residue 405 LEU Chi-restraints excluded: chain P residue 413 PHE Chi-restraints excluded: chain P residue 433 MET Chi-restraints excluded: chain P residue 686 ILE Chi-restraints excluded: chain Q residue 12 VAL Chi-restraints excluded: chain Q residue 24 THR Chi-restraints excluded: chain Q residue 47 VAL Chi-restraints excluded: chain Q residue 51 LYS Chi-restraints excluded: chain Q residue 56 ASP Chi-restraints excluded: chain Q residue 59 GLU Chi-restraints excluded: chain Q residue 69 ILE Chi-restraints excluded: chain Q residue 86 MET Chi-restraints excluded: chain Q residue 110 SER Chi-restraints excluded: chain Q residue 113 THR Chi-restraints excluded: chain Q residue 117 VAL Chi-restraints excluded: chain Q residue 122 ILE Chi-restraints excluded: chain Q residue 134 ILE Chi-restraints excluded: chain Q residue 137 ASP Chi-restraints excluded: chain Q residue 155 GLU Chi-restraints excluded: chain Q residue 172 ILE Chi-restraints excluded: chain R residue 37 SER Chi-restraints excluded: chain R residue 130 CYS Chi-restraints excluded: chain R residue 161 ASP Chi-restraints excluded: chain R residue 180 LEU Chi-restraints excluded: chain R residue 202 GLU Chi-restraints excluded: chain S residue 472 GLU Chi-restraints excluded: chain U residue 6 ASN Chi-restraints excluded: chain U residue 26 LEU Chi-restraints excluded: chain U residue 36 ASN Chi-restraints excluded: chain U residue 43 SER Chi-restraints excluded: chain U residue 89 SER Chi-restraints excluded: chain U residue 99 SER Chi-restraints excluded: chain U residue 151 LEU Chi-restraints excluded: chain U residue 228 LYS Chi-restraints excluded: chain U residue 230 GLU Chi-restraints excluded: chain U residue 378 VAL Chi-restraints excluded: chain U residue 390 GLU Chi-restraints excluded: chain U residue 400 ILE Chi-restraints excluded: chain U residue 422 LEU Chi-restraints excluded: chain U residue 535 MET Chi-restraints excluded: chain U residue 547 ARG Chi-restraints excluded: chain U residue 658 LEU Chi-restraints excluded: chain U residue 666 LEU Chi-restraints excluded: chain U residue 682 ASP Chi-restraints excluded: chain U residue 712 LYS Chi-restraints excluded: chain V residue 24 THR Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 64 LEU Chi-restraints excluded: chain V residue 71 ILE Chi-restraints excluded: chain V residue 79 ASN Chi-restraints excluded: chain V residue 83 LEU Chi-restraints excluded: chain V residue 95 THR Chi-restraints excluded: chain V residue 110 SER Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 122 ILE Chi-restraints excluded: chain V residue 134 ILE Chi-restraints excluded: chain V residue 137 ASP Chi-restraints excluded: chain V residue 172 ILE Chi-restraints excluded: chain W residue 96 ARG Chi-restraints excluded: chain W residue 112 ARG Chi-restraints excluded: chain W residue 130 CYS Chi-restraints excluded: chain W residue 135 ASP Chi-restraints excluded: chain W residue 161 ASP Chi-restraints excluded: chain W residue 180 LEU Chi-restraints excluded: chain Z residue 6 ASN Chi-restraints excluded: chain Z residue 12 LEU Chi-restraints excluded: chain Z residue 16 LYS Chi-restraints excluded: chain Z residue 43 SER Chi-restraints excluded: chain Z residue 130 LEU Chi-restraints excluded: chain Z residue 223 SER Chi-restraints excluded: chain Z residue 230 GLU Chi-restraints excluded: chain Z residue 372 GLU Chi-restraints excluded: chain Z residue 383 GLU Chi-restraints excluded: chain Z residue 610 ASP Chi-restraints excluded: chain Z residue 643 GLN Chi-restraints excluded: chain Z residue 663 ILE Chi-restraints excluded: chain Z residue 665 LYS Chi-restraints excluded: chain Z residue 682 ASP Chi-restraints excluded: chain Z residue 686 ILE Chi-restraints excluded: chain 0 residue 1 MET Chi-restraints excluded: chain 0 residue 12 VAL Chi-restraints excluded: chain 0 residue 64 LEU Chi-restraints excluded: chain 0 residue 67 ASP Chi-restraints excluded: chain 0 residue 69 ILE Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 0 residue 110 SER Chi-restraints excluded: chain 0 residue 117 VAL Chi-restraints excluded: chain 0 residue 146 ASP Chi-restraints excluded: chain 0 residue 172 ILE Chi-restraints excluded: chain 0 residue 231 GLU Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 74 CYS Chi-restraints excluded: chain 1 residue 127 ILE Chi-restraints excluded: chain 1 residue 130 CYS Chi-restraints excluded: chain 1 residue 150 LEU Chi-restraints excluded: chain 1 residue 161 ASP Chi-restraints excluded: chain 1 residue 180 LEU Chi-restraints excluded: chain 1 residue 202 GLU Chi-restraints excluded: chain 2 residue 518 ARG Chi-restraints excluded: chain 4 residue 6 ASN Chi-restraints excluded: chain 4 residue 16 LYS Chi-restraints excluded: chain 4 residue 26 LEU Chi-restraints excluded: chain 4 residue 151 LEU Chi-restraints excluded: chain 4 residue 176 LYS Chi-restraints excluded: chain 4 residue 249 THR Chi-restraints excluded: chain 4 residue 263 GLU Chi-restraints excluded: chain 4 residue 362 ASN Chi-restraints excluded: chain 4 residue 372 GLU Chi-restraints excluded: chain 4 residue 378 VAL Chi-restraints excluded: chain 4 residue 413 PHE Chi-restraints excluded: chain 4 residue 433 MET Chi-restraints excluded: chain 4 residue 609 SER Chi-restraints excluded: chain 4 residue 686 ILE Chi-restraints excluded: chain 5 residue 12 VAL Chi-restraints excluded: chain 5 residue 24 THR Chi-restraints excluded: chain 5 residue 47 VAL Chi-restraints excluded: chain 5 residue 51 LYS Chi-restraints excluded: chain 5 residue 56 ASP Chi-restraints excluded: chain 5 residue 59 GLU Chi-restraints excluded: chain 5 residue 110 SER Chi-restraints excluded: chain 5 residue 113 THR Chi-restraints excluded: chain 5 residue 117 VAL Chi-restraints excluded: chain 5 residue 122 ILE Chi-restraints excluded: chain 5 residue 132 LYS Chi-restraints excluded: chain 5 residue 137 ASP Chi-restraints excluded: chain 5 residue 172 ILE Chi-restraints excluded: chain 6 residue 130 CYS Chi-restraints excluded: chain 6 residue 135 ASP Chi-restraints excluded: chain 6 residue 180 LEU Chi-restraints excluded: chain 6 residue 202 GLU Chi-restraints excluded: chain 9 residue 26 LEU Chi-restraints excluded: chain 9 residue 43 SER Chi-restraints excluded: chain 9 residue 89 SER Chi-restraints excluded: chain 9 residue 133 MET Chi-restraints excluded: chain 9 residue 230 GLU Chi-restraints excluded: chain 9 residue 353 GLU Chi-restraints excluded: chain 9 residue 378 VAL Chi-restraints excluded: chain 9 residue 390 GLU Chi-restraints excluded: chain 9 residue 400 ILE Chi-restraints excluded: chain 9 residue 422 LEU Chi-restraints excluded: chain 9 residue 547 ARG Chi-restraints excluded: chain 9 residue 658 LEU Chi-restraints excluded: chain 9 residue 666 LEU Chi-restraints excluded: chain 9 residue 682 ASP Chi-restraints excluded: chain a residue 24 THR Chi-restraints excluded: chain a residue 56 ASP Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 71 ILE Chi-restraints excluded: chain a residue 79 ASN Chi-restraints excluded: chain a residue 83 LEU Chi-restraints excluded: chain a residue 95 THR Chi-restraints excluded: chain a residue 110 SER Chi-restraints excluded: chain a residue 117 VAL Chi-restraints excluded: chain a residue 122 ILE Chi-restraints excluded: chain a residue 134 ILE Chi-restraints excluded: chain a residue 137 ASP Chi-restraints excluded: chain a residue 155 GLU Chi-restraints excluded: chain a residue 172 ILE Chi-restraints excluded: chain b residue 96 ARG Chi-restraints excluded: chain b residue 112 ARG Chi-restraints excluded: chain b residue 130 CYS Chi-restraints excluded: chain b residue 135 ASP Chi-restraints excluded: chain b residue 161 ASP Chi-restraints excluded: chain c residue 521 ASP Chi-restraints excluded: chain e residue 6 ASN Chi-restraints excluded: chain e residue 12 LEU Chi-restraints excluded: chain e residue 16 LYS Chi-restraints excluded: chain e residue 89 SER Chi-restraints excluded: chain e residue 223 SER Chi-restraints excluded: chain e residue 230 GLU Chi-restraints excluded: chain e residue 372 GLU Chi-restraints excluded: chain e residue 422 LEU Chi-restraints excluded: chain e residue 609 SER Chi-restraints excluded: chain e residue 643 GLN Chi-restraints excluded: chain e residue 663 ILE Chi-restraints excluded: chain e residue 665 LYS Chi-restraints excluded: chain e residue 682 ASP Chi-restraints excluded: chain f residue 1 MET Chi-restraints excluded: chain f residue 12 VAL Chi-restraints excluded: chain f residue 64 LEU Chi-restraints excluded: chain f residue 69 ILE Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain f residue 110 SER Chi-restraints excluded: chain f residue 117 VAL Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 172 ILE Chi-restraints excluded: chain f residue 231 GLU Chi-restraints excluded: chain g residue 47 ILE Chi-restraints excluded: chain g residue 74 CYS Chi-restraints excluded: chain g residue 127 ILE Chi-restraints excluded: chain g residue 130 CYS Chi-restraints excluded: chain g residue 150 LEU Chi-restraints excluded: chain g residue 180 LEU Chi-restraints excluded: chain h residue 518 ARG Chi-restraints excluded: chain j residue 6 ASN Chi-restraints excluded: chain j residue 16 LYS Chi-restraints excluded: chain j residue 26 LEU Chi-restraints excluded: chain j residue 131 GLN Chi-restraints excluded: chain j residue 133 MET Chi-restraints excluded: chain j residue 151 LEU Chi-restraints excluded: chain j residue 176 LYS Chi-restraints excluded: chain j residue 237 LEU Chi-restraints excluded: chain j residue 372 GLU Chi-restraints excluded: chain j residue 378 VAL Chi-restraints excluded: chain j residue 413 PHE Chi-restraints excluded: chain j residue 433 MET Chi-restraints excluded: chain j residue 609 SER Chi-restraints excluded: chain j residue 686 ILE Chi-restraints excluded: chain k residue 12 VAL Chi-restraints excluded: chain k residue 24 THR Chi-restraints excluded: chain k residue 47 VAL Chi-restraints excluded: chain k residue 51 LYS Chi-restraints excluded: chain k residue 56 ASP Chi-restraints excluded: chain k residue 59 GLU Chi-restraints excluded: chain k residue 64 LEU Chi-restraints excluded: chain k residue 69 ILE Chi-restraints excluded: chain k residue 86 MET Chi-restraints excluded: chain k residue 110 SER Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain k residue 117 VAL Chi-restraints excluded: chain k residue 122 ILE Chi-restraints excluded: chain k residue 134 ILE Chi-restraints excluded: chain k residue 137 ASP Chi-restraints excluded: chain k residue 155 GLU Chi-restraints excluded: chain k residue 172 ILE Chi-restraints excluded: chain l residue 130 CYS Chi-restraints excluded: chain l residue 135 ASP Chi-restraints excluded: chain l residue 161 ASP Chi-restraints excluded: chain l residue 180 LEU Chi-restraints excluded: chain l residue 202 GLU Chi-restraints excluded: chain m residue 472 GLU Chi-restraints excluded: chain o residue 26 LEU Chi-restraints excluded: chain o residue 43 SER Chi-restraints excluded: chain o residue 89 SER Chi-restraints excluded: chain o residue 99 SER Chi-restraints excluded: chain o residue 133 MET Chi-restraints excluded: chain o residue 151 LEU Chi-restraints excluded: chain o residue 230 GLU Chi-restraints excluded: chain o residue 353 GLU Chi-restraints excluded: chain o residue 378 VAL Chi-restraints excluded: chain o residue 390 GLU Chi-restraints excluded: chain o residue 422 LEU Chi-restraints excluded: chain o residue 547 ARG Chi-restraints excluded: chain o residue 666 LEU Chi-restraints excluded: chain o residue 682 ASP Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 39 ILE Chi-restraints excluded: chain p residue 56 ASP Chi-restraints excluded: chain p residue 64 LEU Chi-restraints excluded: chain p residue 71 ILE Chi-restraints excluded: chain p residue 79 ASN Chi-restraints excluded: chain p residue 83 LEU Chi-restraints excluded: chain p residue 95 THR Chi-restraints excluded: chain p residue 117 VAL Chi-restraints excluded: chain p residue 122 ILE Chi-restraints excluded: chain p residue 134 ILE Chi-restraints excluded: chain p residue 137 ASP Chi-restraints excluded: chain p residue 155 GLU Chi-restraints excluded: chain p residue 172 ILE Chi-restraints excluded: chain q residue 96 ARG Chi-restraints excluded: chain q residue 112 ARG Chi-restraints excluded: chain q residue 130 CYS Chi-restraints excluded: chain q residue 135 ASP Chi-restraints excluded: chain q residue 161 ASP Chi-restraints excluded: chain q residue 180 LEU Chi-restraints excluded: chain r residue 496 GLU Chi-restraints excluded: chain t residue 6 ASN Chi-restraints excluded: chain t residue 12 LEU Chi-restraints excluded: chain t residue 16 LYS Chi-restraints excluded: chain t residue 43 SER Chi-restraints excluded: chain t residue 63 LEU Chi-restraints excluded: chain t residue 79 ASP Chi-restraints excluded: chain t residue 223 SER Chi-restraints excluded: chain t residue 230 GLU Chi-restraints excluded: chain t residue 609 SER Chi-restraints excluded: chain t residue 663 ILE Chi-restraints excluded: chain t residue 682 ASP Chi-restraints excluded: chain u residue 1 MET Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 64 LEU Chi-restraints excluded: chain u residue 67 ASP Chi-restraints excluded: chain u residue 69 ILE Chi-restraints excluded: chain u residue 83 LEU Chi-restraints excluded: chain u residue 110 SER Chi-restraints excluded: chain u residue 117 VAL Chi-restraints excluded: chain u residue 146 ASP Chi-restraints excluded: chain u residue 172 ILE Chi-restraints excluded: chain u residue 231 GLU Chi-restraints excluded: chain v residue 74 CYS Chi-restraints excluded: chain v residue 127 ILE Chi-restraints excluded: chain v residue 130 CYS Chi-restraints excluded: chain v residue 150 LEU Chi-restraints excluded: chain v residue 180 LEU Chi-restraints excluded: chain w residue 518 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1488 random chunks: chunk 877 optimal weight: 5.9990 chunk 1413 optimal weight: 0.9980 chunk 862 optimal weight: 3.9990 chunk 670 optimal weight: 1.9990 chunk 982 optimal weight: 3.9990 chunk 1482 optimal weight: 3.9990 chunk 1364 optimal weight: 0.4980 chunk 1180 optimal weight: 30.0000 chunk 122 optimal weight: 10.0000 chunk 911 optimal weight: 5.9990 chunk 723 optimal weight: 0.4980 overall best weight: 1.5984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 6 ASN ** A 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 389 ASN ** D 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 6 ASN I 36 ASN ** I 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 6 ASN Q 190 GLN U 6 ASN U 36 ASN U 389 ASN Z 6 ASN ** Z 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 6 ASN 4 172 ASN ** 4 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 190 GLN ** 9 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 389 ASN ** 9 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 6 ASN j 6 ASN o 389 ASN ** o 708 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 6 ASN ** u 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8249 moved from start: 0.2701 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 125916 Z= 0.195 Angle : 0.524 11.654 170004 Z= 0.272 Chirality : 0.044 0.148 18372 Planarity : 0.004 0.064 22128 Dihedral : 4.639 55.806 16588 Min Nonbonded Distance : 2.138 Molprobity Statistics. All-atom Clashscore : 9.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.97 % Favored : 98.03 % Rotamer: Outliers : 2.99 % Allowed : 15.53 % Favored : 81.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.26 (0.07), residues: 14928 helix: 1.98 (0.06), residues: 6564 sheet: 0.83 (0.12), residues: 1572 loop : -0.28 (0.08), residues: 6792 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP U 335 HIS 0.007 0.001 HIS I 173 PHE 0.027 0.001 PHE g 147 TYR 0.013 0.001 TYR K 8 ARG 0.007 0.000 ARG j 9 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29856 Ramachandran restraints generated. 14928 Oldfield, 0 Emsley, 14928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29856 Ramachandran restraints generated. 14928 Oldfield, 0 Emsley, 14928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2463 residues out of total 13536 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 405 poor density : 2058 time to evaluate : 10.315 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: A 106 LYS cc_start: 0.8514 (mttm) cc_final: 0.7992 (mtmm) REVERT: A 151 LEU cc_start: 0.8628 (OUTLIER) cc_final: 0.8289 (tp) REVERT: A 155 TYR cc_start: 0.7811 (m-80) cc_final: 0.7487 (m-80) REVERT: A 219 ARG cc_start: 0.8218 (mtm180) cc_final: 0.7968 (mtm-85) REVERT: A 534 LYS cc_start: 0.8318 (tttt) cc_final: 0.7969 (mtmt) REVERT: A 617 GLU cc_start: 0.8013 (mm-30) cc_final: 0.7545 (mt-10) REVERT: B 59 GLU cc_start: 0.7783 (OUTLIER) cc_final: 0.7452 (pt0) REVERT: C 46 ASP cc_start: 0.6779 (t70) cc_final: 0.6479 (t70) REVERT: C 53 ASP cc_start: 0.6643 (m-30) cc_final: 0.6369 (m-30) REVERT: C 62 ASP cc_start: 0.8523 (m-30) cc_final: 0.8094 (m-30) REVERT: C 126 ASN cc_start: 0.9100 (m-40) cc_final: 0.8530 (m110) REVERT: C 172 GLU cc_start: 0.7212 (mm-30) cc_final: 0.6850 (mm-30) REVERT: C 202 GLU cc_start: 0.8010 (OUTLIER) cc_final: 0.7552 (tt0) REVERT: M 516 GLU cc_start: 0.8333 (tt0) cc_final: 0.8010 (tt0) REVERT: N 239 GLN cc_start: 0.7751 (mt0) cc_final: 0.7369 (mt0) REVERT: D 131 GLN cc_start: 0.8128 (tp40) cc_final: 0.7544 (tp40) REVERT: D 151 LEU cc_start: 0.8310 (tp) cc_final: 0.8060 (tt) REVERT: D 233 ASP cc_start: 0.8718 (m-30) cc_final: 0.8353 (m-30) REVERT: D 547 ARG cc_start: 0.8206 (OUTLIER) cc_final: 0.3454 (tmt-80) REVERT: D 617 GLU cc_start: 0.7504 (mm-30) cc_final: 0.6869 (mt-10) REVERT: D 643 GLN cc_start: 0.7319 (pt0) cc_final: 0.6832 (tp40) REVERT: D 666 LEU cc_start: 0.8920 (OUTLIER) cc_final: 0.8152 (mt) REVERT: E 64 LEU cc_start: 0.8777 (OUTLIER) cc_final: 0.8558 (mt) REVERT: E 83 LEU cc_start: 0.9009 (OUTLIER) cc_final: 0.8462 (mt) REVERT: E 219 GLU cc_start: 0.8166 (mm-30) cc_final: 0.7798 (mm-30) REVERT: F 46 ASP cc_start: 0.7151 (t70) cc_final: 0.6709 (t70) REVERT: F 96 ARG cc_start: 0.9143 (OUTLIER) cc_final: 0.6497 (tpt90) REVERT: F 112 ARG cc_start: 0.8889 (OUTLIER) cc_final: 0.7474 (ptp-170) REVERT: F 161 ASP cc_start: 0.8846 (OUTLIER) cc_final: 0.8250 (t70) REVERT: F 180 LEU cc_start: 0.9106 (OUTLIER) cc_final: 0.8798 (tp) REVERT: G 514 GLU cc_start: 0.8516 (tt0) cc_final: 0.7998 (tt0) REVERT: I 130 LEU cc_start: 0.7646 (OUTLIER) cc_final: 0.7296 (mt) REVERT: I 189 MET cc_start: 0.8966 (tpt) cc_final: 0.8600 (tpt) REVERT: I 390 GLU cc_start: 0.7557 (mm-30) cc_final: 0.7213 (mm-30) REVERT: I 446 ASP cc_start: 0.8109 (t0) cc_final: 0.7673 (t0) REVERT: I 617 GLU cc_start: 0.8043 (mm-30) cc_final: 0.7528 (mt-10) REVERT: I 682 ASP cc_start: 0.8278 (OUTLIER) cc_final: 0.7939 (t0) REVERT: J 64 LEU cc_start: 0.8654 (OUTLIER) cc_final: 0.8236 (mp) REVERT: J 79 ASN cc_start: 0.8260 (m110) cc_final: 0.8008 (m110) REVERT: J 86 MET cc_start: 0.8369 (ttm) cc_final: 0.8075 (tpp) REVERT: J 225 LYS cc_start: 0.8561 (tttt) cc_final: 0.8321 (tttp) REVERT: J 231 GLU cc_start: 0.8089 (OUTLIER) cc_final: 0.7673 (tt0) REVERT: K 161 ASP cc_start: 0.8622 (OUTLIER) cc_final: 0.8313 (t70) REVERT: K 184 GLU cc_start: 0.7926 (mm-30) cc_final: 0.7279 (mm-30) REVERT: K 202 GLU cc_start: 0.7927 (OUTLIER) cc_final: 0.7583 (tt0) REVERT: K 221 LEU cc_start: 0.8521 (mt) cc_final: 0.8220 (mt) REVERT: L 472 GLU cc_start: 0.7794 (pt0) cc_final: 0.6511 (mt-10) REVERT: P 60 MET cc_start: 0.8779 (mmm) cc_final: 0.8550 (mmm) REVERT: P 106 LYS cc_start: 0.8410 (mttm) cc_final: 0.7917 (mtmm) REVERT: P 151 LEU cc_start: 0.8627 (OUTLIER) cc_final: 0.8331 (tp) REVERT: P 155 TYR cc_start: 0.7830 (m-80) cc_final: 0.7505 (m-80) REVERT: P 617 GLU cc_start: 0.7893 (mm-30) cc_final: 0.7690 (mt-10) REVERT: P 666 LEU cc_start: 0.8786 (mp) cc_final: 0.8545 (mt) REVERT: Q 59 GLU cc_start: 0.7750 (OUTLIER) cc_final: 0.7428 (pt0) REVERT: Q 79 ASN cc_start: 0.8111 (m110) cc_final: 0.7873 (m110) REVERT: Q 169 MET cc_start: 0.8218 (mmm) cc_final: 0.7943 (mtp) REVERT: R 1 MET cc_start: 0.9319 (ptt) cc_final: 0.9044 (ptt) REVERT: R 46 ASP cc_start: 0.6847 (t70) cc_final: 0.6461 (t70) REVERT: R 53 ASP cc_start: 0.6617 (m-30) cc_final: 0.6334 (m-30) REVERT: R 62 ASP cc_start: 0.8488 (m-30) cc_final: 0.8126 (m-30) REVERT: R 126 ASN cc_start: 0.9077 (m-40) cc_final: 0.8475 (m110) REVERT: R 151 GLU cc_start: 0.7957 (mt-10) cc_final: 0.7624 (mt-10) REVERT: R 202 GLU cc_start: 0.8042 (OUTLIER) cc_final: 0.7596 (tt0) REVERT: S 514 GLU cc_start: 0.8582 (tt0) cc_final: 0.7877 (tt0) REVERT: S 517 GLU cc_start: 0.7089 (tt0) cc_final: 0.6860 (tt0) REVERT: U 6 ASN cc_start: 0.5088 (OUTLIER) cc_final: 0.4799 (p0) REVERT: U 120 ASP cc_start: 0.8172 (m-30) cc_final: 0.7602 (m-30) REVERT: U 131 GLN cc_start: 0.8157 (tp40) cc_final: 0.7498 (tp40) REVERT: U 172 ASN cc_start: 0.8874 (t0) cc_final: 0.8574 (t0) REVERT: U 547 ARG cc_start: 0.8209 (OUTLIER) cc_final: 0.3323 (tmt-80) REVERT: U 602 LYS cc_start: 0.8498 (mttp) cc_final: 0.8028 (mmtm) REVERT: U 617 GLU cc_start: 0.7529 (mm-30) cc_final: 0.6882 (mt-10) REVERT: U 658 LEU cc_start: 0.8444 (OUTLIER) cc_final: 0.7639 (mp) REVERT: U 666 LEU cc_start: 0.8982 (OUTLIER) cc_final: 0.8188 (mt) REVERT: V 64 LEU cc_start: 0.8785 (OUTLIER) cc_final: 0.8561 (mt) REVERT: V 83 LEU cc_start: 0.8987 (OUTLIER) cc_final: 0.8494 (mt) REVERT: V 219 GLU cc_start: 0.8099 (mm-30) cc_final: 0.7698 (mm-30) REVERT: W 49 LYS cc_start: 0.8258 (mttm) cc_final: 0.7945 (mmtt) REVERT: W 96 ARG cc_start: 0.9122 (OUTLIER) cc_final: 0.6470 (tpt90) REVERT: W 112 ARG cc_start: 0.8859 (OUTLIER) cc_final: 0.7448 (ptp-170) REVERT: W 161 ASP cc_start: 0.8881 (OUTLIER) cc_final: 0.8253 (t70) REVERT: W 180 LEU cc_start: 0.9132 (OUTLIER) cc_final: 0.8819 (tp) REVERT: W 218 LYS cc_start: 0.7794 (tttt) cc_final: 0.7406 (tmtt) REVERT: Z 130 LEU cc_start: 0.7715 (OUTLIER) cc_final: 0.7409 (mt) REVERT: Z 189 MET cc_start: 0.8970 (tpt) cc_final: 0.8595 (tpt) REVERT: Z 390 GLU cc_start: 0.7606 (mm-30) cc_final: 0.7262 (mm-30) REVERT: Z 617 GLU cc_start: 0.8021 (mm-30) cc_final: 0.7577 (mt-10) REVERT: Z 682 ASP cc_start: 0.8292 (OUTLIER) cc_final: 0.7947 (t0) REVERT: 0 64 LEU cc_start: 0.8613 (OUTLIER) cc_final: 0.8244 (mp) REVERT: 0 86 MET cc_start: 0.8338 (ttm) cc_final: 0.7961 (tpp) REVERT: 0 169 MET cc_start: 0.8296 (mmm) cc_final: 0.8006 (mmm) REVERT: 0 225 LYS cc_start: 0.8513 (tttt) cc_final: 0.8277 (tttp) REVERT: 0 231 GLU cc_start: 0.8133 (OUTLIER) cc_final: 0.7852 (tm-30) REVERT: 1 49 LYS cc_start: 0.8040 (mttp) cc_final: 0.7580 (mtmt) REVERT: 1 161 ASP cc_start: 0.8667 (OUTLIER) cc_final: 0.8346 (t70) REVERT: 1 184 GLU cc_start: 0.7863 (mm-30) cc_final: 0.7299 (mm-30) REVERT: 1 201 LYS cc_start: 0.8285 (mtpp) cc_final: 0.7761 (tttp) REVERT: 1 202 GLU cc_start: 0.8057 (OUTLIER) cc_final: 0.7693 (tt0) REVERT: 1 221 LEU cc_start: 0.8513 (mt) cc_final: 0.8171 (mt) REVERT: 2 472 GLU cc_start: 0.7686 (pt0) cc_final: 0.6448 (mt-10) REVERT: 4 151 LEU cc_start: 0.8630 (OUTLIER) cc_final: 0.8300 (tp) REVERT: 4 219 ARG cc_start: 0.8211 (mtm180) cc_final: 0.8002 (mtm-85) REVERT: 4 617 GLU cc_start: 0.7831 (mm-30) cc_final: 0.7629 (mt-10) REVERT: 5 12 VAL cc_start: 0.8883 (OUTLIER) cc_final: 0.8431 (t) REVERT: 5 59 GLU cc_start: 0.7686 (OUTLIER) cc_final: 0.7304 (pt0) REVERT: 5 79 ASN cc_start: 0.8120 (m110) cc_final: 0.7833 (m110) REVERT: 5 123 LYS cc_start: 0.8253 (tttt) cc_final: 0.7766 (tttp) REVERT: 6 1 MET cc_start: 0.9328 (ptt) cc_final: 0.8985 (ptt) REVERT: 6 46 ASP cc_start: 0.6826 (t70) cc_final: 0.6553 (t70) REVERT: 6 53 ASP cc_start: 0.6671 (m-30) cc_final: 0.6359 (m-30) REVERT: 6 62 ASP cc_start: 0.8517 (m-30) cc_final: 0.8089 (m-30) REVERT: 6 126 ASN cc_start: 0.9086 (m-40) cc_final: 0.8473 (m110) REVERT: 6 172 GLU cc_start: 0.7279 (mm-30) cc_final: 0.6890 (mm-30) REVERT: 6 202 GLU cc_start: 0.8075 (OUTLIER) cc_final: 0.7671 (tt0) REVERT: 7 516 GLU cc_start: 0.8540 (tt0) cc_final: 0.8176 (tt0) REVERT: 9 19 LYS cc_start: 0.8378 (tttt) cc_final: 0.7708 (mmtt) REVERT: 9 131 GLN cc_start: 0.8087 (tp40) cc_final: 0.7562 (tp40) REVERT: 9 172 ASN cc_start: 0.8785 (t0) cc_final: 0.8476 (t0) REVERT: 9 547 ARG cc_start: 0.8201 (OUTLIER) cc_final: 0.3728 (tmt-80) REVERT: 9 614 ARG cc_start: 0.8060 (mmp80) cc_final: 0.7718 (mmt90) REVERT: 9 617 GLU cc_start: 0.7510 (mm-30) cc_final: 0.7051 (mt-10) REVERT: 9 666 LEU cc_start: 0.8878 (OUTLIER) cc_final: 0.8093 (mt) REVERT: 9 689 ARG cc_start: 0.7313 (ttm110) cc_final: 0.6813 (mtm180) REVERT: a 64 LEU cc_start: 0.8784 (OUTLIER) cc_final: 0.8550 (mt) REVERT: a 83 LEU cc_start: 0.9019 (OUTLIER) cc_final: 0.8469 (mt) REVERT: a 219 GLU cc_start: 0.8164 (mm-30) cc_final: 0.7814 (mm-30) REVERT: b 49 LYS cc_start: 0.8294 (mttm) cc_final: 0.7966 (mmtt) REVERT: b 96 ARG cc_start: 0.9116 (OUTLIER) cc_final: 0.6464 (tpt90) REVERT: b 100 MET cc_start: 0.8229 (mmt) cc_final: 0.7989 (mmt) REVERT: b 112 ARG cc_start: 0.8894 (OUTLIER) cc_final: 0.7556 (ptp-170) REVERT: b 161 ASP cc_start: 0.8831 (OUTLIER) cc_final: 0.8222 (t70) REVERT: b 182 ASP cc_start: 0.8357 (m-30) cc_final: 0.8000 (m-30) REVERT: c 475 GLU cc_start: 0.7286 (mt-10) cc_final: 0.7008 (mt-10) REVERT: c 514 GLU cc_start: 0.8610 (tt0) cc_final: 0.7981 (tt0) REVERT: e 189 MET cc_start: 0.8902 (tpt) cc_final: 0.8536 (tpt) REVERT: e 390 GLU cc_start: 0.7549 (mm-30) cc_final: 0.7245 (mm-30) REVERT: e 617 GLU cc_start: 0.7961 (mm-30) cc_final: 0.7754 (mt-10) REVERT: e 682 ASP cc_start: 0.8274 (OUTLIER) cc_final: 0.7922 (t0) REVERT: e 684 LYS cc_start: 0.7938 (ttpp) cc_final: 0.7593 (ptmt) REVERT: f 12 VAL cc_start: 0.9081 (OUTLIER) cc_final: 0.8512 (t) REVERT: f 59 GLU cc_start: 0.7466 (OUTLIER) cc_final: 0.7078 (pt0) REVERT: f 64 LEU cc_start: 0.8603 (OUTLIER) cc_final: 0.8207 (mp) REVERT: f 231 GLU cc_start: 0.8086 (OUTLIER) cc_final: 0.7815 (tm-30) REVERT: g 49 LYS cc_start: 0.8074 (mttp) cc_final: 0.7593 (mtmt) REVERT: g 65 GLU cc_start: 0.8019 (tt0) cc_final: 0.7755 (tt0) REVERT: g 184 GLU cc_start: 0.7851 (mm-30) cc_final: 0.7216 (mm-30) REVERT: g 221 LEU cc_start: 0.8548 (mt) cc_final: 0.8215 (mt) REVERT: j 58 LEU cc_start: 0.8843 (tp) cc_final: 0.8612 (tt) REVERT: j 106 LYS cc_start: 0.8540 (mttm) cc_final: 0.7981 (mtmm) REVERT: j 151 LEU cc_start: 0.8592 (OUTLIER) cc_final: 0.8249 (tp) REVERT: j 155 TYR cc_start: 0.7772 (m-80) cc_final: 0.7504 (m-80) REVERT: j 340 LYS cc_start: 0.8804 (tttt) cc_final: 0.8500 (tttt) REVERT: j 617 GLU cc_start: 0.8007 (mm-30) cc_final: 0.7576 (mt-10) REVERT: k 12 VAL cc_start: 0.8922 (OUTLIER) cc_final: 0.8474 (t) REVERT: k 59 GLU cc_start: 0.7756 (OUTLIER) cc_final: 0.7428 (pt0) REVERT: k 64 LEU cc_start: 0.8872 (OUTLIER) cc_final: 0.8667 (mp) REVERT: k 79 ASN cc_start: 0.8124 (m110) cc_final: 0.7838 (m110) REVERT: l 46 ASP cc_start: 0.6754 (t70) cc_final: 0.6445 (t70) REVERT: l 53 ASP cc_start: 0.6626 (m-30) cc_final: 0.6310 (m-30) REVERT: l 62 ASP cc_start: 0.8468 (m-30) cc_final: 0.7990 (m-30) REVERT: l 126 ASN cc_start: 0.9088 (m-40) cc_final: 0.8503 (m-40) REVERT: l 172 GLU cc_start: 0.7234 (mm-30) cc_final: 0.6933 (mm-30) REVERT: l 202 GLU cc_start: 0.8029 (OUTLIER) cc_final: 0.7596 (tt0) REVERT: m 516 GLU cc_start: 0.8521 (tt0) cc_final: 0.8153 (tt0) REVERT: o 120 ASP cc_start: 0.8139 (m-30) cc_final: 0.7571 (m-30) REVERT: o 131 GLN cc_start: 0.8139 (tp40) cc_final: 0.7505 (tp40) REVERT: o 172 ASN cc_start: 0.8736 (t0) cc_final: 0.8447 (t0) REVERT: o 219 ARG cc_start: 0.7855 (mtm180) cc_final: 0.7530 (mtm-85) REVERT: o 547 ARG cc_start: 0.8194 (OUTLIER) cc_final: 0.3427 (tmt-80) REVERT: o 666 LEU cc_start: 0.8923 (OUTLIER) cc_final: 0.8155 (mt) REVERT: o 689 ARG cc_start: 0.7287 (ttm110) cc_final: 0.6901 (mtm180) REVERT: p 64 LEU cc_start: 0.8739 (OUTLIER) cc_final: 0.8497 (mt) REVERT: p 83 LEU cc_start: 0.8985 (OUTLIER) cc_final: 0.8440 (mt) REVERT: q 49 LYS cc_start: 0.8291 (mttm) cc_final: 0.7977 (mmtt) REVERT: q 96 ARG cc_start: 0.9112 (OUTLIER) cc_final: 0.6469 (tpt90) REVERT: q 100 MET cc_start: 0.8395 (mmt) cc_final: 0.8079 (mmt) REVERT: q 112 ARG cc_start: 0.8863 (OUTLIER) cc_final: 0.7593 (ptp-170) REVERT: q 161 ASP cc_start: 0.8874 (OUTLIER) cc_final: 0.8263 (t70) REVERT: q 180 LEU cc_start: 0.9141 (OUTLIER) cc_final: 0.8852 (tp) REVERT: r 514 GLU cc_start: 0.8529 (tt0) cc_final: 0.8273 (tt0) REVERT: t 89 SER cc_start: 0.8743 (m) cc_final: 0.8483 (p) REVERT: t 189 MET cc_start: 0.8963 (tpt) cc_final: 0.8580 (tpt) REVERT: t 390 GLU cc_start: 0.7534 (mm-30) cc_final: 0.7235 (mm-30) REVERT: t 446 ASP cc_start: 0.8165 (t0) cc_final: 0.7716 (t0) REVERT: t 682 ASP cc_start: 0.8282 (OUTLIER) cc_final: 0.7947 (t0) REVERT: u 59 GLU cc_start: 0.7456 (OUTLIER) cc_final: 0.7102 (pt0) REVERT: u 64 LEU cc_start: 0.8671 (OUTLIER) cc_final: 0.8248 (mp) REVERT: u 86 MET cc_start: 0.8335 (ttm) cc_final: 0.7992 (tpp) REVERT: u 231 GLU cc_start: 0.8149 (OUTLIER) cc_final: 0.7862 (tm-30) REVERT: v 49 LYS cc_start: 0.8055 (mttp) cc_final: 0.7552 (mtmt) REVERT: v 184 GLU cc_start: 0.7866 (mm-30) cc_final: 0.7299 (mm-30) REVERT: v 221 LEU cc_start: 0.8530 (mt) cc_final: 0.8196 (mt) outliers start: 405 outliers final: 315 residues processed: 2325 average time/residue: 1.0930 time to fit residues: 4293.2619 Evaluate side-chains 2430 residues out of total 13536 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 384 poor density : 2046 time to evaluate : 10.163 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 LYS Chi-restraints excluded: chain A residue 26 LEU Chi-restraints excluded: chain A residue 131 GLN Chi-restraints excluded: chain A residue 151 LEU Chi-restraints excluded: chain A residue 176 LYS Chi-restraints excluded: chain A residue 249 THR Chi-restraints excluded: chain A residue 263 GLU Chi-restraints excluded: chain A residue 372 GLU Chi-restraints excluded: chain A residue 378 VAL Chi-restraints excluded: chain A residue 413 PHE Chi-restraints excluded: chain A residue 433 MET Chi-restraints excluded: chain A residue 609 SER Chi-restraints excluded: chain A residue 686 ILE Chi-restraints excluded: chain B residue 12 VAL Chi-restraints excluded: chain B residue 24 THR Chi-restraints excluded: chain B residue 47 VAL Chi-restraints excluded: chain B residue 51 LYS Chi-restraints excluded: chain B residue 56 ASP Chi-restraints excluded: chain B residue 59 GLU Chi-restraints excluded: chain B residue 69 ILE Chi-restraints excluded: chain B residue 79 ASN Chi-restraints excluded: chain B residue 110 SER Chi-restraints excluded: chain B residue 113 THR Chi-restraints excluded: chain B residue 117 VAL Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 134 ILE Chi-restraints excluded: chain B residue 137 ASP Chi-restraints excluded: chain B residue 172 ILE Chi-restraints excluded: chain C residue 37 SER Chi-restraints excluded: chain C residue 130 CYS Chi-restraints excluded: chain C residue 161 ASP Chi-restraints excluded: chain C residue 179 LYS Chi-restraints excluded: chain C residue 180 LEU Chi-restraints excluded: chain C residue 202 GLU Chi-restraints excluded: chain D residue 26 LEU Chi-restraints excluded: chain D residue 43 SER Chi-restraints excluded: chain D residue 89 SER Chi-restraints excluded: chain D residue 230 GLU Chi-restraints excluded: chain D residue 372 GLU Chi-restraints excluded: chain D residue 378 VAL Chi-restraints excluded: chain D residue 390 GLU Chi-restraints excluded: chain D residue 422 LEU Chi-restraints excluded: chain D residue 547 ARG Chi-restraints excluded: chain D residue 666 LEU Chi-restraints excluded: chain D residue 682 ASP Chi-restraints excluded: chain E residue 24 THR Chi-restraints excluded: chain E residue 56 ASP Chi-restraints excluded: chain E residue 64 LEU Chi-restraints excluded: chain E residue 71 ILE Chi-restraints excluded: chain E residue 79 ASN Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain E residue 95 THR Chi-restraints excluded: chain E residue 117 VAL Chi-restraints excluded: chain E residue 122 ILE Chi-restraints excluded: chain E residue 134 ILE Chi-restraints excluded: chain E residue 137 ASP Chi-restraints excluded: chain E residue 155 GLU Chi-restraints excluded: chain E residue 172 ILE Chi-restraints excluded: chain F residue 96 ARG Chi-restraints excluded: chain F residue 112 ARG Chi-restraints excluded: chain F residue 130 CYS Chi-restraints excluded: chain F residue 135 ASP Chi-restraints excluded: chain F residue 161 ASP Chi-restraints excluded: chain F residue 180 LEU Chi-restraints excluded: chain I residue 6 ASN Chi-restraints excluded: chain I residue 12 LEU Chi-restraints excluded: chain I residue 16 LYS Chi-restraints excluded: chain I residue 130 LEU Chi-restraints excluded: chain I residue 131 GLN Chi-restraints excluded: chain I residue 223 SER Chi-restraints excluded: chain I residue 230 GLU Chi-restraints excluded: chain I residue 372 GLU Chi-restraints excluded: chain I residue 383 GLU Chi-restraints excluded: chain I residue 663 ILE Chi-restraints excluded: chain I residue 682 ASP Chi-restraints excluded: chain I residue 686 ILE Chi-restraints excluded: chain I residue 688 GLU Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 12 VAL Chi-restraints excluded: chain J residue 64 LEU Chi-restraints excluded: chain J residue 69 ILE Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain J residue 110 SER Chi-restraints excluded: chain J residue 117 VAL Chi-restraints excluded: chain J residue 146 ASP Chi-restraints excluded: chain J residue 172 ILE Chi-restraints excluded: chain J residue 231 GLU Chi-restraints excluded: chain K residue 74 CYS Chi-restraints excluded: chain K residue 127 ILE Chi-restraints excluded: chain K residue 130 CYS Chi-restraints excluded: chain K residue 150 LEU Chi-restraints excluded: chain K residue 161 ASP Chi-restraints excluded: chain K residue 180 LEU Chi-restraints excluded: chain K residue 202 GLU Chi-restraints excluded: chain L residue 518 ARG Chi-restraints excluded: chain P residue 16 LYS Chi-restraints excluded: chain P residue 26 LEU Chi-restraints excluded: chain P residue 151 LEU Chi-restraints excluded: chain P residue 263 GLU Chi-restraints excluded: chain P residue 365 VAL Chi-restraints excluded: chain P residue 372 GLU Chi-restraints excluded: chain P residue 378 VAL Chi-restraints excluded: chain P residue 405 LEU Chi-restraints excluded: chain P residue 413 PHE Chi-restraints excluded: chain P residue 433 MET Chi-restraints excluded: chain P residue 686 ILE Chi-restraints excluded: chain Q residue 12 VAL Chi-restraints excluded: chain Q residue 24 THR Chi-restraints excluded: chain Q residue 47 VAL Chi-restraints excluded: chain Q residue 51 LYS Chi-restraints excluded: chain Q residue 56 ASP Chi-restraints excluded: chain Q residue 59 GLU Chi-restraints excluded: chain Q residue 69 ILE Chi-restraints excluded: chain Q residue 86 MET Chi-restraints excluded: chain Q residue 110 SER Chi-restraints excluded: chain Q residue 113 THR Chi-restraints excluded: chain Q residue 117 VAL Chi-restraints excluded: chain Q residue 122 ILE Chi-restraints excluded: chain Q residue 134 ILE Chi-restraints excluded: chain Q residue 137 ASP Chi-restraints excluded: chain Q residue 155 GLU Chi-restraints excluded: chain Q residue 172 ILE Chi-restraints excluded: chain R residue 37 SER Chi-restraints excluded: chain R residue 130 CYS Chi-restraints excluded: chain R residue 161 ASP Chi-restraints excluded: chain R residue 180 LEU Chi-restraints excluded: chain R residue 202 GLU Chi-restraints excluded: chain S residue 472 GLU Chi-restraints excluded: chain U residue 6 ASN Chi-restraints excluded: chain U residue 26 LEU Chi-restraints excluded: chain U residue 36 ASN Chi-restraints excluded: chain U residue 43 SER Chi-restraints excluded: chain U residue 89 SER Chi-restraints excluded: chain U residue 99 SER Chi-restraints excluded: chain U residue 151 LEU Chi-restraints excluded: chain U residue 228 LYS Chi-restraints excluded: chain U residue 230 GLU Chi-restraints excluded: chain U residue 378 VAL Chi-restraints excluded: chain U residue 390 GLU Chi-restraints excluded: chain U residue 422 LEU Chi-restraints excluded: chain U residue 547 ARG Chi-restraints excluded: chain U residue 658 LEU Chi-restraints excluded: chain U residue 666 LEU Chi-restraints excluded: chain U residue 682 ASP Chi-restraints excluded: chain U residue 712 LYS Chi-restraints excluded: chain V residue 24 THR Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 64 LEU Chi-restraints excluded: chain V residue 71 ILE Chi-restraints excluded: chain V residue 79 ASN Chi-restraints excluded: chain V residue 83 LEU Chi-restraints excluded: chain V residue 95 THR Chi-restraints excluded: chain V residue 110 SER Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 122 ILE Chi-restraints excluded: chain V residue 134 ILE Chi-restraints excluded: chain V residue 137 ASP Chi-restraints excluded: chain V residue 172 ILE Chi-restraints excluded: chain W residue 96 ARG Chi-restraints excluded: chain W residue 112 ARG Chi-restraints excluded: chain W residue 130 CYS Chi-restraints excluded: chain W residue 135 ASP Chi-restraints excluded: chain W residue 161 ASP Chi-restraints excluded: chain W residue 180 LEU Chi-restraints excluded: chain Z residue 6 ASN Chi-restraints excluded: chain Z residue 12 LEU Chi-restraints excluded: chain Z residue 16 LYS Chi-restraints excluded: chain Z residue 43 SER Chi-restraints excluded: chain Z residue 130 LEU Chi-restraints excluded: chain Z residue 223 SER Chi-restraints excluded: chain Z residue 230 GLU Chi-restraints excluded: chain Z residue 372 GLU Chi-restraints excluded: chain Z residue 383 GLU Chi-restraints excluded: chain Z residue 610 ASP Chi-restraints excluded: chain Z residue 643 GLN Chi-restraints excluded: chain Z residue 663 ILE Chi-restraints excluded: chain Z residue 682 ASP Chi-restraints excluded: chain Z residue 686 ILE Chi-restraints excluded: chain 0 residue 1 MET Chi-restraints excluded: chain 0 residue 12 VAL Chi-restraints excluded: chain 0 residue 64 LEU Chi-restraints excluded: chain 0 residue 67 ASP Chi-restraints excluded: chain 0 residue 69 ILE Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 0 residue 110 SER Chi-restraints excluded: chain 0 residue 117 VAL Chi-restraints excluded: chain 0 residue 146 ASP Chi-restraints excluded: chain 0 residue 172 ILE Chi-restraints excluded: chain 0 residue 231 GLU Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 74 CYS Chi-restraints excluded: chain 1 residue 127 ILE Chi-restraints excluded: chain 1 residue 130 CYS Chi-restraints excluded: chain 1 residue 150 LEU Chi-restraints excluded: chain 1 residue 161 ASP Chi-restraints excluded: chain 1 residue 180 LEU Chi-restraints excluded: chain 1 residue 202 GLU Chi-restraints excluded: chain 2 residue 518 ARG Chi-restraints excluded: chain 4 residue 16 LYS Chi-restraints excluded: chain 4 residue 26 LEU Chi-restraints excluded: chain 4 residue 131 GLN Chi-restraints excluded: chain 4 residue 151 LEU Chi-restraints excluded: chain 4 residue 176 LYS Chi-restraints excluded: chain 4 residue 249 THR Chi-restraints excluded: chain 4 residue 263 GLU Chi-restraints excluded: chain 4 residue 362 ASN Chi-restraints excluded: chain 4 residue 372 GLU Chi-restraints excluded: chain 4 residue 378 VAL Chi-restraints excluded: chain 4 residue 413 PHE Chi-restraints excluded: chain 4 residue 433 MET Chi-restraints excluded: chain 4 residue 609 SER Chi-restraints excluded: chain 4 residue 686 ILE Chi-restraints excluded: chain 5 residue 12 VAL Chi-restraints excluded: chain 5 residue 24 THR Chi-restraints excluded: chain 5 residue 47 VAL Chi-restraints excluded: chain 5 residue 51 LYS Chi-restraints excluded: chain 5 residue 56 ASP Chi-restraints excluded: chain 5 residue 59 GLU Chi-restraints excluded: chain 5 residue 110 SER Chi-restraints excluded: chain 5 residue 113 THR Chi-restraints excluded: chain 5 residue 117 VAL Chi-restraints excluded: chain 5 residue 122 ILE Chi-restraints excluded: chain 5 residue 137 ASP Chi-restraints excluded: chain 5 residue 169 MET Chi-restraints excluded: chain 5 residue 172 ILE Chi-restraints excluded: chain 6 residue 130 CYS Chi-restraints excluded: chain 6 residue 135 ASP Chi-restraints excluded: chain 6 residue 180 LEU Chi-restraints excluded: chain 6 residue 202 GLU Chi-restraints excluded: chain 9 residue 26 LEU Chi-restraints excluded: chain 9 residue 43 SER Chi-restraints excluded: chain 9 residue 89 SER Chi-restraints excluded: chain 9 residue 230 GLU Chi-restraints excluded: chain 9 residue 353 GLU Chi-restraints excluded: chain 9 residue 378 VAL Chi-restraints excluded: chain 9 residue 390 GLU Chi-restraints excluded: chain 9 residue 422 LEU Chi-restraints excluded: chain 9 residue 547 ARG Chi-restraints excluded: chain 9 residue 666 LEU Chi-restraints excluded: chain 9 residue 682 ASP Chi-restraints excluded: chain 9 residue 686 ILE Chi-restraints excluded: chain a residue 24 THR Chi-restraints excluded: chain a residue 56 ASP Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 79 ASN Chi-restraints excluded: chain a residue 83 LEU Chi-restraints excluded: chain a residue 110 SER Chi-restraints excluded: chain a residue 117 VAL Chi-restraints excluded: chain a residue 122 ILE Chi-restraints excluded: chain a residue 134 ILE Chi-restraints excluded: chain a residue 137 ASP Chi-restraints excluded: chain a residue 155 GLU Chi-restraints excluded: chain a residue 172 ILE Chi-restraints excluded: chain b residue 96 ARG Chi-restraints excluded: chain b residue 112 ARG Chi-restraints excluded: chain b residue 135 ASP Chi-restraints excluded: chain b residue 161 ASP Chi-restraints excluded: chain e residue 6 ASN Chi-restraints excluded: chain e residue 12 LEU Chi-restraints excluded: chain e residue 16 LYS Chi-restraints excluded: chain e residue 89 SER Chi-restraints excluded: chain e residue 223 SER Chi-restraints excluded: chain e residue 230 GLU Chi-restraints excluded: chain e residue 372 GLU Chi-restraints excluded: chain e residue 609 SER Chi-restraints excluded: chain e residue 643 GLN Chi-restraints excluded: chain e residue 663 ILE Chi-restraints excluded: chain e residue 682 ASP Chi-restraints excluded: chain e residue 686 ILE Chi-restraints excluded: chain f residue 1 MET Chi-restraints excluded: chain f residue 12 VAL Chi-restraints excluded: chain f residue 59 GLU Chi-restraints excluded: chain f residue 64 LEU Chi-restraints excluded: chain f residue 69 ILE Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain f residue 110 SER Chi-restraints excluded: chain f residue 117 VAL Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 172 ILE Chi-restraints excluded: chain f residue 231 GLU Chi-restraints excluded: chain g residue 47 ILE Chi-restraints excluded: chain g residue 74 CYS Chi-restraints excluded: chain g residue 127 ILE Chi-restraints excluded: chain g residue 130 CYS Chi-restraints excluded: chain g residue 150 LEU Chi-restraints excluded: chain g residue 180 LEU Chi-restraints excluded: chain h residue 518 ARG Chi-restraints excluded: chain j residue 16 LYS Chi-restraints excluded: chain j residue 26 LEU Chi-restraints excluded: chain j residue 131 GLN Chi-restraints excluded: chain j residue 133 MET Chi-restraints excluded: chain j residue 151 LEU Chi-restraints excluded: chain j residue 176 LYS Chi-restraints excluded: chain j residue 372 GLU Chi-restraints excluded: chain j residue 378 VAL Chi-restraints excluded: chain j residue 413 PHE Chi-restraints excluded: chain j residue 433 MET Chi-restraints excluded: chain j residue 609 SER Chi-restraints excluded: chain j residue 686 ILE Chi-restraints excluded: chain k residue 12 VAL Chi-restraints excluded: chain k residue 24 THR Chi-restraints excluded: chain k residue 47 VAL Chi-restraints excluded: chain k residue 51 LYS Chi-restraints excluded: chain k residue 56 ASP Chi-restraints excluded: chain k residue 59 GLU Chi-restraints excluded: chain k residue 64 LEU Chi-restraints excluded: chain k residue 69 ILE Chi-restraints excluded: chain k residue 86 MET Chi-restraints excluded: chain k residue 110 SER Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain k residue 117 VAL Chi-restraints excluded: chain k residue 122 ILE Chi-restraints excluded: chain k residue 134 ILE Chi-restraints excluded: chain k residue 137 ASP Chi-restraints excluded: chain k residue 155 GLU Chi-restraints excluded: chain k residue 172 ILE Chi-restraints excluded: chain l residue 130 CYS Chi-restraints excluded: chain l residue 135 ASP Chi-restraints excluded: chain l residue 161 ASP Chi-restraints excluded: chain l residue 180 LEU Chi-restraints excluded: chain l residue 202 GLU Chi-restraints excluded: chain m residue 472 GLU Chi-restraints excluded: chain o residue 26 LEU Chi-restraints excluded: chain o residue 43 SER Chi-restraints excluded: chain o residue 89 SER Chi-restraints excluded: chain o residue 99 SER Chi-restraints excluded: chain o residue 133 MET Chi-restraints excluded: chain o residue 151 LEU Chi-restraints excluded: chain o residue 230 GLU Chi-restraints excluded: chain o residue 353 GLU Chi-restraints excluded: chain o residue 378 VAL Chi-restraints excluded: chain o residue 390 GLU Chi-restraints excluded: chain o residue 422 LEU Chi-restraints excluded: chain o residue 547 ARG Chi-restraints excluded: chain o residue 666 LEU Chi-restraints excluded: chain o residue 682 ASP Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 56 ASP Chi-restraints excluded: chain p residue 64 LEU Chi-restraints excluded: chain p residue 71 ILE Chi-restraints excluded: chain p residue 79 ASN Chi-restraints excluded: chain p residue 83 LEU Chi-restraints excluded: chain p residue 95 THR Chi-restraints excluded: chain p residue 117 VAL Chi-restraints excluded: chain p residue 122 ILE Chi-restraints excluded: chain p residue 134 ILE Chi-restraints excluded: chain p residue 137 ASP Chi-restraints excluded: chain p residue 155 GLU Chi-restraints excluded: chain p residue 172 ILE Chi-restraints excluded: chain q residue 96 ARG Chi-restraints excluded: chain q residue 112 ARG Chi-restraints excluded: chain q residue 135 ASP Chi-restraints excluded: chain q residue 161 ASP Chi-restraints excluded: chain q residue 180 LEU Chi-restraints excluded: chain t residue 6 ASN Chi-restraints excluded: chain t residue 12 LEU Chi-restraints excluded: chain t residue 16 LYS Chi-restraints excluded: chain t residue 43 SER Chi-restraints excluded: chain t residue 79 ASP Chi-restraints excluded: chain t residue 223 SER Chi-restraints excluded: chain t residue 230 GLU Chi-restraints excluded: chain t residue 609 SER Chi-restraints excluded: chain t residue 663 ILE Chi-restraints excluded: chain t residue 682 ASP Chi-restraints excluded: chain t residue 686 ILE Chi-restraints excluded: chain u residue 1 MET Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 59 GLU Chi-restraints excluded: chain u residue 64 LEU Chi-restraints excluded: chain u residue 67 ASP Chi-restraints excluded: chain u residue 69 ILE Chi-restraints excluded: chain u residue 83 LEU Chi-restraints excluded: chain u residue 110 SER Chi-restraints excluded: chain u residue 117 VAL Chi-restraints excluded: chain u residue 146 ASP Chi-restraints excluded: chain u residue 172 ILE Chi-restraints excluded: chain u residue 231 GLU Chi-restraints excluded: chain v residue 47 ILE Chi-restraints excluded: chain v residue 74 CYS Chi-restraints excluded: chain v residue 127 ILE Chi-restraints excluded: chain v residue 130 CYS Chi-restraints excluded: chain v residue 150 LEU Chi-restraints excluded: chain v residue 180 LEU Chi-restraints excluded: chain w residue 518 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1488 random chunks: chunk 937 optimal weight: 6.9990 chunk 1257 optimal weight: 5.9990 chunk 361 optimal weight: 0.0970 chunk 1088 optimal weight: 0.9990 chunk 174 optimal weight: 1.9990 chunk 328 optimal weight: 2.9990 chunk 1182 optimal weight: 0.8980 chunk 494 optimal weight: 3.9990 chunk 1214 optimal weight: 0.7980 chunk 149 optimal weight: 5.9990 chunk 217 optimal weight: 5.9990 overall best weight: 0.9582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 6 ASN P 6 ASN U 6 ASN U 36 ASN Z 6 ASN ** Z 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 389 ASN ** 9 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 6 ASN j 6 ASN k 190 GLN ** o 708 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 709 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 6 ASN ** u 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3395 r_free = 0.3395 target = 0.141152 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 78)----------------| | r_work = 0.3248 r_free = 0.3248 target = 0.128736 restraints weight = 125995.630| |-----------------------------------------------------------------------------| r_work (start): 0.3249 rms_B_bonded: 0.39 r_work: 0.3112 rms_B_bonded: 1.44 restraints_weight: 0.5000 r_work: 0.3008 rms_B_bonded: 2.67 restraints_weight: 0.2500 r_work (final): 0.3008 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8246 moved from start: 0.2812 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.040 125916 Z= 0.153 Angle : 0.495 11.224 170004 Z= 0.257 Chirality : 0.043 0.162 18372 Planarity : 0.004 0.064 22128 Dihedral : 4.417 52.715 16588 Min Nonbonded Distance : 2.150 Molprobity Statistics. All-atom Clashscore : 9.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.95 % Favored : 98.05 % Rotamer: Outliers : 2.77 % Allowed : 15.74 % Favored : 81.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.51 (0.07), residues: 14928 helix: 2.22 (0.06), residues: 6564 sheet: 0.93 (0.12), residues: 1572 loop : -0.17 (0.08), residues: 6792 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP D 335 HIS 0.007 0.001 HIS o 173 PHE 0.025 0.001 PHE 1 147 TYR 0.011 0.001 TYR l 23 ARG 0.006 0.000 ARG j 9 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 55234.87 seconds wall clock time: 949 minutes 46.95 seconds (56986.95 seconds total)